Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33153/Gau-1449180.inp" -scrdir="/scratch/webmo-1704971/33153/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1449181. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Mar-2023 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ------------------------------------- C15H15O2N imine o-vanilin p-toluidine ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 12 B16 13 A15 14 D14 0 H 17 B17 12 A16 13 D15 0 H 16 B18 17 A17 12 D16 0 H 15 B19 14 A18 13 D17 0 O 14 B20 15 A19 16 D18 0 C 21 B21 14 A20 15 D19 0 H 22 B22 21 A21 14 D20 0 H 22 B23 21 A22 14 D21 0 H 22 B24 21 A23 14 D22 0 O 13 B25 14 A24 15 D23 0 H 26 B26 13 A25 14 D24 0 H 11 B27 12 A26 13 D25 0 H 4 B28 5 A27 6 D26 0 H 3 B29 4 A28 5 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.51093 B2 1.34506 B3 1.34232 B4 1.34398 B5 1.34336 B6 1.34481 B7 1.10388 B8 1.10402 B9 1.26686 B10 1.26651 B11 1.34922 B12 1.35165 B13 1.35175 B14 1.34527 B15 1.33903 B16 1.34569 B17 1.10409 B18 1.10448 B19 1.10284 B20 1.373 B21 1.41549 B22 1.11649 B23 1.11683 B24 1.11501 B25 1.36405 B26 0.97097 B27 1.10597 B28 1.10417 B29 1.10363 B30 1.11435 B31 1.11397 B32 1.1143 A1 121.43798 A2 120.95468 A3 120.3882 A4 119.00748 A5 118.26185 A6 119.58775 A7 119.38532 A8 120.06698 A9 121.26736 A10 125.89387 A11 120.37386 A12 120.57732 A13 118.63478 A14 121.28791 A15 119.2968 A16 121.75404 A17 120.36294 A18 119.83551 A19 121.14042 A20 114.57622 A21 109.7123 A22 110.47641 A23 108.07742 A24 118.21056 A25 108.35746 A26 120.17412 A27 120.19631 A28 119.09722 A29 111.03072 A30 109.79251 A31 112.43831 D1 -179.91213 D2 0.15767 D3 0.11153 D4 -0.33549 D5 179.98992 D6 179.71063 D7 179.86625 D8 103.53076 D9 137.78492 D10 179.22145 D11 -179.36331 D12 2.61889 D13 -3.4773 D14 -0.01763 D15 179.67235 D16 -178.03586 D17 176.6004 D18 -178.79677 D19 -71.69579 D20 -56.13262 D21 65.81581 D22 -175.07117 D23 -177.53985 D24 2.63488 D25 1.27654 D26 179.98542 D27 179.95063 D28 135.78695 D29 -104.40111 D30 15.76176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 estimate D2E/DX2 ! ! R2 R(1,31) 1.1144 estimate D2E/DX2 ! ! R3 R(1,32) 1.114 estimate D2E/DX2 ! ! R4 R(1,33) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.3451 estimate D2E/DX2 ! ! R6 R(2,7) 1.3448 estimate D2E/DX2 ! ! R7 R(3,4) 1.3423 estimate D2E/DX2 ! ! R8 R(3,30) 1.1036 estimate D2E/DX2 ! ! R9 R(4,5) 1.344 estimate D2E/DX2 ! ! R10 R(4,29) 1.1042 estimate D2E/DX2 ! ! R11 R(5,6) 1.3434 estimate D2E/DX2 ! ! R12 R(5,10) 1.2669 estimate D2E/DX2 ! ! R13 R(6,7) 1.3419 estimate D2E/DX2 ! ! R14 R(6,9) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.1039 estimate D2E/DX2 ! ! R16 R(10,11) 1.2665 estimate D2E/DX2 ! ! R17 R(11,12) 1.3492 estimate D2E/DX2 ! ! R18 R(11,28) 1.106 estimate D2E/DX2 ! ! R19 R(12,13) 1.3516 estimate D2E/DX2 ! ! R20 R(12,17) 1.3457 estimate D2E/DX2 ! ! R21 R(13,14) 1.3517 estimate D2E/DX2 ! ! R22 R(13,26) 1.3641 estimate D2E/DX2 ! ! R23 R(14,15) 1.3453 estimate D2E/DX2 ! ! R24 R(14,21) 1.373 estimate D2E/DX2 ! ! R25 R(15,16) 1.339 estimate D2E/DX2 ! ! R26 R(15,20) 1.1028 estimate D2E/DX2 ! ! R27 R(16,17) 1.34 estimate D2E/DX2 ! ! R28 R(16,19) 1.1045 estimate D2E/DX2 ! ! R29 R(17,18) 1.1041 estimate D2E/DX2 ! ! R30 R(21,22) 1.4155 estimate D2E/DX2 ! ! R31 R(22,23) 1.1165 estimate D2E/DX2 ! ! R32 R(22,24) 1.1168 estimate D2E/DX2 ! ! R33 R(22,25) 1.115 estimate D2E/DX2 ! ! R34 R(26,27) 0.971 estimate D2E/DX2 ! ! A1 A(2,1,31) 111.0307 estimate D2E/DX2 ! ! A2 A(2,1,32) 109.7925 estimate D2E/DX2 ! ! A3 A(2,1,33) 112.4383 estimate D2E/DX2 ! ! A4 A(31,1,32) 108.3673 estimate D2E/DX2 ! ! A5 A(31,1,33) 107.1404 estimate D2E/DX2 ! ! A6 A(32,1,33) 107.923 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.438 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.2988 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2619 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9547 estimate D2E/DX2 ! ! A11 A(2,3,30) 119.9478 estimate D2E/DX2 ! ! A12 A(4,3,30) 119.0972 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3882 estimate D2E/DX2 ! ! A14 A(3,4,29) 119.4154 estimate D2E/DX2 ! ! A15 A(5,4,29) 120.1963 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.0075 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.067 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.9251 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3157 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.2983 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.3853 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0712 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.5877 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.3406 estimate D2E/DX2 ! ! A25 A(5,10,11) 121.2674 estimate D2E/DX2 ! ! A26 A(10,11,12) 125.8939 estimate D2E/DX2 ! ! A27 A(10,11,28) 113.9038 estimate D2E/DX2 ! ! A28 A(12,11,28) 120.1741 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.3739 estimate D2E/DX2 ! ! A30 A(11,12,17) 120.3261 estimate D2E/DX2 ! ! A31 A(13,12,17) 119.2968 estimate D2E/DX2 ! ! A32 A(12,13,14) 120.5773 estimate D2E/DX2 ! ! A33 A(12,13,26) 121.2119 estimate D2E/DX2 ! ! A34 A(14,13,26) 118.2106 estimate D2E/DX2 ! ! A35 A(13,14,15) 118.6348 estimate D2E/DX2 ! ! A36 A(13,14,21) 120.0588 estimate D2E/DX2 ! ! A37 A(15,14,21) 121.1404 estimate D2E/DX2 ! ! A38 A(14,15,16) 121.2879 estimate D2E/DX2 ! ! A39 A(14,15,20) 119.8355 estimate D2E/DX2 ! ! A40 A(16,15,20) 118.8765 estimate D2E/DX2 ! ! A41 A(15,16,17) 119.5011 estimate D2E/DX2 ! ! A42 A(15,16,19) 120.1291 estimate D2E/DX2 ! ! A43 A(17,16,19) 120.3629 estimate D2E/DX2 ! ! A44 A(12,17,16) 120.6082 estimate D2E/DX2 ! ! A45 A(12,17,18) 121.754 estimate D2E/DX2 ! ! A46 A(16,17,18) 117.6215 estimate D2E/DX2 ! ! A47 A(14,21,22) 114.5762 estimate D2E/DX2 ! ! A48 A(21,22,23) 109.7123 estimate D2E/DX2 ! ! A49 A(21,22,24) 110.4764 estimate D2E/DX2 ! ! A50 A(21,22,25) 108.0774 estimate D2E/DX2 ! ! A51 A(23,22,24) 110.4064 estimate D2E/DX2 ! ! A52 A(23,22,25) 109.1697 estimate D2E/DX2 ! ! A53 A(24,22,25) 108.9501 estimate D2E/DX2 ! ! A54 A(13,26,27) 108.3575 estimate D2E/DX2 ! ! D1 D(31,1,2,3) 135.787 estimate D2E/DX2 ! ! D2 D(31,1,2,7) -43.7812 estimate D2E/DX2 ! ! D3 D(32,1,2,3) -104.4011 estimate D2E/DX2 ! ! D4 D(32,1,2,7) 76.0308 estimate D2E/DX2 ! ! D5 D(33,1,2,3) 15.7618 estimate D2E/DX2 ! ! D6 D(33,1,2,7) -163.8064 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.9121 estimate D2E/DX2 ! ! D8 D(1,2,3,30) 0.2967 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.3355 estimate D2E/DX2 ! ! D10 D(7,2,3,30) 179.8733 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.8326 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.4284 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.251 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.9899 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.1577 estimate D2E/DX2 ! ! D16 D(2,3,4,29) -179.7172 estimate D2E/DX2 ! ! D17 D(30,3,4,5) 179.9506 estimate D2E/DX2 ! ! D18 D(30,3,4,29) 0.0758 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1115 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.8662 estimate D2E/DX2 ! ! D21 D(29,4,5,6) 179.9854 estimate D2E/DX2 ! ! D22 D(29,4,5,10) -0.2599 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.1954 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.8907 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.948 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.3567 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 103.5308 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -76.7193 estimate D2E/DX2 ! ! D29 D(5,6,7,2) 0.0126 estimate D2E/DX2 ! ! D30 D(5,6,7,8) -179.727 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 179.7106 estimate D2E/DX2 ! ! D32 D(9,6,7,8) -0.0289 estimate D2E/DX2 ! ! D33 D(5,10,11,12) 137.7849 estimate D2E/DX2 ! ! D34 D(5,10,11,28) -44.1583 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 179.2215 estimate D2E/DX2 ! ! D36 D(10,11,12,17) -0.1175 estimate D2E/DX2 ! ! D37 D(28,11,12,13) 1.2765 estimate D2E/DX2 ! ! D38 D(28,11,12,17) -178.0624 estimate D2E/DX2 ! ! D39 D(11,12,13,14) -179.3633 estimate D2E/DX2 ! ! D40 D(11,12,13,26) 0.8002 estimate D2E/DX2 ! ! D41 D(17,12,13,14) -0.0176 estimate D2E/DX2 ! ! D42 D(17,12,13,26) -179.8541 estimate D2E/DX2 ! ! D43 D(11,12,17,16) 177.5174 estimate D2E/DX2 ! ! D44 D(11,12,17,18) -0.9817 estimate D2E/DX2 ! ! D45 D(13,12,17,16) -1.8286 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 179.6723 estimate D2E/DX2 ! ! D47 D(12,13,14,15) 2.6189 estimate D2E/DX2 ! ! D48 D(12,13,14,21) 177.9904 estimate D2E/DX2 ! ! D49 D(26,13,14,15) -177.5398 estimate D2E/DX2 ! ! D50 D(26,13,14,21) -2.1683 estimate D2E/DX2 ! ! D51 D(12,13,26,27) -177.5249 estimate D2E/DX2 ! ! D52 D(14,13,26,27) 2.6349 estimate D2E/DX2 ! ! D53 D(13,14,15,16) -3.4773 estimate D2E/DX2 ! ! D54 D(13,14,15,20) 176.6004 estimate D2E/DX2 ! ! D55 D(21,14,15,16) -178.7968 estimate D2E/DX2 ! ! D56 D(21,14,15,20) 1.2809 estimate D2E/DX2 ! ! D57 D(13,14,21,22) 113.0508 estimate D2E/DX2 ! ! D58 D(15,14,21,22) -71.6958 estimate D2E/DX2 ! ! D59 D(14,15,16,17) 1.6901 estimate D2E/DX2 ! ! D60 D(14,15,16,19) -179.2583 estimate D2E/DX2 ! ! D61 D(20,15,16,17) -178.3869 estimate D2E/DX2 ! ! D62 D(20,15,16,19) 0.6647 estimate D2E/DX2 ! ! D63 D(15,16,17,12) 1.0135 estimate D2E/DX2 ! ! D64 D(15,16,17,18) 179.5731 estimate D2E/DX2 ! ! D65 D(19,16,17,12) -178.0359 estimate D2E/DX2 ! ! D66 D(19,16,17,18) 0.5237 estimate D2E/DX2 ! ! D67 D(14,21,22,23) -56.1326 estimate D2E/DX2 ! ! D68 D(14,21,22,24) 65.8158 estimate D2E/DX2 ! ! D69 D(14,21,22,25) -175.0712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 167 maximum allowed number of steps= 198. 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 1.510927 3 6 0 1.147613 0.000000 2.212478 4 6 0 1.136292 -0.001765 3.554748 5 6 0 -0.028734 -0.006764 4.224799 6 6 0 -1.179146 -0.012245 3.531150 7 6 0 -1.161081 -0.008752 2.189395 8 1 0 -2.115987 -0.008772 1.635587 9 1 0 -2.148325 -0.014598 4.059866 10 7 0 -0.032309 -0.010965 5.491651 11 6 0 -0.289958 1.038753 6.151771 12 6 0 -1.067161 1.110295 7.252325 13 6 0 -1.254879 2.292128 7.880800 14 6 0 -2.022324 2.366235 8.991096 15 6 0 -2.550339 1.232502 9.486685 16 6 0 -2.385565 0.058481 8.864176 17 6 0 -1.653020 0.002895 7.743572 18 1 0 -1.531470 -0.982097 7.259804 19 1 0 -2.837827 -0.858638 9.281591 20 1 0 -3.132725 1.261870 10.422747 21 8 0 -2.172426 3.564344 9.644652 22 6 0 -3.480706 4.102413 9.594554 23 1 0 -3.802658 4.211276 8.531049 24 1 0 -4.193769 3.448359 10.152280 25 1 0 -3.459843 5.108119 10.075557 26 8 0 -0.682147 3.439181 7.415087 27 1 0 -0.905402 4.161618 8.024212 28 1 0 0.216095 1.944503 5.768772 29 1 0 2.093492 0.003027 4.105148 30 1 0 2.116440 0.004951 1.683951 31 1 0 -0.745511 -0.725309 -0.399907 32 1 0 -0.260688 1.015231 -0.377208 33 1 0 0.991209 -0.279769 -0.425314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510927 0.000000 3 C 2.492403 1.345061 0.000000 4 C 3.731942 2.338454 1.342319 0.000000 5 C 4.224902 2.714033 2.330939 1.343978 0.000000 6 C 3.722842 2.339196 2.674482 2.315582 1.343364 7 C 2.478232 1.344806 2.308826 2.672482 2.329181 8 H 2.674438 2.119674 3.314207 3.776314 3.325755 9 H 4.593259 3.333557 3.778395 3.323254 2.126014 10 N 5.491757 3.980871 3.485013 2.262147 1.266864 11 C 6.245588 4.764506 4.320145 3.140286 2.207842 12 C 7.414028 5.944346 5.615875 4.445668 3.389996 13 C 8.302746 6.885046 6.569300 5.449255 4.489397 14 C 9.514656 8.101962 7.848391 6.718494 5.685342 15 C 9.900530 8.463806 8.252758 7.092429 5.965042 16 C 9.179758 7.730758 7.532056 6.371588 5.204107 17 C 7.918042 6.448128 6.199723 5.032547 3.875586 18 H 7.484295 6.029884 5.798061 4.669630 3.524308 19 H 9.743637 8.317075 8.160475 7.023146 5.847037 20 H 10.956274 9.530310 9.344631 8.184784 7.046897 21 O 10.509201 9.142290 8.886193 7.794337 6.835426 22 C 11.000026 9.710310 9.630482 8.639456 7.591819 23 H 10.245675 9.026470 9.064457 8.179640 7.111832 24 H 11.512935 10.205482 10.171628 9.156437 8.026234 25 H 11.814408 10.555391 10.447466 9.473981 8.495052 26 O 8.202244 6.866760 6.499472 5.481701 4.741247 27 H 9.084425 7.782139 7.437082 6.440371 5.707845 28 H 6.091512 4.685833 4.158852 3.088143 2.500248 29 H 4.608140 3.333571 2.115867 1.104171 2.125618 30 H 2.704632 2.123507 1.103626 2.112018 3.325330 31 H 1.114354 2.175579 3.306742 4.438918 4.734763 32 H 1.113974 2.159562 3.117769 4.294894 4.719825 33 H 1.114297 2.193125 2.657194 3.992396 4.768476 6 7 8 9 10 6 C 0.000000 7 C 1.341881 0.000000 8 H 2.114437 1.103879 0.000000 9 H 1.104018 2.115029 2.424502 0.000000 10 N 2.271300 3.489847 4.383030 2.554907 0.000000 11 C 2.960221 4.190053 4.982731 2.989840 1.266510 12 C 3.888417 5.185977 5.822379 3.553322 2.329832 13 C 4.922939 6.139621 6.711061 4.551788 3.536516 14 C 6.014909 7.255718 7.730003 5.477342 4.675185 15 C 6.236824 7.531348 7.960476 5.582763 4.883337 16 C 5.468237 6.786501 7.233927 4.810719 4.112975 17 C 4.239020 5.575933 6.125517 3.716898 2.774535 18 H 3.868799 5.176258 5.737669 3.399437 2.513353 19 H 6.044434 7.337100 7.726882 5.334251 4.790942 20 H 7.275572 8.560955 8.936581 6.563891 5.962247 21 O 7.152168 8.328908 8.770147 6.633193 5.883056 22 C 7.680655 8.781727 9.061427 7.025510 6.756118 23 H 7.051237 8.062453 8.258394 6.370738 6.425013 24 H 8.056246 9.195453 9.423535 7.300235 7.141858 25 H 8.616784 9.677718 9.961005 8.009422 7.678880 26 O 5.219609 6.278971 6.880908 5.033466 4.003174 27 H 6.138703 7.176520 7.724778 5.890813 4.958487 28 H 3.283674 4.303924 5.131969 3.514103 1.990566 29 H 3.322629 3.776571 4.880428 4.242096 2.538034 30 H 3.778006 3.316294 4.232726 4.881965 4.372181 31 H 4.018669 2.718572 2.556337 4.728908 5.977407 32 H 4.144217 2.906321 2.922680 4.930654 5.962277 33 H 4.520577 3.397426 3.738371 5.481225 6.010851 11 12 13 14 15 11 C 0.000000 12 C 1.349216 0.000000 13 C 2.343409 1.351646 0.000000 14 C 3.581211 2.347987 1.351747 0.000000 15 C 4.033425 2.684607 2.319459 1.345273 0.000000 16 C 3.565059 2.332931 2.689732 2.339612 1.339027 17 C 2.337685 1.345693 2.327646 2.697792 2.314208 18 H 2.617809 2.143302 3.344053 3.801268 3.301749 19 H 4.459541 3.336147 3.794109 3.339048 2.120750 20 H 5.135401 3.786965 3.324038 2.121848 1.102836 21 O 4.703458 3.600999 2.360424 1.373001 2.367543 22 C 5.605322 4.501555 3.341914 2.346349 3.018874 23 H 5.297634 4.328298 3.255323 2.604882 3.369664 24 H 6.086873 4.863328 3.890189 2.689706 2.837940 25 H 6.481050 5.447766 4.196263 3.280311 4.024223 26 O 2.740773 2.366101 1.364053 2.330470 3.556837 27 H 3.692843 3.151594 1.907274 2.325033 3.663928 28 H 1.105966 2.131567 2.597166 3.946105 4.688601 29 H 3.307904 4.595704 5.541401 6.811548 7.213718 30 H 5.178891 6.508756 7.416058 8.723497 9.174333 31 H 6.800288 7.875884 8.828051 9.968893 10.238903 32 H 6.529087 7.672628 8.415081 9.627757 10.128480 33 H 6.829197 8.069406 8.980596 10.234818 10.633779 16 17 18 19 20 16 C 0.000000 17 C 1.339950 0.000000 18 H 2.094348 1.104090 0.000000 19 H 1.104483 2.124031 2.410277 0.000000 20 H 2.106071 3.309459 4.195666 2.426057 0.000000 21 O 3.598006 4.070357 5.173824 4.487465 2.613235 22 C 4.252783 4.855164 5.924763 5.012311 2.979208 23 H 4.400549 4.790776 5.809086 5.215193 3.567399 24 H 4.052171 4.912078 5.923107 4.598576 2.445344 25 H 5.302863 5.896276 6.981247 6.051402 3.875717 26 O 4.053470 3.585883 4.504793 5.157716 4.448824 27 H 4.442089 4.234698 5.237756 5.524331 4.372926 28 H 4.461753 3.341147 3.720503 5.433593 5.774085 29 H 6.535547 5.222498 4.905372 7.201107 8.295184 30 H 8.475055 7.136375 6.735849 9.111240 10.271326 31 H 9.440727 8.226184 7.704209 9.905905 11.259551 32 H 9.530670 8.301234 7.995509 10.170813 11.178035 33 H 9.889977 8.590841 8.119003 10.450867 11.707430 21 22 23 24 25 21 O 0.000000 22 C 1.415495 0.000000 23 H 2.077569 1.116489 0.000000 24 H 2.087335 1.116827 1.833958 0.000000 25 H 2.055812 1.115009 1.818613 1.816407 0.000000 26 O 2.684689 3.608585 3.402806 4.452393 4.192737 27 H 2.141942 3.016898 2.941674 3.981303 3.410139 28 H 4.832325 5.741038 5.377621 6.397158 6.486091 29 H 7.846473 8.832340 8.488966 9.379114 9.620149 30 H 9.717840 10.521164 9.980564 11.108034 11.294083 31 H 11.015007 11.431423 10.652604 11.859959 12.293568 32 H 10.516197 10.924067 10.105310 11.500407 11.672473 33 H 11.233433 11.815215 11.107074 12.355907 12.613861 26 27 28 29 30 26 O 0.000000 27 H 0.970974 0.000000 28 H 2.398177 3.355646 0.000000 29 H 5.519694 6.453394 3.172002 0.000000 30 H 7.243753 8.161392 4.904992 2.421306 0.000000 31 H 8.855570 9.740297 6.790079 5.374563 3.614763 32 H 8.171477 8.994402 6.234095 5.163161 3.304509 33 H 8.837568 9.732294 6.626832 4.671198 2.407532 31 32 33 31 H 0.000000 32 H 1.806944 0.000000 33 H 1.793139 1.801829 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.961462 -0.881503 0.865530 2 6 0 4.607855 -0.390317 0.407947 3 6 0 4.326874 -0.221932 -0.896617 4 6 0 3.121508 0.216682 -1.292257 5 6 0 2.170052 0.499817 -0.386253 6 6 0 2.444888 0.339322 0.918866 7 6 0 3.651273 -0.101107 1.307843 8 1 0 3.858257 -0.231465 2.384278 9 1 0 1.678497 0.563826 1.681163 10 7 0 1.035389 0.915809 -0.766298 11 6 0 0.024702 0.152608 -0.775461 12 6 0 -1.219877 0.483253 -0.372866 13 6 0 -2.223990 -0.418623 -0.445844 14 6 0 -3.475174 -0.087741 -0.055619 15 6 0 -3.710465 1.171359 0.355555 16 6 0 -2.721184 2.068991 0.448156 17 6 0 -1.477355 1.719085 0.093302 18 1 0 -0.686914 2.485577 0.175216 19 1 0 -2.933924 3.094200 0.799682 20 1 0 -4.734970 1.478221 0.624760 21 8 0 -4.495657 -0.998788 -0.172833 22 6 0 -5.021886 -1.455108 1.059433 23 1 0 -4.202002 -1.886894 1.682248 24 1 0 -5.524832 -0.619123 1.603011 25 1 0 -5.773458 -2.249464 0.841758 26 8 0 -2.006253 -1.682913 -0.909310 27 1 0 -2.854436 -2.155446 -0.918788 28 1 0 0.226594 -0.853475 -1.188010 29 1 0 2.916721 0.341305 -2.370091 30 1 0 5.092144 -0.448811 -1.658771 31 1 0 6.329780 -0.287864 1.733700 32 1 0 5.890387 -1.949207 1.175202 33 1 0 6.733610 -0.807144 0.065583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2144627 0.1702203 0.1642975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1222.1476761392 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.20D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.44D-07 NBFU= 574 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -785.951379970 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0014 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17023 -19.16809 -14.28925 -10.24703 -10.24615 Alpha occ. eigenvalues -- -10.23398 -10.21441 -10.18540 -10.17696 -10.17540 Alpha occ. eigenvalues -- -10.17440 -10.17404 -10.15989 -10.14842 -10.14766 Alpha occ. eigenvalues -- -10.14638 -10.14484 -10.14155 -1.10096 -1.07064 Alpha occ. eigenvalues -- -0.97527 -0.90415 -0.86450 -0.81341 -0.77796 Alpha occ. eigenvalues -- -0.75983 -0.74684 -0.71526 -0.70229 -0.65952 Alpha occ. eigenvalues -- -0.63906 -0.61055 -0.60695 -0.57657 -0.56441 Alpha occ. eigenvalues -- -0.54132 -0.53583 -0.50083 -0.49523 -0.48364 Alpha occ. eigenvalues -- -0.48205 -0.46806 -0.46086 -0.44713 -0.43982 Alpha occ. eigenvalues -- -0.42218 -0.41695 -0.41362 -0.41163 -0.39751 Alpha occ. eigenvalues -- -0.38950 -0.37654 -0.37331 -0.36726 -0.36508 Alpha occ. eigenvalues -- -0.34414 -0.34096 -0.32890 -0.31507 -0.28969 Alpha occ. eigenvalues -- -0.25374 -0.25101 -0.24084 -0.19814 Alpha virt. eigenvalues -- -0.07627 -0.01269 -0.00491 -0.00106 0.00328 Alpha virt. eigenvalues -- 0.00994 0.01472 0.01860 0.02216 0.02749 Alpha virt. eigenvalues -- 0.03300 0.03358 0.03873 0.04351 0.04452 Alpha virt. eigenvalues -- 0.05360 0.05997 0.06246 0.06392 0.06729 Alpha virt. eigenvalues -- 0.06935 0.07480 0.08408 0.08618 0.09271 Alpha virt. eigenvalues -- 0.09767 0.10115 0.10324 0.11228 0.11747 Alpha virt. eigenvalues -- 0.12316 0.12605 0.12774 0.12788 0.13500 Alpha virt. eigenvalues -- 0.13840 0.14290 0.14827 0.14916 0.15713 Alpha virt. eigenvalues -- 0.15987 0.16254 0.16361 0.16588 0.16695 Alpha virt. eigenvalues -- 0.16996 0.17355 0.18292 0.18478 0.19192 Alpha virt. eigenvalues -- 0.19273 0.19720 0.19968 0.20152 0.20415 Alpha virt. eigenvalues -- 0.20460 0.21028 0.21243 0.21625 0.21994 Alpha virt. eigenvalues -- 0.22225 0.22652 0.22952 0.23326 0.23383 Alpha virt. eigenvalues -- 0.23672 0.23776 0.24323 0.24658 0.25218 Alpha virt. eigenvalues -- 0.25450 0.26050 0.26121 0.26750 0.27274 Alpha virt. eigenvalues -- 0.27523 0.27920 0.28689 0.28952 0.29070 Alpha virt. eigenvalues -- 0.29708 0.29941 0.30144 0.30843 0.30980 Alpha virt. eigenvalues -- 0.31225 0.31762 0.32782 0.33411 0.33858 Alpha virt. eigenvalues -- 0.34131 0.35077 0.35335 0.36047 0.36691 Alpha virt. eigenvalues -- 0.37551 0.37837 0.38921 0.39538 0.39741 Alpha virt. eigenvalues -- 0.41197 0.41204 0.42162 0.42400 0.43647 Alpha virt. eigenvalues -- 0.44467 0.45621 0.45783 0.46491 0.48253 Alpha virt. eigenvalues -- 0.48781 0.49165 0.50212 0.50507 0.51189 Alpha virt. eigenvalues -- 0.52039 0.52780 0.53090 0.53794 0.54116 Alpha virt. eigenvalues -- 0.54665 0.54933 0.55383 0.55965 0.56419 Alpha virt. eigenvalues -- 0.57025 0.57985 0.58568 0.58695 0.58984 Alpha virt. eigenvalues -- 0.59491 0.60174 0.60280 0.61383 0.61587 Alpha virt. eigenvalues -- 0.61805 0.61901 0.62778 0.63676 0.64520 Alpha virt. eigenvalues -- 0.64573 0.64873 0.65566 0.66159 0.67010 Alpha virt. eigenvalues -- 0.67743 0.67774 0.68017 0.68674 0.69273 Alpha virt. eigenvalues -- 0.69506 0.70934 0.71403 0.71780 0.71860 Alpha virt. eigenvalues -- 0.72280 0.73691 0.74718 0.74844 0.75513 Alpha virt. eigenvalues -- 0.76118 0.76477 0.76547 0.77092 0.78412 Alpha virt. eigenvalues -- 0.78973 0.80240 0.80378 0.80580 0.81625 Alpha virt. eigenvalues -- 0.82053 0.82869 0.83182 0.84255 0.84547 Alpha virt. eigenvalues -- 0.85324 0.85435 0.86314 0.87124 0.87900 Alpha virt. eigenvalues -- 0.88299 0.88768 0.89350 0.89889 0.90635 Alpha virt. eigenvalues -- 0.91000 0.91381 0.91754 0.94173 0.95248 Alpha virt. eigenvalues -- 0.96051 0.96423 0.96802 0.98515 0.98591 Alpha virt. eigenvalues -- 0.99532 1.00553 1.00947 1.02058 1.03068 Alpha virt. eigenvalues -- 1.04038 1.04368 1.05054 1.07667 1.08133 Alpha virt. eigenvalues -- 1.08716 1.09353 1.10922 1.11169 1.12962 Alpha virt. eigenvalues -- 1.13292 1.14855 1.15386 1.16122 1.16772 Alpha virt. eigenvalues -- 1.17976 1.18883 1.20372 1.20681 1.21411 Alpha virt. eigenvalues -- 1.22639 1.23729 1.23778 1.24866 1.26678 Alpha virt. eigenvalues -- 1.27272 1.27939 1.28963 1.30051 1.30797 Alpha virt. eigenvalues -- 1.31589 1.32040 1.33629 1.34974 1.35499 Alpha virt. eigenvalues -- 1.36689 1.37398 1.38490 1.39342 1.39515 Alpha virt. eigenvalues -- 1.40543 1.41552 1.41818 1.42597 1.43262 Alpha virt. eigenvalues -- 1.44201 1.44566 1.44974 1.45994 1.48322 Alpha virt. eigenvalues -- 1.49958 1.50258 1.51393 1.52394 1.55075 Alpha virt. eigenvalues -- 1.55389 1.57576 1.58925 1.61721 1.62463 Alpha virt. eigenvalues -- 1.64118 1.65131 1.67055 1.67649 1.68252 Alpha virt. eigenvalues -- 1.68715 1.70012 1.72134 1.72929 1.74339 Alpha virt. eigenvalues -- 1.76702 1.77351 1.77455 1.78713 1.80838 Alpha virt. eigenvalues -- 1.81156 1.82807 1.84361 1.85613 1.86471 Alpha virt. eigenvalues -- 1.87087 1.88626 1.90540 1.92376 1.92822 Alpha virt. eigenvalues -- 1.93822 1.95620 1.96633 1.97913 1.98155 Alpha virt. eigenvalues -- 1.99626 2.02811 2.03269 2.05147 2.07091 Alpha virt. eigenvalues -- 2.09794 2.11427 2.15424 2.16155 2.17585 Alpha virt. eigenvalues -- 2.20060 2.20491 2.22454 2.23921 2.24706 Alpha virt. eigenvalues -- 2.25145 2.25552 2.28028 2.32587 2.32671 Alpha virt. eigenvalues -- 2.33191 2.34630 2.35237 2.35764 2.38380 Alpha virt. eigenvalues -- 2.39123 2.41981 2.45289 2.48150 2.49768 Alpha virt. eigenvalues -- 2.52190 2.54850 2.58081 2.62379 2.63249 Alpha virt. eigenvalues -- 2.65119 2.66416 2.67572 2.68526 2.69573 Alpha virt. eigenvalues -- 2.69962 2.71536 2.73240 2.74315 2.75147 Alpha virt. eigenvalues -- 2.75870 2.76332 2.76804 2.78973 2.80189 Alpha virt. eigenvalues -- 2.80712 2.83232 2.84675 2.85633 2.87003 Alpha virt. eigenvalues -- 2.88476 2.90429 2.90679 2.90755 2.92819 Alpha virt. eigenvalues -- 2.94376 2.96972 2.97887 2.98163 3.02349 Alpha virt. eigenvalues -- 3.04277 3.05379 3.07424 3.09559 3.10394 Alpha virt. eigenvalues -- 3.11830 3.12266 3.14269 3.15866 3.16119 Alpha virt. eigenvalues -- 3.17857 3.18245 3.19175 3.19701 3.21090 Alpha virt. eigenvalues -- 3.22230 3.22518 3.24567 3.26143 3.26636 Alpha virt. eigenvalues -- 3.27366 3.28453 3.30025 3.31077 3.31320 Alpha virt. eigenvalues -- 3.32009 3.33113 3.34343 3.36134 3.37231 Alpha virt. eigenvalues -- 3.37571 3.38044 3.38652 3.41282 3.42698 Alpha virt. eigenvalues -- 3.44125 3.45194 3.46270 3.46532 3.48011 Alpha virt. eigenvalues -- 3.48590 3.49222 3.50849 3.51676 3.53328 Alpha virt. eigenvalues -- 3.54143 3.56019 3.56972 3.57834 3.58382 Alpha virt. eigenvalues -- 3.59976 3.61526 3.63808 3.64800 3.65496 Alpha virt. eigenvalues -- 3.65706 3.66636 3.67589 3.67851 3.68964 Alpha virt. eigenvalues -- 3.69788 3.71860 3.73137 3.73689 3.74611 Alpha virt. eigenvalues -- 3.76055 3.77789 3.77985 3.79017 3.81286 Alpha virt. eigenvalues -- 3.81907 3.83348 3.83841 3.85323 3.86180 Alpha virt. eigenvalues -- 3.87433 3.88361 3.88718 3.90946 3.92452 Alpha virt. eigenvalues -- 3.92709 3.93867 3.96109 3.97912 3.99189 Alpha virt. eigenvalues -- 4.01316 4.03828 4.05400 4.06661 4.09861 Alpha virt. eigenvalues -- 4.11637 4.12861 4.13601 4.15300 4.17103 Alpha virt. eigenvalues -- 4.18246 4.19074 4.21235 4.22303 4.31024 Alpha virt. eigenvalues -- 4.34118 4.43888 4.50762 4.52658 4.64468 Alpha virt. eigenvalues -- 4.66170 4.70353 4.76771 4.78238 4.86354 Alpha virt. eigenvalues -- 4.94855 4.99808 5.02814 5.08247 5.10551 Alpha virt. eigenvalues -- 5.16056 5.21578 5.28051 5.31445 5.41543 Alpha virt. eigenvalues -- 5.48102 5.54429 5.58052 5.66001 5.84620 Alpha virt. eigenvalues -- 5.92539 6.02938 6.84562 6.95057 7.00805 Alpha virt. eigenvalues -- 7.02030 7.07785 7.17970 7.29573 7.35241 Alpha virt. eigenvalues -- 7.37507 7.49421 23.65761 23.66737 23.92947 Alpha virt. eigenvalues -- 23.99208 24.14757 24.17536 24.18661 24.20811 Alpha virt. eigenvalues -- 24.24979 24.26617 24.27225 24.31484 24.32022 Alpha virt. eigenvalues -- 24.34399 24.40204 35.87449 49.98543 50.05661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.553110 -0.094685 0.113757 -0.005578 -0.097573 -0.209377 2 C -0.094685 5.655414 0.083702 0.043173 -0.906982 1.008454 3 C 0.113757 0.083702 6.530051 0.119364 0.269123 -1.108073 4 C -0.005578 0.043173 0.119364 6.427319 0.198953 -0.751926 5 C -0.097573 -0.906982 0.269123 0.198953 8.194459 -1.926558 6 C -0.209377 1.008454 -1.108073 -0.751926 -1.926558 10.454065 7 C 0.122913 -0.377190 0.262762 -0.163279 0.898825 -2.730262 8 H -0.014001 -0.073459 0.043628 -0.007938 0.037679 -0.000392 9 H 0.004720 0.040100 -0.009713 0.025995 -0.123644 0.472182 10 N 0.001682 0.036896 -0.026063 -0.032988 0.382079 -0.150579 11 C -0.024908 0.013828 -0.247506 0.577440 -0.751456 -0.123276 12 C -0.000538 0.022737 0.047299 -0.543009 0.280214 0.392863 13 C 0.002342 -0.030709 0.027757 -0.065858 0.312349 -0.146286 14 C 0.001088 -0.011955 0.016373 0.147614 0.206271 -0.289419 15 C -0.000055 0.001945 -0.005476 -0.064956 -0.092577 0.130379 16 C -0.000474 0.010642 -0.010572 0.030446 0.023996 0.016830 17 C -0.004968 0.024683 -0.060182 -0.277421 -0.805713 0.672906 18 H -0.000013 0.000082 0.000890 -0.006178 -0.001688 0.004693 19 H 0.000000 0.000004 -0.000021 0.000150 0.000398 -0.000198 20 H -0.000000 -0.000003 0.000002 0.000029 -0.000036 -0.000149 21 O 0.000002 0.000073 -0.000055 -0.000562 -0.001167 0.002355 22 C 0.000011 0.000106 0.000026 -0.000127 0.000971 0.000933 23 H -0.000000 -0.000008 0.000000 0.000006 0.000207 -0.000234 24 H 0.000000 -0.000000 -0.000000 0.000003 0.000024 -0.000006 25 H -0.000000 -0.000000 0.000000 -0.000002 -0.000016 0.000008 26 O 0.000056 0.000033 0.001340 0.010451 0.004091 -0.013760 27 H -0.000004 -0.000053 -0.000191 -0.000575 0.001991 -0.000327 28 H 0.000752 -0.002170 0.010226 0.058268 0.025260 -0.062752 29 H 0.002826 0.025815 -0.078796 0.436514 -0.094197 0.060196 30 H 0.003520 -0.097798 0.388850 -0.015609 0.031154 -0.022068 31 H 0.407022 -0.046595 -0.001530 0.003125 -0.002155 0.020622 32 H 0.407389 -0.013903 0.019257 -0.009719 0.003937 -0.013969 33 H 0.454328 -0.111362 -0.002225 0.025479 -0.001363 0.005475 7 8 9 10 11 12 1 C 0.122913 -0.014001 0.004720 0.001682 -0.024908 -0.000538 2 C -0.377190 -0.073459 0.040100 0.036896 0.013828 0.022737 3 C 0.262762 0.043628 -0.009713 -0.026063 -0.247506 0.047299 4 C -0.163279 -0.007938 0.025995 -0.032988 0.577440 -0.543009 5 C 0.898825 0.037679 -0.123644 0.382079 -0.751456 0.280214 6 C -2.730262 -0.000392 0.472182 -0.150579 -0.123276 0.392863 7 C 8.622748 0.338931 -0.070862 -0.144058 -0.055447 -0.122095 8 H 0.338931 0.613326 -0.009578 -0.000345 -0.000769 0.001498 9 H -0.070862 -0.009578 0.597982 0.005937 0.012084 -0.018819 10 N -0.144058 -0.000345 0.005937 6.954457 0.427894 0.042296 11 C -0.055447 -0.000769 0.012084 0.427894 8.208660 -1.839968 12 C -0.122095 0.001498 -0.018819 0.042296 -1.839968 11.515189 13 C 0.016216 0.000019 -0.008131 -0.056530 -1.466846 1.797068 14 C 0.019387 -0.000063 0.000324 0.072294 1.716295 -3.375777 15 C 0.014844 0.000013 -0.000447 -0.038942 -0.230291 -1.344049 16 C -0.071083 0.000012 0.004458 -0.006426 0.222853 -0.059293 17 C 0.052591 0.000244 0.009119 -0.306305 -0.985346 -0.782035 18 H 0.002668 0.000000 0.000191 0.001902 -0.045092 -0.039442 19 H 0.000004 0.000000 -0.000003 -0.000115 0.010050 0.045179 20 H -0.000007 -0.000000 0.000000 0.000104 -0.000764 0.000732 21 O 0.000094 0.000000 0.000000 0.000563 0.022512 -0.035773 22 C 0.000241 -0.000000 -0.000001 0.000601 -0.004728 -0.054146 23 H -0.000071 0.000000 -0.000000 -0.000033 -0.002327 -0.005456 24 H 0.000002 -0.000000 0.000000 -0.000003 0.002798 0.003657 25 H 0.000002 -0.000000 0.000000 0.000003 -0.001002 -0.001458 26 O 0.000436 -0.000001 -0.000019 0.001123 0.104512 -0.403256 27 H 0.000021 0.000000 -0.000005 -0.000828 0.000121 0.088006 28 H 0.026184 -0.000019 0.000500 -0.052450 0.477483 -0.118752 29 H -0.021427 0.000120 -0.000593 0.004274 0.015484 -0.005193 30 H 0.038742 -0.000542 0.000123 -0.002038 -0.000504 -0.000217 31 H -0.023337 0.002634 -0.000025 0.000257 0.000857 -0.000083 32 H -0.041207 0.001335 -0.000007 -0.000421 -0.001556 0.000113 33 H -0.005241 0.000070 0.000025 0.000114 0.000274 -0.000023 13 14 15 16 17 18 1 C 0.002342 0.001088 -0.000055 -0.000474 -0.004968 -0.000013 2 C -0.030709 -0.011955 0.001945 0.010642 0.024683 0.000082 3 C 0.027757 0.016373 -0.005476 -0.010572 -0.060182 0.000890 4 C -0.065858 0.147614 -0.064956 0.030446 -0.277421 -0.006178 5 C 0.312349 0.206271 -0.092577 0.023996 -0.805713 -0.001688 6 C -0.146286 -0.289419 0.130379 0.016830 0.672906 0.004693 7 C 0.016216 0.019387 0.014844 -0.071083 0.052591 0.002668 8 H 0.000019 -0.000063 0.000013 0.000012 0.000244 0.000000 9 H -0.008131 0.000324 -0.000447 0.004458 0.009119 0.000191 10 N -0.056530 0.072294 -0.038942 -0.006426 -0.306305 0.001902 11 C -1.466846 1.716295 -0.230291 0.222853 -0.985346 -0.045092 12 C 1.797068 -3.375777 -1.344049 -0.059293 -0.782035 -0.039442 13 C 12.448489 -3.387406 -2.091820 -0.008405 -1.078097 0.008571 14 C -3.387406 12.124050 -0.523556 0.821382 -1.785475 -0.009453 15 C -2.091820 -0.523556 9.368088 -0.941619 1.158478 0.043008 16 C -0.008405 0.821382 -0.941619 6.945035 -0.915444 -0.103351 17 C -1.078097 -1.785475 1.158478 -0.915444 10.685833 0.492203 18 H 0.008571 -0.009453 0.043008 -0.103351 0.492203 0.537732 19 H -0.010164 0.022307 -0.051892 0.419849 -0.096800 -0.007067 20 H -0.041679 -0.074238 0.466692 -0.011655 0.004201 -0.000548 21 O -0.448802 0.409216 -0.015964 -0.047170 0.039429 0.000176 22 C 0.041811 -0.110431 0.026971 0.006060 -0.006830 0.000018 23 H 0.081611 0.012380 -0.072391 0.016119 -0.013604 -0.000001 24 H -0.050405 -0.035912 0.066800 -0.003469 0.003172 0.000000 25 H 0.006429 0.005774 0.004308 -0.000780 0.002338 0.000000 26 O 0.347749 0.058515 0.005739 -0.018754 -0.053487 -0.000205 27 H 0.096584 -0.164446 -0.007650 -0.005149 -0.021793 0.000049 28 H -0.019765 0.036790 -0.011328 -0.010466 -0.053285 0.000026 29 H -0.001933 -0.000486 0.000064 0.000177 0.003350 0.000009 30 H 0.000165 0.000024 -0.000004 -0.000034 -0.000453 -0.000000 31 H -0.000015 -0.000002 0.000001 0.000008 0.000120 -0.000000 32 H 0.000040 0.000002 -0.000001 -0.000006 -0.000133 -0.000000 33 H -0.000003 -0.000000 -0.000000 0.000001 0.000011 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000002 0.000011 -0.000000 0.000000 2 C 0.000004 -0.000003 0.000073 0.000106 -0.000008 -0.000000 3 C -0.000021 0.000002 -0.000055 0.000026 0.000000 -0.000000 4 C 0.000150 0.000029 -0.000562 -0.000127 0.000006 0.000003 5 C 0.000398 -0.000036 -0.001167 0.000971 0.000207 0.000024 6 C -0.000198 -0.000149 0.002355 0.000933 -0.000234 -0.000006 7 C 0.000004 -0.000007 0.000094 0.000241 -0.000071 0.000002 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H -0.000003 0.000000 0.000000 -0.000001 -0.000000 0.000000 10 N -0.000115 0.000104 0.000563 0.000601 -0.000033 -0.000003 11 C 0.010050 -0.000764 0.022512 -0.004728 -0.002327 0.002798 12 C 0.045179 0.000732 -0.035773 -0.054146 -0.005456 0.003657 13 C -0.010164 -0.041679 -0.448802 0.041811 0.081611 -0.050405 14 C 0.022307 -0.074238 0.409216 -0.110431 0.012380 -0.035912 15 C -0.051892 0.466692 -0.015964 0.026971 -0.072391 0.066800 16 C 0.419849 -0.011655 -0.047170 0.006060 0.016119 -0.003469 17 C -0.096800 0.004201 0.039429 -0.006830 -0.013604 0.003172 18 H -0.007067 -0.000548 0.000176 0.000018 -0.000001 0.000000 19 H 0.594000 -0.008723 -0.000537 0.000516 -0.000028 0.000111 20 H -0.008723 0.588386 -0.008461 -0.002721 0.001032 0.000627 21 O -0.000537 -0.008461 8.536153 0.177724 -0.072654 -0.036356 22 C 0.000516 -0.002721 0.177724 4.865684 0.417592 0.415864 23 H -0.000028 0.001032 -0.072654 0.417592 0.574727 -0.039796 24 H 0.000111 0.000627 -0.036356 0.415864 -0.039796 0.579435 25 H -0.000003 -0.000267 -0.049136 0.401290 -0.027362 -0.030953 26 O 0.000247 -0.000361 -0.014485 0.007464 -0.002259 -0.000104 27 H 0.000003 -0.000084 0.041981 -0.006461 0.001526 0.000162 28 H 0.000039 0.000003 -0.000148 0.000314 -0.000006 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 30 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C -0.000000 0.000056 -0.000004 0.000752 0.002826 0.003520 2 C -0.000000 0.000033 -0.000053 -0.002170 0.025815 -0.097798 3 C 0.000000 0.001340 -0.000191 0.010226 -0.078796 0.388850 4 C -0.000002 0.010451 -0.000575 0.058268 0.436514 -0.015609 5 C -0.000016 0.004091 0.001991 0.025260 -0.094197 0.031154 6 C 0.000008 -0.013760 -0.000327 -0.062752 0.060196 -0.022068 7 C 0.000002 0.000436 0.000021 0.026184 -0.021427 0.038742 8 H -0.000000 -0.000001 0.000000 -0.000019 0.000120 -0.000542 9 H 0.000000 -0.000019 -0.000005 0.000500 -0.000593 0.000123 10 N 0.000003 0.001123 -0.000828 -0.052450 0.004274 -0.002038 11 C -0.001002 0.104512 0.000121 0.477483 0.015484 -0.000504 12 C -0.001458 -0.403256 0.088006 -0.118752 -0.005193 -0.000217 13 C 0.006429 0.347749 0.096584 -0.019765 -0.001933 0.000165 14 C 0.005774 0.058515 -0.164446 0.036790 -0.000486 0.000024 15 C 0.004308 0.005739 -0.007650 -0.011328 0.000064 -0.000004 16 C -0.000780 -0.018754 -0.005149 -0.010466 0.000177 -0.000034 17 C 0.002338 -0.053487 -0.021793 -0.053285 0.003350 -0.000453 18 H 0.000000 -0.000205 0.000049 0.000026 0.000009 -0.000000 19 H -0.000003 0.000247 0.000003 0.000039 0.000000 0.000000 20 H -0.000267 -0.000361 -0.000084 0.000003 -0.000000 0.000000 21 O -0.049136 -0.014485 0.041981 -0.000148 0.000000 -0.000000 22 C 0.401290 0.007464 -0.006461 0.000314 -0.000001 0.000000 23 H -0.027362 -0.002259 0.001526 -0.000006 0.000000 -0.000000 24 H -0.030953 -0.000104 0.000162 0.000000 -0.000000 0.000000 25 H 0.556089 -0.000489 -0.000083 0.000000 0.000000 0.000000 26 O -0.000489 8.240777 0.239040 0.007840 0.000008 -0.000000 27 H -0.000083 0.239040 0.424810 0.000319 -0.000000 0.000000 28 H 0.000000 0.007840 0.000319 0.592924 -0.000152 0.000082 29 H 0.000000 0.000008 -0.000000 -0.000152 0.596768 -0.009641 30 H 0.000000 -0.000000 0.000000 0.000082 -0.009641 0.615262 31 H 0.000000 -0.000000 -0.000000 -0.000001 0.000026 0.000064 32 H 0.000000 0.000000 0.000000 0.000006 0.000014 0.000621 33 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000054 0.004475 31 32 33 1 C 0.407022 0.407389 0.454328 2 C -0.046595 -0.013903 -0.111362 3 C -0.001530 0.019257 -0.002225 4 C 0.003125 -0.009719 0.025479 5 C -0.002155 0.003937 -0.001363 6 C 0.020622 -0.013969 0.005475 7 C -0.023337 -0.041207 -0.005241 8 H 0.002634 0.001335 0.000070 9 H -0.000025 -0.000007 0.000025 10 N 0.000257 -0.000421 0.000114 11 C 0.000857 -0.001556 0.000274 12 C -0.000083 0.000113 -0.000023 13 C -0.000015 0.000040 -0.000003 14 C -0.000002 0.000002 -0.000000 15 C 0.000001 -0.000001 -0.000000 16 C 0.000008 -0.000006 0.000001 17 C 0.000120 -0.000133 0.000011 18 H -0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 21 O 0.000000 -0.000000 0.000000 22 C -0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 24 H -0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 -0.000000 26 O -0.000000 0.000000 -0.000000 27 H -0.000000 0.000000 -0.000000 28 H -0.000001 0.000006 -0.000001 29 H 0.000026 0.000014 -0.000054 30 H 0.000064 0.000621 0.004475 31 H 0.580120 -0.036842 -0.026496 32 H -0.036842 0.581793 -0.029084 33 H -0.026496 -0.029084 0.571589 Mulliken charges: 1 1 C -0.623341 2 C 0.799186 3 C -0.384005 4 C -0.158602 5 C -0.066855 6 C 0.307651 7 C -0.592048 8 H 0.067601 9 H 0.068106 10 N -0.114353 11 C -0.031358 12 C 0.512531 13 C -0.274348 14 C 0.098533 15 C 0.205691 16 C -0.303719 17 C 0.098693 18 H 0.120820 19 H 0.082691 20 H 0.087888 21 O -0.499010 22 C -0.178751 23 H 0.131032 24 H 0.124350 25 H 0.135310 26 O -0.522242 27 H 0.313037 28 H 0.094281 29 H 0.066827 30 H 0.065827 31 H 0.122226 32 H 0.132340 33 H 0.114012 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.254763 2 C 0.799186 3 C -0.318178 4 C -0.091775 5 C -0.066855 6 C 0.375757 7 C -0.524447 10 N -0.114353 11 C 0.062922 12 C 0.512531 13 C -0.274348 14 C 0.098533 15 C 0.293578 16 C -0.221028 17 C 0.219513 21 O -0.499010 22 C 0.211942 26 O -0.209205 Electronic spatial extent (au): = 6632.8871 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2368 Y= -0.9893 Z= 1.7513 Tot= 4.6900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.1805 YY= -103.7344 ZZ= -103.9641 XY= 1.1461 XZ= -6.9095 YZ= 0.7013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7792 YY= -3.7747 ZZ= -4.0045 XY= 1.1461 XZ= -6.9095 YZ= 0.7013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.5915 YYY= -14.1693 ZZZ= -4.8635 XYY= -46.4053 XXY= -30.9049 XXZ= 31.0963 XZZ= -3.2441 YZZ= -7.4754 YYZ= 5.7581 XYZ= 2.7441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7346.9692 YYYY= -771.0816 ZZZZ= -555.4411 XXXY= 102.4184 XXXZ= -215.9887 YYYX= 62.2783 YYYZ= 24.2616 ZZZX= 5.1240 ZZZY= 3.1225 XXYY= -1357.4703 XXZZ= -1343.2025 YYZZ= -238.9990 XXYZ= -6.3230 YYXZ= -11.1043 ZZXY= 24.1658 N-N= 1.222147676139D+03 E-N=-4.276485073619D+03 KE= 7.848138226274D+02 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 0.000156613 -0.000074640 -0.012913144 2 6 0.003152294 -0.003973633 -0.059391291 3 6 0.053199592 0.000423166 -0.027102185 4 6 0.063352515 -0.002778466 0.009428469 5 6 0.036918583 -0.000510967 -0.061544518 6 6 -0.066963879 0.002056624 0.014193977 7 6 -0.051123105 0.000405563 -0.026649077 8 1 0.009051916 -0.000168547 0.005508713 9 1 0.011905489 -0.000686837 -0.003261721 10 7 -0.041168960 -0.023939766 0.130316155 11 6 0.065743296 0.018607473 -0.068999182 12 6 0.002532907 -0.001281649 0.028308984 13 6 0.013130687 0.059235641 -0.003347571 14 6 -0.011333459 0.017167125 0.023761942 15 6 -0.036521433 0.009070673 0.056640795 16 6 -0.022181613 -0.055662232 0.017372120 17 6 -0.007647618 -0.066204898 -0.011204736 18 1 0.002979108 0.016069679 0.000077845 19 1 0.005112362 0.010911018 -0.004893741 20 1 0.005714844 0.002986556 -0.009146921 21 8 0.011532076 0.010527468 -0.000091300 22 6 -0.018557368 0.008958328 -0.000235897 23 1 0.000118174 -0.001179670 0.013634205 24 1 0.006896536 0.009326346 -0.008662466 25 1 0.001506542 -0.014724335 -0.006111419 26 8 0.004579163 0.001009269 -0.004807786 27 1 -0.000321963 -0.004189992 0.000293333 28 1 -0.018669071 0.006471846 -0.001658905 29 1 -0.011982339 -0.000510783 -0.003714715 30 1 -0.009685318 0.000053489 0.004178794 31 1 0.007942571 0.009995498 0.003430415 32 1 0.002364731 -0.011797642 0.000420251 33 1 -0.011733872 0.004408294 0.006170579 ------------------------------------------------------------------- Cartesian Forces: Max 0.130316155 RMS 0.027560907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151337540 RMS 0.022479786 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00621 0.01487 0.01919 0.02049 0.02167 Eigenvalues --- 0.02631 0.02657 0.02742 0.02761 0.02767 Eigenvalues --- 0.02807 0.02821 0.02832 0.02836 0.02839 Eigenvalues --- 0.02840 0.02842 0.02845 0.02849 0.02853 Eigenvalues --- 0.02871 0.02890 0.02949 0.02979 0.03453 Eigenvalues --- 0.03458 0.07021 0.07247 0.10277 0.10564 Eigenvalues --- 0.15995 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22002 0.22078 0.22972 0.23454 Eigenvalues --- 0.24000 0.24895 0.24917 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31257 Eigenvalues --- 0.31888 0.31923 0.32075 0.32143 0.32149 Eigenvalues --- 0.32183 0.33031 0.33191 0.33225 0.33234 Eigenvalues --- 0.33242 0.33257 0.33284 0.33370 0.43146 Eigenvalues --- 0.49627 0.49817 0.49894 0.50308 0.50404 Eigenvalues --- 0.52137 0.53178 0.54947 0.55189 0.55988 Eigenvalues --- 0.56200 0.56213 0.56246 0.56483 0.56740 Eigenvalues --- 0.57115 0.77304 0.77423 RFO step: Lambda=-1.22865135D-01 EMin= 6.21405984D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.18946542 RMS(Int)= 0.00270025 Iteration 2 RMS(Cart)= 0.00639754 RMS(Int)= 0.00003289 Iteration 3 RMS(Cart)= 0.00002461 RMS(Int)= 0.00003194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85524 0.00289 0.00000 0.00487 0.00487 2.86011 R2 2.10582 -0.01305 0.00000 -0.02153 -0.02153 2.08430 R3 2.10511 -0.01145 0.00000 -0.01887 -0.01887 2.08624 R4 2.10572 -0.01390 0.00000 -0.02293 -0.02293 2.08279 R5 2.54180 0.05233 0.00000 0.05541 0.05535 2.59714 R6 2.54132 0.05434 0.00000 0.05748 0.05742 2.59874 R7 2.53662 0.05359 0.00000 0.05698 0.05698 2.59360 R8 2.08555 -0.01050 0.00000 -0.01689 -0.01689 2.06866 R9 2.53975 0.06919 0.00000 0.07464 0.07470 2.61445 R10 2.08658 -0.01224 0.00000 -0.01971 -0.01971 2.06687 R11 2.53859 0.06669 0.00000 0.07180 0.07186 2.61045 R12 2.39403 0.15134 0.00000 0.12381 0.12381 2.51784 R13 2.53579 0.05279 0.00000 0.05598 0.05598 2.59177 R14 2.08629 -0.01201 0.00000 -0.01934 -0.01934 2.06695 R15 2.08603 -0.01059 0.00000 -0.01705 -0.01705 2.06898 R16 2.39336 0.03243 0.00000 0.02650 0.02650 2.41985 R17 2.54965 0.09927 0.00000 0.10784 0.10784 2.65748 R18 2.08997 -0.00267 0.00000 -0.00431 -0.00431 2.08566 R19 2.55424 0.05939 0.00000 0.06509 0.06512 2.61936 R20 2.54299 0.06320 0.00000 0.06837 0.06841 2.61140 R21 2.55443 0.04922 0.00000 0.05349 0.05348 2.60792 R22 2.57769 0.00065 0.00000 0.00074 0.00074 2.57843 R23 2.54220 0.04561 0.00000 0.04845 0.04841 2.59061 R24 2.59460 0.01040 0.00000 0.01216 0.01216 2.60676 R25 2.53039 0.05843 0.00000 0.06135 0.06132 2.59172 R26 2.08406 -0.01070 0.00000 -0.01718 -0.01718 2.06688 R27 2.53214 0.05095 0.00000 0.05413 0.05414 2.58628 R28 2.08717 -0.01300 0.00000 -0.02096 -0.02096 2.06621 R29 2.08643 -0.01404 0.00000 -0.02261 -0.02261 2.06382 R30 2.67490 0.01023 0.00000 0.01353 0.01353 2.68842 R31 2.10986 -0.01314 0.00000 -0.02178 -0.02178 2.08808 R32 2.11050 -0.01419 0.00000 -0.02355 -0.02355 2.08695 R33 2.10706 -0.01589 0.00000 -0.02625 -0.02625 2.08081 R34 1.83488 -0.00286 0.00000 -0.00320 -0.00320 1.83167 A1 1.93785 0.00146 0.00000 0.00386 0.00385 1.94170 A2 1.91624 0.00510 0.00000 0.01315 0.01314 1.92939 A3 1.96242 -0.00248 0.00000 -0.00645 -0.00644 1.95598 A4 1.89137 -0.00335 0.00000 -0.00865 -0.00868 1.88269 A5 1.86995 0.00063 0.00000 0.00174 0.00174 1.87170 A6 1.88361 -0.00163 0.00000 -0.00438 -0.00436 1.87925 A7 2.11949 0.00106 0.00000 0.00361 0.00367 2.12317 A8 2.09961 0.00221 0.00000 0.00588 0.00594 2.10555 A9 2.06406 -0.00327 0.00000 -0.00948 -0.00960 2.05446 A10 2.11106 0.00313 0.00000 0.00490 0.00484 2.11590 A11 2.09348 -0.00258 0.00000 -0.00507 -0.00504 2.08844 A12 2.07864 -0.00056 0.00000 0.00017 0.00020 2.07884 A13 2.10117 0.00517 0.00000 0.01205 0.01211 2.11328 A14 2.08419 0.00029 0.00000 0.00142 0.00139 2.08558 A15 2.09782 -0.00546 0.00000 -0.01347 -0.01350 2.08432 A16 2.07707 -0.01382 0.00000 -0.02505 -0.02493 2.05214 A17 2.09556 0.01472 0.00000 0.02787 0.02780 2.12337 A18 2.11054 -0.00090 0.00000 -0.00284 -0.00291 2.10763 A19 2.09990 0.00403 0.00000 0.00942 0.00948 2.10939 A20 2.09960 -0.00498 0.00000 -0.01238 -0.01241 2.08719 A21 2.08367 0.00095 0.00000 0.00297 0.00294 2.08660 A22 2.11309 0.00475 0.00000 0.00816 0.00810 2.12119 A23 2.08720 -0.00214 0.00000 -0.00347 -0.00344 2.08376 A24 2.08289 -0.00261 0.00000 -0.00469 -0.00466 2.07822 A25 2.11651 0.02941 0.00000 0.05782 0.05782 2.17433 A26 2.19726 -0.00265 0.00000 -0.00567 -0.00567 2.19159 A27 1.98800 0.01201 0.00000 0.03051 0.03051 2.01850 A28 2.09743 -0.00937 0.00000 -0.02490 -0.02490 2.07253 A29 2.10092 0.00064 0.00000 0.00075 0.00072 2.10164 A30 2.10009 0.00783 0.00000 0.01488 0.01485 2.11493 A31 2.08212 -0.00846 0.00000 -0.01558 -0.01552 2.06660 A32 2.10447 0.00132 0.00000 0.00202 0.00205 2.10652 A33 2.11555 -0.00666 0.00000 -0.01281 -0.01283 2.10272 A34 2.06316 0.00535 0.00000 0.01080 0.01078 2.07395 A35 2.07057 0.00766 0.00000 0.01351 0.01348 2.08404 A36 2.09542 -0.01385 0.00000 -0.02643 -0.02642 2.06901 A37 2.11430 0.00624 0.00000 0.01314 0.01316 2.12746 A38 2.11687 -0.00470 0.00000 -0.01115 -0.01121 2.10566 A39 2.09152 -0.00102 0.00000 -0.00316 -0.00313 2.08840 A40 2.07479 0.00572 0.00000 0.01431 0.01434 2.08912 A41 2.08569 0.00118 0.00000 0.00317 0.00314 2.08883 A42 2.09665 -0.00075 0.00000 -0.00200 -0.00199 2.09466 A43 2.10073 -0.00042 0.00000 -0.00113 -0.00112 2.09961 A44 2.10501 0.00304 0.00000 0.00824 0.00828 2.11329 A45 2.12501 -0.01024 0.00000 -0.02669 -0.02671 2.09829 A46 2.05288 0.00722 0.00000 0.01854 0.01852 2.07140 A47 1.99973 0.00390 0.00000 0.00766 0.00766 2.00739 A48 1.91484 0.00545 0.00000 0.01437 0.01435 1.92919 A49 1.92818 0.00327 0.00000 0.00841 0.00839 1.93657 A50 1.88631 -0.00435 0.00000 -0.01145 -0.01143 1.87487 A51 1.92696 -0.00392 0.00000 -0.00982 -0.00987 1.91709 A52 1.90537 -0.00016 0.00000 -0.00026 -0.00024 1.90513 A53 1.90154 -0.00037 0.00000 -0.00148 -0.00147 1.90007 A54 1.89119 -0.00553 0.00000 -0.01432 -0.01432 1.87688 D1 2.36993 0.00021 0.00000 0.00108 0.00106 2.37099 D2 -0.76413 -0.00021 0.00000 -0.00113 -0.00114 -0.76527 D3 -1.82214 0.00027 0.00000 0.00129 0.00132 -1.82083 D4 1.32699 -0.00015 0.00000 -0.00091 -0.00089 1.32610 D5 0.27509 0.00008 0.00000 0.00055 0.00055 0.27564 D6 -2.85896 -0.00034 0.00000 -0.00165 -0.00166 -2.86062 D7 -3.14006 -0.00033 0.00000 -0.00167 -0.00166 3.14147 D8 0.00518 -0.00042 0.00000 -0.00211 -0.00211 0.00307 D9 -0.00586 0.00010 0.00000 0.00055 0.00055 -0.00530 D10 3.13938 0.00001 0.00000 0.00011 0.00010 3.13948 D11 3.13867 0.00038 0.00000 0.00191 0.00191 3.14058 D12 -0.00748 0.00057 0.00000 0.00282 0.00281 -0.00467 D13 0.00438 -0.00004 0.00000 -0.00028 -0.00027 0.00411 D14 3.14142 0.00014 0.00000 0.00063 0.00064 -3.14113 D15 0.00275 -0.00027 0.00000 -0.00132 -0.00134 0.00141 D16 -3.13666 -0.00050 0.00000 -0.00240 -0.00243 -3.13908 D17 3.14073 -0.00019 0.00000 -0.00090 -0.00090 3.13983 D18 0.00132 -0.00041 0.00000 -0.00197 -0.00199 -0.00067 D19 0.00195 0.00037 0.00000 0.00179 0.00178 0.00373 D20 3.13926 -0.00092 0.00000 -0.00439 -0.00443 3.13483 D21 3.14134 0.00060 0.00000 0.00290 0.00289 -3.13896 D22 -0.00454 -0.00069 0.00000 -0.00329 -0.00332 -0.00786 D23 -0.00341 -0.00031 0.00000 -0.00152 -0.00150 -0.00491 D24 -3.13969 -0.00077 0.00000 -0.00374 -0.00370 3.13980 D25 -3.14068 0.00095 0.00000 0.00464 0.00457 -3.13611 D26 0.00623 0.00049 0.00000 0.00242 0.00237 0.00860 D27 1.80695 0.00590 0.00000 0.02751 0.02756 1.83452 D28 -1.33900 0.00455 0.00000 0.02115 0.02111 -1.31790 D29 0.00022 0.00017 0.00000 0.00080 0.00080 0.00102 D30 -3.13683 -0.00002 0.00000 -0.00011 -0.00010 -3.13693 D31 3.13654 0.00061 0.00000 0.00295 0.00295 3.13949 D32 -0.00050 0.00042 0.00000 0.00205 0.00205 0.00154 D33 2.40480 0.03115 0.00000 0.14478 0.14480 2.54961 D34 -0.77071 0.03050 0.00000 0.14222 0.14220 -0.62851 D35 3.12800 -0.00065 0.00000 -0.00331 -0.00328 3.12473 D36 -0.00205 -0.00166 0.00000 -0.00817 -0.00818 -0.01023 D37 0.02228 -0.00034 0.00000 -0.00160 -0.00159 0.02069 D38 -3.10777 -0.00136 0.00000 -0.00647 -0.00649 -3.11427 D39 -3.13048 -0.00141 0.00000 -0.00698 -0.00694 -3.13742 D40 0.01397 -0.00173 0.00000 -0.00871 -0.00867 0.00530 D41 -0.00031 -0.00031 0.00000 -0.00196 -0.00197 -0.00228 D42 -3.13905 -0.00063 0.00000 -0.00369 -0.00370 3.14044 D43 3.09826 0.00168 0.00000 0.00783 0.00782 3.10608 D44 -0.01713 0.00066 0.00000 0.00329 0.00333 -0.01380 D45 -0.03191 0.00062 0.00000 0.00291 0.00291 -0.02900 D46 3.13587 -0.00040 0.00000 -0.00163 -0.00158 3.13430 D47 0.04571 -0.00020 0.00000 -0.00115 -0.00115 0.04456 D48 3.10652 0.00078 0.00000 0.00266 0.00262 3.10914 D49 -3.09865 0.00010 0.00000 0.00048 0.00051 -3.09814 D50 -0.03784 0.00108 0.00000 0.00429 0.00428 -0.03356 D51 -3.09839 0.00077 0.00000 0.00396 0.00397 -3.09443 D52 0.04599 0.00046 0.00000 0.00229 0.00228 0.04827 D53 -0.06069 0.00078 0.00000 0.00413 0.00414 -0.05655 D54 3.08226 0.00038 0.00000 0.00253 0.00256 3.08481 D55 -3.12059 0.00075 0.00000 0.00218 0.00213 -3.11846 D56 0.02236 0.00036 0.00000 0.00057 0.00055 0.02291 D57 1.97311 0.00002 0.00000 0.00081 0.00083 1.97394 D58 -1.25133 0.00105 0.00000 0.00467 0.00465 -1.24668 D59 0.02950 -0.00073 0.00000 -0.00358 -0.00358 0.02592 D60 -3.12865 -0.00023 0.00000 -0.00091 -0.00090 -3.12955 D61 -3.11344 -0.00034 0.00000 -0.00200 -0.00201 -3.11545 D62 0.01160 0.00016 0.00000 0.00066 0.00067 0.01227 D63 0.01769 -0.00006 0.00000 -0.00013 -0.00013 0.01756 D64 3.13414 0.00067 0.00000 0.00357 0.00363 3.13778 D65 -3.10731 -0.00056 0.00000 -0.00279 -0.00281 -3.11012 D66 0.00914 0.00017 0.00000 0.00091 0.00095 0.01009 D67 -0.97970 -0.00036 0.00000 -0.00161 -0.00167 -0.98137 D68 1.14870 0.00048 0.00000 0.00114 0.00119 1.14989 D69 -3.05557 -0.00072 0.00000 -0.00274 -0.00273 -3.05830 Item Value Threshold Converged? Maximum Force 0.151338 0.000450 NO RMS Force 0.022480 0.000300 NO Maximum Displacement 0.543746 0.001800 NO RMS Displacement 0.192489 0.001200 NO Predicted change in Energy=-6.519632D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160457 -0.126615 -0.203022 2 6 0 0.089097 -0.074358 1.307895 3 6 0 1.221492 -0.120309 2.085329 4 6 0 1.146848 -0.072173 3.454924 5 6 0 -0.072925 0.022740 4.100864 6 6 0 -1.210041 0.062552 3.317525 7 6 0 -1.123922 0.015198 1.949547 8 1 0 -2.043748 0.053146 1.356932 9 1 0 -2.191833 0.135714 3.794071 10 7 0 -0.159261 0.062608 5.429848 11 6 0 -0.414920 1.116864 6.110247 12 6 0 -1.146623 1.158407 7.310459 13 6 0 -1.343363 2.360959 7.971100 14 6 0 -2.056285 2.407665 9.151819 15 6 0 -2.528036 1.242972 9.699804 16 6 0 -2.355199 0.045897 9.053202 17 6 0 -1.678770 0.009482 7.864009 18 1 0 -1.547475 -0.953014 7.364910 19 1 0 -2.745550 -0.875318 9.494222 20 1 0 -3.047091 1.269015 10.662186 21 8 0 -2.192106 3.621861 9.792230 22 6 0 -3.517083 4.138738 9.827043 23 1 0 -3.925888 4.226490 8.804241 24 1 0 -4.175141 3.497762 10.440018 25 1 0 -3.468698 5.139433 10.283908 26 8 0 -0.835340 3.520887 7.462970 27 1 0 -1.044107 4.230360 8.089522 28 1 0 0.014402 2.054733 5.717566 29 1 0 2.066437 -0.108375 4.045949 30 1 0 2.203793 -0.193695 1.607797 31 1 0 -0.600503 -0.810053 -0.615789 32 1 0 -0.014033 0.874684 -0.634006 33 1 0 1.142558 -0.477749 -0.559320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513503 0.000000 3 C 2.522377 1.374349 0.000000 4 C 3.788997 2.393445 1.372472 0.000000 5 C 4.312795 2.799349 2.399657 1.383507 0.000000 6 C 3.782631 2.396897 2.732049 2.364731 1.381390 7 C 2.510636 1.375192 2.353246 2.725838 2.394330 8 H 2.706343 2.137215 3.349991 3.820625 3.378495 9 H 4.645303 3.380509 3.825719 3.362295 2.143981 10 N 5.645108 4.131699 3.622946 2.371584 1.332382 11 C 6.460237 4.973493 4.517566 3.302070 2.313372 12 C 7.733830 6.251199 5.877504 4.651826 3.569884 13 C 8.675585 7.237473 6.883129 5.702379 4.696809 14 C 9.942312 8.502368 8.189612 6.990298 5.927372 15 C 10.352281 8.888694 8.596378 7.364299 6.234153 16 C 9.593538 8.122736 7.834002 6.604467 5.452978 17 C 8.275160 6.790804 6.466955 5.237444 4.091476 18 H 7.802151 6.335443 6.019514 4.829414 3.712195 19 H 10.150959 8.700156 8.437958 7.229724 6.085864 20 H 11.414416 9.957063 9.680573 8.445859 7.310938 21 O 10.931179 9.531520 9.222407 8.059525 7.059479 22 C 11.503032 10.165166 10.026350 8.949186 7.848108 23 H 10.806411 9.529565 9.514933 8.533835 7.391793 24 H 12.050220 10.692962 10.583709 9.479427 8.311969 25 H 12.283230 10.973165 10.811080 9.751878 8.714463 26 O 8.547708 7.187860 6.812333 5.736164 4.911422 27 H 9.444601 8.112042 7.753166 6.692651 5.878491 28 H 6.311337 4.897327 4.402388 3.305407 2.598144 29 H 4.656914 3.377569 2.134972 1.093739 2.144079 30 H 2.731078 2.139187 1.094687 2.131615 3.383145 31 H 1.102962 2.171947 3.330384 4.490926 4.818579 32 H 1.103990 2.163861 3.148224 4.354714 4.811265 33 H 1.102164 2.181512 2.669862 4.034683 4.842024 6 7 8 9 10 6 C 0.000000 7 C 1.371503 0.000000 8 H 2.130511 1.094857 0.000000 9 H 1.093784 2.134766 2.443029 0.000000 10 N 2.359247 3.611830 4.487763 2.610068 0.000000 11 C 3.089189 4.362084 5.136007 3.079730 1.280531 12 C 4.141068 5.481498 6.121349 3.808325 2.390054 13 C 5.191937 6.466054 7.040153 4.808241 3.625256 14 C 6.344657 7.646301 8.142738 5.821134 4.790727 15 C 6.622989 7.971540 8.441192 6.018033 5.023632 16 C 5.848903 7.209640 7.702572 5.262434 4.236876 17 C 4.570891 5.940434 6.517451 4.104091 2.869995 18 H 4.186474 5.517516 6.111828 3.788326 2.589033 19 H 6.433426 7.768192 8.220100 5.815540 4.907925 20 H 7.666444 9.010034 9.437838 7.013333 6.096913 21 O 7.453518 8.698086 9.160348 6.937660 5.985910 22 C 8.019449 9.207917 9.518695 7.360519 6.872055 23 H 7.403936 8.518968 8.741948 6.696506 6.550719 24 H 8.445259 9.670899 9.945384 7.707495 7.282128 25 H 8.911047 10.060682 10.372641 8.293706 7.764562 26 O 5.411580 6.539952 7.125249 5.173034 4.068214 27 H 6.337990 7.448037 7.985998 6.044360 5.022647 28 H 3.350857 4.433222 5.220868 3.499991 2.020274 29 H 3.360822 3.819498 4.914318 4.272690 2.626432 30 H 3.826630 3.351734 4.262097 4.920349 4.500865 31 H 4.074793 2.745170 2.592239 4.782643 6.124211 32 H 4.207682 2.940292 2.959477 4.989665 6.119713 33 H 4.566900 3.416774 3.755852 5.517836 6.152792 11 12 13 14 15 11 C 0.000000 12 C 1.406280 0.000000 13 C 2.423335 1.386104 0.000000 14 C 3.689364 2.403901 1.380050 0.000000 15 C 4.167263 2.761236 2.375239 1.370893 0.000000 16 C 3.684106 2.394888 2.748503 2.382651 1.371479 17 C 2.428846 1.381892 2.377690 2.748136 2.369154 18 H 2.672312 2.149824 3.375136 3.840065 3.351952 19 H 4.566389 3.385472 3.841811 3.371988 2.139329 20 H 5.260383 3.854619 3.367043 2.135282 1.093744 21 O 4.794830 3.649771 2.372077 1.379436 2.404268 22 C 5.706988 4.564499 3.366019 2.363572 3.062657 23 H 5.408722 4.401003 3.292987 2.631416 3.414294 24 H 6.209255 4.943546 3.925155 2.708748 2.888763 25 H 6.551799 5.484706 4.193572 3.277055 4.050732 26 O 2.790330 2.387775 1.364447 2.362664 3.613522 27 H 3.742628 3.170859 1.896903 2.339914 3.703990 28 H 1.103683 2.165338 2.648720 4.025718 4.793868 29 H 3.452488 4.752422 5.755967 7.028315 7.409548 30 H 5.370967 6.750839 7.720117 9.045862 9.483396 31 H 6.999072 8.185261 9.183781 10.386491 10.693071 32 H 6.760497 8.029806 8.833119 10.113516 10.641592 33 H 7.032187 8.357678 9.327708 10.623768 11.031036 16 17 18 19 20 16 C 0.000000 17 C 1.368598 0.000000 18 H 2.121455 1.092125 0.000000 19 H 1.093393 2.139739 2.444461 0.000000 20 H 2.136250 3.359839 4.249505 2.460332 0.000000 21 O 3.655172 4.126842 5.218899 4.540895 2.650228 22 C 4.324367 4.927844 5.988939 5.083974 3.025503 23 H 4.472852 4.869982 5.878417 5.281829 3.601514 24 H 4.141355 5.003577 6.014177 4.697030 2.507822 25 H 5.357110 5.947785 7.023500 6.109319 3.911647 26 O 4.112707 3.633478 4.531284 5.205910 4.494191 27 H 4.489696 4.274279 5.257928 5.562018 4.404556 28 H 4.558169 3.414250 3.768255 5.519571 5.868506 29 H 6.681860 5.349584 4.978883 7.309384 8.474666 30 H 8.733606 7.365852 6.913243 9.335754 10.568504 31 H 9.864127 8.587275 8.037957 10.335270 11.726084 32 H 10.000498 8.702654 8.347130 10.635069 11.702944 33 H 10.242514 8.896615 8.381860 10.786526 12.104815 21 22 23 24 25 21 O 0.000000 22 C 1.422652 0.000000 23 H 2.085113 1.104964 0.000000 24 H 2.089846 1.104367 1.808020 0.000000 25 H 2.043149 1.101117 1.797749 1.794022 0.000000 26 O 2.697491 3.627992 3.442146 4.474105 4.184729 27 H 2.141819 3.023737 2.969091 3.983077 3.394169 28 H 4.891569 5.805365 5.456187 6.475813 6.519113 29 H 8.066572 9.090364 8.794337 9.635644 9.853392 30 H 10.043273 10.911206 10.435508 11.503294 11.657372 31 H 11.423744 11.918462 11.187579 12.392182 12.744659 32 H 10.999881 11.504737 10.752569 12.117317 12.219806 33 H 11.622451 12.284167 11.640244 12.847881 13.053429 26 27 28 29 30 26 O 0.000000 27 H 0.969280 0.000000 28 H 2.432715 3.388210 0.000000 29 H 5.767832 6.697058 3.418214 0.000000 30 H 7.570832 8.493167 5.170983 2.443508 0.000000 31 H 9.169435 10.069012 6.978288 5.416339 3.631571 32 H 8.557918 9.403274 6.460325 5.215049 3.329544 33 H 9.179232 10.087134 6.861888 4.711528 2.429671 31 32 33 31 H 0.000000 32 H 1.783989 0.000000 33 H 1.775353 1.781110 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.248360 -0.827570 0.714015 2 6 0 4.853001 -0.373523 0.343197 3 6 0 4.509057 -0.088160 -0.956459 4 6 0 3.240978 0.322840 -1.283161 5 6 0 2.264452 0.465761 -0.313593 6 6 0 2.614256 0.184291 0.992795 7 6 0 3.884072 -0.227074 1.308020 8 1 0 4.128325 -0.446532 2.352476 9 1 0 1.868246 0.287959 1.785945 10 7 0 1.032001 0.871226 -0.616751 11 6 0 0.005462 0.106949 -0.659870 12 6 0 -1.305411 0.477384 -0.310566 13 6 0 -2.344176 -0.434160 -0.417060 14 6 0 -3.633566 -0.075346 -0.080514 15 6 0 -3.893091 1.211988 0.312888 16 6 0 -2.875866 2.123380 0.437670 17 6 0 -1.593115 1.752574 0.137478 18 1 0 -0.796205 2.492395 0.239149 19 1 0 -3.093120 3.144371 0.763074 20 1 0 -4.921580 1.514891 0.529070 21 8 0 -4.639629 -1.005480 -0.240309 22 6 0 -5.234332 -1.462114 0.968720 23 1 0 -4.466406 -1.878960 1.645089 24 1 0 -5.776365 -0.644346 1.475754 25 1 0 -5.951690 -2.254603 0.704490 26 8 0 -2.108040 -1.704276 -0.856104 27 1 0 -2.961380 -2.162000 -0.898587 28 1 0 0.185633 -0.914242 -1.037787 29 1 0 2.997521 0.540125 -2.327087 30 1 0 5.256177 -0.191952 -1.749792 31 1 0 6.610473 -0.309266 1.617763 32 1 0 6.261469 -1.912555 0.917562 33 1 0 6.975754 -0.629136 -0.089905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396291 0.1566379 0.1508669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1192.3965818700 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.33D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 5.77D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999855 -0.016895 -0.001349 -0.001345 Ang= -1.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.013306221 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0033 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 0.000346183 0.000095832 -0.004552595 2 6 0.002089335 -0.003736410 -0.024264908 3 6 0.020378477 -0.001719433 -0.007648926 4 6 0.022598424 -0.003414371 0.008339510 5 6 0.028059745 0.007234754 -0.030164146 6 6 -0.026625872 0.003664829 0.006196311 7 6 -0.018913733 0.000864418 -0.009799403 8 1 0.004574270 -0.000364301 0.003582313 9 1 0.006213317 -0.000841413 -0.001322498 10 7 -0.037852964 -0.008995416 0.061007732 11 6 0.035680146 0.004873760 -0.047863324 12 6 0.003766724 -0.004434076 0.019599469 13 6 0.005864636 0.025210308 -0.004367692 14 6 -0.004828039 0.001378256 0.011085895 15 6 -0.014422101 0.004067822 0.023979963 16 6 -0.006146812 -0.021404918 0.005275134 17 6 -0.002858088 -0.025710312 -0.002544031 18 1 0.001909931 0.008218511 -0.000957881 19 1 0.002328344 0.005814085 -0.002837042 20 1 0.002689203 0.001746843 -0.005409658 21 8 0.007328561 0.004604372 -0.002701387 22 6 -0.011349383 0.004948365 0.000776699 23 1 0.000994669 -0.000982102 0.006745528 24 1 0.003344952 0.004154112 -0.004845523 25 1 0.001217412 -0.007277178 -0.002701240 26 8 0.001064333 -0.002298002 -0.001800027 27 1 -0.000051635 -0.001340937 0.000974744 28 1 -0.015243136 0.003357299 0.000257364 29 1 -0.005956523 0.000159573 -0.002124353 30 1 -0.005310373 0.000417976 0.002499179 31 1 0.003857612 0.004898025 0.001956384 32 1 0.000703485 -0.005952584 0.000502804 33 1 -0.005451102 0.002762313 0.003125605 ------------------------------------------------------------------- Cartesian Forces: Max 0.061007732 RMS 0.013418988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055136676 RMS 0.008476334 Search for a local minimum. Step number 2 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.19D-02 DEPred=-6.52D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0924D+00 Trust test= 9.50D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.01487 0.01911 0.02049 0.02167 Eigenvalues --- 0.02631 0.02658 0.02742 0.02761 0.02767 Eigenvalues --- 0.02807 0.02821 0.02832 0.02836 0.02839 Eigenvalues --- 0.02841 0.02842 0.02845 0.02849 0.02853 Eigenvalues --- 0.02871 0.02890 0.02952 0.02987 0.03453 Eigenvalues --- 0.03526 0.07028 0.07163 0.10176 0.10579 Eigenvalues --- 0.15866 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.21866 0.22001 0.22078 0.22971 0.23468 Eigenvalues --- 0.24104 0.24820 0.24900 0.24987 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25678 0.31249 Eigenvalues --- 0.31860 0.31911 0.32062 0.32127 0.32147 Eigenvalues --- 0.32177 0.32987 0.33141 0.33209 0.33230 Eigenvalues --- 0.33239 0.33253 0.33278 0.33359 0.43107 Eigenvalues --- 0.49839 0.50047 0.50104 0.50407 0.50559 Eigenvalues --- 0.52072 0.53175 0.54765 0.54970 0.56041 Eigenvalues --- 0.56183 0.56219 0.56469 0.56618 0.57088 Eigenvalues --- 0.59757 0.75035 0.80745 RFO step: Lambda=-3.00023455D-02 EMin= 6.21406015D-03 Quartic linear search produced a step of 0.80464. Iteration 1 RMS(Cart)= 0.18608889 RMS(Int)= 0.03957164 Iteration 2 RMS(Cart)= 0.15871210 RMS(Int)= 0.01692005 Iteration 3 RMS(Cart)= 0.11629760 RMS(Int)= 0.00226325 Iteration 4 RMS(Cart)= 0.00596022 RMS(Int)= 0.00012406 Iteration 5 RMS(Cart)= 0.00000511 RMS(Int)= 0.00012403 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86011 -0.00112 0.00392 -0.01127 -0.00735 2.85276 R2 2.08430 -0.00643 -0.01732 -0.00718 -0.02450 2.05980 R3 2.08624 -0.00571 -0.01518 -0.00662 -0.02180 2.06444 R4 2.08279 -0.00675 -0.01845 -0.00715 -0.02560 2.05719 R5 2.59714 0.01969 0.04453 -0.00357 0.04089 2.63803 R6 2.59874 0.02013 0.04620 -0.00450 0.04163 2.64037 R7 2.59360 0.01752 0.04585 -0.01214 0.03370 2.62730 R8 2.06866 -0.00588 -0.01359 -0.00892 -0.02251 2.04615 R9 2.61445 0.01998 0.06011 -0.02403 0.03614 2.65059 R10 2.06687 -0.00616 -0.01586 -0.00707 -0.02294 2.04393 R11 2.61045 0.02162 0.05782 -0.01611 0.04178 2.65223 R12 2.51784 0.05514 0.09962 -0.01594 0.08368 2.60152 R13 2.59177 0.01724 0.04504 -0.01171 0.03334 2.62510 R14 2.06695 -0.00621 -0.01556 -0.00772 -0.02328 2.04367 R15 2.06898 -0.00579 -0.01372 -0.00833 -0.02205 2.04693 R16 2.41985 -0.00209 0.02132 -0.03351 -0.01219 2.40766 R17 2.65748 0.03903 0.08677 -0.00286 0.08391 2.74140 R18 2.08566 -0.00317 -0.00347 -0.01037 -0.01384 2.07182 R19 2.61936 0.01896 0.05240 -0.01539 0.03703 2.65639 R20 2.61140 0.02069 0.05504 -0.01464 0.04042 2.65182 R21 2.60792 0.01758 0.04304 -0.00673 0.03631 2.64422 R22 2.57843 -0.00241 0.00060 -0.00843 -0.00783 2.57060 R23 2.59061 0.01529 0.03896 -0.00868 0.03026 2.62087 R24 2.60676 0.00338 0.00979 -0.00254 0.00725 2.61400 R25 2.59172 0.02219 0.04934 -0.00364 0.04568 2.63740 R26 2.06688 -0.00599 -0.01382 -0.00906 -0.02288 2.04400 R27 2.58628 0.01717 0.04356 -0.00990 0.03366 2.61993 R28 2.06621 -0.00687 -0.01686 -0.00911 -0.02597 2.04024 R29 2.06382 -0.00658 -0.01819 -0.00575 -0.02394 2.03988 R30 2.68842 0.00570 0.01088 0.00630 0.01719 2.70561 R31 2.08808 -0.00669 -0.01752 -0.00838 -0.02590 2.06218 R32 2.08695 -0.00709 -0.01895 -0.00840 -0.02735 2.05961 R33 2.08081 -0.00768 -0.02112 -0.00804 -0.02916 2.05165 R34 1.83167 -0.00034 -0.00258 0.00250 -0.00007 1.83160 A1 1.94170 0.00049 0.00310 0.00024 0.00331 1.94502 A2 1.92939 0.00268 0.01058 0.00801 0.01860 1.94798 A3 1.95598 -0.00193 -0.00518 -0.00973 -0.01486 1.94113 A4 1.88269 -0.00167 -0.00698 -0.00476 -0.01180 1.87088 A5 1.87170 0.00091 0.00140 0.00703 0.00845 1.88014 A6 1.87925 -0.00058 -0.00351 -0.00076 -0.00419 1.87506 A7 2.12317 0.00023 0.00296 -0.00250 0.00050 2.12366 A8 2.10555 0.00143 0.00478 0.00230 0.00712 2.11267 A9 2.05446 -0.00165 -0.00773 0.00023 -0.00761 2.04685 A10 2.11590 0.00134 0.00389 0.00273 0.00659 2.12249 A11 2.08844 -0.00075 -0.00405 0.00114 -0.00289 2.08555 A12 2.07884 -0.00059 0.00016 -0.00388 -0.00370 2.07514 A13 2.11328 0.00013 0.00974 -0.01370 -0.00386 2.10942 A14 2.08558 0.00141 0.00112 0.01127 0.01233 2.09791 A15 2.08432 -0.00154 -0.01086 0.00244 -0.00848 2.07584 A16 2.05214 -0.00093 -0.02006 0.02353 0.00344 2.05558 A17 2.12337 0.00352 0.02237 -0.01082 0.01122 2.13458 A18 2.10763 -0.00261 -0.00234 -0.01302 -0.01566 2.09197 A19 2.10939 -0.00010 0.00763 -0.01147 -0.00374 2.10565 A20 2.08719 -0.00152 -0.00999 0.00072 -0.00935 2.07784 A21 2.08660 0.00162 0.00236 0.01078 0.01306 2.09966 A22 2.12119 0.00120 0.00652 -0.00135 0.00515 2.12635 A23 2.08376 -0.00006 -0.00277 0.00490 0.00214 2.08590 A24 2.07822 -0.00114 -0.00375 -0.00354 -0.00729 2.07094 A25 2.17433 0.00188 0.04652 -0.05587 -0.00935 2.16498 A26 2.19159 -0.00847 -0.00456 -0.05229 -0.05689 2.13471 A27 2.01850 0.01267 0.02455 0.06942 0.09392 2.11242 A28 2.07253 -0.00422 -0.02004 -0.01749 -0.03755 2.03499 A29 2.10164 -0.00069 0.00058 -0.00490 -0.00439 2.09725 A30 2.11493 0.00220 0.01195 -0.00344 0.00844 2.12337 A31 2.06660 -0.00150 -0.01249 0.00842 -0.00408 2.06252 A32 2.10652 -0.00082 0.00165 -0.00889 -0.00722 2.09930 A33 2.10272 -0.00194 -0.01032 0.00367 -0.00667 2.09605 A34 2.07395 0.00275 0.00868 0.00522 0.01388 2.08783 A35 2.08404 0.00412 0.01084 0.00927 0.02006 2.10411 A36 2.06901 -0.00838 -0.02126 -0.02069 -0.04198 2.02703 A37 2.12746 0.00431 0.01059 0.01214 0.02274 2.15020 A38 2.10566 -0.00325 -0.00902 -0.00850 -0.01759 2.08807 A39 2.08840 -0.00028 -0.00251 -0.00256 -0.00505 2.08335 A40 2.08912 0.00354 0.01154 0.01106 0.02262 2.11175 A41 2.08883 0.00058 0.00253 0.00246 0.00494 2.09377 A42 2.09466 -0.00030 -0.00160 -0.00075 -0.00234 2.09233 A43 2.09961 -0.00028 -0.00090 -0.00164 -0.00253 2.09708 A44 2.11329 0.00091 0.00666 -0.00199 0.00463 2.11792 A45 2.09829 -0.00600 -0.02150 -0.02207 -0.04361 2.05469 A46 2.07140 0.00510 0.01490 0.02429 0.03916 2.11056 A47 2.00739 0.00112 0.00617 -0.00202 0.00415 2.01154 A48 1.92919 0.00214 0.01155 0.00252 0.01407 1.94326 A49 1.93657 0.00111 0.00675 -0.00061 0.00612 1.94269 A50 1.87487 -0.00276 -0.00920 -0.01120 -0.02035 1.85452 A51 1.91709 -0.00174 -0.00794 -0.00395 -0.01195 1.90514 A52 1.90513 0.00074 -0.00019 0.00810 0.00798 1.91312 A53 1.90007 0.00049 -0.00118 0.00529 0.00413 1.90421 A54 1.87688 -0.00273 -0.01152 -0.00747 -0.01899 1.85789 D1 2.37099 0.00020 0.00086 0.00408 0.00492 2.37591 D2 -0.76527 -0.00012 -0.00092 -0.00347 -0.00444 -0.76970 D3 -1.82083 0.00020 0.00106 0.00356 0.00469 -1.81614 D4 1.32610 -0.00012 -0.00072 -0.00399 -0.00466 1.32143 D5 0.27564 0.00002 0.00044 0.00159 0.00202 0.27766 D6 -2.86062 -0.00030 -0.00133 -0.00596 -0.00733 -2.86795 D7 3.14147 -0.00031 -0.00133 -0.00732 -0.00859 3.13288 D8 0.00307 -0.00036 -0.00170 -0.00807 -0.00977 -0.00670 D9 -0.00530 0.00001 0.00044 0.00002 0.00047 -0.00484 D10 3.13948 -0.00004 0.00008 -0.00073 -0.00072 3.13876 D11 3.14058 0.00034 0.00154 0.00796 0.00953 -3.13307 D12 -0.00467 0.00048 0.00226 0.01074 0.01300 0.00833 D13 0.00411 0.00003 -0.00021 0.00071 0.00056 0.00467 D14 -3.14113 0.00017 0.00051 0.00349 0.00402 -3.13711 D15 0.00141 -0.00014 -0.00108 -0.00197 -0.00311 -0.00170 D16 -3.13908 -0.00041 -0.00195 -0.00816 -0.01027 3.13383 D17 3.13983 -0.00009 -0.00073 -0.00121 -0.00193 3.13790 D18 -0.00067 -0.00036 -0.00160 -0.00741 -0.00909 -0.00976 D19 0.00373 0.00022 0.00143 0.00312 0.00460 0.00832 D20 3.13483 -0.00129 -0.00356 -0.03060 -0.03445 3.10038 D21 -3.13896 0.00049 0.00232 0.00932 0.01168 -3.12728 D22 -0.00786 -0.00102 -0.00268 -0.02440 -0.02736 -0.03522 D23 -0.00491 -0.00017 -0.00121 -0.00237 -0.00357 -0.00848 D24 3.13980 -0.00066 -0.00298 -0.01325 -0.01605 3.12375 D25 -3.13611 0.00129 0.00368 0.03101 0.03432 -3.10179 D26 0.00860 0.00080 0.00191 0.02013 0.02183 0.03043 D27 1.83452 0.00474 0.02218 0.08642 0.10857 1.94309 D28 -1.31790 0.00319 0.01698 0.05185 0.06886 -1.24904 D29 0.00102 0.00005 0.00064 0.00044 0.00102 0.00204 D30 -3.13693 -0.00009 -0.00008 -0.00235 -0.00244 -3.13937 D31 3.13949 0.00053 0.00237 0.01130 0.01362 -3.13007 D32 0.00154 0.00039 0.00165 0.00851 0.01017 0.01171 D33 2.54961 0.02408 0.11652 0.42267 0.53957 3.08918 D34 -0.62851 0.02337 0.11442 0.41064 0.52467 -0.10384 D35 3.12473 -0.00059 -0.00264 -0.01363 -0.01609 3.10864 D36 -0.01023 -0.00133 -0.00658 -0.02678 -0.03315 -0.04338 D37 0.02069 -0.00017 -0.00128 -0.00287 -0.00436 0.01632 D38 -3.11427 -0.00091 -0.00523 -0.01602 -0.02142 -3.13569 D39 -3.13742 -0.00099 -0.00558 -0.01930 -0.02472 3.12104 D40 0.00530 -0.00123 -0.00698 -0.02487 -0.03173 -0.02643 D41 -0.00228 -0.00026 -0.00159 -0.00655 -0.00820 -0.01048 D42 3.14044 -0.00050 -0.00298 -0.01212 -0.01521 3.12522 D43 3.10608 0.00131 0.00629 0.02540 0.03162 3.13770 D44 -0.01380 0.00057 0.00268 0.01242 0.01548 0.00168 D45 -0.02900 0.00058 0.00234 0.01255 0.01489 -0.01411 D46 3.13430 -0.00016 -0.00127 -0.00043 -0.00125 3.13305 D47 0.04456 -0.00025 -0.00093 -0.00672 -0.00771 0.03685 D48 3.10914 0.00047 0.00211 0.00426 0.00607 3.11520 D49 -3.09814 -0.00001 0.00041 -0.00124 -0.00075 -3.09889 D50 -0.03356 0.00070 0.00344 0.00974 0.01303 -0.02053 D51 -3.09443 0.00068 0.00319 0.01652 0.01978 -3.07465 D52 0.04827 0.00045 0.00184 0.01106 0.01282 0.06109 D53 -0.05655 0.00069 0.00333 0.01496 0.01828 -0.03828 D54 3.08481 0.00040 0.00206 0.01079 0.01305 3.09786 D55 -3.11846 0.00053 0.00171 0.00509 0.00644 -3.11202 D56 0.02291 0.00024 0.00044 0.00092 0.00120 0.02411 D57 1.97394 0.00047 0.00067 0.01818 0.01895 1.99288 D58 -1.24668 0.00117 0.00374 0.02926 0.03290 -1.21378 D59 0.02592 -0.00051 -0.00288 -0.00947 -0.01228 0.01364 D60 -3.12955 -0.00022 -0.00072 -0.00389 -0.00441 -3.13396 D61 -3.11545 -0.00022 -0.00162 -0.00530 -0.00696 -3.12241 D62 0.01227 0.00007 0.00054 0.00029 0.00091 0.01318 D63 0.01756 -0.00021 -0.00010 -0.00485 -0.00486 0.01270 D64 3.13778 0.00038 0.00292 0.00738 0.01077 -3.13464 D65 -3.11012 -0.00050 -0.00226 -0.01045 -0.01276 -3.12288 D66 0.01009 0.00009 0.00077 0.00178 0.00288 0.01297 D67 -0.98137 -0.00004 -0.00135 -0.00253 -0.00398 -0.98535 D68 1.14989 -0.00002 0.00096 -0.00623 -0.00521 1.14469 D69 -3.05830 -0.00049 -0.00220 -0.00700 -0.00916 -3.06746 Item Value Threshold Converged? Maximum Force 0.055137 0.000450 NO RMS Force 0.008476 0.000300 NO Maximum Displacement 1.522396 0.001800 NO RMS Displacement 0.433765 0.001200 NO Predicted change in Energy=-2.490983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577959 -0.239450 -0.315502 2 6 0 0.249678 -0.144398 1.154915 3 6 0 1.198284 -0.431923 2.137896 4 6 0 0.897429 -0.334054 3.491729 5 6 0 -0.378722 0.061900 3.918382 6 6 0 -1.338924 0.344297 2.934475 7 6 0 -1.022089 0.241805 1.585834 8 1 0 -1.787297 0.469350 0.853732 9 1 0 -2.334543 0.635245 3.240506 10 7 0 -0.723210 0.122993 5.249849 11 6 0 -0.952358 1.207347 5.878297 12 6 0 -1.374906 1.224865 7.265969 13 6 0 -1.577086 2.448670 7.927347 14 6 0 -2.008335 2.468544 9.258349 15 6 0 -2.199790 1.284823 9.955236 16 6 0 -2.004167 0.063709 9.308355 17 6 0 -1.604850 0.039463 7.980918 18 1 0 -1.455173 -0.896069 7.463615 19 1 0 -2.158967 -0.860195 9.845089 20 1 0 -2.494116 1.323279 10.995346 21 8 0 -2.148352 3.718063 9.835007 22 6 0 -3.488797 4.085400 10.178766 23 1 0 -4.148735 4.037129 9.311014 24 1 0 -3.885584 3.444479 10.965946 25 1 0 -3.440023 5.106948 10.543148 26 8 0 -1.347415 3.621359 7.277369 27 1 0 -1.486971 4.327078 7.926918 28 1 0 -0.791215 2.181575 5.401940 29 1 0 1.647894 -0.569256 4.234255 30 1 0 2.194691 -0.737274 1.844067 31 1 0 -0.219934 -0.732469 -0.870833 32 1 0 0.718963 0.748050 -0.760942 33 1 0 1.493804 -0.804775 -0.478989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509613 0.000000 3 C 2.537915 1.395985 0.000000 4 C 3.821782 2.432333 1.390307 0.000000 5 C 4.351072 2.841513 2.429185 1.402631 0.000000 6 C 3.818056 2.435018 2.770285 2.402492 1.403500 7 C 2.531174 1.397224 2.385108 2.765609 2.426328 8 H 2.732022 2.148643 3.372694 3.848667 3.397379 9 H 4.678991 3.411119 3.851683 3.383533 2.147901 10 N 5.726913 4.217403 3.699232 2.434409 1.376665 11 C 6.542036 5.057908 4.615524 3.390182 2.341447 12 C 7.964710 6.469863 5.971883 4.673182 3.681196 13 C 8.933912 7.478429 7.036920 5.791502 4.817110 14 C 10.280116 8.808616 8.330424 7.039313 6.079705 15 C 10.748365 9.245983 8.695109 7.347819 6.423039 16 C 9.968847 8.461779 7.868724 6.512343 5.629732 17 C 8.583300 7.075831 6.497743 5.153031 4.243594 18 H 8.067183 6.578086 5.968211 4.650427 3.826895 19 H 10.541049 9.046162 8.417563 7.069906 6.256627 20 H 11.824342 10.320686 9.755458 8.399619 7.493289 21 O 11.230651 9.798630 9.363112 8.119952 7.176738 22 C 12.057052 10.644119 10.345556 9.137123 8.065577 23 H 11.545588 10.166275 10.000833 8.856359 7.687388 24 H 12.679339 11.235513 10.899848 9.644608 8.567852 25 H 12.752978 11.372311 11.083377 9.906590 8.871956 26 O 8.732961 7.363156 7.023095 5.917406 4.989079 27 H 9.646482 8.298799 7.960619 6.861663 5.957207 28 H 6.358077 4.952860 4.630600 3.581733 2.619946 29 H 4.685491 3.408496 2.148425 1.081602 2.145997 30 H 2.743245 2.146976 1.082775 2.135477 3.400576 31 H 1.089997 2.161023 3.339779 4.520971 4.857244 32 H 1.092454 2.164994 3.166283 4.391811 4.855079 33 H 1.088619 2.157218 2.659781 4.042751 4.857402 6 7 8 9 10 6 C 0.000000 7 C 1.389144 0.000000 8 H 2.132174 1.083187 0.000000 9 H 1.081464 2.148318 2.454321 0.000000 10 N 2.406042 3.678104 4.536308 2.626072 0.000000 11 C 3.091986 4.400269 5.146651 3.032437 1.274081 12 C 4.420242 5.775363 6.469749 4.180060 2.388215 13 C 5.423457 6.737438 7.348329 5.082198 3.647860 14 C 6.704619 8.049754 8.641946 6.299351 4.818841 15 C 7.135598 8.515970 9.147268 6.747422 5.066637 16 C 6.414642 7.786753 8.467126 6.103653 4.256271 17 C 5.062631 6.424768 7.142469 4.833106 2.871063 18 H 4.697354 6.002551 6.757605 4.577429 2.544605 19 H 7.062568 8.409649 9.096721 6.774045 4.913684 20 H 8.201861 9.585164 10.202015 7.786937 6.130867 21 O 7.723653 9.022289 9.557604 7.281887 5.998270 22 C 8.431937 9.731205 10.145303 7.834240 6.902418 23 H 7.886210 9.157446 9.477925 7.191327 6.599072 24 H 8.977814 10.317133 10.747608 8.365402 7.328483 25 H 9.218969 10.476140 10.868469 8.634049 7.761438 26 O 5.440583 6.627277 7.168806 5.117379 4.091337 27 H 6.388189 7.557441 8.062396 6.025817 5.042258 28 H 3.124733 4.287035 4.960856 3.073238 2.065313 29 H 3.383059 3.847176 4.930231 4.277635 2.670725 30 H 3.852949 3.372381 4.277024 4.934350 4.566569 31 H 4.109979 2.761861 2.622045 4.821341 6.200633 32 H 4.249002 2.965620 2.994359 5.034701 6.212903 33 H 4.582188 3.418851 3.763664 5.528521 6.212526 11 12 13 14 15 11 C 0.000000 12 C 1.450685 0.000000 13 C 2.475838 1.405701 0.000000 14 C 3.759050 2.432601 1.399262 0.000000 15 C 4.264214 2.813571 2.419634 1.386904 0.000000 16 C 3.765569 2.432199 2.788838 2.405358 1.395651 17 C 2.492130 1.403284 2.409962 2.773998 2.408901 18 H 2.681495 2.131635 3.378933 3.853269 3.393953 19 H 4.633150 3.407945 3.868450 3.383410 2.148232 20 H 5.345526 3.894941 3.394122 2.136533 1.081636 21 O 4.836285 3.662541 2.361539 1.383271 2.436752 22 C 5.762876 4.597345 3.376745 2.377637 3.091075 23 H 5.477960 4.448052 3.324321 2.654156 3.433453 24 H 6.284326 4.991996 3.943841 2.718897 2.920198 25 H 6.569339 5.484085 4.168860 3.265214 4.061092 26 O 2.817965 2.396679 1.360302 2.385389 3.654712 27 H 3.770329 3.173820 1.880568 2.344925 3.725251 28 H 1.096359 2.174993 2.658311 4.054087 4.849820 29 H 3.552534 4.641926 5.757370 6.916484 7.139460 30 H 5.473616 6.781521 7.834720 9.105727 9.444119 31 H 7.060459 8.448234 9.453544 10.772427 11.188971 32 H 6.861760 8.309208 9.146055 10.525419 11.119519 33 H 7.102635 8.504899 9.522697 10.853356 11.264195 16 17 18 19 20 16 C 0.000000 17 C 1.386409 0.000000 18 H 2.150729 1.079456 0.000000 19 H 1.079651 2.142794 2.483552 0.000000 20 H 2.161598 3.394960 4.298608 2.490577 0.000000 21 O 3.694923 4.155134 5.233948 4.578282 2.683455 22 C 4.374442 4.974877 6.026832 5.132125 3.047213 23 H 4.515224 4.921569 5.916469 5.313022 3.597182 24 H 4.209150 5.070136 6.083879 4.771557 2.537033 25 H 5.387083 5.967604 7.032736 6.142898 3.926242 26 O 4.148868 3.659404 4.522550 5.228397 4.518789 27 H 4.511338 4.289574 5.243751 5.571244 4.410487 28 H 4.606158 3.449895 3.763407 5.555600 5.909546 29 H 6.283684 4.998836 4.490500 6.786626 8.151704 30 H 8.601603 7.259529 6.702688 9.109654 10.486977 31 H 10.365001 8.992628 8.427075 10.890691 12.255783 32 H 10.453444 9.073164 8.664486 11.106612 12.201027 33 H 10.429869 9.049001 8.472883 10.951365 12.332578 21 22 23 24 25 21 O 0.000000 22 C 1.431747 0.000000 23 H 2.092344 1.091256 0.000000 24 H 2.090897 1.089896 1.777437 0.000000 25 H 2.024569 1.085686 1.779028 1.772311 0.000000 26 O 2.681858 3.635788 3.486541 4.480981 4.153468 27 H 2.109295 3.022670 3.014097 3.970896 3.356676 28 H 4.884128 5.806855 5.476941 6.490626 6.481205 29 H 8.010057 9.131737 8.977370 9.594015 9.894864 30 H 10.127545 11.181566 10.899049 11.733094 11.898696 31 H 11.753342 12.489634 11.910271 13.076438 13.219181 32 H 11.371746 12.186893 11.660052 12.883807 12.809357 33 H 11.836379 12.740795 12.293350 13.340934 13.445395 26 27 28 29 30 26 O 0.000000 27 H 0.969241 0.000000 28 H 2.428904 3.385672 0.000000 29 H 5.982781 6.887468 3.857436 0.000000 30 H 7.814408 8.729454 5.485779 2.457685 0.000000 31 H 9.306999 10.227650 6.940151 5.438506 3.633335 32 H 8.782953 9.651657 6.505132 5.248828 3.342160 33 H 9.371461 10.289811 6.980323 4.721639 2.427424 31 32 33 31 H 0.000000 32 H 1.756571 0.000000 33 H 1.759451 1.758164 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.512969 -0.749933 0.088366 2 6 0 5.060926 -0.337705 0.064451 3 6 0 4.542349 0.460993 -0.956301 4 6 0 3.202537 0.831369 -0.982403 5 6 0 2.319836 0.409884 0.022864 6 6 0 2.837510 -0.386527 1.056090 7 6 0 4.178767 -0.747946 1.067313 8 1 0 4.543622 -1.365234 1.879182 9 1 0 2.178782 -0.709170 1.850786 10 7 0 0.999230 0.797619 0.052316 11 6 0 0.019654 0.009383 -0.153590 12 6 0 -1.360462 0.444356 -0.050800 13 6 0 -2.406392 -0.453501 -0.326263 14 6 0 -3.738683 -0.043616 -0.204078 15 6 0 -4.045133 1.262629 0.147086 16 6 0 -3.015046 2.162376 0.424968 17 6 0 -1.693871 1.752238 0.333243 18 1 0 -0.885169 2.433320 0.550856 19 1 0 -3.249309 3.178254 0.705606 20 1 0 -5.081144 1.569541 0.196296 21 8 0 -4.698314 -0.986030 -0.527188 22 6 0 -5.515841 -1.424066 0.563534 23 1 0 -4.909970 -1.823504 1.378525 24 1 0 -6.136744 -0.613020 0.943741 25 1 0 -6.156303 -2.206518 0.168197 26 8 0 -2.127600 -1.725307 -0.720225 27 1 0 -2.979277 -2.145684 -0.913506 28 1 0 0.185250 -1.028310 -0.466275 29 1 0 2.826432 1.456984 -1.780534 30 1 0 5.194897 0.801483 -1.750434 31 1 0 6.938856 -0.650990 1.086826 32 1 0 6.640582 -1.791520 -0.215389 33 1 0 7.107482 -0.137872 -0.587672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3428561 0.1484333 0.1404640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.9470388882 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.69D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 6.58D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.995569 -0.093980 -0.002272 -0.002393 Ang= -10.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.039676147 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0040 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 -0.000112355 0.000063265 0.002054344 2 6 -0.001323924 -0.000054278 0.000693340 3 6 -0.002476827 0.001570631 0.001017379 4 6 -0.002794971 -0.001539423 0.003212639 5 6 0.001540977 0.006612548 -0.020509733 6 6 0.003809165 0.000682953 -0.001752838 7 6 0.000670242 -0.000528150 0.000652171 8 1 -0.000935158 0.000051254 -0.001323396 9 1 -0.001354692 0.000129080 0.000321135 10 7 -0.001586499 -0.004782247 0.021907006 11 6 0.008358964 -0.000468561 -0.014715349 12 6 -0.004500542 0.000445192 0.011639293 13 6 0.001074861 -0.002270660 -0.003086256 14 6 0.001016858 -0.002950485 0.001472101 15 6 -0.000183898 0.001837364 -0.002529391 16 6 0.000962977 0.002144606 -0.002958526 17 6 -0.000832382 0.002349444 0.002343908 18 1 0.000479710 -0.001509716 -0.000793066 19 1 -0.000301334 -0.001653677 0.001058946 20 1 -0.000586093 -0.000124121 0.001113905 21 8 0.000256683 0.000951530 -0.001396009 22 6 -0.000344367 0.000403167 0.001415194 23 1 -0.000151147 -0.000483063 -0.001848475 24 1 -0.000133191 -0.001475500 0.001149556 25 1 0.000168539 0.001955260 0.000816360 26 8 -0.000913466 -0.000605087 0.000697478 27 1 0.000189941 0.000918178 0.000306330 28 1 -0.002677874 -0.000805861 -0.000446060 29 1 0.000965930 -0.000326084 0.000973521 30 1 0.001346078 -0.000393126 -0.000300600 31 1 -0.001381877 -0.000702088 -0.000751130 32 1 0.000102911 0.001458965 -0.000209977 33 1 0.001646763 -0.000901312 -0.000223801 ------------------------------------------------------------------- Cartesian Forces: Max 0.021907006 RMS 0.004004532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015270586 RMS 0.002137166 Search for a local minimum. Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.64D-02 DEPred=-2.49D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 8.4853D-01 2.4386D+00 Trust test= 1.06D+00 RLast= 8.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.01487 0.01905 0.02045 0.02167 Eigenvalues --- 0.02631 0.02659 0.02742 0.02761 0.02769 Eigenvalues --- 0.02805 0.02821 0.02832 0.02836 0.02839 Eigenvalues --- 0.02840 0.02844 0.02844 0.02849 0.02854 Eigenvalues --- 0.02870 0.02889 0.02955 0.02992 0.03404 Eigenvalues --- 0.03978 0.07061 0.07077 0.10098 0.10641 Eigenvalues --- 0.15676 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16046 Eigenvalues --- 0.21841 0.22034 0.22085 0.22959 0.23414 Eigenvalues --- 0.24104 0.24568 0.24909 0.24989 0.24998 Eigenvalues --- 0.25000 0.25000 0.25131 0.25793 0.31236 Eigenvalues --- 0.31898 0.31936 0.32095 0.32146 0.32173 Eigenvalues --- 0.32258 0.32954 0.33201 0.33226 0.33237 Eigenvalues --- 0.33253 0.33277 0.33345 0.33386 0.42984 Eigenvalues --- 0.49027 0.49943 0.50228 0.50312 0.50454 Eigenvalues --- 0.51480 0.52424 0.53199 0.54960 0.56042 Eigenvalues --- 0.56171 0.56234 0.56452 0.56635 0.57065 Eigenvalues --- 0.58756 0.72718 0.79928 RFO step: Lambda=-2.60737202D-03 EMin= 6.21407399D-03 Quartic linear search produced a step of 0.07096. Iteration 1 RMS(Cart)= 0.08978500 RMS(Int)= 0.00216044 Iteration 2 RMS(Cart)= 0.00397417 RMS(Int)= 0.00009670 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00009665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85276 -0.00079 -0.00052 -0.00241 -0.00294 2.84982 R2 2.05980 0.00171 -0.00174 0.00576 0.00403 2.06382 R3 2.06444 0.00142 -0.00155 0.00478 0.00324 2.06767 R4 2.05719 0.00189 -0.00182 0.00634 0.00452 2.06172 R5 2.63803 -0.00023 0.00290 -0.00032 0.00257 2.64060 R6 2.64037 -0.00132 0.00295 -0.00221 0.00074 2.64111 R7 2.62730 -0.00133 0.00239 -0.00240 -0.00002 2.62728 R8 2.04615 0.00143 -0.00160 0.00472 0.00313 2.04927 R9 2.65059 -0.00408 0.00256 -0.00740 -0.00483 2.64576 R10 2.04393 0.00141 -0.00163 0.00462 0.00299 2.04692 R11 2.65223 -0.00012 0.00296 0.00008 0.00306 2.65529 R12 2.60152 0.01527 0.00594 0.02132 0.02726 2.62878 R13 2.62510 -0.00082 0.00237 -0.00113 0.00124 2.62634 R14 2.04367 0.00137 -0.00165 0.00451 0.00286 2.04653 R15 2.04693 0.00157 -0.00156 0.00514 0.00358 2.05051 R16 2.40766 -0.00432 -0.00086 -0.00533 -0.00620 2.40146 R17 2.74140 0.01010 0.00595 0.01956 0.02551 2.76691 R18 2.07182 -0.00092 -0.00098 -0.00273 -0.00371 2.06811 R19 2.65639 -0.00223 0.00263 -0.00401 -0.00138 2.65501 R20 2.65182 -0.00106 0.00287 -0.00175 0.00113 2.65295 R21 2.64422 0.00019 0.00258 0.00058 0.00315 2.64737 R22 2.57060 -0.00033 -0.00056 -0.00051 -0.00107 2.56953 R23 2.62087 -0.00237 0.00215 -0.00426 -0.00211 2.61875 R24 2.61400 0.00130 0.00051 0.00280 0.00331 2.61731 R25 2.63740 -0.00032 0.00324 -0.00051 0.00273 2.64013 R26 2.04400 0.00123 -0.00162 0.00406 0.00244 2.04644 R27 2.61993 -0.00202 0.00239 -0.00360 -0.00121 2.61872 R28 2.04024 0.00198 -0.00184 0.00650 0.00466 2.04491 R29 2.03988 0.00176 -0.00170 0.00569 0.00399 2.04387 R30 2.70561 0.00090 0.00122 0.00210 0.00332 2.70893 R31 2.06218 0.00158 -0.00184 0.00540 0.00356 2.06574 R32 2.05961 0.00175 -0.00194 0.00595 0.00401 2.06361 R33 2.05165 0.00212 -0.00207 0.00714 0.00507 2.05672 R34 1.83160 0.00085 -0.00001 0.00164 0.00164 1.83324 A1 1.94502 -0.00010 0.00024 -0.00041 -0.00018 1.94483 A2 1.94798 -0.00061 0.00132 -0.00478 -0.00346 1.94452 A3 1.94113 0.00010 -0.00105 0.00128 0.00022 1.94135 A4 1.87088 0.00026 -0.00084 0.00106 0.00021 1.87110 A5 1.88014 0.00018 0.00060 0.00215 0.00275 1.88289 A6 1.87506 0.00021 -0.00030 0.00097 0.00068 1.87574 A7 2.12366 -0.00077 0.00004 -0.00356 -0.00352 2.12014 A8 2.11267 0.00016 0.00050 0.00026 0.00077 2.11344 A9 2.04685 0.00062 -0.00054 0.00329 0.00273 2.04958 A10 2.12249 0.00060 0.00047 0.00276 0.00320 2.12569 A11 2.08555 -0.00021 -0.00021 -0.00083 -0.00104 2.08451 A12 2.07514 -0.00039 -0.00026 -0.00191 -0.00217 2.07297 A13 2.10942 -0.00134 -0.00027 -0.00669 -0.00698 2.10244 A14 2.09791 0.00068 0.00087 0.00333 0.00420 2.10211 A15 2.07584 0.00066 -0.00060 0.00340 0.00279 2.07863 A16 2.05558 0.00176 0.00024 0.00642 0.00663 2.06220 A17 2.13458 -0.00741 0.00080 -0.03114 -0.03039 2.10419 A18 2.09197 0.00563 -0.00111 0.02411 0.02292 2.11489 A19 2.10565 -0.00015 -0.00027 0.00016 -0.00011 2.10554 A20 2.07784 0.00015 -0.00066 0.00046 -0.00024 2.07760 A21 2.09966 -0.00000 0.00093 -0.00071 0.00018 2.09984 A22 2.12635 -0.00149 0.00037 -0.00597 -0.00560 2.12075 A23 2.08590 0.00037 0.00015 0.00044 0.00059 2.08650 A24 2.07094 0.00111 -0.00052 0.00552 0.00500 2.07594 A25 2.16498 -0.01223 -0.00066 -0.05030 -0.05096 2.11402 A26 2.13471 0.00086 -0.00404 0.00594 0.00127 2.13597 A27 2.11242 -0.00038 0.00666 -0.00251 0.00351 2.11593 A28 2.03499 -0.00039 -0.00266 -0.00052 -0.00383 2.03116 A29 2.09725 -0.00100 -0.00031 -0.00408 -0.00439 2.09285 A30 2.12337 0.00078 0.00060 0.00345 0.00404 2.12741 A31 2.06252 0.00023 -0.00029 0.00069 0.00039 2.06291 A32 2.09930 -0.00009 -0.00051 -0.00002 -0.00055 2.09875 A33 2.09605 0.00113 -0.00047 0.00459 0.00412 2.10017 A34 2.08783 -0.00104 0.00098 -0.00458 -0.00359 2.08424 A35 2.10411 -0.00008 0.00142 -0.00014 0.00125 2.10536 A36 2.02703 0.00015 -0.00298 0.00103 -0.00195 2.02507 A37 2.15020 -0.00005 0.00161 -0.00046 0.00115 2.15135 A38 2.08807 -0.00012 -0.00125 -0.00026 -0.00152 2.08655 A39 2.08335 0.00023 -0.00036 0.00139 0.00104 2.08439 A40 2.11175 -0.00011 0.00161 -0.00114 0.00047 2.11222 A41 2.09377 0.00021 0.00035 0.00086 0.00120 2.09497 A42 2.09233 -0.00019 -0.00017 -0.00104 -0.00120 2.09113 A43 2.09708 -0.00001 -0.00018 0.00016 -0.00002 2.09706 A44 2.11792 -0.00012 0.00033 -0.00071 -0.00039 2.11753 A45 2.05469 0.00003 -0.00309 0.00071 -0.00239 2.05230 A46 2.11056 0.00009 0.00278 -0.00001 0.00277 2.11333 A47 2.01154 0.00013 0.00029 0.00062 0.00091 2.01246 A48 1.94326 -0.00152 0.00100 -0.01055 -0.00957 1.93370 A49 1.94269 -0.00075 0.00043 -0.00525 -0.00484 1.93785 A50 1.85452 0.00046 -0.00144 0.00415 0.00270 1.85722 A51 1.90514 0.00071 -0.00085 0.00319 0.00230 1.90744 A52 1.91312 0.00068 0.00057 0.00487 0.00544 1.91855 A53 1.90421 0.00047 0.00029 0.00401 0.00430 1.90851 A54 1.85789 0.00084 -0.00135 0.00563 0.00428 1.86217 D1 2.37591 0.00017 0.00035 0.00362 0.00396 2.37987 D2 -0.76970 0.00009 -0.00031 0.00008 -0.00023 -0.76994 D3 -1.81614 0.00002 0.00033 0.00143 0.00177 -1.81437 D4 1.32143 -0.00007 -0.00033 -0.00211 -0.00243 1.31900 D5 0.27766 -0.00007 0.00014 0.00030 0.00044 0.27810 D6 -2.86795 -0.00015 -0.00052 -0.00324 -0.00376 -2.87171 D7 3.13288 0.00009 -0.00061 0.00342 0.00281 3.13569 D8 -0.00670 -0.00012 -0.00069 -0.00455 -0.00521 -0.01192 D9 -0.00484 0.00017 0.00003 0.00683 0.00686 0.00202 D10 3.13876 -0.00004 -0.00005 -0.00114 -0.00116 3.13760 D11 -3.13307 0.00023 0.00068 0.00830 0.00898 -3.12409 D12 0.00833 0.00021 0.00092 0.00674 0.00770 0.01603 D13 0.00467 0.00014 0.00004 0.00490 0.00493 0.00960 D14 -3.13711 0.00013 0.00029 0.00334 0.00365 -3.13346 D15 -0.00170 -0.00041 -0.00022 -0.01490 -0.01507 -0.01677 D16 3.13383 -0.00018 -0.00073 -0.00770 -0.00835 3.12548 D17 3.13790 -0.00020 -0.00014 -0.00698 -0.00710 3.13080 D18 -0.00976 0.00002 -0.00065 0.00022 -0.00038 -0.01014 D19 0.00832 0.00032 0.00033 0.01078 0.01109 0.01942 D20 3.10038 -0.00000 -0.00244 -0.00262 -0.00486 3.09552 D21 -3.12728 0.00010 0.00083 0.00367 0.00446 -3.12282 D22 -0.03522 -0.00022 -0.00194 -0.00973 -0.01149 -0.04671 D23 -0.00848 -0.00002 -0.00025 0.00075 0.00046 -0.00802 D24 3.12375 -0.00041 -0.00114 -0.01091 -0.01211 3.11164 D25 -3.10179 0.00068 0.00244 0.01543 0.01808 -3.08371 D26 0.03043 0.00029 0.00155 0.00377 0.00552 0.03595 D27 1.94309 0.00243 0.00770 0.06684 0.07451 2.01760 D28 -1.24904 0.00199 0.00489 0.05264 0.05757 -1.19148 D29 0.00204 -0.00023 0.00007 -0.00874 -0.00863 -0.00659 D30 -3.13937 -0.00022 -0.00017 -0.00720 -0.00736 3.13646 D31 -3.13007 0.00016 0.00097 0.00305 0.00410 -3.12597 D32 0.01171 0.00018 0.00072 0.00460 0.00537 0.01708 D33 3.08918 0.00077 0.03829 -0.00568 0.03255 3.12172 D34 -0.10384 0.00289 0.03723 0.06402 0.10131 -0.00253 D35 3.10864 0.00096 -0.00114 0.03200 0.03082 3.13946 D36 -0.04338 0.00113 -0.00235 0.03882 0.03643 -0.00694 D37 0.01632 -0.00107 -0.00031 -0.03473 -0.03500 -0.01868 D38 -3.13569 -0.00090 -0.00152 -0.02791 -0.02939 3.11810 D39 3.12104 0.00034 -0.00175 0.01307 0.01131 3.13236 D40 -0.02643 0.00028 -0.00225 0.01141 0.00915 -0.01729 D41 -0.01048 0.00017 -0.00058 0.00648 0.00588 -0.00460 D42 3.12522 0.00011 -0.00108 0.00481 0.00372 3.12894 D43 3.13770 -0.00007 0.00224 -0.00436 -0.00214 3.13557 D44 0.00168 -0.00002 0.00110 -0.00202 -0.00092 0.00076 D45 -0.01411 0.00009 0.00106 0.00230 0.00335 -0.01076 D46 3.13305 0.00014 -0.00009 0.00463 0.00457 3.13762 D47 0.03685 -0.00038 -0.00055 -0.01318 -0.01374 0.02310 D48 3.11520 -0.00017 0.00043 -0.00601 -0.00560 3.10960 D49 -3.09889 -0.00032 -0.00005 -0.01156 -0.01162 -3.11051 D50 -0.02053 -0.00011 0.00092 -0.00438 -0.00348 -0.02401 D51 -3.07465 0.00022 0.00140 0.00822 0.00963 -3.06503 D52 0.06109 0.00016 0.00091 0.00658 0.00749 0.06858 D53 -0.03828 0.00034 0.00130 0.01095 0.01225 -0.02603 D54 3.09786 0.00029 0.00093 0.00952 0.01047 3.10833 D55 -3.11202 0.00010 0.00046 0.00320 0.00362 -3.10841 D56 0.02411 0.00006 0.00009 0.00177 0.00183 0.02594 D57 1.99288 0.00098 0.00134 0.04463 0.04598 2.03886 D58 -1.21378 0.00120 0.00233 0.05203 0.05436 -1.15943 D59 0.01364 -0.00008 -0.00087 -0.00215 -0.00301 0.01062 D60 -3.13396 -0.00013 -0.00031 -0.00441 -0.00471 -3.13866 D61 -3.12241 -0.00003 -0.00049 -0.00070 -0.00120 -3.12361 D62 0.01318 -0.00008 0.00006 -0.00296 -0.00289 0.01029 D63 0.01270 -0.00013 -0.00035 -0.00449 -0.00483 0.00787 D64 -3.13464 -0.00018 0.00076 -0.00689 -0.00611 -3.14075 D65 -3.12288 -0.00008 -0.00091 -0.00222 -0.00312 -3.12600 D66 0.01297 -0.00013 0.00020 -0.00462 -0.00440 0.00857 D67 -0.98535 0.00019 -0.00028 -0.00433 -0.00464 -0.99000 D68 1.14469 -0.00051 -0.00037 -0.01137 -0.01171 1.13298 D69 -3.06746 -0.00007 -0.00065 -0.00690 -0.00755 -3.07501 Item Value Threshold Converged? Maximum Force 0.015271 0.000450 NO RMS Force 0.002137 0.000300 NO Maximum Displacement 0.328340 0.001800 NO RMS Displacement 0.090777 0.001200 NO Predicted change in Energy=-1.473645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627424 -0.195049 -0.306517 2 6 0 0.260269 -0.126245 1.154547 3 6 0 1.164075 -0.500529 2.152353 4 6 0 0.834996 -0.433193 3.501463 5 6 0 -0.421274 0.036639 3.903022 6 6 0 -1.338427 0.411595 2.906731 7 6 0 -0.998095 0.325212 1.562016 8 1 0 -1.729297 0.617467 0.815470 9 1 0 -2.324224 0.750439 3.200383 10 7 0 -0.773007 0.053693 5.248804 11 6 0 -0.992852 1.147925 5.856470 12 6 0 -1.388256 1.196750 7.265410 13 6 0 -1.615868 2.436178 7.886664 14 6 0 -2.005190 2.490690 9.231305 15 6 0 -2.144569 1.328816 9.973613 16 6 0 -1.924185 0.091150 9.364113 17 6 0 -1.556478 0.031014 8.029372 18 1 0 -1.382376 -0.917825 7.540312 19 1 0 -2.034496 -0.818928 9.939062 20 1 0 -2.416297 1.395215 11.019790 21 8 0 -2.167554 3.757926 9.766130 22 6 0 -3.497721 4.075932 10.195619 23 1 0 -4.209209 3.958759 9.374028 24 1 0 -3.802472 3.440823 11.030044 25 1 0 -3.475579 5.114010 10.521895 26 8 0 -1.451362 3.593178 7.191558 27 1 0 -1.589006 4.318420 7.820992 28 1 0 -0.910093 2.109815 5.341085 29 1 0 1.547435 -0.743006 4.256274 30 1 0 2.148449 -0.859216 1.872462 31 1 0 -0.183295 -0.620208 -0.902098 32 1 0 0.840308 0.798611 -0.712128 33 1 0 1.515368 -0.809551 -0.462245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508059 0.000000 3 C 2.535222 1.397344 0.000000 4 C 3.821062 2.435682 1.390297 0.000000 5 C 4.344383 2.836398 2.422132 1.400074 0.000000 6 C 3.815435 2.432129 2.768316 2.406479 1.405118 7 C 2.530691 1.397614 2.388582 2.774321 2.428232 8 H 2.733710 2.150920 3.377688 3.859281 3.403126 9 H 4.680226 3.410810 3.851171 3.387079 2.150449 10 N 5.734516 4.226462 3.694247 2.424032 1.391092 11 C 6.512395 5.030100 4.592409 3.374466 2.318969 12 C 7.958276 6.466112 5.961418 4.665497 3.685996 13 C 8.892914 7.443608 7.016741 5.785327 4.801483 14 C 10.252507 8.787189 8.312834 7.031845 6.076327 15 C 10.755798 9.256154 8.687102 7.339701 6.441393 16 C 10.005683 8.498004 7.867459 6.500667 5.664382 17 C 8.620185 7.112562 6.497947 5.141653 4.279660 18 H 8.132308 6.641000 5.973998 4.632916 3.881314 19 H 10.604100 9.105684 8.424078 7.058715 6.306208 20 H 11.835472 10.334499 9.749069 8.392807 7.514934 21 O 11.175694 9.753998 9.338297 8.113374 7.160552 22 C 12.064533 10.654660 10.361973 9.160588 8.085616 23 H 11.591380 10.208985 10.045398 8.900577 7.724207 24 H 12.702801 11.258565 10.909365 9.653685 8.591589 25 H 12.738730 11.365036 11.094984 9.931716 8.883577 26 O 8.654082 7.294470 6.999467 5.920802 4.952223 27 H 9.557215 8.222916 7.933170 6.863814 5.920112 28 H 6.290609 4.888437 4.613467 3.591161 2.570025 29 H 4.686762 3.414367 2.152265 1.083185 2.146729 30 H 2.739085 2.148923 1.084429 2.135485 3.395468 31 H 1.092127 2.161142 3.340568 4.523632 4.855642 32 H 1.094166 2.162470 3.161936 4.389957 4.844771 33 H 1.091013 2.157822 2.656129 4.039249 4.849967 6 7 8 9 10 6 C 0.000000 7 C 1.389801 0.000000 8 H 2.137414 1.085081 0.000000 9 H 1.082978 2.150275 2.461591 0.000000 10 N 2.435796 3.703620 4.570207 2.662284 0.000000 11 C 3.059831 4.372554 5.122053 2.997557 1.270800 12 C 4.429112 5.782777 6.484876 4.195196 2.398293 13 C 5.382903 6.696193 7.302217 5.030379 3.653075 14 C 6.690848 8.032530 8.626203 6.285084 4.828824 15 C 7.171609 8.548485 9.195111 6.800253 5.082415 16 C 6.491808 7.860353 8.567047 6.211784 4.273450 17 C 5.141385 6.498080 7.239764 4.942281 2.888927 18 H 4.820722 6.118238 6.906590 4.743961 2.562457 19 H 7.173032 8.518104 9.241013 6.925074 4.934708 20 H 8.243242 9.623185 10.256949 7.846485 6.148525 21 O 7.677027 8.969875 9.495730 7.223473 6.006025 22 C 8.439065 9.739361 10.152611 7.833858 6.933502 23 H 7.915156 9.194643 9.516466 7.208355 6.638863 24 H 9.013099 10.354474 10.798469 8.409933 7.353437 25 H 9.201676 10.457053 10.838962 8.600634 7.792059 26 O 5.338068 6.525090 7.041776 4.977201 4.094192 27 H 6.282995 7.447796 7.924271 5.883966 5.046771 28 H 2.998917 4.180182 4.835224 2.903494 2.062752 29 H 3.388593 3.857439 4.942367 4.281941 2.646563 30 H 3.852658 3.376386 4.281908 4.935500 4.557191 31 H 4.111705 2.762168 2.621450 4.826240 6.215746 32 H 4.241793 2.962357 2.994869 5.032328 6.220161 33 H 4.580976 3.420937 3.767863 5.530902 6.212723 11 12 13 14 15 11 C 0.000000 12 C 1.464186 0.000000 13 C 2.483834 1.404972 0.000000 14 C 3.770591 2.433029 1.400930 0.000000 15 C 4.279023 2.814927 2.420978 1.385785 0.000000 16 C 3.779909 2.431897 2.788740 2.404578 1.397096 17 C 2.507323 1.403879 2.410126 2.774165 2.410438 18 H 2.693395 2.132378 3.379914 3.855559 3.398424 19 H 4.649849 3.410132 3.870828 3.384576 2.150840 20 H 5.361643 3.897643 3.397171 2.137230 1.082927 21 O 4.845356 3.663404 2.363000 1.385022 2.438064 22 C 5.803087 4.617971 3.400212 2.381290 3.070335 23 H 5.533440 4.475795 3.354985 2.652036 3.396887 24 H 6.318007 5.003675 3.958710 2.714486 2.885353 25 H 6.607568 5.505137 4.192106 3.272533 4.049678 26 O 2.823465 2.398396 1.359736 2.383857 3.653451 27 H 3.777139 3.177073 1.883578 2.345802 3.725609 28 H 1.094397 2.182970 2.661692 4.059325 4.857387 29 H 3.548141 4.629885 5.770046 6.915842 7.114162 30 H 5.456070 6.768986 7.823063 9.089948 9.425822 31 H 7.032775 8.453488 9.414674 10.755596 11.221692 32 H 6.828541 8.292534 9.091405 10.480069 11.107460 33 H 7.074535 8.495465 9.489135 10.828243 11.263875 16 17 18 19 20 16 C 0.000000 17 C 1.385769 0.000000 18 H 2.153564 1.081568 0.000000 19 H 1.082117 2.144253 2.487779 0.000000 20 H 2.164261 3.397489 4.304174 2.493226 0.000000 21 O 3.696768 4.156875 5.237693 4.582053 2.686250 22 C 4.364162 4.982209 6.038456 5.115321 3.005824 23 H 4.492197 4.926688 5.927443 5.279672 3.534802 24 H 4.186120 5.067081 6.085467 4.739352 2.471052 25 H 5.382974 5.977663 7.046586 6.133202 3.898642 26 O 4.148223 3.660873 4.524991 5.230249 4.518573 27 H 4.512580 4.292589 5.247832 5.574677 4.411558 28 H 4.613908 3.459207 3.771771 5.566257 5.918361 29 H 6.232012 4.946681 4.404459 6.717893 8.125781 30 H 8.579882 7.240617 6.677925 9.086732 10.468666 31 H 10.437040 9.059850 8.532330 10.999872 12.295513 32 H 10.472514 9.096572 8.717181 11.150282 12.190132 33 H 10.449837 9.069198 8.511731 10.990397 12.335157 21 22 23 24 25 21 O 0.000000 22 C 1.433504 0.000000 23 H 2.088644 1.093141 0.000000 24 H 2.090691 1.092017 1.782157 0.000000 25 H 2.030043 1.088371 1.786174 1.778940 0.000000 26 O 2.677405 3.666746 3.535894 4.503877 4.183483 27 H 2.105335 3.056280 3.067041 3.995951 3.389248 28 H 4.886564 5.841912 5.528778 6.519332 6.515190 29 H 8.026086 9.162510 9.024242 9.592178 9.939482 30 H 10.112165 11.203118 10.950168 11.737337 11.921485 31 H 11.701129 12.497939 11.948794 13.113597 13.199546 32 H 11.295958 12.187628 11.713868 12.900205 12.784867 33 H 11.791752 12.751042 12.339361 13.357313 13.440590 26 27 28 29 30 26 O 0.000000 27 H 0.970108 0.000000 28 H 2.432609 3.389512 0.000000 29 H 6.034166 6.939921 3.918526 0.000000 30 H 7.815064 8.727055 5.495559 2.461154 0.000000 31 H 9.212376 10.122172 6.852634 5.442362 3.632126 32 H 8.690777 9.544881 6.436190 5.249917 3.337623 33 H 9.314838 10.224736 6.934277 4.719097 2.419528 31 32 33 31 H 0.000000 32 H 1.759802 0.000000 33 H 1.764874 1.761912 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.499803 -0.772899 -0.011066 2 6 0 5.052992 -0.349308 0.028318 3 6 0 4.535924 0.567531 -0.890712 4 6 0 3.201663 0.957407 -0.864781 5 6 0 2.323338 0.419513 0.083598 6 6 0 2.834931 -0.500231 1.014565 7 6 0 4.174576 -0.868896 0.983168 8 1 0 4.541505 -1.577720 1.718241 9 1 0 2.174556 -0.903862 1.772080 10 7 0 1.001480 0.848278 0.146763 11 6 0 0.040838 0.054570 -0.102488 12 6 0 -1.360842 0.469811 -0.020588 13 6 0 -2.382239 -0.450499 -0.309937 14 6 0 -3.725962 -0.063892 -0.223067 15 6 0 -4.066175 1.234513 0.121604 16 6 0 -3.058048 2.156222 0.414880 17 6 0 -1.727771 1.773806 0.347973 18 1 0 -0.933745 2.473111 0.572212 19 1 0 -3.319011 3.170489 0.687166 20 1 0 -5.110178 1.520549 0.152756 21 8 0 -4.659224 -1.028418 -0.565119 22 6 0 -5.535956 -1.435393 0.493486 23 1 0 -4.965219 -1.801895 1.350745 24 1 0 -6.175235 -0.609432 0.812251 25 1 0 -6.154319 -2.235150 0.090290 26 8 0 -2.075716 -1.720851 -0.685612 27 1 0 -2.914513 -2.157547 -0.902000 28 1 0 0.223541 -0.989088 -0.376536 29 1 0 2.827396 1.681105 -1.578556 30 1 0 5.189790 0.993963 -1.643442 31 1 0 6.935810 -0.797400 0.989953 32 1 0 6.611347 -1.774446 -0.437284 33 1 0 7.095004 -0.090001 -0.619090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3341173 0.1491574 0.1401851 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.4362491062 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.51D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 6.30D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999815 -0.019176 0.000563 -0.001143 Ang= -2.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.041552922 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0041 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 0.000148120 -0.000217224 0.000327938 2 6 -0.000908837 0.000240074 0.001909884 3 6 -0.000776934 0.000696585 0.000503094 4 6 -0.002371570 -0.000572107 0.000355936 5 6 -0.001250228 0.001713650 -0.014229410 6 6 0.003441641 -0.000045617 0.001746765 7 6 0.001224394 -0.000146257 0.000617697 8 1 -0.000092524 -0.000165801 -0.000203296 9 1 -0.000502413 0.000011962 0.000015357 10 7 0.003723697 -0.003916726 0.010842942 11 6 -0.003153657 0.002232451 -0.003371175 12 6 -0.001691530 0.000963005 0.004861378 13 6 0.001006388 -0.002008304 -0.000929523 14 6 0.000317368 -0.001482770 0.001137546 15 6 0.000066683 0.000556656 -0.002176922 16 6 0.000296871 0.001143048 -0.001275223 17 6 -0.000018767 0.001886293 0.000075507 18 1 0.000089885 -0.000495870 0.000108690 19 1 -0.000090568 -0.000242133 0.000205952 20 1 -0.000129667 -0.000382055 0.000243302 21 8 -0.000066140 0.000404295 -0.001514010 22 6 0.000087548 -0.000467104 0.000791873 23 1 -0.000087747 0.000083520 -0.000277639 24 1 -0.000081294 0.000033605 0.000223533 25 1 0.000139481 0.000092980 0.000100025 26 8 -0.000336487 0.000231186 0.000091148 27 1 -0.000061626 -0.000135702 -0.000054698 28 1 0.000803661 0.000185483 0.000441633 29 1 -0.000030350 -0.000197166 0.000102067 30 1 0.000295511 -0.000091400 -0.000333314 31 1 -0.000220629 -0.000123837 -0.000194904 32 1 0.000052862 0.000349784 0.000001934 33 1 0.000176858 -0.000134504 -0.000144087 ------------------------------------------------------------------- Cartesian Forces: Max 0.014229410 RMS 0.002163974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008992347 RMS 0.001067456 Search for a local minimum. Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.88D-03 DEPred=-1.47D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.4270D+00 5.9255D-01 Trust test= 1.27D+00 RLast= 1.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.01483 0.01776 0.01908 0.02170 Eigenvalues --- 0.02541 0.02632 0.02664 0.02756 0.02763 Eigenvalues --- 0.02783 0.02811 0.02823 0.02832 0.02839 Eigenvalues --- 0.02842 0.02844 0.02848 0.02850 0.02854 Eigenvalues --- 0.02870 0.02889 0.02906 0.02967 0.03355 Eigenvalues --- 0.04496 0.07070 0.07093 0.10215 0.10648 Eigenvalues --- 0.15620 0.15955 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16149 Eigenvalues --- 0.21283 0.22037 0.22093 0.22600 0.22986 Eigenvalues --- 0.23482 0.24139 0.24905 0.24923 0.24993 Eigenvalues --- 0.24998 0.24999 0.25147 0.25369 0.31241 Eigenvalues --- 0.31899 0.31915 0.32106 0.32139 0.32171 Eigenvalues --- 0.32197 0.32944 0.33185 0.33206 0.33230 Eigenvalues --- 0.33246 0.33273 0.33310 0.33359 0.42990 Eigenvalues --- 0.48660 0.49936 0.50277 0.50338 0.50469 Eigenvalues --- 0.51834 0.52386 0.53204 0.54972 0.56042 Eigenvalues --- 0.56090 0.56235 0.56458 0.56923 0.57017 Eigenvalues --- 0.57368 0.68568 0.81302 RFO step: Lambda=-9.98402021D-04 EMin= 6.21402588D-03 Quartic linear search produced a step of 0.43664. Iteration 1 RMS(Cart)= 0.09189626 RMS(Int)= 0.00263695 Iteration 2 RMS(Cart)= 0.00423916 RMS(Int)= 0.00004466 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00004445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84982 0.00005 -0.00128 0.00049 -0.00079 2.84903 R2 2.06382 0.00032 0.00176 0.00032 0.00208 2.06590 R3 2.06767 0.00033 0.00141 0.00052 0.00193 2.06960 R4 2.06172 0.00024 0.00198 -0.00011 0.00186 2.06358 R5 2.64060 -0.00142 0.00112 -0.00220 -0.00109 2.63951 R6 2.64111 -0.00154 0.00032 -0.00233 -0.00201 2.63910 R7 2.62728 -0.00142 -0.00001 -0.00221 -0.00223 2.62505 R8 2.04927 0.00038 0.00137 0.00075 0.00211 2.05139 R9 2.64576 -0.00243 -0.00211 -0.00429 -0.00640 2.63936 R10 2.04692 0.00011 0.00131 -0.00048 0.00083 2.04775 R11 2.65529 -0.00370 0.00134 -0.00819 -0.00685 2.64844 R12 2.62878 0.00899 0.01190 0.01712 0.02902 2.65780 R13 2.62634 -0.00103 0.00054 -0.00143 -0.00088 2.62546 R14 2.04653 0.00047 0.00125 0.00107 0.00232 2.04885 R15 2.05051 0.00016 0.00156 -0.00026 0.00130 2.05181 R16 2.40146 0.00211 -0.00271 0.00465 0.00195 2.40341 R17 2.76691 0.00171 0.01114 0.00490 0.01604 2.78295 R18 2.06811 0.00002 -0.00162 0.00015 -0.00147 2.06664 R19 2.65501 -0.00261 -0.00060 -0.00523 -0.00584 2.64918 R20 2.65295 -0.00198 0.00049 -0.00368 -0.00319 2.64976 R21 2.64737 -0.00071 0.00138 -0.00075 0.00063 2.64800 R22 2.56953 0.00001 -0.00047 0.00004 -0.00043 2.56910 R23 2.61875 -0.00163 -0.00092 -0.00268 -0.00361 2.61515 R24 2.61731 -0.00013 0.00145 -0.00037 0.00107 2.61838 R25 2.64013 -0.00129 0.00119 -0.00182 -0.00063 2.63950 R26 2.04644 0.00024 0.00107 0.00020 0.00127 2.04770 R27 2.61872 -0.00187 -0.00053 -0.00332 -0.00385 2.61488 R28 2.04491 0.00032 0.00204 0.00023 0.00226 2.04717 R29 2.04387 0.00040 0.00174 0.00062 0.00237 2.04623 R30 2.70893 0.00014 0.00145 0.00062 0.00207 2.71100 R31 2.06574 0.00026 0.00156 0.00008 0.00163 2.06737 R32 2.06361 0.00017 0.00175 -0.00038 0.00137 2.06498 R33 2.05672 0.00012 0.00222 -0.00080 0.00142 2.05814 R34 1.83324 -0.00013 0.00071 -0.00054 0.00017 1.83341 A1 1.94483 0.00004 -0.00008 0.00057 0.00048 1.94532 A2 1.94452 -0.00024 -0.00151 -0.00143 -0.00295 1.94158 A3 1.94135 0.00019 0.00010 0.00153 0.00163 1.94298 A4 1.87110 0.00006 0.00009 -0.00020 -0.00011 1.87099 A5 1.88289 -0.00008 0.00120 -0.00038 0.00081 1.88371 A6 1.87574 0.00001 0.00030 -0.00014 0.00015 1.87589 A7 2.12014 -0.00025 -0.00154 -0.00157 -0.00310 2.11704 A8 2.11344 0.00003 0.00034 -0.00028 0.00006 2.11350 A9 2.04958 0.00022 0.00119 0.00186 0.00303 2.05261 A10 2.12569 -0.00061 0.00140 -0.00327 -0.00191 2.12378 A11 2.08451 0.00006 -0.00045 -0.00069 -0.00114 2.08337 A12 2.07297 0.00056 -0.00095 0.00395 0.00300 2.07597 A13 2.10244 -0.00010 -0.00305 -0.00012 -0.00319 2.09926 A14 2.10211 0.00010 0.00183 0.00073 0.00256 2.10467 A15 2.07863 0.00000 0.00122 -0.00061 0.00060 2.07924 A16 2.06220 0.00105 0.00289 0.00418 0.00705 2.06925 A17 2.10419 -0.00252 -0.01327 -0.01025 -0.02353 2.08066 A18 2.11489 0.00148 0.01001 0.00655 0.01653 2.13142 A19 2.10554 -0.00036 -0.00005 -0.00275 -0.00281 2.10273 A20 2.07760 0.00029 -0.00011 0.00205 0.00193 2.07953 A21 2.09984 0.00007 0.00008 0.00070 0.00076 2.10060 A22 2.12075 -0.00021 -0.00245 -0.00000 -0.00245 2.11829 A23 2.08650 -0.00002 0.00026 -0.00081 -0.00055 2.08594 A24 2.07594 0.00023 0.00219 0.00082 0.00301 2.07895 A25 2.11402 -0.00376 -0.02225 -0.01565 -0.03790 2.07612 A26 2.13597 -0.00030 0.00055 -0.00290 -0.00265 2.13333 A27 2.11593 0.00042 0.00153 0.00525 0.00648 2.12241 A28 2.03116 -0.00011 -0.00167 -0.00177 -0.00373 2.02743 A29 2.09285 -0.00009 -0.00192 0.00009 -0.00184 2.09102 A30 2.12741 -0.00062 0.00176 -0.00332 -0.00156 2.12586 A31 2.06291 0.00070 0.00017 0.00325 0.00340 2.06631 A32 2.09875 -0.00029 -0.00024 -0.00165 -0.00190 2.09684 A33 2.10017 0.00044 0.00180 0.00176 0.00357 2.10374 A34 2.08424 -0.00014 -0.00157 -0.00008 -0.00164 2.08260 A35 2.10536 -0.00025 0.00055 -0.00060 -0.00008 2.10528 A36 2.02507 -0.00037 -0.00085 -0.00322 -0.00407 2.02101 A37 2.15135 0.00062 0.00050 0.00377 0.00428 2.15563 A38 2.08655 0.00009 -0.00066 0.00077 0.00009 2.08665 A39 2.08439 0.00036 0.00045 0.00279 0.00325 2.08764 A40 2.11222 -0.00045 0.00021 -0.00356 -0.00335 2.10887 A41 2.09497 -0.00005 0.00053 -0.00026 0.00026 2.09523 A42 2.09113 -0.00003 -0.00052 -0.00035 -0.00087 2.09026 A43 2.09706 0.00008 -0.00001 0.00060 0.00060 2.09766 A44 2.11753 -0.00019 -0.00017 -0.00142 -0.00159 2.11594 A45 2.05230 0.00041 -0.00104 0.00272 0.00168 2.05398 A46 2.11333 -0.00022 0.00121 -0.00131 -0.00009 2.11324 A47 2.01246 0.00047 0.00040 0.00279 0.00319 2.01565 A48 1.93370 -0.00007 -0.00418 0.00113 -0.00305 1.93064 A49 1.93785 0.00022 -0.00211 0.00296 0.00084 1.93869 A50 1.85722 -0.00026 0.00118 -0.00360 -0.00242 1.85480 A51 1.90744 0.00014 0.00100 0.00148 0.00247 1.90991 A52 1.91855 0.00005 0.00237 -0.00042 0.00195 1.92051 A53 1.90851 -0.00009 0.00188 -0.00174 0.00013 1.90864 A54 1.86217 -0.00011 0.00187 -0.00198 -0.00011 1.86206 D1 2.37987 0.00005 0.00173 0.00237 0.00411 2.38398 D2 -0.76994 0.00005 -0.00010 0.00282 0.00272 -0.76722 D3 -1.81437 -0.00000 0.00077 0.00154 0.00231 -1.81206 D4 1.31900 -0.00001 -0.00106 0.00199 0.00093 1.31993 D5 0.27810 -0.00001 0.00019 0.00143 0.00162 0.27973 D6 -2.87171 -0.00002 -0.00164 0.00188 0.00024 -2.87147 D7 3.13569 0.00004 0.00123 0.00145 0.00268 3.13837 D8 -0.01192 -0.00002 -0.00228 -0.00082 -0.00307 -0.01498 D9 0.00202 0.00004 0.00300 0.00103 0.00403 0.00606 D10 3.13760 -0.00002 -0.00051 -0.00124 -0.00171 3.13589 D11 -3.12409 0.00004 0.00392 0.00113 0.00506 -3.11903 D12 0.01603 0.00011 0.00336 0.00420 0.00758 0.02361 D13 0.00960 0.00004 0.00215 0.00155 0.00370 0.01330 D14 -3.13346 0.00011 0.00159 0.00462 0.00621 -3.12725 D15 -0.01677 -0.00014 -0.00658 -0.00528 -0.01182 -0.02859 D16 3.12548 -0.00003 -0.00365 -0.00178 -0.00538 3.12010 D17 3.13080 -0.00008 -0.00310 -0.00301 -0.00608 3.12472 D18 -0.01014 0.00003 -0.00017 0.00049 0.00036 -0.00978 D19 0.01942 0.00017 0.00484 0.00684 0.01168 0.03110 D20 3.09552 0.00038 -0.00212 0.01524 0.01320 3.10873 D21 -3.12282 0.00007 0.00195 0.00339 0.00534 -3.11748 D22 -0.04671 0.00027 -0.00502 0.01179 0.00686 -0.03986 D23 -0.00802 -0.00009 0.00020 -0.00429 -0.00411 -0.01213 D24 3.11164 -0.00013 -0.00529 -0.00391 -0.00924 3.10240 D25 -3.08371 -0.00014 0.00790 -0.01209 -0.00409 -3.08780 D26 0.03595 -0.00018 0.00241 -0.01170 -0.00922 0.02673 D27 2.01760 0.00233 0.03253 0.08633 0.11886 2.13646 D28 -1.19148 0.00252 0.02514 0.09487 0.12001 -1.07147 D29 -0.00659 -0.00002 -0.00377 0.00012 -0.00364 -0.01024 D30 3.13646 -0.00008 -0.00321 -0.00293 -0.00614 3.13031 D31 -3.12597 0.00002 0.00179 -0.00028 0.00153 -3.12444 D32 0.01708 -0.00005 0.00234 -0.00333 -0.00097 0.01611 D33 3.12172 -0.00018 0.01421 0.00493 0.01912 3.14084 D34 -0.00253 -0.00083 0.04424 -0.03595 0.00831 0.00578 D35 3.13946 -0.00028 0.01346 -0.01788 -0.00442 3.13504 D36 -0.00694 -0.00017 0.01591 -0.01402 0.00187 -0.00507 D37 -0.01868 0.00034 -0.01528 0.02120 0.00593 -0.01275 D38 3.11810 0.00045 -0.01283 0.02506 0.01223 3.13033 D39 3.13236 0.00016 0.00494 0.00542 0.01035 -3.14048 D40 -0.01729 0.00025 0.00399 0.01008 0.01407 -0.00322 D41 -0.00460 0.00006 0.00257 0.00171 0.00428 -0.00032 D42 3.12894 0.00015 0.00162 0.00638 0.00800 3.13694 D43 3.13557 -0.00006 -0.00093 -0.00164 -0.00259 3.13298 D44 0.00076 -0.00004 -0.00040 -0.00171 -0.00213 -0.00136 D45 -0.01076 0.00005 0.00146 0.00215 0.00361 -0.00715 D46 3.13762 0.00006 0.00200 0.00207 0.00407 -3.14149 D47 0.02310 -0.00013 -0.00600 -0.00424 -0.01025 0.01286 D48 3.10960 -0.00011 -0.00245 -0.00500 -0.00745 3.10215 D49 -3.11051 -0.00022 -0.00507 -0.00887 -0.01394 -3.12446 D50 -0.02401 -0.00020 -0.00152 -0.00963 -0.01115 -0.03517 D51 -3.06503 -0.00011 0.00420 -0.00738 -0.00318 -3.06821 D52 0.06858 -0.00002 0.00327 -0.00276 0.00051 0.06909 D53 -0.02603 0.00009 0.00535 0.00285 0.00821 -0.01782 D54 3.10833 0.00008 0.00457 0.00261 0.00718 3.11551 D55 -3.10841 0.00010 0.00158 0.00391 0.00548 -3.10293 D56 0.02594 0.00009 0.00080 0.00366 0.00446 0.03040 D57 2.03886 0.00090 0.02008 0.05134 0.07142 2.11029 D58 -1.15943 0.00089 0.02373 0.05041 0.07414 -1.08529 D59 0.01062 0.00002 -0.00131 0.00100 -0.00031 0.01031 D60 -3.13866 -0.00002 -0.00205 -0.00034 -0.00239 -3.14105 D61 -3.12361 0.00003 -0.00052 0.00122 0.00069 -3.12292 D62 0.01029 -0.00001 -0.00126 -0.00012 -0.00138 0.00891 D63 0.00787 -0.00009 -0.00211 -0.00354 -0.00565 0.00222 D64 -3.14075 -0.00010 -0.00267 -0.00345 -0.00612 3.13632 D65 -3.12600 -0.00005 -0.00136 -0.00220 -0.00356 -3.12956 D66 0.00857 -0.00006 -0.00192 -0.00210 -0.00403 0.00454 D67 -0.99000 -0.00020 -0.00203 -0.00661 -0.00864 -0.99864 D68 1.13298 0.00008 -0.00511 -0.00192 -0.00702 1.12595 D69 -3.07501 -0.00007 -0.00330 -0.00456 -0.00786 -3.08287 Item Value Threshold Converged? Maximum Force 0.008992 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.363241 0.001800 NO RMS Displacement 0.093036 0.001200 NO Predicted change in Energy=-7.271310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661860 -0.161224 -0.296620 2 6 0 0.273499 -0.115762 1.159434 3 6 0 1.132572 -0.587562 2.154602 4 6 0 0.784510 -0.546084 3.498769 5 6 0 -0.435707 0.007085 3.893500 6 6 0 -1.308280 0.480082 2.904019 7 6 0 -0.955634 0.411076 1.561956 8 1 0 -1.652944 0.774316 0.813147 9 1 0 -2.273412 0.877665 3.197197 10 7 0 -0.783073 0.001489 5.256365 11 6 0 -1.035478 1.107180 5.831944 12 6 0 -1.407100 1.185086 7.254827 13 6 0 -1.667103 2.432250 7.839857 14 6 0 -2.019964 2.514613 9.193458 15 6 0 -2.101426 1.373030 9.971445 16 6 0 -1.849699 0.126356 9.394051 17 6 0 -1.509415 0.038653 8.055682 18 1 0 -1.306066 -0.918591 7.592183 19 1 0 -1.913017 -0.769513 9.999838 20 1 0 -2.352017 1.457936 11.022244 21 8 0 -2.209385 3.794074 9.690404 22 6 0 -3.510607 4.059161 10.233197 23 1 0 -4.285778 3.872951 9.484008 24 1 0 -3.701684 3.442641 11.114941 25 1 0 -3.513427 5.109872 10.519875 26 8 0 -1.575443 3.572433 7.105116 27 1 0 -1.727369 4.310584 7.716128 28 1 0 -0.993779 2.057151 5.291743 29 1 0 1.456432 -0.935225 4.254634 30 1 0 2.093104 -1.007918 1.873364 31 1 0 -0.167418 -0.503756 -0.921216 32 1 0 0.953678 0.829626 -0.660615 33 1 0 1.506713 -0.833167 -0.461476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507642 0.000000 3 C 2.532158 1.396769 0.000000 4 C 3.816823 2.432858 1.389119 0.000000 5 C 4.334753 2.827221 2.415961 1.396688 0.000000 6 C 3.812718 2.429122 2.767535 2.405517 1.401493 7 C 2.529451 1.396549 2.389375 2.774077 2.422732 8 H 2.732240 2.150194 3.378360 3.859689 3.399836 9 H 4.679944 3.409711 3.851574 3.386576 2.149397 10 N 5.740205 4.232604 3.692913 2.417911 1.406448 11 C 6.484528 5.004134 4.592976 3.389593 2.308138 12 C 7.944652 6.455264 5.966951 4.680606 3.691858 13 C 8.851691 7.408532 7.019941 5.807402 4.792859 14 C 10.218311 8.759246 8.313090 7.047157 6.073477 15 C 10.743502 9.247070 8.683645 7.342149 6.448398 16 C 10.014976 8.507379 7.862139 6.491963 5.680639 17 C 8.632226 7.124665 6.495766 5.135120 4.298558 18 H 8.165754 6.672317 5.968569 4.611432 3.910838 19 H 10.630948 9.130223 8.417627 7.042050 6.330317 20 H 11.824627 10.326900 9.744818 8.393841 7.523045 21 O 11.118862 9.707161 9.335723 8.132449 7.147819 22 C 12.087108 10.680946 10.412245 9.220023 8.128105 23 H 11.679657 10.295405 10.147654 9.003264 7.811642 24 H 12.737821 11.294973 10.949897 9.697522 8.638221 25 H 12.736327 11.369516 11.136599 9.987894 8.911770 26 O 8.586700 7.236884 7.010456 5.961316 4.932057 27 H 9.482068 8.160040 7.943656 6.905279 5.899236 28 H 6.236356 4.837719 4.621421 3.626830 2.543482 29 H 4.684478 3.413373 2.153111 1.083625 2.144424 30 H 2.733895 2.148628 1.085548 2.137206 3.392059 31 H 1.093229 2.161956 3.340308 4.521530 4.849168 32 H 1.095187 2.160783 3.156878 4.384253 4.831866 33 H 1.091999 2.159360 2.654085 4.035782 4.841986 6 7 8 9 10 6 C 0.000000 7 C 1.389336 0.000000 8 H 2.139419 1.085771 0.000000 9 H 1.084207 2.151338 2.465635 0.000000 10 N 2.457321 3.721048 4.593052 2.688675 0.000000 11 C 3.006728 4.327092 5.067582 2.920111 1.271831 12 C 4.408665 5.762959 6.459444 4.160453 2.405029 13 C 5.319982 6.633503 7.219667 4.933420 3.655754 14 C 6.648522 7.987333 8.566969 6.220851 4.831811 15 C 7.167631 8.541528 9.188799 6.794513 5.084403 16 C 6.522175 7.888100 8.607583 6.256596 4.274778 17 C 5.174451 6.527928 7.281216 4.989239 2.892253 18 H 4.892358 6.185018 6.995826 4.845430 2.564393 19 H 7.230341 8.573693 9.319138 7.008495 4.936775 20 H 8.243249 9.619919 10.255813 7.846926 6.150462 21 O 7.605889 8.893157 9.393309 7.118376 6.006561 22 C 8.448484 9.748170 10.147830 7.820349 6.976604 23 H 7.979555 9.264629 9.576909 7.248817 6.717896 24 H 9.051208 10.391857 10.837170 8.444509 7.394777 25 H 9.181442 10.433853 10.792544 8.548147 7.826554 26 O 5.223334 6.411315 6.886533 4.797996 4.098460 27 H 6.164801 7.326361 7.756409 5.701213 5.050786 28 H 2.878764 4.077049 4.705102 2.723192 2.066735 29 H 3.386870 3.857604 4.943135 4.279776 2.626077 30 H 3.853026 3.377177 4.281739 4.937046 4.553679 31 H 4.111196 2.761223 2.616920 4.827511 6.228709 32 H 4.236184 2.959811 2.994914 5.029825 6.221959 33 H 4.579887 3.421341 3.767240 5.531924 6.215583 11 12 13 14 15 11 C 0.000000 12 C 1.472674 0.000000 13 C 2.487263 1.401884 0.000000 14 C 3.774899 2.429307 1.401261 0.000000 15 C 4.282802 2.810236 2.419556 1.383875 0.000000 16 C 3.783329 2.427567 2.786755 2.402706 1.396762 17 C 2.512245 1.402193 2.408475 2.772287 2.408565 18 H 2.697297 2.132950 3.379323 3.854948 3.397795 19 H 4.654395 3.407564 3.870049 3.383366 2.150998 20 H 5.366145 3.893680 3.397937 2.138055 1.083597 21 O 4.846151 3.658212 2.360754 1.385589 2.439691 22 C 5.849058 4.642815 3.431242 2.385100 3.044603 23 H 5.617073 4.525555 3.411204 2.657708 3.355383 24 H 6.361846 5.026146 3.985798 2.716894 2.855118 25 H 6.643679 5.522779 4.214388 3.274932 4.032185 26 O 2.826659 2.397952 1.359508 2.382805 3.651010 27 H 3.780299 3.175549 1.883370 2.343850 3.722312 28 H 1.093618 2.187471 2.662132 4.060260 4.857418 29 H 3.587330 4.657971 5.826678 6.955479 7.118168 30 H 5.471016 6.783866 7.846843 9.105456 9.425598 31 H 6.996700 8.440183 9.360854 10.716768 11.221087 32 H 6.796109 8.267639 9.038524 10.429981 11.075633 33 H 7.059377 8.491465 9.468272 10.810311 11.257522 16 17 18 19 20 16 C 0.000000 17 C 1.383733 0.000000 18 H 2.152715 1.082820 0.000000 19 H 1.083314 2.143775 2.487452 0.000000 20 H 2.162508 3.394824 4.302001 2.489893 0.000000 21 O 3.697209 4.155173 5.237149 4.583657 2.692894 22 C 4.350831 4.991075 6.050866 5.091448 2.954877 23 H 4.469848 4.944709 5.951182 5.239136 3.455126 24 H 4.170019 5.074667 6.096651 4.710098 2.401926 25 H 5.373165 5.983776 7.055933 6.115465 3.864956 26 O 4.146069 3.659991 4.525383 5.229327 4.518634 27 H 4.509785 4.290944 5.247584 5.572898 4.411143 28 H 4.614054 3.461151 3.774200 5.567870 5.919671 29 H 6.202505 4.918602 4.332540 6.662433 8.126010 30 H 8.566972 7.231494 6.653362 9.063411 10.466209 31 H 10.470523 9.092847 8.599219 11.062873 12.299063 32 H 10.461827 9.092101 8.733349 11.154391 12.157779 33 H 10.455505 9.077393 8.531145 11.006257 12.329426 21 22 23 24 25 21 O 0.000000 22 C 1.434599 0.000000 23 H 2.088115 1.094005 0.000000 24 H 2.092789 1.092740 1.785013 0.000000 25 H 2.029746 1.089122 1.788720 1.780226 0.000000 26 O 2.671091 3.710344 3.618751 4.540533 4.216643 27 H 2.096877 3.094962 3.140442 4.025317 3.419044 28 H 4.882911 5.895798 5.631117 6.569776 6.557522 29 H 8.084063 9.238971 9.134434 9.635127 10.024766 30 H 10.132949 11.267816 11.065031 11.781077 11.984269 31 H 11.629595 12.506721 12.016037 13.150444 13.176007 32 H 11.222145 12.207984 11.816392 12.929190 12.778063 33 H 11.759312 12.786102 12.434354 13.394900 13.457770 26 27 28 29 30 26 O 0.000000 27 H 0.970198 0.000000 28 H 2.433667 3.390245 0.000000 29 H 6.134858 7.045356 4.004178 0.000000 30 H 7.861875 8.776125 5.532523 2.465985 0.000000 31 H 9.111524 10.010746 6.770671 5.441735 3.629575 32 H 8.615452 9.459118 6.382004 5.246631 3.331053 33 H 9.282365 10.187771 6.906948 4.717482 2.413684 31 32 33 31 H 0.000000 32 H 1.761442 0.000000 33 H 1.767084 1.763629 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.481700 -0.800498 -0.075276 2 6 0 5.041480 -0.361700 0.003524 3 6 0 4.549384 0.662131 -0.809232 4 6 0 3.223074 1.070241 -0.745970 5 6 0 2.331073 0.434066 0.120259 6 6 0 2.813686 -0.591928 0.944033 7 6 0 4.148250 -0.973723 0.885521 8 1 0 4.500887 -1.764021 1.541245 9 1 0 2.138066 -1.067305 1.646215 10 7 0 1.003177 0.891372 0.195496 11 6 0 0.057037 0.078286 -0.052016 12 6 0 -1.358747 0.479438 0.006320 13 6 0 -2.360858 -0.456919 -0.284006 14 6 0 -3.710146 -0.082430 -0.231931 15 6 0 -4.069863 1.214431 0.090352 16 6 0 -3.077225 2.151317 0.386764 17 6 0 -1.743655 1.784449 0.345347 18 1 0 -0.960354 2.498360 0.567313 19 1 0 -3.355063 3.167317 0.639977 20 1 0 -5.117136 1.492394 0.102115 21 8 0 -4.622450 -1.064638 -0.582393 22 6 0 -5.579584 -1.407628 0.429696 23 1 0 -5.073940 -1.731467 1.344190 24 1 0 -6.232878 -0.561349 0.655745 25 1 0 -6.174413 -2.224296 0.022979 26 8 0 -2.036629 -1.732919 -0.623068 27 1 0 -2.867579 -2.181999 -0.844730 28 1 0 0.252147 -0.965011 -0.315575 29 1 0 2.864878 1.879932 -1.370740 30 1 0 5.220175 1.161225 -1.501590 31 1 0 6.909162 -0.950280 0.919708 32 1 0 6.578806 -1.748218 -0.615491 33 1 0 7.093999 -0.061624 -0.596443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3343282 0.1499546 0.1399357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.7781474449 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.47D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 5.89D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999911 -0.013342 0.000854 -0.000101 Ang= -1.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.042560462 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0042 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 0.000077225 -0.000013928 -0.000616756 2 6 -0.000240928 0.000258290 0.000917502 3 6 0.000611522 -0.000350108 0.000121793 4 6 -0.000498945 -0.000505875 -0.000902578 5 6 -0.002364319 -0.001608048 -0.003481664 6 6 0.001116692 0.000389645 0.002048886 7 6 0.000508517 0.000169969 -0.000119813 8 1 0.000160935 -0.000212587 0.000257154 9 1 0.000166393 -0.000211937 -0.000341646 10 7 0.004871868 0.000063030 0.000734919 11 6 -0.004833063 0.001788037 0.004170116 12 6 0.000056965 0.000363578 -0.002092792 13 6 0.000275752 -0.000809302 0.000503012 14 6 0.000239215 0.000278613 0.000904061 15 6 -0.000143144 -0.000273623 -0.000433025 16 6 -0.000034991 -0.000022435 0.000355838 17 6 0.000253484 0.000019958 -0.000863618 18 1 -0.000151465 0.000320806 0.000350454 19 1 -0.000041439 0.000400766 -0.000215568 20 1 0.000098530 -0.000321133 -0.000247751 21 8 -0.001115828 -0.000243247 -0.001277098 22 6 0.000814139 -0.000357239 0.000372837 23 1 0.000177321 0.000197973 0.000364799 24 1 -0.000057608 0.000515008 -0.000268361 25 1 -0.000066318 -0.000448060 -0.000056863 26 8 0.000187740 0.000498594 -0.000261154 27 1 -0.000161682 -0.000238815 -0.000167973 28 1 0.000954952 0.000184109 0.000187333 29 1 -0.000363431 -0.000032332 -0.000139371 30 1 -0.000377661 0.000139757 -0.000060914 31 1 0.000339029 0.000112049 0.000186034 32 1 -0.000058925 -0.000301872 0.000054719 33 1 -0.000400532 0.000250359 0.000017488 ------------------------------------------------------------------- Cartesian Forces: Max 0.004871868 RMS 0.001068841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003020844 RMS 0.000609439 Search for a local minimum. Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.01D-03 DEPred=-7.27D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.4270D+00 6.4434D-01 Trust test= 1.39D+00 RLast= 2.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00952 0.01490 0.01911 0.02171 Eigenvalues --- 0.02337 0.02632 0.02660 0.02752 0.02762 Eigenvalues --- 0.02777 0.02810 0.02823 0.02832 0.02839 Eigenvalues --- 0.02842 0.02844 0.02850 0.02852 0.02853 Eigenvalues --- 0.02869 0.02876 0.02890 0.02970 0.03340 Eigenvalues --- 0.04636 0.07062 0.07111 0.10219 0.10668 Eigenvalues --- 0.15749 0.15925 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16028 0.16137 Eigenvalues --- 0.21844 0.22027 0.22103 0.22979 0.23449 Eigenvalues --- 0.23856 0.24312 0.24903 0.24922 0.24994 Eigenvalues --- 0.24999 0.25006 0.25168 0.28919 0.31238 Eigenvalues --- 0.31904 0.31972 0.32106 0.32146 0.32176 Eigenvalues --- 0.32648 0.32966 0.33203 0.33230 0.33239 Eigenvalues --- 0.33256 0.33280 0.33357 0.35220 0.43216 Eigenvalues --- 0.49848 0.49982 0.50295 0.50373 0.50515 Eigenvalues --- 0.52062 0.53201 0.54695 0.55081 0.55839 Eigenvalues --- 0.56045 0.56224 0.56328 0.56768 0.57103 Eigenvalues --- 0.59467 0.67640 0.82756 RFO step: Lambda=-5.65336637D-04 EMin= 6.20865156D-03 Quartic linear search produced a step of 0.60160. Iteration 1 RMS(Cart)= 0.10369053 RMS(Int)= 0.00359712 Iteration 2 RMS(Cart)= 0.00584352 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00002194 RMS(Int)= 0.00001100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84903 0.00033 -0.00047 0.00062 0.00014 2.84917 R2 2.06590 -0.00040 0.00125 -0.00071 0.00054 2.06644 R3 2.06960 -0.00031 0.00116 -0.00057 0.00059 2.07020 R4 2.06358 -0.00047 0.00112 -0.00078 0.00034 2.06392 R5 2.63951 -0.00044 -0.00065 0.00011 -0.00055 2.63896 R6 2.63910 -0.00054 -0.00121 -0.00072 -0.00193 2.63717 R7 2.62505 -0.00040 -0.00134 -0.00052 -0.00187 2.62319 R8 2.05139 -0.00037 0.00127 -0.00089 0.00038 2.05177 R9 2.63936 0.00004 -0.00385 -0.00039 -0.00424 2.63512 R10 2.04775 -0.00031 0.00050 -0.00037 0.00013 2.04788 R11 2.64844 -0.00215 -0.00412 -0.00302 -0.00714 2.64129 R12 2.65780 0.00166 0.01746 0.00614 0.02359 2.68140 R13 2.62546 -0.00018 -0.00053 -0.00001 -0.00053 2.62493 R14 2.04885 -0.00032 0.00140 -0.00080 0.00060 2.04945 R15 2.05181 -0.00035 0.00078 -0.00045 0.00034 2.05215 R16 2.40341 0.00292 0.00117 0.00264 0.00382 2.40723 R17 2.78295 -0.00302 0.00965 -0.00241 0.00724 2.79019 R18 2.06664 0.00010 -0.00089 -0.00055 -0.00144 2.06520 R19 2.64918 -0.00082 -0.00351 -0.00148 -0.00499 2.64418 R20 2.64976 -0.00066 -0.00192 -0.00072 -0.00263 2.64713 R21 2.64800 -0.00027 0.00038 0.00018 0.00055 2.64855 R22 2.56910 0.00045 -0.00026 0.00095 0.00069 2.56979 R23 2.61515 -0.00004 -0.00217 -0.00010 -0.00228 2.61287 R24 2.61838 -0.00059 0.00064 -0.00072 -0.00007 2.61831 R25 2.63950 -0.00053 -0.00038 -0.00026 -0.00064 2.63886 R26 2.04770 -0.00029 0.00076 -0.00058 0.00018 2.04788 R27 2.61488 -0.00019 -0.00231 -0.00015 -0.00247 2.61241 R28 2.04717 -0.00045 0.00136 -0.00069 0.00067 2.04784 R29 2.04623 -0.00046 0.00142 -0.00101 0.00042 2.04665 R30 2.71100 -0.00065 0.00124 -0.00144 -0.00020 2.71080 R31 2.06737 -0.00041 0.00098 -0.00084 0.00015 2.06752 R32 2.06498 -0.00050 0.00082 -0.00100 -0.00018 2.06480 R33 2.05814 -0.00045 0.00085 -0.00038 0.00048 2.05862 R34 1.83341 -0.00026 0.00010 -0.00014 -0.00003 1.83338 A1 1.94532 0.00004 0.00029 0.00010 0.00040 1.94571 A2 1.94158 0.00007 -0.00177 0.00026 -0.00152 1.94006 A3 1.94298 0.00003 0.00098 -0.00013 0.00085 1.94384 A4 1.87099 -0.00005 -0.00006 -0.00010 -0.00016 1.87083 A5 1.88371 -0.00008 0.00049 -0.00023 0.00026 1.88396 A6 1.87589 -0.00004 0.00009 0.00008 0.00017 1.87607 A7 2.11704 0.00019 -0.00187 0.00033 -0.00154 2.11550 A8 2.11350 -0.00019 0.00004 -0.00107 -0.00102 2.11248 A9 2.05261 0.00000 0.00182 0.00076 0.00258 2.05518 A10 2.12378 -0.00061 -0.00115 -0.00172 -0.00289 2.12089 A11 2.08337 0.00014 -0.00069 0.00013 -0.00055 2.08282 A12 2.07597 0.00047 0.00181 0.00160 0.00341 2.07938 A13 2.09926 0.00036 -0.00192 0.00055 -0.00138 2.09787 A14 2.10467 -0.00004 0.00154 0.00091 0.00245 2.10712 A15 2.07924 -0.00031 0.00036 -0.00145 -0.00109 2.07815 A16 2.06925 0.00008 0.00424 0.00100 0.00523 2.07448 A17 2.08066 0.00053 -0.01416 -0.00221 -0.01637 2.06429 A18 2.13142 -0.00060 0.00995 0.00150 0.01145 2.14287 A19 2.10273 -0.00011 -0.00169 -0.00079 -0.00248 2.10025 A20 2.07953 0.00031 0.00116 0.00249 0.00366 2.08319 A21 2.10060 -0.00020 0.00046 -0.00169 -0.00123 2.09937 A22 2.11829 0.00028 -0.00148 0.00017 -0.00131 2.11698 A23 2.08594 -0.00011 -0.00033 -0.00019 -0.00052 2.08543 A24 2.07895 -0.00017 0.00181 0.00001 0.00182 2.08077 A25 2.07612 0.00248 -0.02280 0.00424 -0.01856 2.05756 A26 2.13333 -0.00030 -0.00159 -0.00101 -0.00262 2.13071 A27 2.12241 0.00015 0.00390 0.00055 0.00443 2.12685 A28 2.02743 0.00015 -0.00225 0.00038 -0.00188 2.02555 A29 2.09102 0.00022 -0.00110 0.00019 -0.00092 2.09010 A30 2.12586 -0.00047 -0.00094 -0.00073 -0.00167 2.12419 A31 2.06631 0.00025 0.00205 0.00054 0.00258 2.06889 A32 2.09684 0.00007 -0.00115 0.00055 -0.00061 2.09623 A33 2.10374 -0.00026 0.00215 -0.00073 0.00142 2.10516 A34 2.08260 0.00019 -0.00099 0.00017 -0.00081 2.08178 A35 2.10528 -0.00024 -0.00005 -0.00085 -0.00091 2.10436 A36 2.02101 -0.00068 -0.00245 -0.00366 -0.00610 2.01490 A37 2.15563 0.00092 0.00257 0.00450 0.00708 2.16270 A38 2.08665 0.00005 0.00006 0.00004 0.00009 2.08673 A39 2.08764 0.00028 0.00196 0.00204 0.00401 2.09165 A40 2.10887 -0.00033 -0.00202 -0.00208 -0.00409 2.10478 A41 2.09523 -0.00000 0.00015 0.00047 0.00061 2.09584 A42 2.09026 -0.00006 -0.00052 -0.00082 -0.00134 2.08892 A43 2.09766 0.00006 0.00036 0.00036 0.00072 2.09838 A44 2.11594 -0.00013 -0.00096 -0.00076 -0.00172 2.11422 A45 2.05398 0.00025 0.00101 0.00094 0.00195 2.05593 A46 2.11324 -0.00013 -0.00006 -0.00018 -0.00024 2.11300 A47 2.01565 0.00108 0.00192 0.00569 0.00761 2.02326 A48 1.93064 0.00023 -0.00184 -0.00047 -0.00231 1.92833 A49 1.93869 0.00033 0.00051 0.00112 0.00163 1.94032 A50 1.85480 -0.00005 -0.00146 0.00070 -0.00075 1.85405 A51 1.90991 -0.00008 0.00149 0.00043 0.00192 1.91183 A52 1.92051 -0.00017 0.00118 -0.00033 0.00084 1.92135 A53 1.90864 -0.00028 0.00008 -0.00148 -0.00140 1.90724 A54 1.86206 -0.00009 -0.00007 0.00087 0.00080 1.86286 D1 2.38398 -0.00003 0.00247 0.00079 0.00327 2.38725 D2 -0.76722 0.00002 0.00164 0.00377 0.00540 -0.76181 D3 -1.81206 -0.00001 0.00139 0.00091 0.00231 -1.80975 D4 1.31993 0.00004 0.00056 0.00389 0.00444 1.32437 D5 0.27973 0.00001 0.00098 0.00110 0.00208 0.28180 D6 -2.87147 0.00007 0.00014 0.00408 0.00422 -2.86725 D7 3.13837 -0.00003 0.00161 -0.00091 0.00071 3.13908 D8 -0.01498 0.00001 -0.00184 0.00001 -0.00182 -0.01680 D9 0.00606 -0.00009 0.00243 -0.00378 -0.00134 0.00472 D10 3.13589 -0.00005 -0.00103 -0.00286 -0.00387 3.13202 D11 -3.11903 -0.00004 0.00305 -0.00113 0.00193 -3.11711 D12 0.02361 0.00004 0.00456 0.00181 0.00636 0.02996 D13 0.01330 0.00001 0.00222 0.00175 0.00397 0.01727 D14 -3.12725 0.00009 0.00374 0.00468 0.00840 -3.11884 D15 -0.02859 0.00006 -0.00711 0.00171 -0.00538 -0.03397 D16 3.12010 0.00003 -0.00324 0.00044 -0.00279 3.11731 D17 3.12472 0.00003 -0.00366 0.00081 -0.00283 3.12189 D18 -0.00978 -0.00000 0.00022 -0.00047 -0.00024 -0.01002 D19 0.03110 0.00004 0.00703 0.00247 0.00952 0.04062 D20 3.10873 0.00027 0.00794 0.00752 0.01542 3.12414 D21 -3.11748 0.00008 0.00321 0.00373 0.00698 -3.11050 D22 -0.03986 0.00031 0.00413 0.00878 0.01288 -0.02697 D23 -0.01213 -0.00011 -0.00247 -0.00444 -0.00690 -0.01904 D24 3.10240 -0.00003 -0.00556 -0.00391 -0.00947 3.09293 D25 -3.08780 -0.00039 -0.00246 -0.00950 -0.01200 -3.09981 D26 0.02673 -0.00031 -0.00555 -0.00897 -0.01457 0.01217 D27 2.13646 0.00225 0.07151 0.08289 0.15442 2.29088 D28 -1.07147 0.00251 0.07220 0.08810 0.16027 -0.91120 D29 -0.01024 0.00009 -0.00219 0.00235 0.00013 -0.01010 D30 3.13031 0.00000 -0.00370 -0.00057 -0.00429 3.12603 D31 -3.12444 0.00000 0.00092 0.00175 0.00265 -3.12180 D32 0.01611 -0.00008 -0.00058 -0.00117 -0.00177 0.01433 D33 3.14084 -0.00105 0.01150 -0.02883 -0.01733 3.12351 D34 0.00578 -0.00133 0.00500 -0.01413 -0.00913 -0.00336 D35 3.13504 -0.00005 -0.00266 0.00976 0.00710 -3.14104 D36 -0.00507 -0.00005 0.00113 0.00974 0.01086 0.00579 D37 -0.01275 0.00021 0.00357 -0.00420 -0.00062 -0.01337 D38 3.13033 0.00021 0.00736 -0.00422 0.00313 3.13346 D39 -3.14048 0.00005 0.00623 0.00292 0.00915 -3.13133 D40 -0.00322 0.00007 0.00846 0.00170 0.01017 0.00694 D41 -0.00032 0.00005 0.00257 0.00295 0.00551 0.00519 D42 3.13694 0.00007 0.00481 0.00172 0.00653 -3.13972 D43 3.13298 -0.00005 -0.00156 -0.00213 -0.00368 3.12930 D44 -0.00136 -0.00004 -0.00128 -0.00156 -0.00284 -0.00421 D45 -0.00715 -0.00005 0.00217 -0.00215 0.00003 -0.00712 D46 -3.14149 -0.00004 0.00245 -0.00158 0.00087 -3.14062 D47 0.01286 -0.00000 -0.00616 -0.00167 -0.00783 0.00503 D48 3.10215 -0.00002 -0.00448 -0.00193 -0.00642 3.09573 D49 -3.12446 -0.00002 -0.00839 -0.00046 -0.00884 -3.13329 D50 -0.03517 -0.00004 -0.00671 -0.00071 -0.00742 -0.04259 D51 -3.06821 -0.00019 -0.00191 -0.00686 -0.00877 -3.07698 D52 0.06909 -0.00017 0.00031 -0.00807 -0.00777 0.06132 D53 -0.01782 -0.00005 0.00494 -0.00048 0.00446 -0.01336 D54 3.11551 -0.00002 0.00432 0.00069 0.00501 3.12052 D55 -3.10293 0.00003 0.00330 0.00006 0.00336 -3.09957 D56 0.03040 0.00005 0.00268 0.00123 0.00391 0.03431 D57 2.11029 0.00083 0.04297 0.04741 0.09038 2.20066 D58 -1.08529 0.00077 0.04460 0.04696 0.09156 -0.99373 D59 0.01031 0.00005 -0.00019 0.00131 0.00112 0.01143 D60 -3.14105 0.00005 -0.00144 0.00170 0.00026 -3.14079 D61 -3.12292 0.00002 0.00042 0.00011 0.00053 -3.12239 D62 0.00891 0.00003 -0.00083 0.00050 -0.00033 0.00857 D63 0.00222 -0.00000 -0.00340 0.00003 -0.00337 -0.00115 D64 3.13632 -0.00001 -0.00368 -0.00055 -0.00424 3.13209 D65 -3.12956 -0.00000 -0.00214 -0.00036 -0.00250 -3.13206 D66 0.00454 -0.00001 -0.00242 -0.00094 -0.00336 0.00118 D67 -0.99864 -0.00009 -0.00520 0.00338 -0.00182 -1.00046 D68 1.12595 0.00019 -0.00423 0.00436 0.00014 1.12609 D69 -3.08287 0.00002 -0.00473 0.00362 -0.00111 -3.08398 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.402249 0.001800 NO RMS Displacement 0.105537 0.001200 NO Predicted change in Energy=-5.570056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661993 -0.155086 -0.299012 2 6 0 0.280817 -0.116484 1.159216 3 6 0 1.089938 -0.703381 2.134424 4 6 0 0.746692 -0.669076 3.479011 5 6 0 -0.407684 -0.004434 3.891499 6 6 0 -1.231648 0.579518 2.925226 7 6 0 -0.889828 0.515729 1.580400 8 1 0 -1.550574 0.962921 0.843703 9 1 0 -2.154564 1.058895 3.232820 10 7 0 -0.731072 -0.013311 5.273061 11 6 0 -1.025986 1.097149 5.823150 12 6 0 -1.398604 1.191566 7.248742 13 6 0 -1.714247 2.436993 7.802962 14 6 0 -2.056972 2.536837 9.158293 15 6 0 -2.081545 1.412124 9.962156 16 6 0 -1.777197 0.165278 9.411928 17 6 0 -1.440672 0.061274 8.075125 18 1 0 -1.193286 -0.896405 7.633957 19 1 0 -1.796569 -0.717656 10.039936 20 1 0 -2.329125 1.505676 11.013033 21 8 0 -2.296042 3.821565 9.618804 22 6 0 -3.555570 4.028936 10.273297 23 1 0 -4.381480 3.757078 9.609233 24 1 0 -3.621532 3.446946 11.195690 25 1 0 -3.602653 5.090417 10.513664 26 8 0 -1.689011 3.561564 7.038786 27 1 0 -1.879339 4.306069 7.631018 28 1 0 -1.030916 2.035262 5.262563 29 1 0 1.372669 -1.148086 4.222714 30 1 0 2.002211 -1.209942 1.834412 31 1 0 -0.198417 -0.389884 -0.931736 32 1 0 1.053600 0.812641 -0.631080 33 1 0 1.433755 -0.904184 -0.488997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507718 0.000000 3 C 2.530884 1.396479 0.000000 4 C 3.813767 2.429783 1.388132 0.000000 5 C 4.327503 2.819922 2.412201 1.394446 0.000000 6 C 3.810673 2.427089 2.767844 2.404058 1.397712 7 C 2.527910 1.395529 2.390115 2.772488 2.417481 8 H 2.729686 2.149106 3.378583 3.858198 3.395738 9 H 4.677668 3.407702 3.852128 3.385821 2.148515 10 N 5.745322 4.237722 3.693686 2.415043 1.418934 11 C 6.472884 4.993287 4.617981 3.428837 2.308042 12 C 7.939025 6.450874 5.994991 4.719656 3.699110 13 C 8.832178 7.391880 7.061001 5.865189 4.792412 14 C 10.201952 8.745890 8.350856 7.098778 6.075963 15 C 10.736606 9.241706 8.706724 7.373024 6.454558 16 C 10.017716 8.510115 7.870012 6.501205 5.690299 17 C 8.636792 7.129159 6.502354 5.142201 4.309768 18 H 8.180685 6.686069 5.957788 4.591162 3.926675 19 H 10.642126 9.140247 8.416011 7.036780 6.343576 20 H 11.818091 10.321866 9.767274 8.423283 7.529184 21 O 11.087236 9.680551 9.378483 8.192749 7.141861 22 C 12.127142 10.722352 10.498420 9.313597 8.179523 23 H 11.786219 10.399244 10.281288 9.136115 7.914070 24 H 12.784811 11.342714 11.024051 9.775999 8.694368 25 H 12.752116 11.388540 11.216068 10.078437 8.945300 26 O 8.554764 7.209549 7.068598 6.041768 4.925805 27 H 9.446991 8.130773 8.007730 6.991942 5.893233 28 H 6.212461 4.815403 4.667273 3.695184 2.535466 29 H 4.683707 3.411943 2.153753 1.083693 2.141798 30 H 2.731374 2.148193 1.085750 2.138591 3.390052 31 H 1.093515 2.162521 3.340580 4.519499 4.843136 32 H 1.095500 2.160006 3.153990 4.379786 4.822518 33 H 1.092181 2.160173 2.653464 4.033909 4.836238 6 7 8 9 10 6 C 0.000000 7 C 1.389053 0.000000 8 H 2.140432 1.085949 0.000000 9 H 1.084523 2.150600 2.466149 0.000000 10 N 2.472722 3.733743 4.609103 2.708975 0.000000 11 C 2.950966 4.284568 5.008803 2.825768 1.273850 12 C 4.369813 5.731118 6.410920 4.088607 2.408452 13 C 5.241700 6.564389 7.115544 4.793666 3.656641 14 C 6.585087 7.929160 8.477385 6.107788 4.832835 15 C 7.136801 8.513375 9.144938 6.738996 5.083625 16 C 6.522769 7.889428 8.608256 6.254785 4.272761 17 C 5.180128 6.533867 7.288244 4.995279 2.891480 18 H 4.934771 6.223485 7.049276 4.910933 2.562679 19 H 7.254026 8.596928 9.351767 7.044227 4.935026 20 H 8.214307 9.593026 10.213521 7.794986 6.148851 21 O 7.513174 8.804654 9.259048 6.959393 6.003406 22 C 8.443532 9.747577 10.116209 7.768673 7.022813 23 H 8.043275 9.335959 9.625791 7.273100 6.807620 24 H 9.073822 10.416719 10.845408 8.441687 7.443498 25 H 9.140802 10.396653 10.712395 8.447534 7.858622 26 O 5.101289 6.301570 6.719462 4.578807 4.100629 27 H 6.037479 7.208036 7.573135 5.473941 5.053268 28 H 2.760909 3.985876 4.576710 2.517088 2.070427 29 H 3.383867 3.856034 4.941600 4.276918 2.610875 30 H 3.853555 3.377330 4.280785 4.937808 4.552699 31 H 4.108950 2.758443 2.609711 4.823795 6.238994 32 H 4.233676 2.959005 2.996546 5.028188 6.223032 33 H 4.578501 3.420175 3.764092 5.530067 6.219441 11 12 13 14 15 11 C 0.000000 12 C 1.476506 0.000000 13 C 2.487678 1.399242 0.000000 14 C 3.776084 2.426847 1.401553 0.000000 15 C 4.283081 2.806718 2.418136 1.382670 0.000000 16 C 3.783124 2.424041 2.784497 2.401437 1.396425 17 C 2.513243 1.400800 2.406857 2.771551 2.407572 18 H 2.698382 2.133113 3.378092 3.854440 3.396884 19 H 4.654954 3.405036 3.868157 3.381838 2.150168 20 H 5.366559 3.890299 3.398527 2.139491 1.083694 21 O 4.841743 3.652326 2.356439 1.385550 2.443216 22 C 5.898981 4.674516 3.468040 2.390688 3.019481 23 H 5.715679 4.588171 3.481288 2.663770 3.303493 24 H 6.412690 5.060291 4.020988 2.725277 2.834372 25 H 6.677299 5.542435 4.237292 3.278251 4.018428 26 O 2.826785 2.396937 1.359875 2.382807 3.649693 27 H 3.780709 3.174487 1.884214 2.343993 3.721559 28 H 1.092858 2.189047 2.661195 4.059690 4.855749 29 H 3.654589 4.723428 5.932961 7.049896 7.171294 30 H 5.513862 6.829916 7.920593 9.173579 9.466388 31 H 6.965962 8.417936 9.305049 10.669049 11.201352 32 H 6.786951 8.261263 9.023999 10.415389 11.063686 33 H 7.063913 8.502178 9.477868 10.821091 11.267174 16 17 18 19 20 16 C 0.000000 17 C 1.382429 0.000000 18 H 2.151582 1.083041 0.000000 19 H 1.083670 2.143333 2.486893 0.000000 20 H 2.159822 3.392190 4.298637 2.484701 0.000000 21 O 3.698707 4.153841 5.235927 4.585995 2.703389 22 C 4.339634 5.004708 6.066753 5.067413 2.901417 23 H 4.440974 4.965965 5.976722 5.185606 3.354345 24 H 4.165660 5.094787 6.119397 4.691499 2.339275 25 H 5.366852 5.992739 7.066810 6.100825 3.836875 26 O 4.144193 3.658920 4.524760 5.227828 4.520073 27 H 4.508683 4.290448 5.247515 5.572032 4.413902 28 H 4.612050 3.460496 3.774195 5.566693 5.918929 29 H 6.210839 4.921231 4.275985 6.638480 8.176440 30 H 8.578689 7.239885 6.629045 9.055590 10.506291 31 H 10.478174 9.103312 8.638138 11.092300 12.280496 32 H 10.454401 9.087571 8.733852 11.150598 12.145307 33 H 10.463378 9.085077 8.537201 11.014909 12.339506 21 22 23 24 25 21 O 0.000000 22 C 1.434494 0.000000 23 H 2.086456 1.094082 0.000000 24 H 2.093760 1.092645 1.786211 0.000000 25 H 2.029284 1.089373 1.789514 1.779470 0.000000 26 O 2.663190 3.763580 3.727574 4.585589 4.251376 27 H 2.087985 3.141367 3.236578 4.059583 3.448864 28 H 4.875271 5.954500 5.751910 6.626171 6.597111 29 H 8.202113 9.364756 9.283612 9.730301 10.161142 30 H 10.217035 11.381983 11.219208 11.872094 12.101175 31 H 11.552066 12.503967 12.075071 13.172450 13.138482 32 H 11.195260 12.267617 11.961346 12.987259 12.813484 33 H 11.764852 12.847412 12.550640 13.454374 13.504044 26 27 28 29 30 26 O 0.000000 27 H 0.970181 0.000000 28 H 2.432624 3.389095 0.000000 29 H 6.283705 7.206934 4.122161 0.000000 30 H 7.967302 8.893449 5.611009 2.470655 0.000000 31 H 9.020257 9.909502 6.704008 5.441648 3.628613 32 H 8.596821 9.437607 6.369853 5.244574 3.327063 33 H 9.293121 10.200881 6.913421 4.718415 2.411402 31 32 33 31 H 0.000000 32 H 1.761819 0.000000 33 H 1.767628 1.764140 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.473440 -0.825913 -0.079612 2 6 0 5.037141 -0.374974 0.003532 3 6 0 4.592929 0.756353 -0.684166 4 6 0 3.271444 1.175561 -0.614527 5 6 0 2.340875 0.442511 0.121108 6 6 0 2.773559 -0.686764 0.821910 7 6 0 4.104320 -1.080788 0.764565 8 1 0 4.423803 -1.952542 1.327825 9 1 0 2.066235 -1.236532 1.433169 10 7 0 1.006037 0.919831 0.182320 11 6 0 0.066225 0.093454 -0.055475 12 6 0 -1.356161 0.484945 0.004731 13 6 0 -2.349334 -0.463072 -0.264990 14 6 0 -3.701403 -0.096445 -0.222014 15 6 0 -4.068732 1.201835 0.080170 16 6 0 -3.082076 2.149561 0.360040 17 6 0 -1.747167 1.792337 0.321085 18 1 0 -0.968591 2.516546 0.526802 19 1 0 -3.367728 3.167493 0.597860 20 1 0 -5.116827 1.477105 0.090931 21 8 0 -4.600101 -1.095334 -0.560116 22 6 0 -5.632386 -1.361387 0.399768 23 1 0 -5.196276 -1.623465 1.368343 24 1 0 -6.293227 -0.499277 0.517786 25 1 0 -6.203959 -2.201582 0.007198 26 8 0 -2.017400 -1.744969 -0.574539 27 1 0 -2.845921 -2.206455 -0.779071 28 1 0 0.266284 -0.951990 -0.303191 29 1 0 2.945480 2.068187 -1.135447 30 1 0 5.299000 1.329905 -1.276918 31 1 0 6.859132 -1.117175 0.901297 32 1 0 6.577691 -1.694223 -0.739377 33 1 0 7.116608 -0.035675 -0.472957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3422650 0.1504179 0.1393060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.9064664462 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.59D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 5.43D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999934 -0.011386 0.001025 0.000802 Ang= -1.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -786.043258971 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0042 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 0.000042498 0.000110522 -0.000825208 2 6 0.000475843 -0.000012945 -0.000172729 3 6 0.000999526 -0.000856539 -0.000205129 4 6 0.000847340 -0.000759725 -0.001507882 5 6 -0.002381788 -0.003307618 0.006654289 6 6 -0.000651169 0.001121439 0.000613529 7 6 -0.000310475 0.000474553 -0.000239208 8 1 0.000227368 -0.000192207 0.000418603 9 1 0.000318082 -0.000358747 -0.000531956 10 7 0.004700714 0.003053623 -0.006945212 11 6 -0.006089366 0.000227129 0.007227945 12 6 0.001898340 -0.000226060 -0.006202181 13 6 -0.000057452 0.000609197 0.001352364 14 6 -0.000058774 0.001664059 0.000595110 15 6 -0.000405505 -0.000621544 0.000806967 16 6 -0.000101758 -0.000667367 0.001031831 17 6 0.000444475 -0.001213522 -0.000626696 18 1 -0.000263340 0.000555643 0.000285715 19 1 -0.000036530 0.000546386 -0.000374698 20 1 0.000165841 -0.000199014 -0.000435540 21 8 -0.001480824 -0.000680102 -0.000888537 22 6 0.001273430 -0.000348833 -0.000054948 23 1 0.000187594 0.000232327 0.000564710 24 1 -0.000155260 0.000600693 -0.000313596 25 1 -0.000037017 -0.000664323 -0.000158245 26 8 0.000459554 0.000524049 -0.000350789 27 1 -0.000203265 -0.000376731 -0.000207140 28 1 0.001230829 0.000352275 0.000117173 29 1 -0.000404323 0.000187419 -0.000189333 30 1 -0.000505780 0.000210432 0.000090608 31 1 0.000486293 0.000116672 0.000326748 32 1 -0.000142253 -0.000491962 0.000050988 33 1 -0.000472849 0.000390818 0.000092445 ------------------------------------------------------------------- Cartesian Forces: Max 0.007227945 RMS 0.001750657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005967486 RMS 0.000891827 Search for a local minimum. Step number 6 out of a maximum of 167 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 4 5 6 DE= -6.99D-04 DEPred=-5.57D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.4270D+00 7.9718D-01 Trust test= 1.25D+00 RLast= 2.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00590 0.00631 0.01496 0.01913 0.02170 Eigenvalues --- 0.02414 0.02632 0.02659 0.02751 0.02762 Eigenvalues --- 0.02777 0.02809 0.02823 0.02832 0.02840 Eigenvalues --- 0.02843 0.02844 0.02851 0.02853 0.02855 Eigenvalues --- 0.02866 0.02872 0.02890 0.02973 0.03354 Eigenvalues --- 0.04479 0.07054 0.07120 0.10213 0.10677 Eigenvalues --- 0.15751 0.15918 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16043 0.16127 Eigenvalues --- 0.21884 0.22032 0.22115 0.22977 0.23454 Eigenvalues --- 0.23985 0.24351 0.24897 0.24923 0.24998 Eigenvalues --- 0.24999 0.25010 0.25293 0.30131 0.31237 Eigenvalues --- 0.31904 0.31973 0.32106 0.32147 0.32176 Eigenvalues --- 0.32709 0.32970 0.33203 0.33230 0.33241 Eigenvalues --- 0.33258 0.33280 0.33357 0.36445 0.43244 Eigenvalues --- 0.49907 0.50274 0.50321 0.50400 0.50601 Eigenvalues --- 0.51994 0.53200 0.54242 0.54932 0.56043 Eigenvalues --- 0.56221 0.56299 0.56695 0.56900 0.57104 Eigenvalues --- 0.63575 0.78508 0.86871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.24850624D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.14585 -1.14585 Iteration 1 RMS(Cart)= 0.11449856 RMS(Int)= 0.00492840 Iteration 2 RMS(Cart)= 0.00812406 RMS(Int)= 0.00002654 Iteration 3 RMS(Cart)= 0.00005103 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84917 0.00032 0.00016 0.00014 0.00031 2.84948 R2 2.06644 -0.00060 0.00062 -0.00045 0.00017 2.06662 R3 2.07020 -0.00050 0.00068 -0.00044 0.00023 2.07043 R4 2.06392 -0.00062 0.00039 -0.00025 0.00014 2.06406 R5 2.63896 0.00024 -0.00063 0.00022 -0.00041 2.63856 R6 2.63717 0.00054 -0.00221 0.00117 -0.00104 2.63613 R7 2.62319 0.00038 -0.00214 0.00064 -0.00150 2.62169 R8 2.05177 -0.00055 0.00044 -0.00038 0.00006 2.05183 R9 2.63512 0.00178 -0.00485 0.00303 -0.00183 2.63330 R10 2.04788 -0.00045 0.00015 -0.00019 -0.00004 2.04784 R11 2.64129 0.00045 -0.00819 0.00441 -0.00378 2.63751 R12 2.68140 -0.00481 0.02704 -0.01256 0.01448 2.69588 R13 2.62493 0.00027 -0.00061 0.00001 -0.00060 2.62433 R14 2.04945 -0.00058 0.00068 -0.00068 0.00000 2.04946 R15 2.05215 -0.00050 0.00039 -0.00029 0.00009 2.05224 R16 2.40723 0.00204 0.00437 -0.00087 0.00351 2.41073 R17 2.79019 -0.00523 0.00830 -0.00841 -0.00011 2.79008 R18 2.06520 0.00024 -0.00164 0.00079 -0.00086 2.06434 R19 2.64418 0.00084 -0.00572 0.00266 -0.00306 2.64112 R20 2.64713 0.00068 -0.00302 0.00187 -0.00115 2.64598 R21 2.64855 0.00013 0.00063 -0.00007 0.00056 2.64911 R22 2.56979 0.00044 0.00079 0.00023 0.00103 2.57082 R23 2.61287 0.00102 -0.00261 0.00156 -0.00105 2.61182 R24 2.61831 -0.00104 -0.00008 -0.00175 -0.00184 2.61648 R25 2.63886 0.00025 -0.00073 0.00042 -0.00031 2.63855 R26 2.04788 -0.00048 0.00021 -0.00042 -0.00021 2.04767 R27 2.61241 0.00077 -0.00282 0.00115 -0.00167 2.61074 R28 2.04784 -0.00066 0.00077 -0.00048 0.00030 2.04814 R29 2.04665 -0.00067 0.00048 -0.00047 0.00001 2.04666 R30 2.71080 -0.00112 -0.00023 -0.00221 -0.00244 2.70836 R31 2.06752 -0.00054 0.00017 -0.00017 0.00000 2.06752 R32 2.06480 -0.00058 -0.00020 0.00005 -0.00015 2.06465 R33 2.05862 -0.00068 0.00054 -0.00055 -0.00001 2.05861 R34 1.83338 -0.00038 -0.00004 -0.00037 -0.00040 1.83297 A1 1.94571 -0.00000 0.00045 -0.00047 -0.00001 1.94570 A2 1.94006 0.00018 -0.00174 0.00056 -0.00118 1.93888 A3 1.94384 -0.00004 0.00098 -0.00028 0.00070 1.94453 A4 1.87083 -0.00006 -0.00018 0.00026 0.00007 1.87090 A5 1.88396 -0.00004 0.00029 -0.00003 0.00027 1.88423 A6 1.87607 -0.00005 0.00020 -0.00003 0.00017 1.87624 A7 2.11550 0.00032 -0.00176 0.00110 -0.00066 2.11484 A8 2.11248 -0.00020 -0.00117 0.00005 -0.00112 2.11135 A9 2.05518 -0.00012 0.00295 -0.00114 0.00180 2.05698 A10 2.12089 -0.00032 -0.00331 0.00048 -0.00284 2.11806 A11 2.08282 0.00010 -0.00063 0.00044 -0.00019 2.08263 A12 2.07938 0.00022 0.00391 -0.00090 0.00301 2.08239 A13 2.09787 0.00066 -0.00159 0.00229 0.00070 2.09857 A14 2.10712 -0.00015 0.00281 -0.00073 0.00209 2.10921 A15 2.07815 -0.00051 -0.00125 -0.00155 -0.00280 2.07535 A16 2.07448 -0.00084 0.00599 -0.00402 0.00195 2.07642 A17 2.06429 0.00178 -0.01876 0.00535 -0.01341 2.05088 A18 2.14287 -0.00093 0.01312 -0.00146 0.01167 2.15454 A19 2.10025 0.00007 -0.00285 0.00127 -0.00159 2.09866 A20 2.08319 0.00034 0.00419 0.00104 0.00522 2.08841 A21 2.09937 -0.00041 -0.00141 -0.00236 -0.00377 2.09560 A22 2.11698 0.00055 -0.00150 0.00121 -0.00031 2.11667 A23 2.08543 -0.00016 -0.00059 -0.00001 -0.00061 2.08481 A24 2.08077 -0.00039 0.00208 -0.00120 0.00088 2.08164 A25 2.05756 0.00597 -0.02127 0.01959 -0.00168 2.05588 A26 2.13071 -0.00023 -0.00300 0.00105 -0.00202 2.12869 A27 2.12685 0.00005 0.00508 -0.00194 0.00307 2.12991 A28 2.02555 0.00019 -0.00216 0.00125 -0.00098 2.02457 A29 2.09010 0.00035 -0.00105 0.00073 -0.00033 2.08977 A30 2.12419 -0.00013 -0.00191 0.00107 -0.00084 2.12334 A31 2.06889 -0.00021 0.00296 -0.00178 0.00117 2.07006 A32 2.09623 0.00029 -0.00070 0.00140 0.00069 2.09693 A33 2.10516 -0.00061 0.00163 -0.00183 -0.00020 2.10496 A34 2.08178 0.00032 -0.00093 0.00044 -0.00049 2.08130 A35 2.10436 -0.00016 -0.00105 -0.00041 -0.00147 2.10289 A36 2.01490 -0.00068 -0.00699 0.00012 -0.00687 2.00804 A37 2.16270 0.00084 0.00811 0.00026 0.00838 2.17108 A38 2.08673 0.00003 0.00010 -0.00009 0.00000 2.08674 A39 2.09165 0.00016 0.00459 -0.00030 0.00429 2.09594 A40 2.10478 -0.00018 -0.00469 0.00039 -0.00429 2.10049 A41 2.09584 0.00009 0.00070 0.00046 0.00116 2.09700 A42 2.08892 -0.00007 -0.00154 -0.00000 -0.00154 2.08737 A43 2.09838 -0.00002 0.00083 -0.00044 0.00039 2.09877 A44 2.11422 -0.00004 -0.00197 0.00043 -0.00155 2.11268 A45 2.05593 0.00006 0.00223 -0.00038 0.00186 2.05779 A46 2.11300 -0.00003 -0.00027 -0.00003 -0.00030 2.11270 A47 2.02326 0.00105 0.00872 0.00088 0.00960 2.03286 A48 1.92833 0.00048 -0.00265 0.00211 -0.00054 1.92779 A49 1.94032 0.00040 0.00186 0.00090 0.00276 1.94308 A50 1.85405 -0.00015 -0.00086 -0.00087 -0.00174 1.85231 A51 1.91183 -0.00020 0.00220 -0.00042 0.00178 1.91361 A52 1.92135 -0.00024 0.00096 -0.00087 0.00009 1.92143 A53 1.90724 -0.00030 -0.00161 -0.00090 -0.00250 1.90474 A54 1.86286 -0.00017 0.00092 -0.00042 0.00050 1.86336 D1 2.38725 -0.00005 0.00374 0.00035 0.00410 2.39134 D2 -0.76181 0.00001 0.00619 0.00154 0.00772 -0.75409 D3 -1.80975 -0.00001 0.00264 0.00074 0.00339 -1.80636 D4 1.32437 0.00006 0.00509 0.00193 0.00702 1.33139 D5 0.28180 0.00002 0.00238 0.00090 0.00329 0.28509 D6 -2.86725 0.00009 0.00483 0.00209 0.00691 -2.86035 D7 3.13908 -0.00006 0.00082 -0.00092 -0.00010 3.13898 D8 -0.01680 0.00001 -0.00208 0.00039 -0.00169 -0.01849 D9 0.00472 -0.00012 -0.00154 -0.00208 -0.00360 0.00112 D10 3.13202 -0.00006 -0.00444 -0.00077 -0.00519 3.12683 D11 -3.11711 -0.00008 0.00221 -0.00170 0.00051 -3.11659 D12 0.02996 0.00000 0.00728 -0.00104 0.00623 0.03619 D13 0.01727 -0.00001 0.00455 -0.00054 0.00401 0.02128 D14 -3.11884 0.00007 0.00963 0.00012 0.00972 -3.10912 D15 -0.03397 0.00014 -0.00616 0.00349 -0.00266 -0.03663 D16 3.11731 0.00007 -0.00320 0.00209 -0.00111 3.11620 D17 3.12189 0.00008 -0.00324 0.00217 -0.00105 3.12084 D18 -0.01002 0.00000 -0.00027 0.00077 0.00050 -0.00952 D19 0.04062 -0.00004 0.01090 -0.00235 0.00858 0.04919 D20 3.12414 0.00009 0.01766 -0.00476 0.01283 3.13698 D21 -3.11050 0.00004 0.00800 -0.00096 0.00708 -3.10342 D22 -0.02697 0.00016 0.01476 -0.00338 0.01134 -0.01563 D23 -0.01904 -0.00008 -0.00791 -0.00021 -0.00811 -0.02715 D24 3.09293 -0.00004 -0.01085 -0.00220 -0.01305 3.07989 D25 -3.09981 -0.00031 -0.01375 0.00209 -0.01173 -3.11154 D26 0.01217 -0.00027 -0.01669 0.00010 -0.01667 -0.00450 D27 2.29088 0.00156 0.17694 -0.00531 0.17165 2.46253 D28 -0.91120 0.00171 0.18365 -0.00790 0.17572 -0.73548 D29 -0.01010 0.00012 0.00015 0.00171 0.00184 -0.00826 D30 3.12603 0.00004 -0.00491 0.00105 -0.00387 3.12216 D31 -3.12180 0.00007 0.00303 0.00366 0.00664 -3.11516 D32 0.01433 -0.00001 -0.00203 0.00300 0.00093 0.01526 D33 3.12351 -0.00039 -0.01985 0.01457 -0.00528 3.11823 D34 -0.00336 -0.00131 -0.01046 -0.01590 -0.02636 -0.02972 D35 -3.14104 -0.00035 0.00814 -0.01342 -0.00528 3.13687 D36 0.00579 -0.00044 0.01244 -0.01677 -0.00433 0.00146 D37 -0.01337 0.00052 -0.00071 0.01535 0.01464 0.00127 D38 3.13346 0.00044 0.00359 0.01201 0.01559 -3.13413 D39 -3.13133 -0.00011 0.01049 -0.00654 0.00395 -3.12738 D40 0.00694 -0.00009 0.01165 -0.00585 0.00580 0.01274 D41 0.00519 -0.00003 0.00632 -0.00330 0.00302 0.00821 D42 -3.13972 -0.00001 0.00748 -0.00261 0.00487 -3.13485 D43 3.12930 0.00005 -0.00422 0.00409 -0.00013 3.12916 D44 -0.00421 0.00001 -0.00326 0.00175 -0.00151 -0.00571 D45 -0.00712 -0.00003 0.00003 0.00078 0.00081 -0.00631 D46 -3.14062 -0.00008 0.00100 -0.00156 -0.00056 -3.14119 D47 0.00503 0.00009 -0.00897 0.00372 -0.00525 -0.00023 D48 3.09573 0.00006 -0.00735 0.00319 -0.00417 3.09156 D49 -3.13329 0.00007 -0.01013 0.00304 -0.00708 -3.14037 D50 -0.04259 0.00004 -0.00851 0.00252 -0.00599 -0.04858 D51 -3.07698 -0.00025 -0.01005 -0.00647 -0.01653 -3.09350 D52 0.06132 -0.00023 -0.00890 -0.00579 -0.01469 0.04664 D53 -0.01336 -0.00009 0.00511 -0.00153 0.00358 -0.00978 D54 3.12052 -0.00006 0.00574 -0.00131 0.00443 3.12496 D55 -3.09957 -0.00000 0.00385 -0.00095 0.00289 -3.09669 D56 0.03431 0.00002 0.00448 -0.00074 0.00374 0.03805 D57 2.20066 0.00091 0.10356 0.02254 0.12610 2.32677 D58 -0.99373 0.00084 0.10491 0.02198 0.12689 -0.86684 D59 0.01143 0.00002 0.00129 -0.00100 0.00028 0.01171 D60 -3.14079 0.00007 0.00030 0.00084 0.00114 -3.13965 D61 -3.12239 -0.00001 0.00060 -0.00122 -0.00062 -3.12301 D62 0.00857 0.00004 -0.00038 0.00063 0.00024 0.00882 D63 -0.00115 0.00004 -0.00387 0.00139 -0.00248 -0.00363 D64 3.13209 0.00008 -0.00485 0.00380 -0.00106 3.13103 D65 -3.13206 -0.00001 -0.00286 -0.00047 -0.00334 -3.13539 D66 0.00118 0.00004 -0.00385 0.00194 -0.00191 -0.00073 D67 -1.00046 0.00001 -0.00208 0.01088 0.00880 -0.99166 D68 1.12609 0.00036 0.00016 0.01241 0.01257 1.13866 D69 -3.08398 0.00012 -0.00128 0.01129 0.01001 -3.07397 Item Value Threshold Converged? Maximum Force 0.005967 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.409995 0.001800 NO RMS Displacement 0.118010 0.001200 NO Predicted change in Energy=-3.941069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676737 -0.182238 -0.307306 2 6 0 0.298564 -0.130549 1.151466 3 6 0 1.037125 -0.821035 2.114434 4 6 0 0.694437 -0.773674 3.457949 5 6 0 -0.379249 0.007241 3.881220 6 6 0 -1.136206 0.689664 2.927635 7 6 0 -0.799676 0.613837 1.582425 8 1 0 -1.410354 1.136354 0.852054 9 1 0 -2.008553 1.254049 3.238562 10 7 0 -0.683974 0.008589 5.274891 11 6 0 -1.038974 1.113255 5.805093 12 6 0 -1.403139 1.213826 7.232387 13 6 0 -1.779934 2.449276 7.766274 14 6 0 -2.110939 2.557941 9.124144 15 6 0 -2.068765 1.448370 9.947138 16 6 0 -1.704517 0.209766 9.415410 17 6 0 -1.375244 0.098399 8.078309 18 1 0 -1.081255 -0.853180 7.652797 19 1 0 -1.673003 -0.661077 10.059863 20 1 0 -2.310980 1.542733 10.999076 21 8 0 -2.408191 3.839974 9.554367 22 6 0 -3.585751 3.987313 10.357932 23 1 0 -4.461871 3.604319 9.826193 24 1 0 -3.481446 3.469781 11.314478 25 1 0 -3.696077 5.055654 10.540146 26 8 0 -1.828628 3.557987 6.979427 27 1 0 -2.066909 4.300320 7.556489 28 1 0 -1.086186 2.042207 5.232236 29 1 0 1.259358 -1.331529 4.195516 30 1 0 1.888437 -1.419087 1.803756 31 1 0 -0.203123 -0.305514 -0.944975 32 1 0 1.175181 0.742526 -0.618366 33 1 0 1.360247 -1.008988 -0.513022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507880 0.000000 3 C 2.530369 1.396263 0.000000 4 C 3.811464 2.426971 1.387339 0.000000 5 C 4.323744 2.816021 2.411159 1.393480 0.000000 6 C 3.809438 2.426126 2.768912 2.402883 1.395712 7 C 2.526778 1.394979 2.390759 2.770406 2.414369 8 H 2.727407 2.148277 3.378629 3.856040 3.393217 9 H 4.674065 3.405271 3.853024 3.386141 2.149924 10 N 5.748814 4.241152 3.693094 2.411064 1.426596 11 C 6.479458 4.999230 4.655387 3.474809 2.315122 12 C 7.944926 6.456062 6.024035 4.753564 3.706011 13 C 8.839841 7.398063 7.111543 5.922126 4.797822 14 C 10.209406 8.751988 8.394273 7.146717 6.082194 15 C 10.740124 9.244516 8.726282 7.394750 6.459619 16 C 10.017746 8.510048 7.866600 6.497190 5.694261 17 C 8.637587 7.129881 6.498668 5.137296 4.314611 18 H 8.179482 6.685312 5.929758 4.555892 3.931657 19 H 10.640900 9.139369 8.396441 7.014465 6.347919 20 H 11.821009 10.324002 9.784379 8.441971 7.533472 21 O 11.088172 9.679893 9.431215 8.250962 7.140802 22 C 12.218889 10.807576 10.604076 9.412585 8.250480 23 H 11.976272 10.576477 10.454374 9.290256 8.059123 24 H 12.872202 11.425308 11.111678 9.857482 8.767333 25 H 12.815000 11.445575 11.310672 10.169326 8.990502 26 O 8.565197 7.217712 7.145385 6.126169 4.930252 27 H 9.458339 8.139556 8.091925 7.082970 5.897993 28 H 6.224353 4.826084 4.735746 3.774639 2.542851 29 H 4.683558 3.410530 2.154273 1.083671 2.139187 30 H 2.730310 2.147908 1.085781 2.139755 3.390084 31 H 1.093606 2.162723 3.341252 4.517802 4.839525 32 H 1.095624 2.159404 3.151505 4.375651 4.816967 33 H 1.092255 2.160867 2.653914 4.033272 4.834039 6 7 8 9 10 6 C 0.000000 7 C 1.388738 0.000000 8 H 2.140730 1.085999 0.000000 9 H 1.084526 2.148033 2.463151 0.000000 10 N 2.485556 3.743530 4.621793 2.729894 0.000000 11 C 2.910094 4.258827 4.966996 2.747179 1.275706 12 C 4.344755 5.713688 6.380808 4.039652 2.408648 13 C 5.188742 6.524549 7.047466 4.688391 3.655827 14 C 6.545021 7.897879 8.422541 6.029154 4.832409 15 C 7.121708 8.501498 9.124221 6.711660 5.081388 16 C 6.530276 7.895421 8.618362 6.271876 4.269178 17 C 5.190008 6.541672 7.300503 5.015951 2.888784 18 H 4.970970 6.251467 7.093423 4.978531 2.560257 19 H 7.278828 8.617138 9.385280 7.092986 4.931794 20 H 8.200975 9.582287 10.195015 7.771769 6.145490 21 O 7.446878 8.749123 9.167087 6.836382 5.997195 22 C 8.490234 9.805717 10.159824 7.787407 7.077277 23 H 8.194227 9.503387 9.794782 7.412113 6.922147 24 H 9.141572 10.491004 10.917720 8.502900 7.502154 25 H 9.141397 10.409595 10.697877 8.403159 7.891042 26 O 5.012359 6.233330 6.601814 4.397110 4.100475 27 H 5.943848 7.133406 7.442525 5.284663 5.053429 28 H 2.672651 3.929816 4.484601 2.333815 2.073450 29 H 3.381046 3.853870 4.939286 4.275538 2.595671 30 H 3.854660 3.377531 4.279958 4.938711 4.550202 31 H 4.105866 2.754783 2.601098 4.815994 6.246328 32 H 4.233134 2.959746 3.000372 5.027297 6.222989 33 H 4.577752 3.419023 3.760606 5.526711 6.222076 11 12 13 14 15 11 C 0.000000 12 C 1.476449 0.000000 13 C 2.486002 1.397621 0.000000 14 C 3.775226 2.426185 1.401851 0.000000 15 C 4.281274 2.804984 2.416900 1.382117 0.000000 16 C 3.780692 2.421684 2.782219 2.400821 1.396263 17 C 2.512075 1.400193 2.405777 2.772070 2.407470 18 H 2.698641 2.133745 3.377461 3.854979 3.396514 19 H 4.653312 3.403338 3.866042 3.380745 2.149209 20 H 5.364691 3.888483 3.399241 2.141503 1.083581 21 O 4.833923 3.646694 2.350750 1.384579 2.447295 22 C 5.956057 4.714345 3.513292 2.395914 2.986005 23 H 5.838738 4.668846 3.573538 2.667331 3.223306 24 H 6.470874 5.106090 4.065258 2.739945 2.819821 25 H 6.709951 5.564034 4.261359 3.279679 4.001538 26 O 2.824771 2.395855 1.360419 2.383192 3.649035 27 H 3.779076 3.173653 1.884868 2.344220 3.721401 28 H 1.092404 2.187985 2.658634 4.057468 4.852669 29 H 3.721564 4.773920 6.023462 7.125887 7.203152 30 H 5.567153 6.872900 7.998300 9.241205 9.497180 31 H 6.948020 8.403434 9.271519 10.640785 11.189051 32 H 6.804465 8.276726 9.052507 10.440825 11.074804 33 H 7.083696 8.518719 9.506159 10.846524 11.278815 16 17 18 19 20 16 C 0.000000 17 C 1.381544 0.000000 18 H 2.150608 1.083048 0.000000 19 H 1.083827 2.142900 2.486169 0.000000 20 H 2.156988 3.390072 4.295371 2.479096 0.000000 21 O 3.700389 4.152724 5.234733 4.588626 2.715502 22 C 4.324031 5.020625 6.084457 5.035372 2.830561 23 H 4.392577 4.987368 6.001792 5.101567 3.201894 24 H 4.170328 5.125924 6.152789 4.680653 2.276616 25 H 5.358542 6.001774 7.077316 6.083134 3.803909 26 O 4.142463 3.658121 4.524421 5.226261 4.522333 27 H 4.507721 4.290319 5.247794 5.571131 4.417608 28 H 4.608592 3.458623 3.773911 5.563998 5.916590 29 H 6.197374 4.905294 4.202390 6.590814 8.203483 30 H 8.573201 7.233561 6.584118 9.023400 10.533822 31 H 10.481283 9.108055 8.659835 11.108260 12.268637 32 H 10.452424 9.085798 8.720660 11.140325 12.155600 33 H 10.461926 9.084062 8.524424 11.004887 12.349801 21 22 23 24 25 21 O 0.000000 22 C 1.433203 0.000000 23 H 2.084952 1.094083 0.000000 24 H 2.094495 1.092565 1.787267 0.000000 25 H 2.026891 1.089371 1.789566 1.777822 0.000000 26 O 2.654379 3.832244 3.878169 4.640286 4.290582 27 H 2.078439 3.202021 3.372213 4.100389 3.482375 28 H 4.864204 6.025281 5.910996 6.690957 6.638246 29 H 8.301365 9.473148 9.423353 9.808539 10.276516 30 H 10.304888 11.505208 11.398268 11.966224 12.224304 31 H 11.501461 12.554929 12.224639 13.239881 13.147276 32 H 11.221375 12.396541 12.208809 13.096368 12.916835 33 H 11.792620 12.946179 12.731026 13.542197 13.583771 26 27 28 29 30 26 O 0.000000 27 H 0.969967 0.000000 28 H 2.429297 3.385711 0.000000 29 H 6.418192 7.353769 4.237743 0.000000 30 H 8.085506 9.024983 5.708189 2.474656 0.000000 31 H 8.964656 9.846943 6.667049 5.442077 3.629076 32 H 8.641536 9.486690 6.405662 5.242351 3.323850 33 H 9.336111 10.249446 6.950023 4.720650 2.411353 31 32 33 31 H 0.000000 32 H 1.762039 0.000000 33 H 1.767932 1.764411 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.485143 -0.820335 -0.076422 2 6 0 5.046864 -0.374557 0.003196 3 6 0 4.634461 0.838557 -0.551626 4 6 0 3.311613 1.251001 -0.483270 5 6 0 2.351267 0.433238 0.109002 6 6 0 2.752262 -0.774570 0.682077 7 6 0 4.083976 -1.165083 0.630795 8 1 0 4.381711 -2.099280 1.097727 9 1 0 2.024246 -1.392359 1.196398 10 7 0 1.010043 0.917356 0.152880 11 6 0 0.068680 0.080600 -0.049854 12 6 0 -1.352988 0.475520 0.003039 13 6 0 -2.346719 -0.478686 -0.232193 14 6 0 -3.698727 -0.109517 -0.200957 15 6 0 -4.062802 1.197567 0.062155 16 6 0 -3.073816 2.151622 0.309613 17 6 0 -1.740055 1.792848 0.277565 18 1 0 -0.960703 2.523019 0.457710 19 1 0 -3.358728 3.176398 0.517793 20 1 0 -5.109154 1.479063 0.069490 21 8 0 -4.590447 -1.122845 -0.509274 22 6 0 -5.717546 -1.269636 0.363750 23 1 0 -5.385148 -1.422557 1.394839 24 1 0 -6.374163 -0.397752 0.315048 25 1 0 -6.260814 -2.145863 0.011876 26 8 0 -2.016717 -1.772029 -0.495064 27 1 0 -2.846860 -2.242923 -0.668147 28 1 0 0.265857 -0.969223 -0.278633 29 1 0 3.004907 2.204860 -0.896099 30 1 0 5.366741 1.479099 -1.033697 31 1 0 6.827012 -1.241503 0.873166 32 1 0 6.616110 -1.594920 -0.840135 33 1 0 7.146323 0.010031 -0.334016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3662292 0.1501510 0.1381953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.5689735408 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.66D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 4.77D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.006343 0.000685 0.001161 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.043786514 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0041 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 0.000045786 0.000162766 -0.000792446 2 6 0.001124886 -0.000498165 -0.001042198 3 6 0.000941573 -0.001068304 -0.000654473 4 6 0.001712387 -0.000717200 -0.001390238 5 6 -0.002308672 -0.003758739 0.013229692 6 6 -0.001725018 0.001502726 -0.000990985 7 6 -0.000972711 0.000798824 0.000005336 8 1 0.000273857 -0.000135969 0.000487316 9 1 0.000432793 -0.000413400 -0.000620391 10 7 0.002718715 0.004121373 -0.011629943 11 6 -0.003430604 -0.000591733 0.008008690 12 6 0.002165479 -0.000563566 -0.007778601 13 6 -0.000371410 0.001464146 0.001411080 14 6 -0.000001152 0.002368488 0.000635660 15 6 -0.000673923 -0.000698880 0.001641444 16 6 0.000016640 -0.001147754 0.001125721 17 6 0.000501576 -0.002047577 -0.000099288 18 1 -0.000308860 0.000688531 0.000180691 19 1 -0.000030471 0.000590825 -0.000451108 20 1 0.000144153 -0.000122338 -0.000595123 21 8 -0.001760689 -0.001159699 -0.000707212 22 6 0.001412522 -0.000059837 -0.000288555 23 1 0.000322068 0.000200635 0.000608786 24 1 -0.000175021 0.000596960 -0.000322449 25 1 -0.000065627 -0.000724246 -0.000178907 26 8 0.000556162 0.000552552 -0.000202897 27 1 -0.000183553 -0.000302310 -0.000310094 28 1 0.000625143 0.000317525 0.000159708 29 1 -0.000312566 0.000365700 -0.000194457 30 1 -0.000531456 0.000253446 0.000207487 31 1 0.000551480 0.000081993 0.000373450 32 1 -0.000229772 -0.000548500 0.000023396 33 1 -0.000463716 0.000491727 0.000150908 ------------------------------------------------------------------- Cartesian Forces: Max 0.013229692 RMS 0.002357649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008898012 RMS 0.001186344 Search for a local minimum. Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -5.28D-04 DEPred=-3.94D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 1.4270D+00 9.3527D-01 Trust test= 1.34D+00 RLast= 3.12D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00624 0.01514 0.01914 0.02170 Eigenvalues --- 0.02631 0.02654 0.02750 0.02756 0.02772 Eigenvalues --- 0.02799 0.02814 0.02828 0.02832 0.02841 Eigenvalues --- 0.02843 0.02844 0.02851 0.02854 0.02863 Eigenvalues --- 0.02870 0.02890 0.02965 0.02996 0.03375 Eigenvalues --- 0.04394 0.07050 0.07128 0.10193 0.10687 Eigenvalues --- 0.15746 0.15906 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16016 0.16043 0.16135 Eigenvalues --- 0.21882 0.22023 0.22114 0.22974 0.23444 Eigenvalues --- 0.23974 0.24390 0.24895 0.24931 0.24999 Eigenvalues --- 0.25000 0.25016 0.25508 0.29979 0.31243 Eigenvalues --- 0.31904 0.31970 0.32106 0.32147 0.32176 Eigenvalues --- 0.32680 0.32972 0.33203 0.33230 0.33242 Eigenvalues --- 0.33259 0.33280 0.33358 0.35867 0.43145 Eigenvalues --- 0.49900 0.50272 0.50330 0.50405 0.50500 Eigenvalues --- 0.51942 0.53199 0.53730 0.54935 0.56043 Eigenvalues --- 0.56230 0.56289 0.56668 0.57010 0.57247 Eigenvalues --- 0.63004 0.80906 0.95924 RFO step: Lambda=-4.61732068D-04 EMin= 4.25903197D-03 Quartic linear search produced a step of 0.37635. Iteration 1 RMS(Cart)= 0.07648784 RMS(Int)= 0.00292366 Iteration 2 RMS(Cart)= 0.00439130 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84948 0.00021 0.00012 0.00022 0.00033 2.84981 R2 2.06662 -0.00067 0.00006 -0.00070 -0.00064 2.06598 R3 2.07043 -0.00057 0.00009 -0.00057 -0.00048 2.06995 R4 2.06406 -0.00069 0.00005 -0.00076 -0.00071 2.06336 R5 2.63856 0.00049 -0.00015 -0.00042 -0.00057 2.63798 R6 2.63613 0.00140 -0.00039 0.00081 0.00042 2.63655 R7 2.62169 0.00101 -0.00056 0.00030 -0.00026 2.62143 R8 2.05183 -0.00062 0.00002 -0.00063 -0.00061 2.05122 R9 2.63330 0.00263 -0.00069 0.00157 0.00088 2.63418 R10 2.04784 -0.00048 -0.00002 -0.00047 -0.00049 2.04735 R11 2.63751 0.00239 -0.00142 0.00168 0.00026 2.63777 R12 2.69588 -0.00890 0.00545 -0.00476 0.00069 2.69657 R13 2.62433 0.00039 -0.00022 -0.00048 -0.00071 2.62363 R14 2.04946 -0.00074 0.00000 -0.00095 -0.00095 2.04851 R15 2.05224 -0.00055 0.00004 -0.00055 -0.00052 2.05172 R16 2.41073 0.00098 0.00132 0.00099 0.00231 2.41305 R17 2.79008 -0.00556 -0.00004 -0.00605 -0.00609 2.78399 R18 2.06434 0.00016 -0.00032 -0.00005 -0.00037 2.06397 R19 2.64112 0.00182 -0.00115 0.00067 -0.00048 2.64064 R20 2.64598 0.00161 -0.00043 0.00102 0.00059 2.64657 R21 2.64911 0.00047 0.00021 0.00023 0.00044 2.64955 R22 2.57082 0.00049 0.00039 0.00085 0.00124 2.57206 R23 2.61182 0.00165 -0.00039 0.00097 0.00057 2.61240 R24 2.61648 -0.00128 -0.00069 -0.00214 -0.00283 2.61365 R25 2.63855 0.00091 -0.00012 0.00044 0.00033 2.63888 R26 2.04767 -0.00062 -0.00008 -0.00089 -0.00097 2.04670 R27 2.61074 0.00114 -0.00063 -0.00003 -0.00066 2.61008 R28 2.04814 -0.00074 0.00011 -0.00075 -0.00064 2.04749 R29 2.04666 -0.00076 0.00000 -0.00085 -0.00085 2.04582 R30 2.70836 -0.00133 -0.00092 -0.00257 -0.00349 2.70487 R31 2.06752 -0.00062 0.00000 -0.00072 -0.00072 2.06680 R32 2.06465 -0.00058 -0.00006 -0.00056 -0.00062 2.06403 R33 2.05861 -0.00073 -0.00000 -0.00080 -0.00080 2.05781 R34 1.83297 -0.00037 -0.00015 -0.00044 -0.00059 1.83238 A1 1.94570 -0.00001 -0.00001 -0.00007 -0.00008 1.94563 A2 1.93888 0.00025 -0.00044 0.00038 -0.00006 1.93882 A3 1.94453 -0.00010 0.00026 -0.00012 0.00015 1.94468 A4 1.87090 -0.00009 0.00003 -0.00006 -0.00003 1.87087 A5 1.88423 -0.00001 0.00010 -0.00012 -0.00002 1.88421 A6 1.87624 -0.00006 0.00006 -0.00002 0.00004 1.87628 A7 2.11484 0.00040 -0.00025 0.00093 0.00068 2.11552 A8 2.11135 -0.00012 -0.00042 -0.00014 -0.00057 2.11079 A9 2.05698 -0.00028 0.00068 -0.00079 -0.00011 2.05687 A10 2.11806 -0.00002 -0.00107 -0.00072 -0.00179 2.11627 A11 2.08263 0.00006 -0.00007 0.00031 0.00024 2.08287 A12 2.08239 -0.00004 0.00113 0.00042 0.00156 2.08395 A13 2.09857 0.00086 0.00026 0.00263 0.00289 2.10146 A14 2.10921 -0.00025 0.00079 -0.00021 0.00057 2.10979 A15 2.07535 -0.00061 -0.00105 -0.00240 -0.00345 2.07190 A16 2.07642 -0.00151 0.00073 -0.00297 -0.00224 2.07418 A17 2.05088 0.00184 -0.00505 -0.00156 -0.00661 2.04427 A18 2.15454 -0.00032 0.00439 0.00465 0.00904 2.16357 A19 2.09866 0.00025 -0.00060 0.00054 -0.00006 2.09860 A20 2.08841 0.00029 0.00197 0.00255 0.00451 2.09292 A21 2.09560 -0.00055 -0.00142 -0.00312 -0.00454 2.09106 A22 2.11667 0.00071 -0.00011 0.00137 0.00125 2.11793 A23 2.08481 -0.00020 -0.00023 -0.00040 -0.00063 2.08418 A24 2.08164 -0.00051 0.00033 -0.00099 -0.00067 2.08098 A25 2.05588 0.00744 -0.00063 0.01523 0.01460 2.07048 A26 2.12869 -0.00019 -0.00076 -0.00057 -0.00136 2.12733 A27 2.12991 0.00019 0.00116 0.00143 0.00256 2.13247 A28 2.02457 -0.00001 -0.00037 -0.00085 -0.00125 2.02332 A29 2.08977 0.00027 -0.00012 0.00015 0.00003 2.08980 A30 2.12334 0.00015 -0.00032 0.00025 -0.00007 2.12327 A31 2.07006 -0.00042 0.00044 -0.00039 0.00005 2.07011 A32 2.09693 0.00033 0.00026 0.00081 0.00107 2.09799 A33 2.10496 -0.00069 -0.00008 -0.00123 -0.00130 2.10366 A34 2.08130 0.00036 -0.00018 0.00042 0.00023 2.08153 A35 2.10289 -0.00006 -0.00055 -0.00063 -0.00119 2.10171 A36 2.00804 -0.00093 -0.00258 -0.00393 -0.00652 2.00152 A37 2.17108 0.00099 0.00315 0.00470 0.00785 2.17893 A38 2.08674 -0.00003 0.00000 -0.00011 -0.00011 2.08663 A39 2.09594 0.00008 0.00162 0.00149 0.00311 2.09905 A40 2.10049 -0.00006 -0.00162 -0.00138 -0.00299 2.09749 A41 2.09700 0.00016 0.00044 0.00070 0.00114 2.09814 A42 2.08737 -0.00007 -0.00058 -0.00050 -0.00108 2.08630 A43 2.09877 -0.00009 0.00015 -0.00019 -0.00005 2.09872 A44 2.11268 0.00002 -0.00058 -0.00037 -0.00095 2.11172 A45 2.05779 -0.00011 0.00070 0.00024 0.00094 2.05873 A46 2.11270 0.00010 -0.00011 0.00014 0.00002 2.11272 A47 2.03286 0.00124 0.00361 0.00561 0.00922 2.04209 A48 1.92779 0.00048 -0.00020 0.00108 0.00087 1.92866 A49 1.94308 0.00029 0.00104 0.00120 0.00224 1.94531 A50 1.85231 -0.00007 -0.00065 -0.00036 -0.00102 1.85129 A51 1.91361 -0.00021 0.00067 0.00030 0.00097 1.91458 A52 1.92143 -0.00022 0.00003 -0.00060 -0.00057 1.92087 A53 1.90474 -0.00028 -0.00094 -0.00169 -0.00263 1.90210 A54 1.86336 0.00009 0.00019 0.00167 0.00186 1.86523 D1 2.39134 -0.00005 0.00154 0.00223 0.00377 2.39512 D2 -0.75409 -0.00000 0.00291 0.00326 0.00616 -0.74793 D3 -1.80636 0.00001 0.00128 0.00236 0.00364 -1.80272 D4 1.33139 0.00005 0.00264 0.00339 0.00603 1.33742 D5 0.28509 0.00003 0.00124 0.00251 0.00375 0.28884 D6 -2.86035 0.00008 0.00260 0.00354 0.00614 -2.85420 D7 3.13898 -0.00008 -0.00004 -0.00181 -0.00185 3.13713 D8 -0.01849 0.00001 -0.00063 -0.00048 -0.00111 -0.01960 D9 0.00112 -0.00013 -0.00136 -0.00281 -0.00417 -0.00305 D10 3.12683 -0.00004 -0.00195 -0.00148 -0.00343 3.12340 D11 -3.11659 -0.00009 0.00019 -0.00130 -0.00110 -3.11769 D12 0.03619 -0.00004 0.00234 0.00048 0.00282 0.03901 D13 0.02128 -0.00004 0.00151 -0.00030 0.00122 0.02250 D14 -3.10912 0.00001 0.00366 0.00148 0.00514 -3.10398 D15 -0.03663 0.00020 -0.00100 0.00358 0.00258 -0.03405 D16 3.11620 0.00011 -0.00042 0.00236 0.00193 3.11813 D17 3.12084 0.00011 -0.00040 0.00224 0.00185 3.12269 D18 -0.00952 0.00002 0.00019 0.00102 0.00120 -0.00832 D19 0.04919 -0.00015 0.00323 -0.00128 0.00195 0.05114 D20 3.13698 -0.00004 0.00483 0.00116 0.00596 -3.14025 D21 -3.10342 -0.00005 0.00267 -0.00007 0.00261 -3.10081 D22 -0.01563 0.00005 0.00427 0.00238 0.00662 -0.00901 D23 -0.02715 -0.00002 -0.00305 -0.00172 -0.00477 -0.03192 D24 3.07989 0.00001 -0.00491 -0.00279 -0.00770 3.07219 D25 -3.11154 -0.00019 -0.00442 -0.00410 -0.00854 -3.12008 D26 -0.00450 -0.00016 -0.00627 -0.00517 -0.01147 -0.01597 D27 2.46253 0.00017 0.06460 0.02984 0.09445 2.55698 D28 -0.73548 0.00024 0.06613 0.03214 0.09827 -0.63721 D29 -0.00826 0.00014 0.00069 0.00259 0.00329 -0.00498 D30 3.12216 0.00009 -0.00146 0.00082 -0.00063 3.12153 D31 -3.11516 0.00009 0.00250 0.00355 0.00603 -3.10913 D32 0.01526 0.00004 0.00035 0.00178 0.00212 0.01738 D33 3.11823 -0.00050 -0.00199 -0.01568 -0.01766 3.10057 D34 -0.02972 -0.00087 -0.00992 -0.01446 -0.02440 -0.05412 D35 3.13687 -0.00010 -0.00199 0.00300 0.00102 3.13788 D36 0.00146 -0.00022 -0.00163 0.00099 -0.00063 0.00083 D37 0.00127 0.00025 0.00551 0.00184 0.00734 0.00862 D38 -3.13413 0.00012 0.00587 -0.00017 0.00570 -3.12844 D39 -3.12738 -0.00017 0.00149 -0.00198 -0.00049 -3.12787 D40 0.01274 -0.00018 0.00218 -0.00228 -0.00010 0.01265 D41 0.00821 -0.00005 0.00114 -0.00003 0.00111 0.00932 D42 -3.13485 -0.00006 0.00183 -0.00033 0.00150 -3.13335 D43 3.12916 0.00010 -0.00005 0.00204 0.00199 3.13115 D44 -0.00571 0.00004 -0.00057 0.00075 0.00019 -0.00553 D45 -0.00631 -0.00003 0.00031 0.00005 0.00036 -0.00596 D46 -3.14119 -0.00008 -0.00021 -0.00124 -0.00145 3.14055 D47 -0.00023 0.00010 -0.00198 -0.00047 -0.00244 -0.00267 D48 3.09156 0.00016 -0.00157 0.00247 0.00089 3.09245 D49 -3.14037 0.00011 -0.00266 -0.00017 -0.00283 3.13998 D50 -0.04858 0.00017 -0.00226 0.00277 0.00050 -0.04808 D51 -3.09350 -0.00025 -0.00622 -0.00948 -0.01570 -3.10920 D52 0.04664 -0.00026 -0.00553 -0.00978 -0.01531 0.03133 D53 -0.00978 -0.00007 0.00135 0.00094 0.00229 -0.00749 D54 3.12496 -0.00002 0.00167 0.00240 0.00407 3.12902 D55 -3.09669 -0.00007 0.00109 -0.00201 -0.00094 -3.09763 D56 0.03805 -0.00002 0.00141 -0.00056 0.00084 0.03889 D57 2.32677 0.00110 0.04746 0.06960 0.11706 2.44382 D58 -0.86684 0.00113 0.04776 0.07248 0.12024 -0.74660 D59 0.01171 -0.00001 0.00010 -0.00091 -0.00081 0.01089 D60 -3.13965 0.00005 0.00043 0.00071 0.00114 -3.13852 D61 -3.12301 -0.00006 -0.00023 -0.00238 -0.00262 -3.12562 D62 0.00882 0.00001 0.00009 -0.00076 -0.00067 0.00815 D63 -0.00363 0.00006 -0.00093 0.00042 -0.00051 -0.00414 D64 3.13103 0.00012 -0.00040 0.00175 0.00135 3.13238 D65 -3.13539 -0.00001 -0.00126 -0.00121 -0.00246 -3.13786 D66 -0.00073 0.00005 -0.00072 0.00012 -0.00060 -0.00134 D67 -0.99166 0.00024 0.00331 0.01861 0.02192 -0.96974 D68 1.13866 0.00050 0.00473 0.02057 0.02530 1.16396 D69 -3.07397 0.00029 0.00377 0.01896 0.02273 -3.05124 Item Value Threshold Converged? Maximum Force 0.008898 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.389594 0.001800 NO RMS Displacement 0.077843 0.001200 NO Predicted change in Energy=-3.008891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687372 -0.226934 -0.318971 2 6 0 0.313200 -0.151176 1.139963 3 6 0 1.007943 -0.883870 2.103910 4 6 0 0.667873 -0.810816 3.446795 5 6 0 -0.357266 0.033617 3.870014 6 6 0 -1.073681 0.754833 2.913461 7 6 0 -0.739915 0.656996 1.569370 8 1 0 -1.320048 1.210532 0.837356 9 1 0 -1.915722 1.366607 3.216462 10 7 0 -0.647567 0.055138 5.266968 11 6 0 -1.037971 1.150782 5.793937 12 6 0 -1.405718 1.241991 7.217606 13 6 0 -1.822941 2.465305 7.748699 14 6 0 -2.159472 2.567041 9.105988 15 6 0 -2.085204 1.459858 9.930436 16 6 0 -1.680429 0.232719 9.400983 17 6 0 -1.344121 0.128939 8.065385 18 1 0 -1.020455 -0.813708 7.642681 19 1 0 -1.625090 -0.635490 10.046812 20 1 0 -2.334566 1.543862 10.981056 21 8 0 -2.497789 3.841588 9.523107 22 6 0 -3.589775 3.956450 10.441340 23 1 0 -4.485842 3.481076 10.032357 24 1 0 -3.346492 3.512272 11.409069 25 1 0 -3.760802 5.023624 10.574374 26 8 0 -1.906367 3.569959 6.957936 27 1 0 -2.183066 4.303879 7.528047 28 1 0 -1.108439 2.078667 5.222114 29 1 0 1.197108 -1.398572 4.187226 30 1 0 1.820591 -1.533594 1.794586 31 1 0 -0.198343 -0.293291 -0.956422 32 1 0 1.244012 0.663777 -0.629816 33 1 0 1.316122 -1.095553 -0.524830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508056 0.000000 3 C 2.530748 1.395959 0.000000 4 C 3.810813 2.425364 1.387200 0.000000 5 C 4.325130 2.817241 2.413441 1.393948 0.000000 6 C 3.809697 2.426847 2.770176 2.401815 1.395850 7 C 2.526720 1.395200 2.390608 2.767863 2.414121 8 H 2.726377 2.147863 3.377901 3.853161 3.392505 9 H 4.670626 3.403469 3.853600 3.386619 2.152389 10 N 5.750160 4.242382 3.691528 2.406925 1.426962 11 C 6.499427 5.017991 4.684215 3.502406 2.326564 12 C 7.958565 6.467869 6.041103 4.767894 3.710228 13 C 8.867757 7.421890 7.148042 5.953444 4.806819 14 C 10.234289 8.772705 8.424393 7.171490 6.089467 15 C 10.750943 9.253117 8.735853 7.400878 6.461320 16 C 10.014753 8.506843 7.856296 6.485048 5.690521 17 C 8.634294 7.126475 6.488233 5.124708 4.310929 18 H 8.163876 6.671051 5.898923 4.522822 3.923111 19 H 10.628445 9.128169 8.371633 6.989180 6.340971 20 H 11.830402 10.331065 9.791320 8.445367 7.533756 21 O 11.115962 9.701593 9.469138 8.281778 7.144224 22 C 12.311741 10.891346 10.680844 9.475128 8.307832 23 H 12.151603 10.737724 10.587478 9.399508 8.179522 24 H 12.953789 11.500815 11.174666 9.909694 8.824618 25 H 12.884858 11.505831 11.374892 10.220384 9.024006 26 O 8.607976 7.254111 7.203566 6.176246 4.943753 27 H 9.504913 8.178415 8.155767 7.137547 5.911844 28 H 6.264531 4.863868 4.793630 3.828335 2.564111 29 H 4.683842 3.409267 2.154276 1.083413 2.137257 30 H 2.731056 2.147518 1.085458 2.140318 3.392139 31 H 1.093270 2.162569 3.342087 4.517354 4.840104 32 H 1.095371 2.159324 3.150270 4.373228 4.817641 33 H 1.091881 2.160842 2.655195 4.034242 4.836311 6 7 8 9 10 6 C 0.000000 7 C 1.388363 0.000000 8 H 2.139759 1.085726 0.000000 9 H 1.084025 2.144523 2.457505 0.000000 10 N 2.492016 3.747398 4.626946 2.744585 0.000000 11 C 2.907782 4.263758 4.964961 2.731375 1.276929 12 C 4.344333 5.717349 6.380902 4.035441 2.405910 13 C 5.183303 6.528938 7.042302 4.664432 3.653683 14 C 6.542968 7.903418 8.421106 6.015561 4.830486 15 C 7.124477 8.506575 9.128621 6.716761 5.078186 16 C 6.536719 7.899287 8.626801 6.292008 4.264789 17 C 5.196845 6.545389 7.308544 5.036924 2.884748 18 H 4.982838 6.255140 7.106318 5.014648 2.556942 19 H 7.288466 8.620967 9.397602 7.123661 4.927415 20 H 8.203565 9.586932 10.199754 7.777903 6.141096 21 O 7.432601 8.746066 9.151600 6.799861 5.989595 22 C 8.558624 9.885340 10.243448 7.855483 7.116948 23 H 8.351881 9.676236 9.986274 7.585046 7.012727 24 H 9.216534 10.571969 11.007525 8.588935 7.547277 25 H 9.172392 10.453865 10.738085 8.421222 7.908644 26 O 4.997607 6.235592 6.585754 4.342059 4.098526 27 H 5.926286 7.133602 7.421519 5.223870 5.051934 28 H 2.661507 3.936940 4.474878 2.276264 2.075833 29 H 3.378774 3.851050 4.936104 4.275313 2.584945 30 H 3.855591 3.377217 4.279033 4.938919 4.546791 31 H 4.103751 2.752448 2.595640 4.808077 6.249303 32 H 4.234950 2.961829 3.004320 5.027101 6.222586 33 H 4.577874 3.418244 3.758054 5.523071 6.222948 11 12 13 14 15 11 C 0.000000 12 C 1.473224 0.000000 13 C 2.482990 1.397366 0.000000 14 C 3.772696 2.426910 1.402083 0.000000 15 C 4.278183 2.805105 2.416543 1.382420 0.000000 16 C 3.777085 2.420998 2.781149 2.401158 1.396435 17 C 2.509455 1.400503 2.405860 2.773444 2.408104 18 H 2.697663 2.134249 3.377447 3.855917 3.396560 19 H 4.649991 3.402567 3.864634 3.380372 2.148425 20 H 5.361144 3.888115 3.399845 2.143229 1.083069 21 O 4.824750 3.642233 2.344803 1.383082 2.451282 22 C 5.998486 4.746668 3.549019 2.399873 2.959346 23 H 5.939889 4.735345 3.652113 2.665636 3.139868 24 H 6.514262 5.146761 4.100690 2.758018 2.826589 25 H 6.727948 5.578088 4.276067 3.279514 3.990328 26 O 2.821599 2.395311 1.361076 2.384121 3.649694 27 H 3.776295 3.174241 1.886461 2.346713 3.724179 28 H 1.092207 2.184122 2.653985 4.053105 4.848226 29 H 3.751840 4.788577 6.060885 7.154504 7.206154 30 H 5.601077 6.893626 8.044748 9.279693 9.508314 31 H 6.953968 8.404140 9.275144 10.643290 11.187379 32 H 6.834415 8.302857 9.102265 10.487707 11.101187 33 H 7.107362 8.533336 9.538590 10.874144 11.287680 16 17 18 19 20 16 C 0.000000 17 C 1.381194 0.000000 18 H 2.149931 1.082600 0.000000 19 H 1.083487 2.142276 2.485395 0.000000 20 H 2.154906 3.388823 4.292991 2.475024 0.000000 21 O 3.702287 4.152068 5.233575 4.591307 2.726133 22 C 4.312089 5.033683 6.098222 5.010145 2.772620 23 H 4.338294 4.997620 6.013703 5.013005 3.046443 24 H 4.190900 5.161071 6.189526 4.692856 2.254291 25 H 5.353276 6.007771 7.083698 6.071668 3.782629 26 O 4.142064 3.658303 4.524407 5.225521 4.524811 27 H 4.509421 4.292166 5.249239 5.572511 4.423111 28 H 4.604090 3.455600 3.772628 5.559792 5.912259 29 H 6.174512 4.881726 4.147266 6.548423 8.202850 30 H 8.557703 7.218195 6.541406 8.987688 10.541693 31 H 10.476121 9.104070 8.653974 11.100624 12.265478 32 H 10.457299 9.087959 8.703159 11.131497 12.181671 33 H 10.453009 9.075685 8.499839 10.982804 12.356352 21 22 23 24 25 21 O 0.000000 22 C 1.431356 0.000000 23 H 2.083665 1.093702 0.000000 24 H 2.094183 1.092237 1.787296 0.000000 25 H 2.024247 1.088948 1.788552 1.775543 0.000000 26 O 2.646443 3.888102 4.014182 4.678662 4.316329 27 H 2.071962 3.253738 3.500193 4.128261 3.505338 28 H 4.851466 6.076465 6.042520 6.733686 6.659917 29 H 8.341652 9.523888 9.501181 9.844578 10.325751 30 H 10.357172 11.583566 11.522972 12.024882 12.297712 31 H 11.498052 12.628186 12.384739 13.315349 13.187872 32 H 11.277473 12.521090 12.427805 13.195508 13.022685 33 H 11.827185 13.032553 12.886524 13.615799 13.653271 26 27 28 29 30 26 O 0.000000 27 H 0.969654 0.000000 28 H 2.423576 3.379900 0.000000 29 H 6.480331 7.423248 4.298572 0.000000 30 H 8.160677 9.109223 5.777161 2.476225 0.000000 31 H 8.971015 9.851869 6.680476 5.442981 3.630769 32 H 8.714629 9.567965 6.463824 5.240170 3.322440 33 H 9.388462 10.307619 6.998680 4.723288 2.413722 31 32 33 31 H 0.000000 32 H 1.761544 0.000000 33 H 1.767343 1.763935 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.508150 -0.793738 -0.055453 2 6 0 5.064313 -0.363309 0.010124 3 6 0 4.656967 0.879161 -0.478791 4 6 0 3.328240 1.273841 -0.423676 5 6 0 2.357698 0.414443 0.088744 6 6 0 2.755466 -0.821763 0.600574 7 6 0 4.091391 -1.197685 0.561325 8 1 0 4.385389 -2.154862 0.981060 9 1 0 2.024794 -1.476337 1.061833 10 7 0 1.012865 0.891048 0.110922 11 6 0 0.064351 0.054730 -0.066399 12 6 0 -1.351025 0.459172 -0.007018 13 6 0 -2.353111 -0.492820 -0.212359 14 6 0 -3.702952 -0.115563 -0.174371 15 6 0 -4.055823 1.198677 0.069226 16 6 0 -3.057811 2.150811 0.287043 17 6 0 -1.726750 1.784301 0.246501 18 1 0 -0.941878 2.512914 0.405001 19 1 0 -3.334816 3.180217 0.480782 20 1 0 -5.098942 1.489614 0.086491 21 8 0 -4.595478 -1.134831 -0.452594 22 6 0 -5.791291 -1.183875 0.332521 23 1 0 -5.548552 -1.222951 1.398229 24 1 0 -6.435781 -0.324918 0.133007 25 1 0 -6.310692 -2.093291 0.034203 26 8 0 -2.032344 -1.793623 -0.452249 27 1 0 -2.866369 -2.267723 -0.593176 28 1 0 0.251124 -0.999408 -0.282791 29 1 0 3.022110 2.248201 -0.785187 30 1 0 5.396549 1.554537 -0.897247 31 1 0 6.824965 -1.274927 0.873698 32 1 0 6.668068 -1.514789 -0.864372 33 1 0 7.169661 0.055722 -0.237184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3921750 0.1493518 0.1372083 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.8981157946 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.60D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 4.49D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001217 0.000205 0.000899 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.044283882 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0041 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 -0.000015761 0.000175788 -0.000477041 2 6 0.001058397 -0.000596959 -0.001334563 3 6 0.000637242 -0.000845376 -0.000589253 4 6 0.001849575 -0.000677014 -0.001069411 5 6 -0.001369557 -0.002517802 0.014613155 6 6 -0.001869378 0.001513050 -0.001393282 7 6 -0.001079568 0.000667314 0.000030599 8 1 0.000212618 -0.000005703 0.000353932 9 1 0.000351336 -0.000207509 -0.000309302 10 7 0.000613089 0.003253566 -0.011883045 11 6 -0.001520010 -0.001261719 0.005414936 12 6 0.002100651 -0.000302979 -0.006385545 13 6 -0.000204991 0.001544219 0.000866158 14 6 0.000047834 0.002458562 0.000888291 15 6 -0.000958940 -0.000400341 0.001657452 16 6 0.000134536 -0.001156215 0.000595467 17 6 0.000412330 -0.002024925 0.000493603 18 1 -0.000232747 0.000529129 0.000022806 19 1 -0.000018149 0.000406203 -0.000302403 20 1 0.000027480 -0.000023402 -0.000458139 21 8 -0.001781432 -0.001405169 -0.000642031 22 6 0.001422033 0.000117691 -0.000373353 23 1 0.000271874 0.000052785 0.000455010 24 1 0.000002485 0.000337421 -0.000098911 25 1 -0.000096841 -0.000489973 -0.000186232 26 8 0.000532577 0.000411794 0.000033893 27 1 -0.000167002 -0.000249995 -0.000318611 28 1 0.000178332 0.000232127 -0.000126955 29 1 -0.000111189 0.000310662 -0.000115270 30 1 -0.000354378 0.000163227 0.000234829 31 1 0.000379468 0.000048693 0.000267386 32 1 -0.000180661 -0.000389103 0.000006380 33 1 -0.000271254 0.000331952 0.000129451 ------------------------------------------------------------------- Cartesian Forces: Max 0.014613155 RMS 0.002254470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010254885 RMS 0.001113288 Search for a local minimum. Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.97D-04 DEPred=-3.01D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.5729D+00 6.7960D-01 Trust test= 1.65D+00 RLast= 2.27D-01 DXMaxT set to 9.35D-01 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00623 0.01524 0.01915 0.02170 Eigenvalues --- 0.02631 0.02655 0.02747 0.02762 0.02772 Eigenvalues --- 0.02806 0.02823 0.02832 0.02841 0.02842 Eigenvalues --- 0.02843 0.02848 0.02854 0.02854 0.02861 Eigenvalues --- 0.02871 0.02890 0.02972 0.03317 0.03557 Eigenvalues --- 0.05467 0.07049 0.07128 0.10187 0.10691 Eigenvalues --- 0.15726 0.15952 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16009 0.16022 0.16049 0.16200 Eigenvalues --- 0.21866 0.22034 0.22154 0.22970 0.23505 Eigenvalues --- 0.24178 0.24331 0.24890 0.24974 0.24999 Eigenvalues --- 0.25001 0.25106 0.26030 0.28383 0.31242 Eigenvalues --- 0.31912 0.31984 0.32106 0.32146 0.32177 Eigenvalues --- 0.32618 0.33024 0.33203 0.33231 0.33244 Eigenvalues --- 0.33259 0.33280 0.33358 0.34697 0.42859 Eigenvalues --- 0.49327 0.49930 0.50275 0.50343 0.50512 Eigenvalues --- 0.51941 0.52945 0.53221 0.54942 0.56042 Eigenvalues --- 0.56240 0.56258 0.56603 0.56987 0.57402 Eigenvalues --- 0.60123 0.76607 0.88970 RFO step: Lambda=-7.20656862D-04 EMin= 1.28586037D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14113107 RMS(Int)= 0.02677212 Iteration 2 RMS(Cart)= 0.09213272 RMS(Int)= 0.00718855 Iteration 3 RMS(Cart)= 0.01068303 RMS(Int)= 0.00006566 Iteration 4 RMS(Cart)= 0.00010861 RMS(Int)= 0.00004472 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84981 0.00004 0.00067 0.00012 0.00079 2.85060 R2 2.06598 -0.00047 -0.00127 -0.00076 -0.00203 2.06395 R3 2.06995 -0.00041 -0.00096 -0.00062 -0.00158 2.06838 R4 2.06336 -0.00044 -0.00141 -0.00063 -0.00205 2.06131 R5 2.63798 0.00069 -0.00115 0.00003 -0.00113 2.63685 R6 2.63655 0.00150 0.00084 0.00150 0.00234 2.63888 R7 2.62143 0.00103 -0.00053 0.00043 -0.00010 2.62132 R8 2.05122 -0.00043 -0.00122 -0.00067 -0.00189 2.04933 R9 2.63418 0.00249 0.00177 0.00322 0.00499 2.63917 R10 2.04735 -0.00030 -0.00097 -0.00032 -0.00129 2.04606 R11 2.63777 0.00271 0.00052 0.00256 0.00309 2.64086 R12 2.69657 -0.01025 0.00138 -0.01260 -0.01122 2.68535 R13 2.62363 0.00043 -0.00142 -0.00046 -0.00188 2.62175 R14 2.04851 -0.00048 -0.00189 -0.00059 -0.00248 2.04603 R15 2.05172 -0.00036 -0.00103 -0.00046 -0.00149 2.05023 R16 2.41305 -0.00046 0.00463 0.00019 0.00482 2.41786 R17 2.78399 -0.00401 -0.01219 -0.00916 -0.02135 2.76264 R18 2.06397 0.00025 -0.00074 0.00116 0.00042 2.06439 R19 2.64064 0.00182 -0.00097 0.00111 0.00014 2.64078 R20 2.64657 0.00187 0.00117 0.00254 0.00371 2.65028 R21 2.64955 0.00075 0.00088 0.00132 0.00220 2.65175 R22 2.57206 0.00027 0.00248 0.00107 0.00355 2.57561 R23 2.61240 0.00144 0.00115 0.00127 0.00242 2.61482 R24 2.61365 -0.00149 -0.00566 -0.00540 -0.01106 2.60259 R25 2.63888 0.00120 0.00065 0.00142 0.00208 2.64096 R26 2.04670 -0.00045 -0.00193 -0.00096 -0.00290 2.04381 R27 2.61008 0.00096 -0.00132 -0.00029 -0.00161 2.60847 R28 2.04749 -0.00051 -0.00128 -0.00073 -0.00202 2.04548 R29 2.04582 -0.00054 -0.00169 -0.00103 -0.00272 2.04310 R30 2.70487 -0.00135 -0.00698 -0.00568 -0.01266 2.69221 R31 2.06680 -0.00042 -0.00144 -0.00066 -0.00210 2.06470 R32 2.06403 -0.00022 -0.00124 0.00044 -0.00080 2.06323 R33 2.05781 -0.00049 -0.00160 -0.00082 -0.00242 2.05540 R34 1.83238 -0.00033 -0.00118 -0.00100 -0.00219 1.83019 A1 1.94563 -0.00001 -0.00015 -0.00007 -0.00022 1.94540 A2 1.93882 0.00020 -0.00012 0.00048 0.00035 1.93918 A3 1.94468 -0.00011 0.00029 -0.00032 -0.00003 1.94465 A4 1.87087 -0.00006 -0.00006 0.00007 0.00000 1.87087 A5 1.88421 0.00002 -0.00005 -0.00003 -0.00008 1.88413 A6 1.87628 -0.00004 0.00009 -0.00012 -0.00003 1.87625 A7 2.11552 0.00031 0.00136 0.00130 0.00267 2.11820 A8 2.11079 -0.00006 -0.00113 -0.00042 -0.00154 2.10924 A9 2.05687 -0.00024 -0.00022 -0.00089 -0.00113 2.05574 A10 2.11627 0.00018 -0.00358 -0.00071 -0.00431 2.11196 A11 2.08287 0.00004 0.00049 0.00083 0.00133 2.08420 A12 2.08395 -0.00022 0.00311 -0.00010 0.00302 2.08697 A13 2.10146 0.00056 0.00577 0.00295 0.00871 2.11017 A14 2.10979 -0.00017 0.00115 -0.00006 0.00109 2.11088 A15 2.07190 -0.00038 -0.00691 -0.00286 -0.00977 2.06212 A16 2.07418 -0.00126 -0.00448 -0.00350 -0.00801 2.06618 A17 2.04427 0.00194 -0.01323 0.00259 -0.01068 2.03359 A18 2.16357 -0.00067 0.01807 0.00116 0.01921 2.18278 A19 2.09860 0.00024 -0.00012 0.00067 0.00054 2.09914 A20 2.09292 0.00007 0.00902 0.00235 0.01136 2.10428 A21 2.09106 -0.00031 -0.00908 -0.00301 -0.01209 2.07897 A22 2.11793 0.00053 0.00250 0.00170 0.00418 2.12211 A23 2.08418 -0.00013 -0.00126 -0.00031 -0.00158 2.08261 A24 2.08098 -0.00041 -0.00133 -0.00138 -0.00272 2.07826 A25 2.07048 0.00457 0.02920 0.01147 0.04067 2.11114 A26 2.12733 0.00001 -0.00273 0.00065 -0.00222 2.12511 A27 2.13247 -0.00006 0.00511 -0.00163 0.00334 2.13582 A28 2.02332 0.00004 -0.00249 0.00080 -0.00183 2.02149 A29 2.08980 0.00017 0.00006 0.00039 0.00044 2.09024 A30 2.12327 0.00031 -0.00014 0.00082 0.00067 2.12394 A31 2.07011 -0.00048 0.00010 -0.00120 -0.00110 2.06901 A32 2.09799 0.00028 0.00213 0.00154 0.00368 2.10168 A33 2.10366 -0.00054 -0.00260 -0.00206 -0.00467 2.09899 A34 2.08153 0.00027 0.00047 0.00052 0.00099 2.08252 A35 2.10171 0.00004 -0.00238 -0.00074 -0.00314 2.09857 A36 2.00152 -0.00071 -0.01303 -0.00564 -0.01871 1.98281 A37 2.17893 0.00067 0.01570 0.00669 0.02236 2.20129 A38 2.08663 -0.00010 -0.00021 -0.00073 -0.00094 2.08569 A39 2.09905 0.00002 0.00622 0.00233 0.00853 2.10758 A40 2.09749 0.00008 -0.00599 -0.00158 -0.00758 2.08991 A41 2.09814 0.00020 0.00227 0.00156 0.00383 2.10197 A42 2.08630 -0.00010 -0.00215 -0.00130 -0.00346 2.08284 A43 2.09872 -0.00010 -0.00009 -0.00024 -0.00034 2.09838 A44 2.11172 0.00006 -0.00191 -0.00041 -0.00232 2.10940 A45 2.05873 -0.00022 0.00188 -0.00010 0.00177 2.06051 A46 2.11272 0.00016 0.00004 0.00052 0.00055 2.11327 A47 2.04209 0.00080 0.01844 0.00765 0.02609 2.06818 A48 1.92866 0.00039 0.00174 0.00228 0.00401 1.93267 A49 1.94531 -0.00002 0.00447 -0.00051 0.00395 1.94926 A50 1.85129 -0.00001 -0.00203 -0.00030 -0.00233 1.84896 A51 1.91458 -0.00013 0.00193 0.00053 0.00244 1.91702 A52 1.92087 -0.00013 -0.00114 -0.00048 -0.00162 1.91925 A53 1.90210 -0.00010 -0.00527 -0.00162 -0.00689 1.89521 A54 1.86523 0.00017 0.00372 0.00242 0.00615 1.87137 D1 2.39512 -0.00002 0.00754 0.00314 0.01068 2.40580 D2 -0.74793 -0.00001 0.01232 0.00284 0.01517 -0.73276 D3 -1.80272 0.00003 0.00728 0.00349 0.01077 -1.79195 D4 1.33742 0.00004 0.01206 0.00319 0.01526 1.35268 D5 0.28884 0.00004 0.00751 0.00345 0.01095 0.29980 D6 -2.85420 0.00004 0.01229 0.00315 0.01544 -2.83876 D7 3.13713 -0.00007 -0.00370 -0.00255 -0.00621 3.13092 D8 -0.01960 -0.00000 -0.00222 -0.00105 -0.00328 -0.02288 D9 -0.00305 -0.00008 -0.00833 -0.00226 -0.01056 -0.01361 D10 3.12340 -0.00001 -0.00686 -0.00076 -0.00763 3.11577 D11 -3.11769 -0.00006 -0.00219 -0.00073 -0.00288 -3.12058 D12 0.03901 -0.00008 0.00565 -0.00154 0.00411 0.04312 D13 0.02250 -0.00005 0.00243 -0.00102 0.00145 0.02394 D14 -3.10398 -0.00007 0.01027 -0.00183 0.00844 -3.09555 D15 -0.03405 0.00018 0.00515 0.00561 0.01074 -0.02331 D16 3.11813 0.00008 0.00386 0.00288 0.00666 3.12479 D17 3.12269 0.00011 0.00370 0.00410 0.00782 3.13051 D18 -0.00832 0.00002 0.00241 0.00137 0.00374 -0.00458 D19 0.05114 -0.00020 0.00390 -0.00566 -0.00175 0.04939 D20 -3.14025 -0.00015 0.01193 -0.00018 0.01158 -3.12867 D21 -3.10081 -0.00010 0.00522 -0.00297 0.00228 -3.09853 D22 -0.00901 -0.00005 0.01324 0.00251 0.01561 0.00660 D23 -0.03192 0.00008 -0.00954 0.00247 -0.00707 -0.03900 D24 3.07219 0.00012 -0.01540 0.00256 -0.01284 3.05934 D25 -3.12008 -0.00005 -0.01707 -0.00345 -0.02064 -3.14072 D26 -0.01597 -0.00001 -0.02293 -0.00335 -0.02641 -0.04238 D27 2.55698 -0.00041 0.18889 0.04842 0.23726 2.79424 D28 -0.63721 -0.00037 0.19655 0.05407 0.25066 -0.38655 D29 -0.00498 0.00007 0.00657 0.00095 0.00753 0.00255 D30 3.12153 0.00009 -0.00125 0.00177 0.00057 3.12209 D31 -3.10913 0.00002 0.01206 0.00074 0.01271 -3.09641 D32 0.01738 0.00005 0.00424 0.00156 0.00575 0.02313 D33 3.10057 0.00017 -0.03532 0.00775 -0.02753 3.07304 D34 -0.05412 -0.00012 -0.04879 -0.00967 -0.05850 -0.11262 D35 3.13788 -0.00010 0.00203 -0.00569 -0.00365 3.13424 D36 0.00083 -0.00024 -0.00127 -0.01025 -0.01148 -0.01065 D37 0.00862 0.00018 0.01469 0.01071 0.02537 0.03399 D38 -3.12844 0.00004 0.01139 0.00616 0.01754 -3.11090 D39 -3.12787 -0.00020 -0.00098 -0.00572 -0.00672 -3.13459 D40 0.01265 -0.00021 -0.00020 -0.00557 -0.00580 0.00685 D41 0.00932 -0.00007 0.00221 -0.00130 0.00087 0.01019 D42 -3.13335 -0.00008 0.00300 -0.00115 0.00179 -3.13156 D43 3.13115 0.00014 0.00397 0.00639 0.01035 3.14150 D44 -0.00553 0.00007 0.00037 0.00245 0.00281 -0.00272 D45 -0.00596 0.00001 0.00071 0.00188 0.00260 -0.00335 D46 3.14055 -0.00007 -0.00289 -0.00205 -0.00493 3.13562 D47 -0.00267 0.00007 -0.00489 -0.00099 -0.00584 -0.00851 D48 3.09245 0.00019 0.00178 0.00637 0.00797 3.10043 D49 3.13998 0.00008 -0.00566 -0.00114 -0.00675 3.13324 D50 -0.04808 0.00020 0.00101 0.00622 0.00707 -0.04101 D51 -3.10920 -0.00023 -0.03139 -0.01889 -0.05027 3.12371 D52 0.03133 -0.00025 -0.03061 -0.01873 -0.04936 -0.01803 D53 -0.00749 -0.00002 0.00457 0.00273 0.00729 -0.00021 D54 3.12902 0.00005 0.00814 0.00639 0.01459 -3.13957 D55 -3.09763 -0.00011 -0.00188 -0.00505 -0.00712 -3.10475 D56 0.03889 -0.00004 0.00168 -0.00139 0.00019 0.03907 D57 2.44382 0.00147 0.23411 0.15318 0.38727 2.83110 D58 -0.74660 0.00157 0.24048 0.16067 0.40117 -0.34543 D59 0.01089 -0.00004 -0.00163 -0.00216 -0.00382 0.00707 D60 -3.13852 0.00003 0.00227 0.00112 0.00337 -3.13514 D61 -3.12562 -0.00010 -0.00524 -0.00583 -0.01110 -3.13672 D62 0.00815 -0.00003 -0.00134 -0.00255 -0.00390 0.00425 D63 -0.00414 0.00004 -0.00101 -0.00016 -0.00115 -0.00529 D64 3.13238 0.00012 0.00271 0.00390 0.00662 3.13900 D65 -3.13786 -0.00003 -0.00493 -0.00345 -0.00839 3.13693 D66 -0.00134 0.00005 -0.00121 0.00060 -0.00062 -0.00196 D67 -0.96974 0.00043 0.04384 0.04156 0.08538 -0.88436 D68 1.16396 0.00053 0.05060 0.04348 0.09410 1.25806 D69 -3.05124 0.00039 0.04546 0.04108 0.08654 -2.96470 Item Value Threshold Converged? Maximum Force 0.010255 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 1.237055 0.001800 NO RMS Displacement 0.217969 0.001200 NO Predicted change in Energy=-1.173842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741333 -0.330713 -0.335192 2 6 0 0.363320 -0.195725 1.118898 3 6 0 0.932010 -1.013511 2.096060 4 6 0 0.588313 -0.874558 3.432748 5 6 0 -0.316768 0.107033 3.842349 6 6 0 -0.914873 0.908170 2.865922 7 6 0 -0.574129 0.754174 1.529892 8 1 0 -1.063827 1.373863 0.786073 9 1 0 -1.677449 1.627923 3.135546 10 7 0 -0.589442 0.177024 5.235210 11 6 0 -1.082632 1.236084 5.756959 12 6 0 -1.448536 1.298724 7.170967 13 6 0 -1.975922 2.480042 7.699352 14 6 0 -2.323975 2.558055 9.056508 15 6 0 -2.157151 1.460821 9.882874 16 6 0 -1.639717 0.274500 9.355609 17 6 0 -1.288585 0.196262 8.022969 18 1 0 -0.885147 -0.715419 7.604655 19 1 0 -1.515958 -0.584049 10.003074 20 1 0 -2.424369 1.511111 10.929672 21 8 0 -2.780991 3.799924 9.438162 22 6 0 -3.514013 3.910102 10.654790 23 1 0 -4.322688 3.176094 10.686979 24 1 0 -2.868616 3.788801 11.527029 25 1 0 -3.925606 4.916831 10.665368 26 8 0 -2.157225 3.569120 6.900175 27 1 0 -2.542993 4.267052 7.449774 28 1 0 -1.219280 2.159044 5.188739 29 1 0 1.018572 -1.519880 4.188222 30 1 0 1.644970 -1.776398 1.803244 31 1 0 -0.134698 -0.262297 -0.983869 32 1 0 1.431231 0.463078 -0.638422 33 1 0 1.231984 -1.284776 -0.532334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508474 0.000000 3 C 2.532500 1.395360 0.000000 4 C 3.810060 2.421847 1.387145 0.000000 5 C 4.331634 2.823362 2.421692 1.396590 0.000000 6 C 3.811165 2.429908 2.774261 2.399787 1.397484 7 C 2.527045 1.396436 2.390337 2.761322 2.415054 8 H 2.724227 2.147353 3.376238 3.845758 3.391723 9 H 4.661843 3.399603 3.855773 3.388867 2.159661 10 N 5.749621 4.241547 3.685981 2.396205 1.421024 11 C 6.549504 5.064826 4.745697 3.556518 2.350964 12 C 7.987052 6.491821 6.063671 4.779768 3.712239 13 C 8.935195 7.478914 7.215114 6.002712 4.822907 14 C 10.292965 8.821027 8.473805 7.203536 6.101135 15 C 10.771243 9.268452 8.734971 7.388890 6.458149 16 C 9.997365 8.489798 7.808573 6.431542 5.672236 17 C 8.617257 7.109757 6.443823 5.073414 4.293014 18 H 8.113853 6.625240 5.808230 4.427326 3.892868 19 H 10.584861 9.089063 8.288417 6.905181 6.314283 20 H 11.845301 10.340977 9.781192 8.424461 7.526192 21 O 11.179775 9.749978 9.532156 8.322740 7.143036 22 C 12.524863 11.082634 10.828710 9.585403 8.431789 23 H 12.626569 11.174794 10.907270 9.651403 8.503851 24 H 13.065773 11.603924 11.245005 9.960656 8.895035 25 H 13.051029 11.647669 11.497758 10.306621 9.094584 26 O 8.715553 7.345091 7.322800 6.269553 4.972286 27 H 9.619352 8.273030 8.283855 7.237246 5.939306 28 H 6.368415 4.961166 4.925223 3.943810 2.614965 29 H 4.685323 3.406390 2.154308 1.082730 2.132981 30 H 2.734863 2.146971 1.084458 2.141290 3.399070 31 H 1.092196 2.161962 3.344869 4.517091 4.843752 32 H 1.094538 2.159312 3.147527 4.367403 4.822819 33 H 1.090798 2.160365 2.659327 4.037879 4.844958 6 7 8 9 10 6 C 0.000000 7 C 1.387370 0.000000 8 H 2.136546 1.084936 0.000000 9 H 1.082712 2.135152 2.441537 0.000000 10 N 2.500801 3.750029 4.631661 2.774429 0.000000 11 C 2.914407 4.284729 4.972831 2.716459 1.279479 12 C 4.355541 5.734356 6.396915 4.055292 2.396540 13 C 5.192173 6.557887 7.060381 4.652260 3.646671 14 C 6.559806 7.935105 8.449283 6.028345 4.824959 15 C 7.147468 8.530980 9.162680 6.766423 5.070170 16 C 6.560714 7.912484 8.658937 6.365718 4.253265 17 C 5.219350 6.556047 7.335525 5.107619 2.874156 18 H 5.009243 6.257729 7.133729 5.108026 2.549150 19 H 7.316212 8.629756 9.433501 7.216775 4.916318 20 H 8.225946 9.610006 10.235357 7.830705 6.129735 21 O 7.418827 8.757144 9.148392 6.757098 5.965995 22 C 8.742631 10.092897 10.479862 8.069718 7.201447 23 H 8.827549 10.186738 10.578098 8.149740 7.256262 24 H 9.334342 10.696559 11.156045 8.746729 7.604377 25 H 9.271744 10.583810 10.878551 8.518764 7.942441 26 O 4.989919 6.266582 6.587634 4.262729 4.091010 27 H 5.911393 7.159730 7.413730 5.130958 5.044699 28 H 2.655717 3.972032 4.474835 2.169703 2.080206 29 H 3.373739 3.843792 4.927956 4.276134 2.561519 30 H 3.858625 3.376820 4.277424 4.939929 4.537273 31 H 4.098725 2.746872 2.583213 4.787754 6.251139 32 H 4.240606 2.967793 3.013972 5.026290 6.218079 33 H 4.578880 3.416451 3.751973 5.513797 6.222460 11 12 13 14 15 11 C 0.000000 12 C 1.461926 0.000000 13 C 2.473518 1.397440 0.000000 14 C 3.765045 2.430551 1.403246 0.000000 15 C 4.269458 2.807642 2.416490 1.383702 0.000000 16 C 3.766334 2.420381 2.778603 2.402559 1.397535 17 C 2.501689 1.402467 2.406825 2.778183 2.410967 18 H 2.694688 2.135945 3.377828 3.859240 3.397690 19 H 4.640059 3.401501 3.861004 3.379599 2.146409 20 H 5.350969 3.889117 3.402191 2.148235 1.081537 21 O 4.796765 3.629272 2.326733 1.377230 2.461371 22 C 6.086932 4.818975 3.625660 2.408055 2.904463 23 H 6.210209 4.914022 3.862346 2.652407 2.877203 24 H 6.557425 5.214633 4.142568 2.813333 2.937502 25 H 6.761869 5.606908 4.305399 3.273756 3.960269 26 O 2.811538 2.393798 1.362955 2.387432 3.652590 27 H 3.766304 3.175932 1.891366 2.355894 3.734137 28 H 1.092429 2.173001 2.641727 4.042177 4.837563 29 H 3.804121 4.788310 6.106915 7.176517 7.169300 30 H 5.669808 6.916545 8.123560 9.335409 9.498218 31 H 6.970113 8.406206 9.290255 10.656289 11.186847 32 H 6.915052 8.365280 9.230131 10.605762 11.161078 33 H 7.160125 8.555729 9.603393 10.925113 11.291638 16 17 18 19 20 16 C 0.000000 17 C 1.380342 0.000000 18 H 2.148291 1.081162 0.000000 19 H 1.082420 2.140420 2.483464 0.000000 20 H 2.150014 3.386408 4.287468 2.464445 0.000000 21 O 3.706472 4.149268 5.229178 4.597679 2.755077 22 C 4.291673 5.066717 6.132675 4.961285 2.649159 23 H 4.170147 5.018180 6.038318 4.741744 2.536668 24 H 4.309938 5.261299 6.293422 4.824307 2.396260 25 H 5.337789 6.018298 7.094687 6.041913 3.731286 26 O 4.141435 3.659422 4.524571 5.223793 4.532506 27 H 4.515372 4.298072 5.253328 5.577394 4.440605 28 H 4.592502 3.448213 3.769725 5.548909 5.901726 29 H 6.081792 4.793058 3.992909 6.411874 8.154012 30 H 8.487259 7.154168 6.417440 8.868504 10.519455 31 H 10.462219 9.092021 8.633147 11.078100 12.260507 32 H 10.456909 9.082306 8.643077 11.091611 12.238662 33 H 10.413905 9.041015 8.427158 10.910408 12.351659 21 22 23 24 25 21 O 0.000000 22 C 1.424656 0.000000 23 H 2.079792 1.092593 0.000000 24 H 2.090734 1.091812 1.787574 0.000000 25 H 2.015852 1.087669 1.785582 1.769785 0.000000 26 O 2.623687 4.006779 4.379907 4.686376 4.372662 27 H 2.056341 3.367851 3.851883 4.118102 3.560039 28 H 4.815498 6.181401 6.395011 6.749099 6.702466 29 H 8.384443 9.583608 9.634058 9.856491 10.384102 30 H 10.439180 11.717562 11.792407 12.078738 12.424487 31 H 11.494487 12.817451 12.867419 13.431614 13.300341 32 H 11.419935 12.801331 12.989717 13.324689 13.278076 33 H 11.889867 13.216013 13.290099 13.710738 13.800333 26 27 28 29 30 26 O 0.000000 27 H 0.968497 0.000000 28 H 2.407710 3.362766 0.000000 29 H 6.583183 7.537311 4.420803 0.000000 30 H 8.307223 9.270686 5.929014 2.479172 0.000000 31 H 8.996027 9.871232 6.718653 5.446289 3.636993 32 H 8.908140 9.781799 6.622486 5.234396 3.320040 33 H 9.502064 10.430115 7.113316 4.731222 2.422224 31 32 33 31 H 0.000000 32 H 1.760011 0.000000 33 H 1.765550 1.762370 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.563055 -0.709617 -0.022724 2 6 0 5.105005 -0.324566 0.013584 3 6 0 4.686143 0.965404 -0.314382 4 6 0 3.342178 1.307989 -0.290631 5 6 0 2.366790 0.363227 0.035725 6 6 0 2.780991 -0.921697 0.396792 7 6 0 4.128336 -1.252203 0.381881 8 1 0 4.429852 -2.249837 0.683380 9 1 0 2.061324 -1.659030 0.729484 10 7 0 1.018226 0.810757 0.015649 11 6 0 0.050110 -0.020679 -0.076727 12 6 0 -1.344789 0.412408 -0.014114 13 6 0 -2.369722 -0.530610 -0.128435 14 6 0 -3.713374 -0.129087 -0.078651 15 6 0 -4.035955 1.205306 0.094466 16 6 0 -3.013580 2.149869 0.219577 17 6 0 -1.690659 1.759965 0.163024 18 1 0 -0.891452 2.482112 0.256205 19 1 0 -3.268930 3.192197 0.360933 20 1 0 -5.068711 1.523771 0.135908 21 8 0 -4.605056 -1.163509 -0.256520 22 6 0 -5.957920 -0.971671 0.146720 23 1 0 -6.006450 -0.593869 1.170765 24 1 0 -6.486392 -0.291758 -0.524465 25 1 0 -6.428350 -1.950665 0.089374 26 8 0 -2.073294 -1.851119 -0.289780 27 1 0 -2.913706 -2.330694 -0.331025 28 1 0 0.209839 -1.087878 -0.246939 29 1 0 3.019589 2.313372 -0.530309 30 1 0 5.424583 1.713581 -0.580815 31 1 0 6.836012 -1.322896 0.838831 32 1 0 6.794848 -1.291367 -0.920416 33 1 0 7.207508 0.170442 -0.026675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4571325 0.1476044 0.1351084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1173.6804136923 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 3.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000063 0.000225 0.001658 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.045283500 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0041 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 -0.000123101 0.000155220 0.000486741 2 6 0.000636659 -0.000674185 -0.001596843 3 6 -0.000272560 0.000246313 -0.000441683 4 6 0.001409757 -0.000050432 0.000436041 5 6 0.000730247 0.000427629 0.012428691 6 6 -0.001615396 0.000899378 -0.002459962 7 6 -0.001145207 0.000309759 0.000090191 8 1 0.000114106 0.000340818 -0.000120793 9 1 0.000286793 0.000456337 0.000536194 10 7 -0.004109209 -0.000624155 -0.008276768 11 6 0.004877105 -0.000968310 -0.002687569 12 6 0.000144967 0.000469246 -0.000430718 13 6 0.000304110 0.000696373 -0.001208701 14 6 0.001175119 0.002387495 0.001147668 15 6 -0.001615340 0.000930943 0.001507356 16 6 0.000359315 -0.001084899 -0.001204393 17 6 -0.000199342 -0.001415370 0.002046230 18 1 0.000174417 -0.000002981 -0.000367193 19 1 0.000140215 -0.000145754 0.000170738 20 1 -0.000103158 0.000755142 0.000368408 21 8 -0.001574712 -0.001656185 -0.000194912 22 6 0.000402533 0.000404608 -0.000682716 23 1 -0.000341068 -0.000018001 0.000337280 24 1 0.001396911 -0.001286081 0.000140164 25 1 -0.000684313 0.000079032 -0.000250098 26 8 0.000239662 -0.000147315 0.000647098 27 1 0.000189906 0.000194635 -0.000201726 28 1 -0.001401820 -0.000398626 -0.000466053 29 1 0.000396253 0.000013267 0.000105971 30 1 0.000141671 -0.000195000 0.000225636 31 1 -0.000181559 0.000077248 -0.000076956 32 1 0.000094711 0.000076382 -0.000049893 33 1 0.000152327 -0.000252532 0.000042571 ------------------------------------------------------------------- Cartesian Forces: Max 0.012428691 RMS 0.001828770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009385436 RMS 0.001089472 Search for a local minimum. Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.00D-03 DEPred=-1.17D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 1.5729D+00 2.0658D+00 Trust test= 8.52D-01 RLast= 6.89D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00623 0.01573 0.01914 0.02175 Eigenvalues --- 0.02632 0.02658 0.02731 0.02762 0.02772 Eigenvalues --- 0.02801 0.02824 0.02831 0.02833 0.02841 Eigenvalues --- 0.02842 0.02846 0.02851 0.02855 0.02867 Eigenvalues --- 0.02872 0.02890 0.02975 0.03176 0.03427 Eigenvalues --- 0.05424 0.07051 0.07126 0.10182 0.10708 Eigenvalues --- 0.15697 0.15935 0.15991 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16011 0.16031 0.16108 0.16255 Eigenvalues --- 0.21800 0.22053 0.22135 0.22956 0.23507 Eigenvalues --- 0.23814 0.24706 0.24955 0.24983 0.24998 Eigenvalues --- 0.25007 0.25301 0.26009 0.28143 0.31241 Eigenvalues --- 0.31908 0.32003 0.32108 0.32146 0.32176 Eigenvalues --- 0.32628 0.33030 0.33203 0.33230 0.33244 Eigenvalues --- 0.33259 0.33280 0.33362 0.34379 0.42552 Eigenvalues --- 0.47824 0.49922 0.50288 0.50324 0.50631 Eigenvalues --- 0.52001 0.52631 0.53219 0.54981 0.56040 Eigenvalues --- 0.56175 0.56239 0.56532 0.56957 0.57551 Eigenvalues --- 0.58203 0.72136 0.87359 RFO step: Lambda=-5.65721324D-04 EMin= 3.08238143D-03 Quartic linear search produced a step of -0.07946. Iteration 1 RMS(Cart)= 0.02199316 RMS(Int)= 0.00021547 Iteration 2 RMS(Cart)= 0.00038621 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85060 -0.00041 -0.00006 -0.00022 -0.00028 2.85032 R2 2.06395 0.00020 0.00016 -0.00051 -0.00035 2.06360 R3 2.06838 0.00013 0.00013 -0.00047 -0.00035 2.06803 R4 2.06131 0.00028 0.00016 -0.00043 -0.00027 2.06104 R5 2.63685 0.00080 0.00009 0.00012 0.00021 2.63705 R6 2.63888 0.00121 -0.00019 0.00147 0.00129 2.64017 R7 2.62132 0.00090 0.00001 0.00104 0.00104 2.62237 R8 2.04933 0.00017 0.00015 -0.00043 -0.00028 2.04904 R9 2.63917 0.00093 -0.00040 0.00259 0.00219 2.64136 R10 2.04606 0.00022 0.00010 -0.00017 -0.00007 2.04599 R11 2.64086 0.00296 -0.00025 0.00383 0.00359 2.64445 R12 2.68535 -0.00939 0.00089 -0.01517 -0.01427 2.67107 R13 2.62175 0.00034 0.00015 -0.00013 0.00002 2.62177 R14 2.04603 0.00023 0.00020 -0.00044 -0.00025 2.04578 R15 2.05023 0.00023 0.00012 -0.00030 -0.00018 2.05005 R16 2.41786 -0.00288 -0.00038 -0.00050 -0.00089 2.41698 R17 2.76264 0.00177 0.00170 -0.00574 -0.00405 2.75859 R18 2.06439 0.00008 -0.00003 0.00066 0.00063 2.06502 R19 2.64078 0.00110 -0.00001 0.00168 0.00167 2.64244 R20 2.65028 0.00215 -0.00029 0.00303 0.00273 2.65301 R21 2.65175 0.00141 -0.00017 0.00142 0.00125 2.65300 R22 2.57561 -0.00028 -0.00028 0.00042 0.00013 2.57575 R23 2.61482 -0.00002 -0.00019 0.00045 0.00026 2.61508 R24 2.60259 -0.00215 0.00088 -0.00523 -0.00435 2.59823 R25 2.64096 0.00172 -0.00017 0.00172 0.00155 2.64251 R26 2.04381 0.00042 0.00023 0.00029 0.00052 2.04433 R27 2.60847 0.00012 0.00013 0.00013 0.00025 2.60872 R28 2.04548 0.00023 0.00016 -0.00056 -0.00040 2.04508 R29 2.04310 0.00021 0.00022 -0.00060 -0.00038 2.04272 R30 2.69221 -0.00085 0.00101 -0.00370 -0.00269 2.68952 R31 2.06470 0.00027 0.00017 -0.00023 -0.00006 2.06464 R32 2.06323 0.00108 0.00006 0.00178 0.00185 2.06507 R33 2.05540 0.00033 0.00019 -0.00037 -0.00017 2.05522 R34 1.83019 -0.00005 0.00017 -0.00059 -0.00042 1.82977 A1 1.94540 -0.00005 0.00002 -0.00026 -0.00024 1.94516 A2 1.93918 0.00005 -0.00003 0.00087 0.00084 1.94002 A3 1.94465 -0.00012 0.00000 -0.00052 -0.00052 1.94413 A4 1.87087 0.00000 -0.00000 0.00001 0.00001 1.87088 A5 1.88413 0.00011 0.00001 -0.00000 0.00000 1.88413 A6 1.87625 0.00002 0.00000 -0.00009 -0.00009 1.87616 A7 2.11820 -0.00001 -0.00021 0.00125 0.00104 2.11924 A8 2.10924 0.00013 0.00012 0.00017 0.00029 2.10954 A9 2.05574 -0.00013 0.00009 -0.00142 -0.00133 2.05441 A10 2.11196 0.00075 0.00034 0.00102 0.00136 2.11332 A11 2.08420 -0.00008 -0.00011 0.00054 0.00044 2.08463 A12 2.08697 -0.00066 -0.00024 -0.00153 -0.00177 2.08519 A13 2.11017 -0.00030 -0.00069 0.00176 0.00106 2.11123 A14 2.11088 0.00002 -0.00009 -0.00082 -0.00090 2.10997 A15 2.06212 0.00028 0.00078 -0.00093 -0.00015 2.06197 A16 2.06618 -0.00044 0.00064 -0.00363 -0.00300 2.06317 A17 2.03359 0.00114 0.00085 0.00657 0.00742 2.04101 A18 2.18278 -0.00069 -0.00153 -0.00272 -0.00425 2.17854 A19 2.09914 0.00031 -0.00004 0.00175 0.00170 2.10083 A20 2.10428 -0.00058 -0.00090 -0.00077 -0.00167 2.10261 A21 2.07897 0.00028 0.00096 -0.00080 0.00016 2.07913 A22 2.12211 -0.00017 -0.00033 0.00090 0.00056 2.12267 A23 2.08261 0.00010 0.00013 0.00001 0.00013 2.08274 A24 2.07826 0.00008 0.00022 -0.00085 -0.00063 2.07763 A25 2.11114 -0.00223 -0.00323 0.01184 0.00861 2.11975 A26 2.12511 0.00036 0.00018 0.00095 0.00112 2.12623 A27 2.13582 -0.00022 -0.00027 -0.00071 -0.00098 2.13484 A28 2.02149 -0.00012 0.00015 -0.00002 0.00013 2.02161 A29 2.09024 -0.00012 -0.00003 0.00044 0.00040 2.09064 A30 2.12394 0.00056 -0.00005 0.00090 0.00085 2.12479 A31 2.06901 -0.00044 0.00009 -0.00134 -0.00126 2.06775 A32 2.10168 -0.00025 -0.00029 -0.00012 -0.00041 2.10127 A33 2.09899 0.00015 0.00037 -0.00096 -0.00059 2.09840 A34 2.08252 0.00010 -0.00008 0.00108 0.00100 2.08352 A35 2.09857 0.00066 0.00025 0.00138 0.00162 2.10019 A36 1.98281 0.00197 0.00149 0.00526 0.00673 1.98954 A37 2.20129 -0.00262 -0.00178 -0.00625 -0.00805 2.19324 A38 2.08569 -0.00032 0.00007 -0.00109 -0.00101 2.08468 A39 2.10758 -0.00056 -0.00068 -0.00209 -0.00276 2.10481 A40 2.08991 0.00088 0.00060 0.00317 0.00378 2.09369 A41 2.10197 0.00010 -0.00030 0.00040 0.00009 2.10206 A42 2.08284 -0.00005 0.00028 -0.00030 -0.00003 2.08281 A43 2.09838 -0.00005 0.00003 -0.00010 -0.00007 2.09832 A44 2.10940 0.00025 0.00018 0.00082 0.00100 2.11041 A45 2.06051 -0.00047 -0.00014 -0.00123 -0.00137 2.05914 A46 2.11327 0.00022 -0.00004 0.00041 0.00037 2.11364 A47 2.06818 -0.00333 -0.00207 -0.00806 -0.01013 2.05805 A48 1.93267 0.00060 -0.00032 0.00464 0.00432 1.93699 A49 1.94926 -0.00192 -0.00031 -0.00858 -0.00889 1.94038 A50 1.84896 0.00056 0.00019 0.00337 0.00356 1.85252 A51 1.91702 -0.00008 -0.00019 -0.00246 -0.00265 1.91436 A52 1.91925 -0.00037 0.00013 -0.00315 -0.00303 1.91622 A53 1.89521 0.00125 0.00055 0.00643 0.00699 1.90220 A54 1.87137 0.00050 -0.00049 0.00262 0.00214 1.87351 D1 2.40580 0.00007 -0.00085 0.00396 0.00311 2.40891 D2 -0.73276 -0.00004 -0.00121 0.00148 0.00027 -0.73249 D3 -1.79195 0.00008 -0.00086 0.00439 0.00353 -1.78842 D4 1.35268 -0.00003 -0.00121 0.00190 0.00069 1.35336 D5 0.29980 0.00005 -0.00087 0.00450 0.00363 0.30343 D6 -2.83876 -0.00006 -0.00123 0.00202 0.00079 -2.83797 D7 3.13092 -0.00003 0.00049 -0.00266 -0.00217 3.12876 D8 -0.02288 0.00000 0.00026 0.00013 0.00039 -0.02249 D9 -0.01361 0.00007 0.00084 -0.00024 0.00059 -0.01302 D10 3.11577 0.00011 0.00061 0.00254 0.00315 3.11892 D11 -3.12058 0.00002 0.00023 -0.00101 -0.00079 -3.12136 D12 0.04312 -0.00018 -0.00033 -0.00442 -0.00475 0.03837 D13 0.02394 -0.00008 -0.00012 -0.00342 -0.00354 0.02041 D14 -3.09555 -0.00029 -0.00067 -0.00682 -0.00749 -3.10304 D15 -0.02331 0.00011 -0.00085 0.00682 0.00598 -0.01733 D16 3.12479 0.00005 -0.00053 0.00404 0.00353 3.12832 D17 3.13051 0.00008 -0.00062 0.00402 0.00340 3.13391 D18 -0.00458 0.00002 -0.00030 0.00124 0.00095 -0.00362 D19 0.04939 -0.00032 0.00014 -0.00968 -0.00954 0.03985 D20 -3.12867 -0.00030 -0.00092 -0.00347 -0.00436 -3.13303 D21 -3.09853 -0.00027 -0.00018 -0.00698 -0.00716 -3.10569 D22 0.00660 -0.00024 -0.00124 -0.00077 -0.00198 0.00461 D23 -0.03900 0.00030 0.00056 0.00603 0.00659 -0.03241 D24 3.05934 0.00043 0.00102 0.01091 0.01192 3.07127 D25 -3.14072 0.00023 0.00164 -0.00097 0.00069 -3.14002 D26 -0.04238 0.00037 0.00210 0.00391 0.00603 -0.03635 D27 2.79424 -0.00155 -0.01885 -0.00915 -0.02800 2.76624 D28 -0.38655 -0.00152 -0.01992 -0.00248 -0.02239 -0.40894 D29 0.00255 -0.00011 -0.00060 0.00053 -0.00007 0.00248 D30 3.12209 0.00009 -0.00004 0.00394 0.00388 3.12598 D31 -3.09641 -0.00022 -0.00101 -0.00429 -0.00529 -3.10171 D32 0.02313 -0.00002 -0.00046 -0.00088 -0.00134 0.02179 D33 3.07304 0.00116 0.00219 0.00213 0.00431 3.07736 D34 -0.11262 0.00184 0.00465 0.00833 0.01297 -0.09964 D35 3.13424 0.00020 0.00029 0.00155 0.00185 3.13608 D36 -0.01065 0.00019 0.00091 0.00045 0.00136 -0.00929 D37 0.03399 -0.00044 -0.00202 -0.00424 -0.00626 0.02773 D38 -3.11090 -0.00044 -0.00139 -0.00535 -0.00674 -3.11764 D39 -3.13459 -0.00015 0.00053 -0.00538 -0.00484 -3.13944 D40 0.00685 -0.00022 0.00046 -0.00702 -0.00654 0.00030 D41 0.01019 -0.00015 -0.00007 -0.00432 -0.00437 0.00582 D42 -3.13156 -0.00022 -0.00014 -0.00596 -0.00608 -3.13763 D43 3.14150 0.00005 -0.00082 0.00136 0.00054 -3.14114 D44 -0.00272 0.00009 -0.00022 0.00232 0.00210 -0.00061 D45 -0.00335 0.00005 -0.00021 0.00027 0.00007 -0.00329 D46 3.13562 0.00009 0.00039 0.00124 0.00162 3.13724 D47 -0.00851 0.00013 0.00046 0.00541 0.00586 -0.00265 D48 3.10043 0.00050 -0.00063 0.01773 0.01716 3.11758 D49 3.13324 0.00020 0.00054 0.00703 0.00755 3.14079 D50 -0.04101 0.00057 -0.00056 0.01935 0.01885 -0.02217 D51 3.12371 0.00020 0.00399 0.00093 0.00492 3.12864 D52 -0.01803 0.00013 0.00392 -0.00069 0.00324 -0.01479 D53 -0.00021 -0.00001 -0.00058 -0.00237 -0.00295 -0.00315 D54 -3.13957 -0.00001 -0.00116 -0.00184 -0.00301 3.14060 D55 -3.10475 -0.00054 0.00057 -0.01660 -0.01598 -3.12072 D56 0.03907 -0.00053 -0.00001 -0.01607 -0.01604 0.02303 D57 2.83110 0.00095 -0.03077 0.06497 0.03421 2.86531 D58 -0.34543 0.00143 -0.03188 0.07833 0.04645 -0.29898 D59 0.00707 -0.00008 0.00030 -0.00168 -0.00136 0.00571 D60 -3.13514 -0.00007 -0.00027 -0.00081 -0.00108 -3.13622 D61 -3.13672 -0.00009 0.00088 -0.00221 -0.00131 -3.13803 D62 0.00425 -0.00008 0.00031 -0.00135 -0.00103 0.00322 D63 -0.00529 0.00006 0.00009 0.00273 0.00282 -0.00247 D64 3.13900 0.00002 -0.00053 0.00175 0.00121 3.14022 D65 3.13693 0.00006 0.00067 0.00186 0.00253 3.13947 D66 -0.00196 0.00001 0.00005 0.00087 0.00093 -0.00103 D67 -0.88436 0.00015 -0.00678 -0.00982 -0.01660 -0.90096 D68 1.25806 -0.00088 -0.00748 -0.01571 -0.02318 1.23488 D69 -2.96470 -0.00006 -0.00688 -0.01055 -0.01743 -2.98213 Item Value Threshold Converged? Maximum Force 0.009385 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.093875 0.001800 NO RMS Displacement 0.021904 0.001200 NO Predicted change in Energy=-2.889719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747517 -0.338828 -0.333633 2 6 0 0.366128 -0.201589 1.119209 3 6 0 0.943780 -1.006215 2.102180 4 6 0 0.598771 -0.863679 3.438726 5 6 0 -0.323647 0.105145 3.843976 6 6 0 -0.927394 0.896233 2.860137 7 6 0 -0.582277 0.740457 1.525428 8 1 0 -1.074428 1.354971 0.779077 9 1 0 -1.694313 1.612591 3.125937 10 7 0 -0.604649 0.183019 5.227042 11 6 0 -1.089083 1.244505 5.750908 12 6 0 -1.456020 1.307952 7.162398 13 6 0 -1.976105 2.492862 7.692307 14 6 0 -2.330807 2.568870 9.048539 15 6 0 -2.172279 1.470291 9.874983 16 6 0 -1.659009 0.281433 9.347188 17 6 0 -1.305967 0.202681 8.014944 18 1 0 -0.907030 -0.710464 7.596024 19 1 0 -1.540453 -0.578142 9.993916 20 1 0 -2.443342 1.524377 10.920888 21 8 0 -2.799539 3.802134 9.435542 22 6 0 -3.497374 3.891568 10.672722 23 1 0 -4.299022 3.151026 10.724118 24 1 0 -2.818939 3.758975 11.519086 25 1 0 -3.918658 4.893524 10.710492 26 8 0 -2.141287 3.586453 6.895681 27 1 0 -2.519914 4.288707 7.444347 28 1 0 -1.224073 2.167624 5.181916 29 1 0 1.039809 -1.497853 4.197365 30 1 0 1.667474 -1.761101 1.815587 31 1 0 -0.128263 -0.282170 -0.983467 32 1 0 1.429880 0.460007 -0.639991 33 1 0 1.247657 -1.288857 -0.525571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508325 0.000000 3 C 2.533202 1.395469 0.000000 4 C 3.811600 2.423354 1.387697 0.000000 5 C 4.335542 2.827407 2.423911 1.397748 0.000000 6 C 3.811938 2.430893 2.774004 2.400257 1.399382 7 C 2.527710 1.397117 2.390053 2.762035 2.417886 8 H 2.725172 2.147969 3.376235 3.846522 3.394015 9 H 4.662532 3.400533 3.855613 3.389393 2.160254 10 N 5.746459 4.238470 3.684654 2.396220 1.413471 11 C 6.549938 5.065715 4.744628 3.555204 2.349559 12 C 7.984858 6.489921 6.059721 4.775340 3.706878 13 C 8.936012 7.480089 7.212405 5.999108 4.820940 14 C 10.293490 8.821744 8.470894 7.199640 6.098041 15 C 10.770979 9.268348 8.732661 7.385901 6.454000 16 C 9.994719 8.487292 7.805299 6.427968 5.665652 17 C 8.614451 7.107073 6.440774 5.070199 4.286192 18 H 8.108952 6.620348 5.804764 4.424255 3.883738 19 H 10.580659 9.085002 8.284573 6.901327 6.306287 20 H 11.845563 10.341421 9.779883 8.422589 7.522634 21 O 11.187760 9.757696 9.534718 8.323468 7.145865 22 C 12.532167 11.088290 10.824338 9.577132 8.428601 23 H 12.645968 11.191869 10.913635 9.653142 8.509839 24 H 13.038350 11.575325 11.204607 9.916748 8.859135 25 H 13.081414 11.675284 11.513177 10.316546 9.110528 26 O 8.718716 7.348742 7.320374 6.265949 4.973552 27 H 9.622223 8.276434 8.280828 7.233137 5.940409 28 H 6.371087 4.964624 4.925201 3.943382 2.618143 29 H 4.686013 3.407226 2.154236 1.082693 2.133893 30 H 2.736481 2.147213 1.084308 2.140578 3.400265 31 H 1.092009 2.161519 3.345853 4.519129 4.846895 32 H 1.094354 2.159644 3.147316 4.367931 4.827705 33 H 1.090658 2.159756 2.660320 4.039491 4.848214 6 7 8 9 10 6 C 0.000000 7 C 1.387379 0.000000 8 H 2.136087 1.084841 0.000000 9 H 1.082582 2.135152 2.440979 0.000000 10 N 2.493006 3.743419 4.623695 2.765084 0.000000 11 C 2.916161 4.285511 4.973080 2.718872 1.279010 12 C 4.354126 5.732444 6.394889 4.054948 2.394976 13 C 5.196045 6.560798 7.064033 4.658971 3.646066 14 C 6.562286 7.937106 8.451984 6.032977 4.824494 15 C 7.147542 8.530876 9.162646 6.767446 5.071281 16 C 6.557063 7.908855 8.654868 6.362169 4.254052 17 C 5.215014 6.551850 7.330699 5.103043 2.874827 18 H 5.001052 6.250022 7.124942 5.098830 2.549866 19 H 7.310296 8.623925 9.426948 7.210555 4.917131 20 H 8.226079 9.610035 10.235182 7.831353 6.131877 21 O 7.428670 8.766985 9.159640 6.769545 5.968836 22 C 8.752903 10.104468 10.497104 8.086947 7.195597 23 H 8.848399 10.209845 10.607905 8.178242 7.257775 24 H 9.314002 10.676484 11.143175 8.735943 7.568379 25 H 9.303444 10.618135 10.919890 8.557903 7.952341 26 O 4.999643 6.274537 6.597768 4.278654 4.090107 27 H 5.921147 7.167853 7.424423 5.147026 5.043943 28 H 2.663665 3.977262 4.479708 2.180880 2.079515 29 H 3.374865 3.844534 4.928823 4.277644 2.567062 30 H 3.858219 3.376887 4.278117 4.939679 4.536538 31 H 4.098846 2.747080 2.584961 4.788511 6.246101 32 H 4.242396 2.969253 3.014345 5.027051 6.215956 33 H 4.579136 3.416631 3.752867 5.514263 6.220130 11 12 13 14 15 11 C 0.000000 12 C 1.459785 0.000000 13 C 2.472697 1.398322 0.000000 14 C 3.764331 2.431603 1.403908 0.000000 15 C 4.269928 2.810249 2.418308 1.383841 0.000000 16 C 3.766371 2.422448 2.780216 2.402680 1.398356 17 C 2.501658 1.403914 2.407926 2.778032 2.411862 18 H 2.694346 2.136217 3.378385 3.858881 3.398559 19 H 4.639923 3.403229 3.862416 3.379656 2.146958 20 H 5.351732 3.892029 3.402941 2.146932 1.081812 21 O 4.800380 3.632240 2.330473 1.374926 2.454395 22 C 6.085314 4.812958 3.626777 2.397578 2.873124 23 H 6.218629 4.915835 3.875694 2.649593 2.840587 24 H 6.525859 5.181293 4.117967 2.785359 2.891248 25 H 6.776378 5.613366 4.318116 3.269155 3.932739 26 O 2.811112 2.394221 1.363026 2.388764 3.654496 27 H 3.765923 3.177462 1.892689 2.359457 3.737955 28 H 1.092759 2.171439 2.640719 4.041860 4.838414 29 H 3.803446 4.784676 6.102143 7.171692 7.166780 30 H 5.667366 6.911128 8.118356 9.330085 9.494181 31 H 6.971781 8.405150 9.294320 10.659305 11.187273 32 H 6.914058 8.362099 9.228240 10.604606 11.160686 33 H 7.160480 8.553254 9.603518 10.924790 11.290722 16 17 18 19 20 16 C 0.000000 17 C 1.380477 0.000000 18 H 2.148466 1.080961 0.000000 19 H 1.082211 2.140326 2.483670 0.000000 20 H 2.153281 3.388955 4.290628 2.468820 0.000000 21 O 3.701885 4.147881 5.227710 4.591720 2.742499 22 C 4.262593 5.047171 6.111844 4.926319 2.603106 23 H 4.135235 4.999074 6.016783 4.695699 2.475531 24 H 4.260971 5.216831 6.246735 4.771923 2.343574 25 H 5.313755 6.008006 7.083395 6.009032 3.684015 26 O 4.143143 3.660658 4.525192 5.225314 4.532735 27 H 4.518873 4.300565 5.255103 5.580848 4.442265 28 H 4.593080 3.448733 3.769857 5.549295 5.902219 29 H 6.080308 4.792534 3.995128 6.411210 8.153035 30 H 8.483068 7.150512 6.414465 8.864268 10.516639 31 H 10.458646 9.088095 8.625404 11.071803 12.261194 32 H 10.455471 9.080692 8.640781 11.089661 12.238818 33 H 10.410855 9.038035 8.422442 10.905882 12.351485 21 22 23 24 25 21 O 0.000000 22 C 1.423231 0.000000 23 H 2.081543 1.092558 0.000000 24 H 2.084081 1.092789 1.786679 0.000000 25 H 2.017190 1.087576 1.783581 1.774939 0.000000 26 O 2.632624 4.024687 4.416147 4.675987 4.406843 27 H 2.068768 3.396403 3.900826 4.119895 3.604163 28 H 4.821520 6.187797 6.413922 6.725751 6.727293 29 H 8.382657 9.568810 9.628795 9.804681 10.385418 30 H 10.438750 11.707995 11.793642 12.031502 12.434156 31 H 11.505347 12.831124 12.893782 13.412101 13.338050 32 H 11.426905 12.807455 13.007877 13.295819 13.307756 33 H 11.896292 13.219451 13.305402 13.678142 13.826126 26 27 28 29 30 26 O 0.000000 27 H 0.968274 0.000000 28 H 2.406522 3.361070 0.000000 29 H 6.576506 7.529860 4.419301 0.000000 30 H 8.301226 9.263765 5.926896 2.477121 0.000000 31 H 9.005525 9.881345 6.724154 5.448239 3.639590 32 H 8.905854 9.778361 6.622236 5.233105 3.319584 33 H 9.504134 10.431846 7.115625 4.732125 2.424929 31 32 33 31 H 0.000000 32 H 1.759719 0.000000 33 H 1.765288 1.762050 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.565789 -0.700577 -0.023278 2 6 0 5.107252 -0.318033 0.013806 3 6 0 4.682689 0.965391 -0.332467 4 6 0 3.337461 1.305356 -0.310372 5 6 0 2.363871 0.365634 0.039981 6 6 0 2.785242 -0.914919 0.415349 7 6 0 4.133203 -1.242841 0.398375 8 1 0 4.437175 -2.237254 0.707607 9 1 0 2.068142 -1.650970 0.755908 10 7 0 1.019035 0.800447 0.024050 11 6 0 0.050574 -0.029048 -0.075386 12 6 0 -1.342434 0.402991 -0.013391 13 6 0 -2.368096 -0.539815 -0.133552 14 6 0 -3.712175 -0.138117 -0.078364 15 6 0 -4.036281 1.195522 0.098776 16 6 0 -3.013397 2.140425 0.226312 17 6 0 -1.690270 1.750754 0.169687 18 1 0 -0.891075 2.472238 0.265740 19 1 0 -3.268828 3.182226 0.369794 20 1 0 -5.070536 1.509927 0.141016 21 8 0 -4.610152 -1.166621 -0.240351 22 6 0 -5.963170 -0.935341 0.135730 23 1 0 -6.024418 -0.538617 1.151871 24 1 0 -6.453732 -0.248070 -0.557952 25 1 0 -6.459904 -1.901630 0.087113 26 8 0 -2.070995 -1.858616 -0.307720 27 1 0 -2.909979 -2.339599 -0.355836 28 1 0 0.210861 -1.096772 -0.243895 29 1 0 3.012563 2.305542 -0.567847 30 1 0 5.416967 1.711602 -0.614829 31 1 0 6.843089 -1.301985 0.844995 32 1 0 6.796174 -1.293040 -0.914076 33 1 0 7.207892 0.180864 -0.040624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4653548 0.1474826 0.1351413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1173.9082004807 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 3.36D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000831 -0.000008 -0.000050 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.045703891 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0041 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 -0.000188902 0.000000896 0.000586196 2 6 0.000311517 -0.000279140 -0.000970837 3 6 -0.000227038 0.000524026 -0.000034000 4 6 0.000493837 -0.000105842 0.000575505 5 6 0.000998214 0.001736814 0.007411951 6 6 -0.000935352 0.000358777 -0.002169910 7 6 -0.000809641 0.000158595 0.000170782 8 1 -0.000016094 0.000253463 -0.000227281 9 1 -0.000014974 0.000319173 0.000530350 10 7 -0.003158055 -0.001767937 -0.004146479 11 6 0.004169733 -0.000615475 -0.004233092 12 6 -0.000432857 0.000527881 0.001826084 13 6 0.000750927 0.000362728 -0.000848556 14 6 0.000912976 0.000797807 0.000940005 15 6 -0.001052829 0.000155453 0.000588945 16 6 0.000386428 -0.000535241 -0.001193301 17 6 -0.000309289 -0.000709653 0.001735974 18 1 0.000169225 -0.000168097 -0.000360304 19 1 0.000148132 -0.000294805 0.000222908 20 1 0.000101565 0.000107054 -0.000093898 21 8 -0.001793972 -0.000794346 -0.001047965 22 6 0.000947229 0.001003878 0.000566703 23 1 -0.000298402 -0.000219396 -0.000122358 24 1 0.000346019 -0.000438074 0.000237549 25 1 -0.000196267 0.000225207 -0.000164309 26 8 -0.000046172 -0.000057432 0.000767561 27 1 -0.000018476 0.000189882 -0.000233929 28 1 -0.000922220 -0.000311183 -0.000382550 29 1 0.000342231 -0.000112574 0.000126903 30 1 0.000234985 -0.000235413 0.000124272 31 1 -0.000265374 0.000072887 -0.000156570 32 1 0.000163017 0.000187709 -0.000016986 33 1 0.000209879 -0.000337622 -0.000009362 ------------------------------------------------------------------- Cartesian Forces: Max 0.007411951 RMS 0.001268652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005893909 RMS 0.000743938 Search for a local minimum. Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -4.20D-04 DEPred=-2.89D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 2.6453D+00 2.8445D-01 Trust test= 1.45D+00 RLast= 9.48D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00623 0.01245 0.01914 0.02160 Eigenvalues --- 0.02259 0.02639 0.02672 0.02763 0.02772 Eigenvalues --- 0.02780 0.02822 0.02828 0.02832 0.02841 Eigenvalues --- 0.02842 0.02846 0.02853 0.02857 0.02864 Eigenvalues --- 0.02871 0.02889 0.02955 0.03086 0.03351 Eigenvalues --- 0.04637 0.07055 0.07121 0.10215 0.10660 Eigenvalues --- 0.15718 0.15819 0.15951 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16016 0.16028 0.16131 0.16459 Eigenvalues --- 0.21845 0.21976 0.22085 0.22960 0.23490 Eigenvalues --- 0.23874 0.24816 0.24940 0.24970 0.25000 Eigenvalues --- 0.25024 0.25740 0.27517 0.31232 0.31641 Eigenvalues --- 0.31962 0.32085 0.32146 0.32175 0.32481 Eigenvalues --- 0.32750 0.33033 0.33203 0.33230 0.33243 Eigenvalues --- 0.33260 0.33280 0.33750 0.35859 0.42799 Eigenvalues --- 0.47798 0.49914 0.50246 0.50325 0.51217 Eigenvalues --- 0.51930 0.52630 0.53214 0.54311 0.55330 Eigenvalues --- 0.56160 0.56278 0.56478 0.56637 0.57125 Eigenvalues --- 0.58031 0.63662 0.81904 RFO step: Lambda=-4.28205525D-04 EMin= 3.04251470D-03 Quartic linear search produced a step of 0.81466. Iteration 1 RMS(Cart)= 0.04837905 RMS(Int)= 0.00067152 Iteration 2 RMS(Cart)= 0.00130560 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85032 -0.00040 -0.00023 -0.00095 -0.00118 2.84914 R2 2.06360 0.00031 -0.00029 0.00035 0.00007 2.06366 R3 2.06803 0.00024 -0.00028 0.00027 -0.00001 2.06802 R4 2.06104 0.00039 -0.00022 0.00054 0.00032 2.06137 R5 2.63705 0.00057 0.00017 0.00095 0.00112 2.63818 R6 2.64017 0.00069 0.00105 0.00123 0.00228 2.64245 R7 2.62237 0.00031 0.00085 0.00061 0.00146 2.62383 R8 2.04904 0.00029 -0.00023 0.00041 0.00018 2.04922 R9 2.64136 0.00015 0.00178 0.00091 0.00269 2.64405 R10 2.04599 0.00029 -0.00006 0.00042 0.00036 2.04635 R11 2.64445 0.00210 0.00292 0.00402 0.00694 2.65139 R12 2.67107 -0.00589 -0.01163 -0.01082 -0.02245 2.64862 R13 2.62177 0.00002 0.00001 0.00010 0.00012 2.62188 R14 2.04578 0.00035 -0.00020 0.00058 0.00038 2.04617 R15 2.05005 0.00031 -0.00015 0.00040 0.00025 2.05030 R16 2.41698 -0.00246 -0.00072 -0.00181 -0.00253 2.41444 R17 2.75859 0.00283 -0.00330 0.00359 0.00029 2.75889 R18 2.06502 0.00005 0.00051 0.00043 0.00094 2.06596 R19 2.64244 0.00033 0.00136 0.00071 0.00207 2.64451 R20 2.65301 0.00118 0.00223 0.00207 0.00429 2.65731 R21 2.65300 0.00051 0.00102 0.00018 0.00120 2.65420 R22 2.57575 -0.00020 0.00011 -0.00013 -0.00002 2.57573 R23 2.61508 0.00045 0.00021 0.00208 0.00230 2.61738 R24 2.59823 -0.00001 -0.00355 0.00154 -0.00201 2.59622 R25 2.64251 0.00115 0.00126 0.00204 0.00330 2.64581 R26 2.04433 -0.00011 0.00042 -0.00161 -0.00118 2.04314 R27 2.60872 -0.00044 0.00021 -0.00072 -0.00051 2.60821 R28 2.04508 0.00038 -0.00032 0.00052 0.00020 2.04528 R29 2.04272 0.00034 -0.00031 0.00047 0.00017 2.04289 R30 2.68952 0.00009 -0.00219 0.00116 -0.00103 2.68848 R31 2.06464 0.00036 -0.00005 0.00066 0.00061 2.06525 R32 2.06507 0.00045 0.00150 -0.00004 0.00146 2.06653 R33 2.05522 0.00028 -0.00014 -0.00018 -0.00033 2.05490 R34 1.82977 0.00001 -0.00034 -0.00016 -0.00050 1.82927 A1 1.94516 -0.00002 -0.00019 0.00008 -0.00011 1.94505 A2 1.94002 -0.00007 0.00069 -0.00022 0.00046 1.94048 A3 1.94413 -0.00005 -0.00043 -0.00022 -0.00065 1.94348 A4 1.87088 0.00003 0.00001 0.00004 0.00004 1.87093 A5 1.88413 0.00008 0.00000 0.00042 0.00042 1.88456 A6 1.87616 0.00003 -0.00007 -0.00008 -0.00015 1.87601 A7 2.11924 -0.00018 0.00085 -0.00042 0.00043 2.11967 A8 2.10954 0.00012 0.00024 0.00051 0.00076 2.11029 A9 2.05441 0.00007 -0.00108 -0.00010 -0.00119 2.05322 A10 2.11332 0.00058 0.00111 0.00206 0.00316 2.11648 A11 2.08463 -0.00008 0.00035 0.00015 0.00051 2.08514 A12 2.08519 -0.00050 -0.00144 -0.00223 -0.00367 2.08152 A13 2.11123 -0.00042 0.00087 -0.00135 -0.00050 2.11074 A14 2.10997 0.00006 -0.00074 -0.00064 -0.00137 2.10860 A15 2.06197 0.00036 -0.00012 0.00198 0.00186 2.06384 A16 2.06317 -0.00003 -0.00245 -0.00077 -0.00323 2.05994 A17 2.04101 0.00009 0.00605 0.00411 0.01016 2.05117 A18 2.17854 -0.00007 -0.00346 -0.00350 -0.00696 2.17157 A19 2.10083 0.00018 0.00138 0.00158 0.00296 2.10379 A20 2.10261 -0.00052 -0.00136 -0.00425 -0.00562 2.09699 A21 2.07913 0.00034 0.00013 0.00267 0.00280 2.08193 A22 2.12267 -0.00037 0.00046 -0.00140 -0.00095 2.12173 A23 2.08274 0.00014 0.00011 0.00056 0.00066 2.08340 A24 2.07763 0.00023 -0.00051 0.00089 0.00037 2.07799 A25 2.11975 -0.00374 0.00702 -0.00824 -0.00122 2.11853 A26 2.12623 0.00033 0.00092 0.00142 0.00230 2.12853 A27 2.13484 -0.00029 -0.00079 -0.00174 -0.00256 2.13228 A28 2.02161 -0.00004 0.00010 0.00050 0.00057 2.02218 A29 2.09064 -0.00024 0.00033 -0.00041 -0.00008 2.09056 A30 2.12479 0.00035 0.00070 0.00074 0.00144 2.12624 A31 2.06775 -0.00012 -0.00102 -0.00033 -0.00136 2.06638 A32 2.10127 0.00011 -0.00033 0.00108 0.00074 2.10201 A33 2.09840 0.00032 -0.00048 0.00119 0.00071 2.09911 A34 2.08352 -0.00043 0.00081 -0.00227 -0.00145 2.08207 A35 2.10019 -0.00004 0.00132 -0.00115 0.00014 2.10033 A36 1.98954 -0.00052 0.00548 -0.00508 0.00038 1.98991 A37 2.19324 0.00056 -0.00655 0.00619 -0.00039 2.19285 A38 2.08468 -0.00009 -0.00082 0.00040 -0.00042 2.08426 A39 2.10481 -0.00004 -0.00225 0.00010 -0.00216 2.10266 A40 2.09369 0.00013 0.00308 -0.00049 0.00258 2.09627 A41 2.10206 0.00008 0.00008 -0.00005 0.00002 2.10208 A42 2.08281 0.00000 -0.00002 0.00060 0.00058 2.08339 A43 2.09832 -0.00008 -0.00006 -0.00054 -0.00060 2.09772 A44 2.11041 0.00006 0.00082 0.00007 0.00088 2.11129 A45 2.05914 -0.00030 -0.00112 -0.00159 -0.00270 2.05643 A46 2.11364 0.00024 0.00030 0.00151 0.00182 2.11546 A47 2.05805 0.00080 -0.00825 0.00891 0.00066 2.05870 A48 1.93699 -0.00022 0.00352 -0.00180 0.00172 1.93871 A49 1.94038 -0.00015 -0.00724 0.00394 -0.00330 1.93708 A50 1.85252 -0.00004 0.00290 -0.00189 0.00101 1.85353 A51 1.91436 0.00002 -0.00216 -0.00070 -0.00286 1.91150 A52 1.91622 -0.00000 -0.00247 -0.00184 -0.00431 1.91191 A53 1.90220 0.00040 0.00569 0.00228 0.00798 1.91018 A54 1.87351 0.00055 0.00174 0.00369 0.00543 1.87894 D1 2.40891 0.00005 0.00254 0.00154 0.00408 2.41299 D2 -0.73249 0.00001 0.00022 0.00178 0.00199 -0.73050 D3 -1.78842 0.00004 0.00288 0.00149 0.00437 -1.78404 D4 1.35336 -0.00000 0.00056 0.00173 0.00229 1.35565 D5 0.30343 0.00000 0.00296 0.00110 0.00406 0.30750 D6 -2.83797 -0.00004 0.00064 0.00134 0.00198 -2.83600 D7 3.12876 0.00007 -0.00177 0.00413 0.00237 3.13112 D8 -0.02249 0.00001 0.00032 0.00177 0.00210 -0.02039 D9 -0.01302 0.00011 0.00048 0.00390 0.00439 -0.00863 D10 3.11892 0.00005 0.00257 0.00154 0.00412 3.12305 D11 -3.12136 0.00003 -0.00064 -0.00054 -0.00119 -3.12255 D12 0.03837 -0.00009 -0.00387 -0.00363 -0.00751 0.03087 D13 0.02041 -0.00001 -0.00288 -0.00031 -0.00320 0.01721 D14 -3.10304 -0.00013 -0.00610 -0.00340 -0.00952 -3.11256 D15 -0.01733 -0.00008 0.00487 -0.00423 0.00066 -0.01668 D16 3.12832 -0.00003 0.00288 -0.00113 0.00176 3.13007 D17 3.13391 -0.00003 0.00277 -0.00188 0.00090 3.13481 D18 -0.00362 0.00002 0.00078 0.00122 0.00200 -0.00162 D19 0.03985 -0.00005 -0.00777 0.00077 -0.00699 0.03286 D20 -3.13303 -0.00021 -0.00355 -0.00489 -0.00844 -3.14147 D21 -3.10569 -0.00010 -0.00584 -0.00225 -0.00807 -3.11376 D22 0.00461 -0.00026 -0.00162 -0.00791 -0.00951 -0.00490 D23 -0.03241 0.00014 0.00536 0.00275 0.00811 -0.02430 D24 3.07127 0.00013 0.00971 0.00293 0.01262 3.08389 D25 -3.14002 0.00030 0.00057 0.00874 0.00933 -3.13070 D26 -0.03635 0.00030 0.00491 0.00892 0.01384 -0.02251 D27 2.76624 -0.00134 -0.02281 -0.05144 -0.07425 2.69199 D28 -0.40894 -0.00151 -0.01824 -0.05745 -0.07569 -0.48463 D29 0.00248 -0.00012 -0.00006 -0.00304 -0.00310 -0.00063 D30 3.12598 -0.00000 0.00316 0.00004 0.00320 3.12918 D31 -3.10171 -0.00009 -0.00431 -0.00307 -0.00739 -3.10910 D32 0.02179 0.00003 -0.00109 0.00001 -0.00109 0.02070 D33 3.07736 0.00083 0.00351 0.00927 0.01279 3.09015 D34 -0.09964 0.00125 0.01057 0.01564 0.02620 -0.07344 D35 3.13608 0.00009 0.00151 -0.00144 0.00008 3.13616 D36 -0.00929 0.00008 0.00111 -0.00137 -0.00026 -0.00955 D37 0.02773 -0.00030 -0.00510 -0.00738 -0.01248 0.01526 D38 -3.11764 -0.00031 -0.00549 -0.00731 -0.01281 -3.13046 D39 -3.13944 -0.00009 -0.00395 -0.00413 -0.00808 3.13567 D40 0.00030 -0.00006 -0.00533 -0.00061 -0.00593 -0.00563 D41 0.00582 -0.00008 -0.00356 -0.00420 -0.00776 -0.00194 D42 -3.13763 -0.00005 -0.00495 -0.00068 -0.00561 3.13994 D43 -3.14114 0.00005 0.00044 -0.00001 0.00044 -3.14070 D44 -0.00061 0.00006 0.00171 0.00146 0.00317 0.00256 D45 -0.00329 0.00004 0.00005 0.00006 0.00011 -0.00318 D46 3.13724 0.00005 0.00132 0.00153 0.00284 3.14009 D47 -0.00265 0.00005 0.00478 0.00529 0.01007 0.00742 D48 3.11758 0.00016 0.01398 0.00347 0.01750 3.13509 D49 3.14079 0.00001 0.00615 0.00180 0.00794 -3.13446 D50 -0.02217 0.00013 0.01535 -0.00002 0.01537 -0.00679 D51 3.12864 -0.00003 0.00401 -0.00360 0.00040 3.12904 D52 -0.01479 0.00001 0.00264 -0.00012 0.00253 -0.01227 D53 -0.00315 0.00003 -0.00240 -0.00214 -0.00454 -0.00769 D54 3.14060 -0.00004 -0.00245 -0.00725 -0.00971 3.13090 D55 -3.12072 -0.00008 -0.01301 0.00007 -0.01291 -3.13363 D56 0.02303 -0.00016 -0.01307 -0.00504 -0.01807 0.00496 D57 2.86531 0.00099 0.02787 0.02675 0.05462 2.91993 D58 -0.29898 0.00110 0.03784 0.02470 0.06253 -0.23645 D59 0.00571 -0.00007 -0.00111 -0.00202 -0.00312 0.00259 D60 -3.13622 -0.00008 -0.00088 -0.00306 -0.00394 -3.14017 D61 -3.13803 -0.00000 -0.00107 0.00306 0.00202 -3.13601 D62 0.00322 -0.00001 -0.00084 0.00202 0.00120 0.00442 D63 -0.00247 0.00004 0.00230 0.00307 0.00536 0.00289 D64 3.14022 0.00003 0.00099 0.00156 0.00254 -3.14043 D65 3.13947 0.00005 0.00206 0.00412 0.00619 -3.13753 D66 -0.00103 0.00004 0.00076 0.00261 0.00337 0.00234 D67 -0.90096 -0.00016 -0.01352 -0.03378 -0.04730 -0.94826 D68 1.23488 -0.00040 -0.01889 -0.03319 -0.05207 1.18281 D69 -2.98213 -0.00002 -0.01420 -0.02946 -0.04367 -3.02580 Item Value Threshold Converged? Maximum Force 0.005894 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.150747 0.001800 NO RMS Displacement 0.048361 0.001200 NO Predicted change in Energy=-3.324174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755681 -0.321238 -0.328831 2 6 0 0.369705 -0.194129 1.123074 3 6 0 0.986552 -0.964098 2.110820 4 6 0 0.636752 -0.835140 3.448303 5 6 0 -0.334315 0.087728 3.852066 6 6 0 -0.972051 0.849606 2.861411 7 6 0 -0.621796 0.705512 1.526664 8 1 0 -1.138590 1.298346 0.779241 9 1 0 -1.766081 1.535179 3.129607 10 7 0 -0.631767 0.158259 5.219913 11 6 0 -1.096799 1.225939 5.745501 12 6 0 -1.470214 1.293997 7.155236 13 6 0 -1.969107 2.489245 7.685189 14 6 0 -2.339245 2.568077 9.037789 15 6 0 -2.206207 1.465147 9.864973 16 6 0 -1.707911 0.267107 9.338962 17 6 0 -1.348575 0.183292 8.008991 18 1 0 -0.963521 -0.735708 7.589658 19 1 0 -1.605537 -0.594627 9.985755 20 1 0 -2.481200 1.526279 10.908814 21 8 0 -2.803577 3.803531 9.419291 22 6 0 -3.455285 3.911136 10.679340 23 1 0 -4.279674 3.197948 10.757672 24 1 0 -2.751080 3.747197 11.499766 25 1 0 -3.844874 4.924893 10.733789 26 8 0 -2.101134 3.590084 6.892388 27 1 0 -2.468912 4.301285 7.436425 28 1 0 -1.220923 2.149716 5.174151 29 1 0 1.112483 -1.443673 4.207254 30 1 0 1.747246 -1.683667 1.828872 31 1 0 -0.122292 -0.306745 -0.978072 32 1 0 1.401866 0.505323 -0.640021 33 1 0 1.297522 -1.249292 -0.515991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507701 0.000000 3 C 2.533469 1.396064 0.000000 4 C 3.813788 2.426706 1.388471 0.000000 5 C 4.339959 2.832399 2.425483 1.399172 0.000000 6 C 3.812293 2.431359 2.772911 2.402303 1.403055 7 C 2.528739 1.398325 2.390736 2.765909 2.423179 8 H 2.727478 2.149571 3.377571 3.850649 3.399222 9 H 4.665443 3.402685 3.855036 3.390220 2.160328 10 N 5.739642 4.232164 3.680367 2.394699 1.401591 11 C 6.536279 5.053123 4.727316 3.539825 2.337092 12 C 7.973384 6.479722 6.048209 4.765908 3.695441 13 C 8.918957 7.465379 7.192711 5.982745 4.809642 14 C 10.279119 8.809705 8.456955 7.188936 6.087988 15 C 10.764646 9.263332 8.730512 7.385621 6.446419 16 C 9.994081 8.487052 7.811661 6.435236 5.659061 17 C 8.614042 7.107094 6.446530 5.077263 4.279939 18 H 8.113563 6.624764 5.820018 4.440898 3.878600 19 H 10.584932 9.088955 8.298798 6.915489 6.301091 20 H 11.839568 10.336739 9.779161 8.423607 7.515067 21 O 11.167269 9.740545 9.513628 8.306975 7.134314 22 C 12.522981 11.081785 10.812833 9.568689 8.424403 23 H 12.674779 11.222673 10.946407 9.688340 8.539714 24 H 12.990967 11.530355 11.149821 9.864141 8.815882 25 H 13.079318 11.676168 11.505585 10.312190 9.114840 26 O 8.695162 7.328731 7.289566 6.240221 4.963034 27 H 9.595046 8.253780 8.247821 7.206464 5.929435 28 H 6.347864 4.943170 4.894158 3.916487 2.604952 29 H 4.686495 3.409581 2.154272 1.082884 2.136486 30 H 2.737717 2.148137 1.084403 2.139101 3.400596 31 H 1.092044 2.160916 3.347074 4.521963 4.850856 32 H 1.094348 2.159419 3.146237 4.369969 4.834000 33 H 1.090828 2.158877 2.660484 4.040268 4.850818 6 7 8 9 10 6 C 0.000000 7 C 1.387441 0.000000 8 H 2.136478 1.084974 0.000000 9 H 1.082785 2.137092 2.444188 0.000000 10 N 2.481186 3.733587 4.612617 2.748082 0.000000 11 C 2.911213 4.277272 4.966963 2.717806 1.277669 12 C 4.345409 5.722495 6.384615 4.043686 2.395489 13 C 5.191470 6.551670 7.056920 4.658840 3.646856 14 C 6.555151 7.926903 8.441411 6.025115 4.826891 15 C 7.138061 8.521432 9.149763 6.750094 5.075766 16 C 6.545186 7.899611 8.640394 6.337782 4.258697 17 C 5.204164 6.543813 7.318246 5.080384 2.879826 18 H 4.986943 6.241297 7.109838 5.068834 2.554394 19 H 7.296806 8.614774 9.410701 7.181129 4.922227 20 H 8.215601 9.599780 10.220705 7.812012 6.136406 21 O 7.421990 8.755081 9.148694 6.766235 5.969886 22 C 8.755537 10.103275 10.497891 8.093025 7.201505 23 H 8.877275 10.237374 10.632215 8.201849 7.294773 24 H 9.283434 10.641826 11.114254 8.713369 7.537142 25 H 9.318552 10.628385 10.934754 8.581091 7.965405 26 O 5.003381 6.268987 6.599176 4.300398 4.090677 27 H 5.923295 7.160076 7.423308 5.166623 5.045066 28 H 2.664768 3.968481 4.477370 2.203409 2.077282 29 H 3.378713 3.848673 4.933282 4.280306 2.575670 30 H 3.857225 3.378145 4.280441 4.939266 4.533382 31 H 4.098887 2.747339 2.587919 4.792469 6.236250 32 H 4.244295 2.971499 3.016141 5.030565 6.212483 33 H 4.578557 3.417233 3.755360 5.516279 6.213208 11 12 13 14 15 11 C 0.000000 12 C 1.459940 0.000000 13 C 2.473713 1.399415 0.000000 14 C 3.766188 2.433619 1.404544 0.000000 15 C 4.272945 2.813122 2.420011 1.385058 0.000000 16 C 3.769056 2.424802 2.782282 2.404943 1.400103 17 C 2.504774 1.406186 2.409840 2.779758 2.413163 18 H 2.695689 2.136624 3.379445 3.860660 3.400749 19 H 4.642524 3.405444 3.864590 3.382256 2.148967 20 H 5.354118 3.894277 3.403132 2.146212 1.081185 21 O 4.801438 3.633395 2.330407 1.373861 2.454287 22 C 6.092250 4.817596 3.632553 2.396673 2.864655 23 H 6.256307 4.949307 3.909109 2.668333 2.845835 24 H 6.496534 5.151092 4.092056 2.760663 2.859578 25 H 6.790965 5.623918 4.329532 3.270767 3.925546 26 O 2.813045 2.395656 1.363015 2.388293 3.655497 27 H 3.768245 3.181234 1.896095 2.363301 3.743066 28 H 1.093257 2.172349 2.642039 4.043931 4.841822 29 H 3.791301 4.780770 6.087699 7.165378 7.175286 30 H 5.647511 6.898455 8.094500 9.313712 9.493353 31 H 6.964569 8.398212 9.288723 10.653495 11.182752 32 H 6.894744 8.344871 9.198289 10.578794 11.148738 33 H 7.146035 8.542623 9.586808 10.912062 11.287547 16 17 18 19 20 16 C 0.000000 17 C 1.380207 0.000000 18 H 2.149377 1.081049 0.000000 19 H 1.082315 2.139809 2.484627 0.000000 20 H 2.155905 3.390491 4.293802 2.473270 0.000000 21 O 3.703138 4.148748 5.228580 4.593471 2.740161 22 C 4.257802 5.046366 6.111316 4.919809 2.586318 23 H 4.149281 5.023419 6.042089 4.704305 2.460047 24 H 4.227092 5.182080 6.211340 4.738769 2.313988 25 H 5.311038 6.011557 7.087324 6.003272 3.666172 26 O 4.145181 3.663248 4.526900 5.227460 4.531602 27 H 4.524750 4.305909 5.259370 5.586989 4.445031 28 H 4.596415 3.452454 3.771817 5.552556 5.904518 29 H 6.100477 4.812175 4.031336 6.442018 8.163706 30 H 8.493826 7.159854 6.436889 8.886051 10.518025 31 H 10.453932 9.083568 8.619610 11.067448 12.256528 32 H 10.455026 9.081522 8.652330 11.097814 12.226861 33 H 10.414039 9.040434 8.430755 10.915265 12.349442 21 22 23 24 25 21 O 0.000000 22 C 1.422683 0.000000 23 H 2.082512 1.092881 0.000000 24 H 2.081900 1.093562 1.785771 0.000000 25 H 2.017339 1.087404 1.780999 1.780470 0.000000 26 O 2.631391 4.034576 4.454237 4.655646 4.424783 27 H 2.071598 3.411986 3.940418 4.110641 3.626951 28 H 4.822977 6.196942 6.452167 6.701249 6.745095 29 H 8.368632 9.561715 9.670987 9.749512 10.379291 30 H 10.413154 11.691832 11.826978 11.968935 12.419437 31 H 11.497339 12.837236 12.934234 13.380636 13.356472 32 H 11.390947 12.779648 13.016817 13.233712 13.282486 33 H 11.876862 13.211913 13.340860 13.628444 13.824701 26 27 28 29 30 26 O 0.000000 27 H 0.968010 0.000000 28 H 2.408687 3.362233 0.000000 29 H 6.547976 7.500565 4.392280 0.000000 30 H 8.262062 9.221729 5.890309 2.473302 0.000000 31 H 9.002513 9.876453 6.714986 5.450218 3.642804 32 H 8.861374 9.727344 6.586929 5.232437 3.317589 33 H 9.479162 10.403646 7.090383 4.730863 2.426791 31 32 33 31 H 0.000000 32 H 1.759770 0.000000 33 H 1.765726 1.762086 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.556944 -0.711569 -0.034063 2 6 0 5.101028 -0.322037 0.007584 3 6 0 4.673647 0.943235 -0.399143 4 6 0 3.330446 1.293747 -0.370808 5 6 0 2.357375 0.380200 0.049009 6 6 0 2.783256 -0.885868 0.478262 7 6 0 4.129119 -1.222196 0.455268 8 1 0 4.433070 -2.203743 0.803619 9 1 0 2.065200 -1.600426 0.860657 10 7 0 1.023146 0.809490 0.049248 11 6 0 0.057492 -0.019376 -0.064468 12 6 0 -1.337615 0.406372 -0.002484 13 6 0 -2.359737 -0.539655 -0.139086 14 6 0 -3.706542 -0.146337 -0.074563 15 6 0 -4.038282 1.184778 0.116398 16 6 0 -3.018942 2.134672 0.253998 17 6 0 -1.694095 1.751876 0.197272 18 1 0 -0.897193 2.474667 0.303045 19 1 0 -3.279087 3.174419 0.404517 20 1 0 -5.074316 1.491349 0.156535 21 8 0 -4.598767 -1.178984 -0.232904 22 6 0 -5.963425 -0.936367 0.087833 23 1 0 -6.065499 -0.550549 1.105238 24 1 0 -6.412027 -0.230978 -0.617193 25 1 0 -6.468538 -1.896217 0.010388 26 8 0 -2.057539 -1.854072 -0.336050 27 1 0 -2.891779 -2.341707 -0.393477 28 1 0 0.223325 -1.086586 -0.234094 29 1 0 3.008157 2.280879 -0.677952 30 1 0 5.404295 1.670594 -0.735345 31 1 0 6.846310 -1.270674 0.858254 32 1 0 6.771480 -1.347795 -0.898233 33 1 0 7.201008 0.165950 -0.105119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4611838 0.1476757 0.1355184 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.2145515430 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.27D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 3.05D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001826 0.000063 -0.000256 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046142190 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0041 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 -0.000086429 -0.000132718 0.000389486 2 6 -0.000262964 0.000144866 0.000241300 3 6 -0.000252578 0.000590184 0.000316249 4 6 -0.000408898 0.000208126 0.000182550 5 6 0.001175343 0.001824652 -0.001625614 6 6 0.000108309 -0.000516427 -0.000847917 7 6 0.000147814 -0.000226061 0.000384951 8 1 -0.000134335 0.000018452 -0.000193160 9 1 -0.000306074 -0.000022790 0.000257390 10 7 -0.001724634 -0.001836596 0.001997987 11 6 0.001979234 0.000378924 -0.003071353 12 6 -0.001000237 0.000538890 0.003250709 13 6 0.000597779 0.000024753 -0.000843099 14 6 0.000650012 -0.000851546 0.001294857 15 6 -0.000326788 0.000277851 -0.000947279 16 6 0.000156642 0.000445386 -0.000857710 17 6 -0.000201178 0.000516841 0.000446492 18 1 0.000101777 -0.000268808 -0.000148692 19 1 -0.000015533 -0.000206965 0.000224394 20 1 -0.000158831 -0.000372307 0.000132814 21 8 -0.001356317 -0.000151911 -0.000931346 22 6 0.001063328 0.000240192 0.000797241 23 1 -0.000140188 -0.000423831 -0.000375519 24 1 -0.000229038 0.000395212 0.000128140 25 1 0.000308726 0.000375490 0.000003861 26 8 0.000026776 -0.000347396 0.000033629 27 1 -0.000110685 -0.000105041 0.000102741 28 1 -0.000044917 -0.000196378 -0.000064367 29 1 0.000112833 -0.000178945 0.000066406 30 1 0.000223156 -0.000142825 -0.000083441 31 1 -0.000219581 0.000023131 -0.000164749 32 1 0.000167772 0.000219779 -0.000027192 33 1 0.000159708 -0.000242186 -0.000069759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250709 RMS 0.000767427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002483680 RMS 0.000438002 Search for a local minimum. Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -4.38D-04 DEPred=-3.32D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.6453D+00 5.1957D-01 Trust test= 1.32D+00 RLast= 1.73D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00295 0.00623 0.00838 0.01914 0.01967 Eigenvalues --- 0.02187 0.02640 0.02670 0.02764 0.02771 Eigenvalues --- 0.02779 0.02822 0.02827 0.02832 0.02840 Eigenvalues --- 0.02843 0.02846 0.02853 0.02858 0.02866 Eigenvalues --- 0.02871 0.02889 0.02950 0.03169 0.03389 Eigenvalues --- 0.04710 0.07058 0.07120 0.10290 0.10707 Eigenvalues --- 0.15708 0.15907 0.15972 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16027 0.16086 0.16130 0.16825 Eigenvalues --- 0.21862 0.22048 0.22077 0.22962 0.23497 Eigenvalues --- 0.23990 0.24895 0.24967 0.24984 0.25021 Eigenvalues --- 0.25073 0.25758 0.27135 0.31241 0.31676 Eigenvalues --- 0.31953 0.32097 0.32146 0.32175 0.32505 Eigenvalues --- 0.33007 0.33074 0.33204 0.33231 0.33243 Eigenvalues --- 0.33261 0.33281 0.33694 0.36398 0.43190 Eigenvalues --- 0.49444 0.49900 0.50185 0.50338 0.51701 Eigenvalues --- 0.52046 0.52825 0.53182 0.54992 0.56099 Eigenvalues --- 0.56182 0.56389 0.56601 0.56686 0.57143 Eigenvalues --- 0.61588 0.67083 0.81355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-3.77412075D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.04174 -1.04174 Iteration 1 RMS(Cart)= 0.06402035 RMS(Int)= 0.00154545 Iteration 2 RMS(Cart)= 0.00265176 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 -0.00011 -0.00123 0.00056 -0.00067 2.84848 R2 2.06366 0.00027 0.00007 0.00015 0.00022 2.06388 R3 2.06802 0.00027 -0.00001 0.00034 0.00033 2.06834 R4 2.06137 0.00030 0.00034 0.00004 0.00038 2.06174 R5 2.63818 -0.00021 0.00117 -0.00096 0.00021 2.63838 R6 2.64245 -0.00033 0.00238 -0.00118 0.00120 2.64365 R7 2.62383 -0.00044 0.00152 -0.00109 0.00043 2.62426 R8 2.04922 0.00027 0.00019 0.00016 0.00035 2.04957 R9 2.64405 -0.00064 0.00280 -0.00107 0.00173 2.64578 R10 2.04635 0.00020 0.00038 -0.00009 0.00028 2.04664 R11 2.65139 0.00003 0.00723 -0.00234 0.00489 2.65628 R12 2.64862 0.00116 -0.02339 0.00898 -0.01441 2.63421 R13 2.62188 -0.00041 0.00012 -0.00075 -0.00063 2.62126 R14 2.04617 0.00027 0.00040 -0.00005 0.00035 2.04652 R15 2.05030 0.00021 0.00026 -0.00007 0.00019 2.05049 R16 2.41444 -0.00059 -0.00264 0.00192 -0.00072 2.41372 R17 2.75889 0.00240 0.00031 0.00118 0.00149 2.76038 R18 2.06596 -0.00013 0.00098 -0.00088 0.00010 2.06605 R19 2.64451 -0.00097 0.00215 -0.00260 -0.00045 2.64406 R20 2.65731 -0.00050 0.00447 -0.00198 0.00249 2.65980 R21 2.65420 0.00021 0.00125 0.00094 0.00219 2.65640 R22 2.57573 -0.00044 -0.00002 -0.00067 -0.00069 2.57504 R23 2.61738 -0.00055 0.00240 -0.00214 0.00026 2.61764 R24 2.59622 0.00041 -0.00210 -0.00108 -0.00318 2.59304 R25 2.64581 -0.00017 0.00344 -0.00127 0.00217 2.64798 R26 2.04314 0.00015 -0.00123 0.00124 0.00000 2.04315 R27 2.60821 -0.00072 -0.00053 -0.00088 -0.00141 2.60680 R28 2.04528 0.00030 0.00021 0.00004 0.00024 2.04552 R29 2.04289 0.00032 0.00017 0.00017 0.00034 2.04323 R30 2.68848 0.00008 -0.00108 -0.00155 -0.00263 2.68585 R31 2.06525 0.00036 0.00064 0.00037 0.00101 2.06625 R32 2.06653 -0.00011 0.00152 -0.00107 0.00046 2.06699 R33 2.05490 0.00024 -0.00034 0.00024 -0.00010 2.05480 R34 1.82927 0.00002 -0.00052 -0.00013 -0.00065 1.82862 A1 1.94505 0.00001 -0.00012 0.00012 0.00000 1.94505 A2 1.94048 -0.00009 0.00048 -0.00026 0.00023 1.94071 A3 1.94348 0.00005 -0.00067 0.00055 -0.00012 1.94336 A4 1.87093 0.00002 0.00005 -0.00013 -0.00009 1.87084 A5 1.88456 0.00000 0.00044 -0.00021 0.00023 1.88479 A6 1.87601 0.00001 -0.00016 -0.00010 -0.00026 1.87576 A7 2.11967 -0.00022 0.00045 -0.00047 -0.00001 2.11966 A8 2.11029 0.00011 0.00079 -0.00001 0.00078 2.11108 A9 2.05322 0.00012 -0.00124 0.00048 -0.00077 2.05245 A10 2.11648 0.00010 0.00329 -0.00152 0.00177 2.11825 A11 2.08514 -0.00007 0.00053 -0.00052 0.00001 2.08516 A12 2.08152 -0.00003 -0.00382 0.00202 -0.00180 2.07972 A13 2.11074 -0.00020 -0.00052 0.00085 0.00033 2.11107 A14 2.10860 0.00000 -0.00143 0.00015 -0.00128 2.10732 A15 2.06384 0.00020 0.00194 -0.00100 0.00094 2.06477 A16 2.05994 0.00021 -0.00337 0.00039 -0.00298 2.05695 A17 2.05117 -0.00071 0.01058 -0.00537 0.00521 2.05638 A18 2.17157 0.00049 -0.00726 0.00484 -0.00242 2.16915 A19 2.10379 -0.00004 0.00308 -0.00099 0.00208 2.10587 A20 2.09699 -0.00021 -0.00585 0.00173 -0.00413 2.09287 A21 2.08193 0.00024 0.00291 -0.00092 0.00200 2.08392 A22 2.12173 -0.00020 -0.00099 0.00055 -0.00045 2.12128 A23 2.08340 0.00004 0.00069 -0.00057 0.00011 2.08352 A24 2.07799 0.00016 0.00038 -0.00003 0.00035 2.07834 A25 2.11853 -0.00248 -0.00127 0.00150 0.00022 2.11876 A26 2.12853 0.00014 0.00240 -0.00092 0.00145 2.12998 A27 2.13228 -0.00020 -0.00267 0.00077 -0.00193 2.13035 A28 2.02218 0.00006 0.00059 -0.00000 0.00056 2.02274 A29 2.09056 -0.00018 -0.00009 -0.00016 -0.00024 2.09032 A30 2.12624 -0.00005 0.00150 -0.00104 0.00047 2.12671 A31 2.06638 0.00023 -0.00142 0.00119 -0.00024 2.06615 A32 2.10201 -0.00002 0.00077 -0.00061 0.00015 2.10215 A33 2.09911 0.00002 0.00074 -0.00152 -0.00077 2.09834 A34 2.08207 -0.00000 -0.00151 0.00214 0.00063 2.08269 A35 2.10033 -0.00018 0.00014 0.00006 0.00018 2.10051 A36 1.98991 -0.00098 0.00039 -0.00232 -0.00195 1.98796 A37 2.19285 0.00116 -0.00041 0.00228 0.00185 2.19470 A38 2.08426 -0.00005 -0.00044 -0.00048 -0.00092 2.08333 A39 2.10266 0.00036 -0.00225 0.00309 0.00084 2.10350 A40 2.09627 -0.00031 0.00269 -0.00261 0.00008 2.09634 A41 2.10208 0.00013 0.00002 0.00094 0.00096 2.10304 A42 2.08339 -0.00014 0.00060 -0.00159 -0.00099 2.08240 A43 2.09772 0.00000 -0.00062 0.00065 0.00003 2.09775 A44 2.11129 -0.00011 0.00092 -0.00104 -0.00013 2.11116 A45 2.05643 0.00003 -0.00281 0.00139 -0.00142 2.05501 A46 2.11546 0.00008 0.00190 -0.00034 0.00156 2.11702 A47 2.05870 0.00122 0.00068 0.00082 0.00151 2.06021 A48 1.93871 -0.00062 0.00179 -0.00194 -0.00015 1.93856 A49 1.93708 0.00060 -0.00344 0.00224 -0.00119 1.93588 A50 1.85353 -0.00033 0.00105 -0.00196 -0.00090 1.85263 A51 1.91150 0.00023 -0.00298 0.00261 -0.00037 1.91113 A52 1.91191 0.00045 -0.00449 0.00373 -0.00076 1.91115 A53 1.91018 -0.00035 0.00831 -0.00486 0.00345 1.91363 A54 1.87894 -0.00027 0.00566 -0.00489 0.00077 1.87970 D1 2.41299 0.00002 0.00425 0.00046 0.00471 2.41771 D2 -0.73050 0.00004 0.00208 0.00320 0.00527 -0.72523 D3 -1.78404 -0.00001 0.00456 0.00020 0.00476 -1.77929 D4 1.35565 0.00002 0.00238 0.00293 0.00531 1.36096 D5 0.30750 -0.00003 0.00423 0.00027 0.00450 0.31200 D6 -2.83600 -0.00000 0.00206 0.00300 0.00506 -2.83094 D7 3.13112 0.00009 0.00247 0.00128 0.00375 3.13487 D8 -0.02039 -0.00000 0.00218 -0.00047 0.00172 -0.01867 D9 -0.00863 0.00007 0.00457 -0.00137 0.00320 -0.00542 D10 3.12305 -0.00002 0.00429 -0.00312 0.00118 3.12422 D11 -3.12255 0.00003 -0.00124 0.00037 -0.00087 -3.12342 D12 0.03087 0.00007 -0.00782 0.00534 -0.00248 0.02838 D13 0.01721 0.00005 -0.00333 0.00300 -0.00033 0.01688 D14 -3.11256 0.00009 -0.00991 0.00797 -0.00195 -3.11450 D15 -0.01668 -0.00019 0.00068 -0.00451 -0.00382 -0.02050 D16 3.13007 -0.00010 0.00183 -0.00264 -0.00081 3.12926 D17 3.13481 -0.00010 0.00094 -0.00276 -0.00181 3.13300 D18 -0.00162 -0.00001 0.00208 -0.00088 0.00120 -0.00042 D19 0.03286 0.00019 -0.00728 0.00862 0.00134 0.03420 D20 -3.14147 -0.00004 -0.00879 0.00429 -0.00452 3.13720 D21 -3.11376 0.00010 -0.00841 0.00679 -0.00161 -3.11537 D22 -0.00490 -0.00013 -0.00991 0.00246 -0.00746 -0.01237 D23 -0.02430 -0.00008 0.00845 -0.00697 0.00149 -0.02281 D24 3.08389 -0.00022 0.01315 -0.01318 -0.00003 3.08386 D25 -3.13070 0.00020 0.00972 -0.00209 0.00761 -3.12309 D26 -0.02251 0.00005 0.01441 -0.00831 0.00608 -0.01643 D27 2.69199 -0.00108 -0.07735 0.01940 -0.05794 2.63404 D28 -0.48463 -0.00133 -0.07885 0.01465 -0.06421 -0.54884 D29 -0.00063 -0.00005 -0.00323 0.00124 -0.00200 -0.00263 D30 3.12918 -0.00009 0.00333 -0.00372 -0.00039 3.12879 D31 -3.10910 0.00010 -0.00770 0.00735 -0.00037 -3.10947 D32 0.02070 0.00007 -0.00114 0.00239 0.00124 0.02195 D33 3.09015 0.00004 0.01333 -0.01226 0.00108 3.09123 D34 -0.07344 0.00006 0.02730 -0.02060 0.00669 -0.06675 D35 3.13616 -0.00006 0.00008 -0.00354 -0.00346 3.13270 D36 -0.00955 -0.00005 -0.00027 -0.00329 -0.00355 -0.01311 D37 0.01526 -0.00008 -0.01300 0.00429 -0.00871 0.00655 D38 -3.13046 -0.00007 -0.01335 0.00455 -0.00881 -3.13927 D39 3.13567 0.00006 -0.00841 0.00504 -0.00337 3.13230 D40 -0.00563 0.00007 -0.00618 0.00288 -0.00330 -0.00893 D41 -0.00194 0.00005 -0.00808 0.00480 -0.00328 -0.00522 D42 3.13994 0.00006 -0.00585 0.00263 -0.00321 3.13673 D43 -3.14070 0.00005 0.00046 0.00162 0.00208 -3.13863 D44 0.00256 -0.00002 0.00331 -0.00225 0.00106 0.00362 D45 -0.00318 0.00005 0.00011 0.00187 0.00198 -0.00120 D46 3.14009 -0.00001 0.00296 -0.00200 0.00096 3.14105 D47 0.00742 -0.00015 0.01049 -0.00887 0.00162 0.00904 D48 3.13509 -0.00016 0.01823 -0.00783 0.01039 -3.13771 D49 -3.13446 -0.00015 0.00827 -0.00672 0.00156 -3.13291 D50 -0.00679 -0.00016 0.01602 -0.00569 0.01032 0.00353 D51 3.12904 -0.00010 0.00042 -0.00549 -0.00507 3.12397 D52 -0.01227 -0.00009 0.00263 -0.00764 -0.00500 -0.01727 D53 -0.00769 0.00013 -0.00473 0.00613 0.00140 -0.00629 D54 3.13090 0.00015 -0.01011 0.01014 0.00004 3.13094 D55 -3.13363 0.00017 -0.01345 0.00501 -0.00844 3.14112 D56 0.00496 0.00018 -0.01883 0.00902 -0.00981 -0.00485 D57 2.91993 0.00102 0.05690 0.06610 0.12300 3.04294 D58 -0.23645 0.00099 0.06514 0.06717 0.13231 -0.10414 D59 0.00259 -0.00002 -0.00325 0.00053 -0.00272 -0.00013 D60 -3.14017 -0.00001 -0.00411 0.00183 -0.00228 3.14074 D61 -3.13601 -0.00004 0.00210 -0.00347 -0.00136 -3.13737 D62 0.00442 -0.00003 0.00125 -0.00217 -0.00092 0.00350 D63 0.00289 -0.00007 0.00559 -0.00457 0.00102 0.00391 D64 -3.14043 0.00000 0.00265 -0.00057 0.00207 -3.13836 D65 -3.13753 -0.00008 0.00645 -0.00588 0.00057 -3.13696 D66 0.00234 -0.00001 0.00351 -0.00188 0.00163 0.00396 D67 -0.94826 -0.00008 -0.04928 0.01323 -0.03604 -0.98431 D68 1.18281 0.00019 -0.05424 0.01678 -0.03746 1.14535 D69 -3.02580 -0.00009 -0.04549 0.01099 -0.03450 -3.06031 Item Value Threshold Converged? Maximum Force 0.002484 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.297109 0.001800 NO RMS Displacement 0.064479 0.001200 NO Predicted change in Energy=-1.970305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776473 -0.311716 -0.323845 2 6 0 0.382636 -0.188244 1.125895 3 6 0 1.035535 -0.915993 2.122591 4 6 0 0.676561 -0.795012 3.458626 5 6 0 -0.339951 0.082578 3.854582 6 6 0 -1.011934 0.804042 2.852700 7 6 0 -0.653617 0.664999 1.519903 8 1 0 -1.197499 1.225147 0.766370 9 1 0 -1.839184 1.451443 3.116059 10 7 0 -0.650705 0.148176 5.211884 11 6 0 -1.111440 1.216942 5.738118 12 6 0 -1.499778 1.283054 7.144728 13 6 0 -1.989170 2.481963 7.674638 14 6 0 -2.377504 2.558528 9.023468 15 6 0 -2.269939 1.449785 9.846806 16 6 0 -1.777241 0.248235 9.320467 17 6 0 -1.401988 0.166103 7.995570 18 1 0 -1.022988 -0.755166 7.575236 19 1 0 -1.692799 -0.617415 9.964828 20 1 0 -2.558582 1.508291 10.887107 21 8 0 -2.840901 3.794195 9.399322 22 6 0 -3.371687 3.938493 10.709862 23 1 0 -4.187458 3.231479 10.883640 24 1 0 -2.593856 3.791180 11.464636 25 1 0 -3.752979 4.954935 10.771481 26 8 0 -2.094261 3.588211 6.885974 27 1 0 -2.463758 4.300782 7.426426 28 1 0 -1.225265 2.142467 5.167356 29 1 0 1.182323 -1.372957 4.222266 30 1 0 1.832617 -1.598857 1.849307 31 1 0 -0.100181 -0.343058 -0.974464 32 1 0 1.385453 0.540132 -0.642392 33 1 0 1.360209 -1.216237 -0.501147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507348 0.000000 3 C 2.533241 1.396173 0.000000 4 C 3.814531 2.428208 1.388700 0.000000 5 C 4.342940 2.835703 2.426706 1.400087 0.000000 6 C 3.812316 2.431319 2.771950 2.403151 1.405645 7 C 2.529533 1.398959 2.390817 2.767608 2.426588 8 H 2.728934 2.150293 3.377908 3.852453 3.402633 9 H 4.667262 3.403794 3.854315 3.390116 2.160303 10 N 5.735210 4.228035 3.676900 2.392729 1.393965 11 C 6.530574 5.047713 4.714971 3.527179 2.330168 12 C 7.968951 6.475689 6.040321 4.758378 3.689363 13 C 8.912304 7.459323 7.177756 5.968204 4.803103 14 C 10.274148 8.805383 8.446492 7.179207 6.082707 15 C 10.762233 9.261403 8.728492 7.384431 6.442116 16 C 9.992385 8.485670 7.815150 6.439775 5.654126 17 C 8.613168 7.106537 6.450142 5.082123 4.275825 18 H 8.113580 6.625041 5.830499 4.453822 3.874483 19 H 10.585252 9.089464 8.308649 6.926477 6.297245 20 H 11.837249 10.334905 9.778118 8.423402 7.510752 21 O 11.157234 9.731423 9.495443 8.290068 7.125657 22 C 12.530530 11.089514 10.804206 9.559017 8.429375 23 H 12.759411 11.304594 11.010775 9.746905 8.609677 24 H 12.929082 11.471045 11.072659 9.789024 8.760521 25 H 13.090447 11.687297 11.497868 10.303425 9.123163 26 O 8.685161 7.319504 7.264523 6.215852 4.955441 27 H 9.583368 8.243179 8.221342 7.181376 5.921306 28 H 6.339026 4.934669 4.871959 3.894288 2.598133 29 H 4.685944 3.410360 2.153833 1.083033 2.138011 30 H 2.737657 2.148395 1.084586 2.138350 3.401236 31 H 1.092158 2.160692 3.348112 4.523260 4.853694 32 H 1.094520 2.159401 3.144499 4.370754 4.838301 33 H 1.091028 2.158630 2.660744 4.040372 4.852818 6 7 8 9 10 6 C 0.000000 7 C 1.387109 0.000000 8 H 2.136478 1.085074 0.000000 9 H 1.082973 2.138171 2.446224 0.000000 10 N 2.475155 3.727980 4.606674 2.739246 0.000000 11 C 2.916509 4.278736 4.972500 2.731263 1.277286 12 C 4.346141 5.721594 6.385780 4.046446 2.396822 13 C 5.198221 6.554832 7.066152 4.676014 3.647357 14 C 6.559068 7.928475 8.446892 6.034310 4.829058 15 C 7.135621 8.518551 9.146306 6.744517 5.079233 16 C 6.536561 7.892086 8.629197 6.320303 4.261403 17 C 5.196943 6.537830 7.309222 5.064866 2.883341 18 H 4.973288 6.230599 7.093149 5.041781 2.557353 19 H 7.284674 8.604723 9.394254 7.155924 4.925705 20 H 8.212173 9.596070 10.215775 7.804483 6.139875 21 O 7.425927 8.755645 9.155798 6.780215 5.968672 22 C 8.782267 10.127142 10.533868 8.136327 7.210964 23 H 8.970641 10.332203 10.738919 8.307721 7.360991 24 H 9.251536 10.603549 11.089961 8.703025 7.492945 25 H 9.351488 10.658390 10.979255 8.633803 7.977352 26 O 5.018997 6.278164 6.621012 4.340864 4.089043 27 H 5.937504 7.168162 7.444413 5.204622 5.043361 28 H 2.682261 3.976632 4.495656 2.249940 2.075885 29 H 3.380798 3.850546 4.935273 4.281406 2.579376 30 H 3.856448 3.378597 4.281280 4.938737 4.530557 31 H 4.098087 2.746696 2.587253 4.793407 6.230192 32 H 4.246502 2.974714 3.020844 5.035348 6.210646 33 H 4.577868 3.417483 3.756172 5.516957 6.208391 11 12 13 14 15 11 C 0.000000 12 C 1.460729 0.000000 13 C 2.474025 1.399176 0.000000 14 C 3.767797 2.434523 1.405705 0.000000 15 C 4.275238 2.814636 2.421268 1.385196 0.000000 16 C 3.770267 2.425217 2.782662 2.405406 1.401252 17 C 2.506944 1.407506 2.410599 2.780630 2.414178 18 H 2.696671 2.137056 3.379704 3.861692 3.402460 19 H 4.644128 3.406172 3.865094 3.382543 2.149497 20 H 5.356416 3.895793 3.404736 2.146845 1.081186 21 O 4.799759 3.631478 2.328504 1.372179 2.454078 22 C 6.101950 4.823441 3.639425 2.395126 2.855237 23 H 6.324290 4.999945 3.961305 2.681238 2.815375 24 H 6.451145 5.113640 4.055093 2.743272 2.864337 25 H 6.803313 5.631426 4.337862 3.269594 3.916696 26 O 2.811837 2.394601 1.362651 2.389425 3.656536 27 H 3.766858 3.180455 1.896034 2.365043 3.744862 28 H 1.093308 2.173465 2.642967 4.046030 4.844420 29 H 3.777133 4.773766 6.069403 7.154054 7.177844 30 H 5.631967 6.888523 8.074258 9.299331 9.491322 31 H 6.965271 8.397880 9.292793 10.656643 11.181325 32 H 6.885017 8.337609 9.183234 10.567053 11.145073 33 H 7.138475 8.537293 9.578021 10.905853 11.285645 16 17 18 19 20 16 C 0.000000 17 C 1.379462 0.000000 18 H 2.149778 1.081231 0.000000 19 H 1.082443 2.139264 2.485513 0.000000 20 H 2.156987 3.391190 4.295321 2.473622 0.000000 21 O 3.702893 4.147775 5.227694 4.593500 2.742001 22 C 4.253314 5.047576 6.113322 4.912234 2.568743 23 H 4.141545 5.049388 6.070647 4.677769 2.371208 24 H 4.220992 5.157146 6.185817 4.743104 2.355072 25 H 5.306788 6.013797 7.090422 5.995508 3.649563 26 O 4.145202 3.663505 4.526327 5.227601 4.533291 27 H 4.525686 4.306605 5.259333 5.588070 4.447844 28 H 4.597948 3.454857 3.772941 5.554393 5.907239 29 H 6.113832 4.825473 4.060477 6.466390 8.167991 30 H 8.500651 7.166192 6.453879 8.902442 10.517549 31 H 10.447382 9.078296 8.609227 11.058021 12.254310 32 H 10.456883 9.084279 8.660704 11.105345 12.223834 33 H 10.414047 9.040730 8.433277 10.918612 12.347968 21 22 23 24 25 21 O 0.000000 22 C 1.421292 0.000000 23 H 2.081602 1.093413 0.000000 24 H 2.080039 1.093804 1.786166 0.000000 25 H 2.015446 1.087352 1.780914 1.782794 0.000000 26 O 2.629985 4.046805 4.526596 4.610308 4.440320 27 H 2.071518 3.425863 4.008352 4.072316 3.644091 28 H 4.821620 6.209042 6.529659 6.651845 6.760587 29 H 8.347916 9.541457 9.716444 9.663321 10.358168 30 H 10.388913 11.672895 11.882451 11.878583 12.399850 31 H 11.499733 12.866931 13.042155 13.343222 13.393241 32 H 11.370445 12.769217 13.082435 13.152352 13.272922 33 H 11.864781 13.215475 13.422822 13.560561 13.831131 26 27 28 29 30 26 O 0.000000 27 H 0.967664 0.000000 28 H 2.408107 3.360891 0.000000 29 H 6.514947 7.466717 4.364388 0.000000 30 H 8.227640 9.185252 5.861536 2.470799 0.000000 31 H 9.012088 9.885682 6.720536 5.450827 3.645055 32 H 8.836034 9.698698 6.567838 5.231259 3.314181 33 H 9.464969 10.387812 7.077958 4.729358 2.427797 31 32 33 31 H 0.000000 32 H 1.759945 0.000000 33 H 1.766129 1.762220 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.554860 -0.710355 -0.045356 2 6 0 5.099438 -0.320550 -0.001778 3 6 0 4.663083 0.919486 -0.472099 4 6 0 3.320756 1.273764 -0.438409 5 6 0 2.353595 0.385907 0.047958 6 6 0 2.790418 -0.856684 0.538866 7 6 0 4.135541 -1.194350 0.512482 8 1 0 4.445902 -2.155458 0.909135 9 1 0 2.077382 -1.547062 0.972212 10 7 0 1.026061 0.811009 0.056955 11 6 0 0.061079 -0.018179 -0.055813 12 6 0 -1.335564 0.404051 0.013734 13 6 0 -2.355511 -0.543431 -0.126559 14 6 0 -3.704244 -0.154592 -0.050882 15 6 0 -4.039280 1.173928 0.152965 16 6 0 -3.020574 2.126171 0.290721 17 6 0 -1.695520 1.748291 0.224738 18 1 0 -0.899149 2.471680 0.332261 19 1 0 -3.283371 3.164202 0.449186 20 1 0 -5.075808 1.477555 0.201807 21 8 0 -4.590924 -1.190892 -0.201734 22 6 0 -5.973906 -0.918943 -0.018771 23 1 0 -6.162311 -0.486085 0.967479 24 1 0 -6.344053 -0.239916 -0.792282 25 1 0 -6.483460 -1.876204 -0.098394 26 8 0 -2.049654 -1.854398 -0.337833 27 1 0 -2.881614 -2.345701 -0.391101 28 1 0 0.229477 -1.085062 -0.225298 29 1 0 2.994862 2.242912 -0.795488 30 1 0 5.386709 1.626914 -0.862277 31 1 0 6.858687 -1.222271 0.870308 32 1 0 6.757599 -1.390401 -0.878669 33 1 0 7.196310 0.163082 -0.171814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4630014 0.1475807 0.1357294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.3734258933 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.23D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.60D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.002933 0.000022 -0.000230 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046388316 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0041 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 0.000028567 -0.000079724 0.000180105 2 6 -0.000713489 0.000426168 0.000749418 3 6 -0.000254478 0.000410364 0.000497542 4 6 -0.000551657 0.000448021 0.000104782 5 6 0.001526693 0.001419602 -0.007668323 6 6 0.000557348 -0.000820565 0.000859488 7 6 0.000810479 -0.000537849 0.000110906 8 1 -0.000160085 -0.000071089 -0.000126395 9 1 -0.000344077 -0.000057789 0.000224591 10 7 -0.001733522 -0.001339109 0.006248206 11 6 0.001001241 0.000509447 -0.002350718 12 6 -0.001016721 0.000177782 0.003499623 13 6 0.000576594 -0.000648814 -0.000644108 14 6 0.000608072 -0.001539478 0.000690018 15 6 0.000291456 0.000157494 -0.001373073 16 6 -0.000020137 0.000708824 -0.000286485 17 6 -0.000199111 0.001020693 -0.000546322 18 1 0.000078379 -0.000245170 0.000045796 19 1 -0.000053882 -0.000162621 0.000159618 20 1 -0.000071018 -0.000456905 0.000005572 21 8 -0.000770375 0.000476334 -0.000747420 22 6 0.000345002 -0.000030222 0.000749907 23 1 -0.000124890 0.000016303 -0.000256180 24 1 -0.000243025 0.000341303 0.000104665 25 1 0.000299257 0.000311027 0.000125257 26 8 -0.000229299 -0.000260159 -0.000021697 27 1 -0.000066542 0.000186930 0.000168752 28 1 0.000226239 -0.000097425 -0.000174942 29 1 -0.000008300 -0.000209068 0.000027441 30 1 0.000149695 -0.000060409 -0.000137400 31 1 -0.000141565 -0.000011643 -0.000128187 32 1 0.000112944 0.000161787 -0.000018567 33 1 0.000090209 -0.000144038 -0.000071871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007668323 RMS 0.001205913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005458801 RMS 0.000629994 Search for a local minimum. Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.46D-04 DEPred=-1.97D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.6453D+00 6.4018D-01 Trust test= 1.25D+00 RLast= 2.13D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00487 0.00629 0.01913 0.02010 Eigenvalues --- 0.02215 0.02640 0.02669 0.02765 0.02772 Eigenvalues --- 0.02778 0.02825 0.02828 0.02833 0.02840 Eigenvalues --- 0.02844 0.02848 0.02853 0.02858 0.02869 Eigenvalues --- 0.02872 0.02889 0.02942 0.03102 0.03384 Eigenvalues --- 0.04729 0.07058 0.07119 0.10305 0.10718 Eigenvalues --- 0.15719 0.15886 0.15970 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16019 0.16027 0.16082 0.16147 0.16755 Eigenvalues --- 0.21854 0.22058 0.22099 0.22982 0.23506 Eigenvalues --- 0.24115 0.24864 0.24966 0.24981 0.25032 Eigenvalues --- 0.25078 0.25764 0.26843 0.31246 0.31671 Eigenvalues --- 0.31959 0.32098 0.32146 0.32175 0.32465 Eigenvalues --- 0.32983 0.33032 0.33204 0.33231 0.33243 Eigenvalues --- 0.33260 0.33281 0.33627 0.35416 0.43282 Eigenvalues --- 0.49304 0.49925 0.50282 0.50334 0.51574 Eigenvalues --- 0.52135 0.52624 0.53214 0.55155 0.56130 Eigenvalues --- 0.56245 0.56432 0.56587 0.57111 0.57197 Eigenvalues --- 0.60764 0.80177 0.86980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-2.74918130D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93981 0.80235 -0.74216 Iteration 1 RMS(Cart)= 0.04446185 RMS(Int)= 0.00054544 Iteration 2 RMS(Cart)= 0.00093646 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84848 0.00007 -0.00084 0.00053 -0.00030 2.84818 R2 2.06388 0.00019 0.00004 0.00023 0.00027 2.06415 R3 2.06834 0.00019 -0.00003 0.00033 0.00030 2.06864 R4 2.06174 0.00018 0.00022 0.00013 0.00034 2.06209 R5 2.63838 -0.00036 0.00082 -0.00057 0.00026 2.63864 R6 2.64365 -0.00088 0.00162 -0.00142 0.00020 2.64385 R7 2.62426 -0.00075 0.00106 -0.00098 0.00008 2.62434 R8 2.04957 0.00018 0.00011 0.00021 0.00032 2.04989 R9 2.64578 -0.00098 0.00189 -0.00150 0.00039 2.64617 R10 2.04664 0.00013 0.00025 -0.00001 0.00024 2.04688 R11 2.65628 -0.00161 0.00486 -0.00315 0.00171 2.65799 R12 2.63421 0.00546 -0.01579 0.01072 -0.00507 2.62914 R13 2.62126 -0.00030 0.00013 -0.00022 -0.00010 2.62116 R14 2.04652 0.00028 0.00026 0.00024 0.00050 2.04702 R15 2.05049 0.00013 0.00018 0.00003 0.00020 2.05070 R16 2.41372 -0.00019 -0.00184 0.00090 -0.00093 2.41278 R17 2.76038 0.00177 0.00013 0.00290 0.00302 2.76340 R18 2.06605 -0.00001 0.00069 -0.00058 0.00011 2.06616 R19 2.64406 -0.00117 0.00156 -0.00199 -0.00043 2.64363 R20 2.65980 -0.00128 0.00304 -0.00243 0.00060 2.66040 R21 2.65640 -0.00025 0.00076 0.00014 0.00090 2.65730 R22 2.57504 -0.00012 0.00003 -0.00063 -0.00060 2.57443 R23 2.61764 -0.00073 0.00169 -0.00182 -0.00013 2.61751 R24 2.59304 0.00116 -0.00130 0.00130 -0.00000 2.59304 R25 2.64798 -0.00074 0.00232 -0.00152 0.00080 2.64878 R26 2.04315 -0.00000 -0.00088 0.00091 0.00003 2.04317 R27 2.60680 -0.00063 -0.00029 -0.00032 -0.00062 2.60618 R28 2.04552 0.00022 0.00013 0.00017 0.00030 2.04582 R29 2.04323 0.00022 0.00010 0.00029 0.00039 2.04362 R30 2.68585 0.00063 -0.00061 0.00079 0.00018 2.68603 R31 2.06625 0.00004 0.00039 0.00007 0.00046 2.06671 R32 2.06699 -0.00015 0.00106 -0.00093 0.00013 2.06712 R33 2.05480 0.00019 -0.00024 0.00039 0.00015 2.05495 R34 1.82862 0.00026 -0.00033 0.00035 0.00001 1.82864 A1 1.94505 0.00003 -0.00008 0.00015 0.00007 1.94512 A2 1.94071 -0.00007 0.00033 -0.00020 0.00013 1.94084 A3 1.94336 0.00007 -0.00047 0.00043 -0.00004 1.94332 A4 1.87084 0.00001 0.00004 -0.00010 -0.00006 1.87078 A5 1.88479 -0.00004 0.00030 -0.00024 0.00006 1.88484 A6 1.87576 -0.00000 -0.00010 -0.00006 -0.00016 1.87560 A7 2.11966 -0.00019 0.00032 -0.00067 -0.00035 2.11931 A8 2.11108 0.00005 0.00051 0.00001 0.00053 2.11160 A9 2.05245 0.00014 -0.00084 0.00066 -0.00018 2.05227 A10 2.11825 -0.00017 0.00224 -0.00106 0.00117 2.11942 A11 2.08516 -0.00002 0.00038 -0.00055 -0.00017 2.08499 A12 2.07972 0.00019 -0.00262 0.00159 -0.00102 2.07870 A13 2.11107 -0.00028 -0.00039 -0.00047 -0.00086 2.11020 A14 2.10732 0.00008 -0.00094 0.00024 -0.00070 2.10662 A15 2.06477 0.00021 0.00133 0.00022 0.00155 2.06632 A16 2.05695 0.00069 -0.00222 0.00193 -0.00030 2.05665 A17 2.05638 -0.00044 0.00722 -0.00291 0.00431 2.06069 A18 2.16915 -0.00026 -0.00502 0.00083 -0.00419 2.16496 A19 2.10587 -0.00027 0.00207 -0.00141 0.00066 2.10653 A20 2.09287 -0.00006 -0.00392 0.00060 -0.00332 2.08954 A21 2.08392 0.00033 0.00196 0.00067 0.00263 2.08655 A22 2.12128 -0.00012 -0.00068 0.00016 -0.00053 2.12075 A23 2.08352 0.00003 0.00048 -0.00027 0.00022 2.08373 A24 2.07834 0.00009 0.00025 0.00008 0.00032 2.07867 A25 2.11876 -0.00270 -0.00092 -0.00422 -0.00515 2.11361 A26 2.12998 0.00002 0.00162 -0.00069 0.00090 2.13088 A27 2.13035 -0.00029 -0.00179 -0.00010 -0.00192 2.12843 A28 2.02274 0.00027 0.00039 0.00072 0.00107 2.02381 A29 2.09032 -0.00006 -0.00005 -0.00005 -0.00009 2.09023 A30 2.12671 -0.00034 0.00104 -0.00121 -0.00016 2.12655 A31 2.06615 0.00040 -0.00100 0.00126 0.00026 2.06640 A32 2.10215 -0.00003 0.00054 -0.00073 -0.00020 2.10196 A33 2.09834 0.00027 0.00058 -0.00025 0.00033 2.09867 A34 2.08269 -0.00024 -0.00112 0.00098 -0.00013 2.08256 A35 2.10051 -0.00033 0.00009 -0.00006 0.00001 2.10052 A36 1.98796 -0.00097 0.00040 -0.00088 -0.00051 1.98745 A37 2.19470 0.00130 -0.00040 0.00093 0.00050 2.19521 A38 2.08333 0.00014 -0.00026 0.00014 -0.00012 2.08321 A39 2.10350 0.00036 -0.00165 0.00185 0.00019 2.10369 A40 2.09634 -0.00050 0.00191 -0.00197 -0.00007 2.09628 A41 2.10304 0.00001 -0.00004 0.00018 0.00014 2.10318 A42 2.08240 -0.00006 0.00049 -0.00074 -0.00025 2.08215 A43 2.09775 0.00005 -0.00045 0.00055 0.00011 2.09786 A44 2.11116 -0.00018 0.00066 -0.00075 -0.00009 2.11106 A45 2.05501 0.00024 -0.00192 0.00133 -0.00059 2.05443 A46 2.11702 -0.00005 0.00126 -0.00058 0.00068 2.11770 A47 2.06021 0.00153 0.00040 0.00002 0.00041 2.06063 A48 1.93856 -0.00028 0.00129 -0.00145 -0.00017 1.93839 A49 1.93588 0.00051 -0.00238 0.00202 -0.00036 1.93552 A50 1.85263 -0.00017 0.00080 -0.00127 -0.00046 1.85216 A51 1.91113 0.00018 -0.00210 0.00202 -0.00008 1.91104 A52 1.91115 0.00017 -0.00315 0.00265 -0.00050 1.91064 A53 1.91363 -0.00043 0.00572 -0.00412 0.00160 1.91523 A54 1.87970 -0.00004 0.00398 -0.00372 0.00026 1.87996 D1 2.41771 0.00001 0.00275 -0.00086 0.00189 2.41959 D2 -0.72523 0.00002 0.00116 0.00081 0.00197 -0.72326 D3 -1.77929 -0.00001 0.00296 -0.00102 0.00194 -1.77734 D4 1.36096 0.00001 0.00138 0.00065 0.00202 1.36299 D5 0.31200 -0.00001 0.00275 -0.00095 0.00180 0.31380 D6 -2.83094 0.00001 0.00116 0.00072 0.00188 -2.82906 D7 3.13487 0.00004 0.00153 0.00096 0.00250 3.13737 D8 -0.01867 -0.00002 0.00145 -0.00043 0.00102 -0.01765 D9 -0.00542 0.00003 0.00306 -0.00066 0.00241 -0.00301 D10 3.12422 -0.00003 0.00299 -0.00205 0.00094 3.12516 D11 -3.12342 0.00005 -0.00083 0.00095 0.00012 -3.12330 D12 0.02838 0.00011 -0.00542 0.00461 -0.00082 0.02757 D13 0.01688 0.00007 -0.00235 0.00255 0.00020 0.01708 D14 -3.11450 0.00013 -0.00695 0.00622 -0.00074 -3.11524 D15 -0.02050 -0.00015 0.00072 -0.00418 -0.00346 -0.02396 D16 3.12926 -0.00010 0.00135 -0.00299 -0.00165 3.12761 D17 3.13300 -0.00008 0.00078 -0.00278 -0.00199 3.13101 D18 -0.00042 -0.00004 0.00141 -0.00159 -0.00018 -0.00061 D19 0.03420 0.00019 -0.00527 0.00701 0.00175 0.03595 D20 3.13720 0.00005 -0.00599 0.00294 -0.00309 3.13411 D21 -3.11537 0.00014 -0.00589 0.00585 -0.00003 -3.11540 D22 -0.01237 0.00000 -0.00661 0.00178 -0.00486 -0.01723 D23 -0.02281 -0.00010 0.00593 -0.00512 0.00082 -0.02199 D24 3.08386 -0.00022 0.00937 -0.00970 -0.00033 3.08352 D25 -3.12309 0.00005 0.00646 -0.00067 0.00575 -3.11734 D26 -0.01643 -0.00007 0.00990 -0.00526 0.00461 -0.01182 D27 2.63404 -0.00073 -0.05162 -0.00628 -0.05790 2.57615 D28 -0.54884 -0.00085 -0.05231 -0.01062 -0.06294 -0.61179 D29 -0.00263 -0.00004 -0.00218 0.00037 -0.00182 -0.00445 D30 3.12879 -0.00010 0.00240 -0.00328 -0.00088 3.12790 D31 -3.10947 0.00010 -0.00546 0.00494 -0.00056 -3.11002 D32 0.02195 0.00004 -0.00088 0.00128 0.00038 0.02233 D33 3.09123 -0.00012 0.00943 -0.00640 0.00304 3.09427 D34 -0.06675 -0.00022 0.01904 -0.01200 0.00703 -0.05972 D35 3.13270 -0.00011 0.00027 -0.00304 -0.00277 3.12993 D36 -0.01311 -0.00008 0.00002 -0.00216 -0.00213 -0.01524 D37 0.00655 -0.00000 -0.00873 0.00224 -0.00650 0.00004 D38 -3.13927 0.00003 -0.00898 0.00313 -0.00586 3.13806 D39 3.13230 0.00010 -0.00579 0.00508 -0.00071 3.13159 D40 -0.00893 0.00012 -0.00420 0.00367 -0.00053 -0.00947 D41 -0.00522 0.00008 -0.00556 0.00423 -0.00133 -0.00655 D42 3.13673 0.00009 -0.00397 0.00282 -0.00115 3.13558 D43 -3.13863 -0.00002 0.00020 -0.00022 -0.00001 -3.13864 D44 0.00362 -0.00004 0.00229 -0.00215 0.00014 0.00376 D45 -0.00120 0.00001 -0.00004 0.00066 0.00062 -0.00058 D46 3.14105 -0.00001 0.00205 -0.00127 0.00078 -3.14136 D47 0.00904 -0.00012 0.00737 -0.00645 0.00092 0.00997 D48 -3.13771 -0.00018 0.01236 -0.00847 0.00389 -3.13381 D49 -3.13291 -0.00014 0.00580 -0.00506 0.00074 -3.13216 D50 0.00353 -0.00020 0.01079 -0.00707 0.00371 0.00725 D51 3.12397 0.00002 0.00061 0.00183 0.00244 3.12640 D52 -0.01727 0.00004 0.00218 0.00044 0.00262 -0.01465 D53 -0.00629 0.00007 -0.00345 0.00368 0.00023 -0.00606 D54 3.13094 0.00011 -0.00721 0.00649 -0.00071 3.13023 D55 3.14112 0.00015 -0.00907 0.00596 -0.00312 3.13800 D56 -0.00485 0.00018 -0.01282 0.00877 -0.00406 -0.00890 D57 3.04294 0.00036 0.03314 0.00088 0.03402 3.07695 D58 -0.10414 0.00029 0.03844 -0.00127 0.03718 -0.06696 D59 -0.00013 0.00001 -0.00215 0.00121 -0.00095 -0.00108 D60 3.14074 0.00002 -0.00279 0.00163 -0.00116 3.13958 D61 -3.13737 -0.00002 0.00158 -0.00160 -0.00002 -3.13739 D62 0.00350 -0.00002 0.00094 -0.00118 -0.00023 0.00327 D63 0.00391 -0.00005 0.00392 -0.00340 0.00052 0.00443 D64 -3.13836 -0.00003 0.00176 -0.00140 0.00036 -3.13800 D65 -3.13696 -0.00006 0.00456 -0.00383 0.00074 -3.13622 D66 0.00396 -0.00004 0.00240 -0.00183 0.00057 0.00453 D67 -0.98431 -0.00035 -0.03294 0.00111 -0.03182 -1.01613 D68 1.14535 0.00004 -0.03639 0.00409 -0.03230 1.11306 D69 -3.06031 -0.00030 -0.03033 -0.00051 -0.03085 -3.09115 Item Value Threshold Converged? Maximum Force 0.005459 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.154134 0.001800 NO RMS Displacement 0.044525 0.001200 NO Predicted change in Energy=-8.893795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784021 -0.295426 -0.320069 2 6 0 0.385795 -0.180732 1.129028 3 6 0 1.070981 -0.873189 2.129377 4 6 0 0.707291 -0.763730 3.465175 5 6 0 -0.346114 0.071191 3.857690 6 6 0 -1.049309 0.758411 2.851893 7 6 0 -0.686971 0.628095 1.519356 8 1 0 -1.255480 1.160038 0.763410 9 1 0 -1.903597 1.369879 3.115903 10 7 0 -0.666346 0.129162 5.210376 11 6 0 -1.114757 1.202593 5.736560 12 6 0 -1.512836 1.271435 7.141979 13 6 0 -1.984795 2.477098 7.671777 14 6 0 -2.382725 2.556160 9.018159 15 6 0 -2.300721 1.443276 9.838734 16 6 0 -1.823958 0.234885 9.312257 17 6 0 -1.440407 0.150196 7.990241 18 1 0 -1.073779 -0.776010 7.569251 19 1 0 -1.758498 -0.633830 9.954970 20 1 0 -2.596016 1.503487 10.877083 21 8 0 -2.831333 3.797678 9.392660 22 6 0 -3.331586 3.957607 10.713460 23 1 0 -4.168059 3.278692 10.901808 24 1 0 -2.544798 3.781360 11.452688 25 1 0 -3.676980 4.986380 10.783013 26 8 0 -2.063880 3.587456 6.886411 27 1 0 -2.422769 4.305422 7.426886 28 1 0 -1.213474 2.129593 5.165269 29 1 0 1.238974 -1.316341 4.230143 30 1 0 1.897976 -1.521073 1.859150 31 1 0 -0.090789 -0.367455 -0.970175 32 1 0 1.356443 0.579705 -0.643797 33 1 0 1.405639 -1.175505 -0.492666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507190 0.000000 3 C 2.532971 1.396308 0.000000 4 C 3.814874 2.429162 1.388743 0.000000 5 C 4.343419 2.836328 2.426330 1.400294 0.000000 6 C 3.812219 2.431003 2.771241 2.403887 1.406550 7 C 2.529860 1.399065 2.390894 2.768998 2.427784 8 H 2.729810 2.150610 3.378209 3.853944 3.403983 9 H 4.669308 3.404906 3.853920 3.389840 2.159304 10 N 5.733207 4.226161 3.676353 2.393713 1.391283 11 C 6.521670 5.039305 4.700861 3.513613 2.324012 12 C 7.963213 6.470639 6.033382 4.752867 3.686241 13 C 8.900721 7.449250 7.161033 5.953637 4.798012 14 C 10.264616 8.797368 8.434681 7.169763 6.078922 15 C 10.758253 9.258172 8.727461 7.385206 6.440185 16 C 9.993222 8.486517 7.823187 6.449249 5.653593 17 C 8.614401 7.107796 6.457872 5.091570 4.275710 18 H 8.119344 6.630323 5.848219 4.473902 3.875942 19 H 10.590342 9.093984 8.324851 6.943661 6.298309 20 H 11.833721 10.332104 9.778437 8.425467 7.509022 21 O 11.142773 9.719325 9.476304 8.274261 7.120317 22 C 12.520594 11.081791 10.789145 9.546789 8.427268 23 H 12.776069 11.323093 11.029107 9.767995 8.632202 24 H 12.895698 11.439603 11.030087 9.748553 8.734046 25 H 13.079620 11.679239 11.478811 10.287680 9.122163 26 O 8.667218 7.303945 7.235612 6.190078 4.948534 27 H 9.563818 8.226581 8.190721 7.154630 5.914420 28 H 6.321363 4.917978 4.842734 3.866649 2.588261 29 H 4.685475 3.410929 2.153560 1.083163 2.139268 30 H 2.737171 2.148554 1.084757 2.137900 3.400795 31 H 1.092300 2.160706 3.348537 4.523969 4.854471 32 H 1.094679 2.159475 3.143706 4.371484 4.839492 33 H 1.091209 2.158599 2.660546 4.040019 4.852679 6 7 8 9 10 6 C 0.000000 7 C 1.387056 0.000000 8 H 2.136719 1.085182 0.000000 9 H 1.083237 2.139950 2.449145 0.000000 10 N 2.470842 3.724646 4.602748 2.730748 0.000000 11 C 2.919398 4.277600 4.975322 2.741915 1.276791 12 C 4.345444 5.719250 6.384730 4.046192 2.398420 13 C 5.201952 6.554041 7.070508 4.689192 3.648233 14 C 6.559935 7.926227 8.447527 6.039326 4.830682 15 C 7.130991 8.513564 9.139708 6.734950 5.081316 16 C 6.527669 7.885217 8.617531 6.299949 4.263410 17 C 5.188979 6.532106 7.299387 5.045923 2.885699 18 H 4.960697 6.222729 7.078189 5.012559 2.559224 19 H 7.272894 8.596523 9.378473 7.128025 4.928095 20 H 8.206773 9.590507 10.207908 7.793152 6.141984 21 O 7.429293 8.754055 9.159935 6.793569 5.969647 22 C 8.789077 10.129718 10.542300 8.152199 7.214182 23 H 8.993306 10.352490 10.759132 8.330166 7.387417 24 H 9.238419 10.586109 11.081260 8.702205 7.472188 25 H 9.363923 10.665372 10.995317 8.660748 7.981903 26 O 5.030924 6.281639 6.636039 4.377222 4.089253 27 H 5.949642 7.171795 7.460423 5.241329 5.043717 28 H 2.694216 3.977987 4.507567 2.292016 2.074394 29 H 3.382367 3.852072 4.936900 4.281712 2.584682 30 H 3.855914 3.378807 4.281739 4.938521 4.530976 31 H 4.098114 2.746692 2.587481 4.795898 6.227127 32 H 4.247285 2.976090 3.023104 5.038609 6.210154 33 H 4.577431 3.417634 3.756866 5.518315 6.206446 11 12 13 14 15 11 C 0.000000 12 C 1.462329 0.000000 13 C 2.475156 1.398948 0.000000 14 C 3.769454 2.434600 1.406181 0.000000 15 C 4.276946 2.814744 2.421631 1.385127 0.000000 16 C 3.771608 2.425147 2.782905 2.405625 1.401674 17 C 2.508518 1.407825 2.410861 2.780871 2.414358 18 H 2.697277 2.137139 3.379819 3.862128 3.403112 19 H 4.645625 3.406362 3.865495 3.382796 2.149857 20 H 5.358138 3.895913 3.405216 2.146908 1.081200 21 O 4.800851 3.631240 2.328518 1.372176 2.454331 22 C 6.105240 4.824816 3.641096 2.395503 2.854766 23 H 6.349222 5.021514 3.980237 2.693994 2.825921 24 H 6.431888 5.093809 4.038563 2.730259 2.851501 25 H 6.807990 5.633957 4.340481 3.270440 3.916547 26 O 2.812573 2.394351 1.362332 2.389473 3.656475 27 H 3.767711 3.180287 1.895933 2.365094 3.744834 28 H 1.093366 2.175646 2.645427 4.048935 4.847104 29 H 3.762229 4.769469 6.052083 7.144093 7.183399 30 H 5.615089 6.880408 8.052821 9.284376 9.491585 31 H 6.963753 8.397334 9.293120 10.656797 11.180119 32 H 6.870501 8.326437 9.160391 10.547092 11.135711 33 H 7.128184 8.531871 9.565286 10.896460 11.284191 16 17 18 19 20 16 C 0.000000 17 C 1.379134 0.000000 18 H 2.150058 1.081437 0.000000 19 H 1.082604 2.139168 2.486103 0.000000 20 H 2.157338 3.391267 4.295937 2.473834 0.000000 21 O 3.703345 4.147961 5.228044 4.594065 2.742663 22 C 4.253818 5.048649 6.114808 4.912352 2.567205 23 H 4.157673 5.069990 6.092710 4.691515 2.371346 24 H 4.204585 5.137467 6.165598 4.728142 2.350032 25 H 5.307874 6.015856 7.092960 5.996082 3.647997 26 O 4.145120 3.663593 4.526191 5.227673 4.533383 27 H 4.525755 4.306774 5.259372 5.588262 4.448001 28 H 4.600013 3.456874 3.773748 5.556509 5.910014 29 H 6.133167 4.844394 4.097612 6.498023 8.175598 30 H 8.513811 7.178316 6.480100 8.927446 10.519841 31 H 10.444859 9.076259 8.605520 11.054908 12.252923 32 H 10.457383 9.085894 8.671684 11.113478 12.214991 33 H 10.419022 9.045285 8.444029 10.929697 12.347528 21 22 23 24 25 21 O 0.000000 22 C 1.421387 0.000000 23 H 2.081756 1.093658 0.000000 24 H 2.079924 1.093873 1.786371 0.000000 25 H 2.015245 1.087433 1.780862 1.783922 0.000000 26 O 2.629536 4.048504 4.543821 4.595625 4.443263 27 H 2.070989 3.427606 4.021851 4.061602 3.646963 28 H 4.823983 6.213731 6.554226 6.635691 6.766768 29 H 8.328996 9.525646 9.739684 9.616062 10.335909 30 H 10.363844 11.651740 11.899756 11.827511 12.371840 31 H 11.499881 12.873082 13.071438 13.325252 13.403796 32 H 11.341221 12.742650 13.080736 13.107068 13.241078 33 H 11.849226 13.204825 13.443959 13.522868 13.818206 26 27 28 29 30 26 O 0.000000 27 H 0.967672 0.000000 28 H 2.410578 3.363263 0.000000 29 H 6.481654 7.431807 4.331677 0.000000 30 H 8.189428 9.144210 5.825711 2.469373 0.000000 31 H 9.014453 9.888607 6.718582 5.450868 3.645697 32 H 8.800524 9.659159 6.538492 5.231069 3.312292 33 H 9.443207 10.364197 7.056604 4.727847 2.427520 31 32 33 31 H 0.000000 32 H 1.760146 0.000000 33 H 1.766425 1.762391 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.548174 -0.719515 -0.053934 2 6 0 5.094588 -0.323927 -0.006846 3 6 0 4.653613 0.892186 -0.532475 4 6 0 3.313566 1.254633 -0.493606 5 6 0 2.351595 0.395346 0.051427 6 6 0 2.793273 -0.823827 0.596334 7 6 0 4.136773 -1.167387 0.566345 8 1 0 4.450737 -2.108642 1.005760 9 1 0 2.082734 -1.487214 1.074304 10 7 0 1.027396 0.821812 0.068495 11 6 0 0.065303 -0.009202 -0.049775 12 6 0 -1.334519 0.407399 0.023355 13 6 0 -2.350489 -0.542508 -0.126771 14 6 0 -3.701151 -0.159506 -0.046997 15 6 0 -4.041267 1.165636 0.169562 16 6 0 -3.025801 2.120687 0.315838 17 6 0 -1.699613 1.748580 0.246760 18 1 0 -0.905387 2.473604 0.361000 19 1 0 -3.292756 3.156430 0.483183 20 1 0 -5.078909 1.465055 0.220956 21 8 0 -4.583277 -1.198793 -0.203854 22 6 0 -5.970717 -0.925895 -0.059361 23 1 0 -6.188380 -0.508017 0.927599 24 1 0 -6.314785 -0.233313 -0.832992 25 1 0 -6.479282 -1.880818 -0.168880 26 8 0 -2.039878 -1.849797 -0.351415 27 1 0 -2.869961 -2.343433 -0.412042 28 1 0 0.239068 -1.074620 -0.223385 29 1 0 2.986369 2.206675 -0.893357 30 1 0 5.372672 1.576247 -0.970325 31 1 0 6.865323 -1.187100 0.880892 32 1 0 6.736595 -1.440037 -0.856223 33 1 0 7.189465 0.145033 -0.232935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4580096 0.1476374 0.1360468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.5151997014 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.25D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.56D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 0.002774 0.000003 -0.000287 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046468616 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0041 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 0.000095218 -0.000034004 -0.000000796 2 6 -0.000914887 0.000528214 0.000968808 3 6 -0.000206667 0.000230294 0.000538711 4 6 -0.000628239 0.000506045 0.000021174 5 6 0.001462506 0.000871483 -0.010160611 6 6 0.000807260 -0.000851928 0.001798470 7 6 0.001138691 -0.000609057 -0.000101744 8 1 -0.000136844 -0.000123725 -0.000059259 9 1 -0.000283289 -0.000113598 0.000117742 10 7 -0.001324525 -0.000774284 0.007715243 11 6 0.000004585 0.000575815 -0.001156762 12 6 -0.000830693 0.000040888 0.002892871 13 6 0.000458969 -0.000805657 -0.000405524 14 6 0.000351024 -0.001590183 0.000499432 15 6 0.000496344 0.000052400 -0.001470925 16 6 -0.000076362 0.000792495 0.000081644 17 6 -0.000084261 0.001145706 -0.001048306 18 1 0.000021899 -0.000185590 0.000159449 19 1 -0.000090455 -0.000081916 0.000085602 20 1 -0.000130753 -0.000492278 -0.000043706 21 8 -0.000414067 0.000529450 -0.000574271 22 6 0.000188759 -0.000200648 0.000583576 23 1 -0.000011028 0.000048069 -0.000244417 24 1 -0.000291332 0.000496347 0.000086512 25 1 0.000343038 0.000214049 0.000161939 26 8 -0.000281839 -0.000137773 -0.000120824 27 1 -0.000059580 0.000182261 0.000145632 28 1 0.000390820 -0.000031819 -0.000157569 29 1 -0.000086479 -0.000190796 -0.000006460 30 1 0.000069031 0.000003113 -0.000154265 31 1 -0.000060816 -0.000027179 -0.000077609 32 1 0.000063717 0.000091241 -0.000008480 33 1 0.000020254 -0.000057437 -0.000065278 ------------------------------------------------------------------- Cartesian Forces: Max 0.010160611 RMS 0.001422279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007288693 RMS 0.000730685 Search for a local minimum. Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -8.03D-05 DEPred=-8.89D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.6453D+00 3.4702D-01 Trust test= 9.03D-01 RLast= 1.16D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.00625 0.00710 0.01913 0.01962 Eigenvalues --- 0.02212 0.02640 0.02670 0.02766 0.02772 Eigenvalues --- 0.02779 0.02825 0.02828 0.02833 0.02840 Eigenvalues --- 0.02845 0.02847 0.02852 0.02861 0.02868 Eigenvalues --- 0.02871 0.02889 0.02932 0.03050 0.03373 Eigenvalues --- 0.04709 0.07058 0.07119 0.10293 0.10721 Eigenvalues --- 0.15733 0.15884 0.15974 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16023 0.16027 0.16075 0.16139 0.16711 Eigenvalues --- 0.21838 0.22058 0.22098 0.22988 0.23505 Eigenvalues --- 0.24128 0.24771 0.24965 0.24988 0.25023 Eigenvalues --- 0.25054 0.25797 0.26593 0.31246 0.31532 Eigenvalues --- 0.31960 0.32093 0.32146 0.32175 0.32462 Eigenvalues --- 0.32837 0.33010 0.33204 0.33231 0.33243 Eigenvalues --- 0.33255 0.33281 0.33640 0.34388 0.43057 Eigenvalues --- 0.48733 0.49931 0.50278 0.50332 0.51467 Eigenvalues --- 0.52035 0.52501 0.53214 0.55125 0.56134 Eigenvalues --- 0.56267 0.56440 0.56565 0.57077 0.57457 Eigenvalues --- 0.59508 0.77790 0.84324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-1.72697275D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.99148 -0.89657 -0.46279 0.36788 Iteration 1 RMS(Cart)= 0.03538727 RMS(Int)= 0.00030027 Iteration 2 RMS(Cart)= 0.00051735 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84818 0.00018 0.00007 0.00039 0.00046 2.84863 R2 2.06415 0.00010 0.00026 0.00001 0.00027 2.06442 R3 2.06864 0.00011 0.00033 -0.00002 0.00031 2.06895 R4 2.06209 0.00007 0.00026 -0.00004 0.00022 2.06230 R5 2.63864 -0.00042 -0.00014 0.00025 0.00011 2.63875 R6 2.64385 -0.00114 -0.00053 -0.00112 -0.00165 2.64220 R7 2.62434 -0.00082 -0.00042 -0.00054 -0.00095 2.62339 R8 2.04989 0.00009 0.00029 -0.00005 0.00024 2.05013 R9 2.64617 -0.00107 -0.00044 -0.00117 -0.00161 2.64457 R10 2.04688 0.00005 0.00014 -0.00002 0.00011 2.04699 R11 2.65799 -0.00237 -0.00039 -0.00322 -0.00361 2.65438 R12 2.62914 0.00729 0.00187 0.00898 0.01084 2.63998 R13 2.62116 -0.00016 -0.00020 0.00060 0.00040 2.62155 R14 2.04702 0.00019 0.00039 0.00025 0.00064 2.04766 R15 2.05070 0.00005 0.00013 0.00001 0.00014 2.05083 R16 2.41278 0.00025 -0.00006 -0.00025 -0.00031 2.41248 R17 2.76340 0.00087 0.00303 0.00170 0.00474 2.76814 R18 2.06616 0.00002 -0.00023 0.00011 -0.00011 2.06605 R19 2.64363 -0.00123 -0.00123 -0.00083 -0.00206 2.64157 R20 2.66040 -0.00154 -0.00075 -0.00140 -0.00214 2.65826 R21 2.65730 -0.00044 0.00066 -0.00039 0.00026 2.65756 R22 2.57443 0.00004 -0.00066 0.00039 -0.00026 2.57417 R23 2.61751 -0.00077 -0.00095 -0.00057 -0.00152 2.61599 R24 2.59304 0.00105 0.00043 0.00142 0.00186 2.59489 R25 2.64878 -0.00098 -0.00022 -0.00063 -0.00085 2.64793 R26 2.04317 -0.00003 0.00046 -0.00030 0.00016 2.04333 R27 2.60618 -0.00048 -0.00056 0.00009 -0.00047 2.60571 R28 2.04582 0.00011 0.00025 0.00007 0.00032 2.04614 R29 2.04362 0.00010 0.00036 -0.00004 0.00032 2.04394 R30 2.68603 0.00053 0.00031 0.00118 0.00149 2.68753 R31 2.06671 -0.00006 0.00033 -0.00053 -0.00020 2.06652 R32 2.06712 -0.00023 -0.00036 -0.00013 -0.00049 2.06663 R33 2.05495 0.00010 0.00026 0.00012 0.00038 2.05533 R34 1.82864 0.00024 0.00014 0.00045 0.00058 1.82922 A1 1.94512 0.00003 0.00011 0.00008 0.00018 1.94530 A2 1.94084 -0.00005 -0.00002 0.00001 -0.00001 1.94083 A3 1.94332 0.00007 0.00019 0.00007 0.00025 1.94357 A4 1.87078 0.00001 -0.00009 0.00001 -0.00007 1.87070 A5 1.88484 -0.00006 -0.00008 -0.00019 -0.00027 1.88458 A6 1.87560 -0.00001 -0.00013 0.00001 -0.00012 1.87548 A7 2.11931 -0.00012 -0.00050 -0.00040 -0.00091 2.11840 A8 2.11160 0.00001 0.00032 -0.00022 0.00010 2.11170 A9 2.05227 0.00011 0.00019 0.00062 0.00081 2.05308 A10 2.11942 -0.00031 0.00017 -0.00049 -0.00032 2.11910 A11 2.08499 0.00001 -0.00035 -0.00025 -0.00060 2.08439 A12 2.07870 0.00030 0.00017 0.00074 0.00091 2.07961 A13 2.11020 -0.00025 -0.00064 -0.00143 -0.00207 2.10814 A14 2.10662 0.00009 -0.00031 0.00073 0.00042 2.10704 A15 2.06632 0.00015 0.00094 0.00071 0.00164 2.06796 A16 2.05665 0.00082 0.00061 0.00290 0.00351 2.06016 A17 2.06069 -0.00031 0.00103 -0.00000 0.00103 2.06171 A18 2.16496 -0.00052 -0.00183 -0.00282 -0.00465 2.16031 A19 2.10653 -0.00034 -0.00024 -0.00153 -0.00177 2.10476 A20 2.08954 0.00006 -0.00162 0.00020 -0.00142 2.08812 A21 2.08655 0.00027 0.00177 0.00132 0.00308 2.08964 A22 2.12075 -0.00004 -0.00022 -0.00010 -0.00031 2.12043 A23 2.08373 0.00001 -0.00002 0.00010 0.00008 2.08381 A24 2.07867 0.00003 0.00022 -0.00000 0.00022 2.07889 A25 2.11361 -0.00194 -0.00463 -0.00709 -0.01172 2.10189 A26 2.13088 -0.00004 0.00018 -0.00038 -0.00018 2.13070 A27 2.12843 -0.00027 -0.00115 -0.00092 -0.00205 2.12638 A28 2.02381 0.00031 0.00091 0.00129 0.00222 2.02603 A29 2.09023 -0.00003 -0.00009 -0.00011 -0.00020 2.09003 A30 2.12655 -0.00043 -0.00064 -0.00094 -0.00159 2.12497 A31 2.06640 0.00045 0.00073 0.00105 0.00179 2.06819 A32 2.10196 -0.00006 -0.00045 -0.00038 -0.00083 2.10113 A33 2.09867 0.00025 -0.00001 0.00129 0.00127 2.09994 A34 2.08256 -0.00018 0.00047 -0.00091 -0.00045 2.08212 A35 2.10052 -0.00032 -0.00002 -0.00043 -0.00044 2.10008 A36 1.98745 -0.00096 -0.00083 -0.00166 -0.00248 1.98498 A37 2.19521 0.00128 0.00082 0.00209 0.00292 2.19813 A38 2.08321 0.00017 -0.00006 0.00066 0.00060 2.08381 A39 2.10369 0.00036 0.00106 0.00074 0.00181 2.10550 A40 2.09628 -0.00054 -0.00101 -0.00139 -0.00240 2.09388 A41 2.10318 -0.00003 0.00022 -0.00034 -0.00011 2.10306 A42 2.08215 -0.00004 -0.00055 0.00010 -0.00045 2.08170 A43 2.09786 0.00007 0.00033 0.00024 0.00057 2.09842 A44 2.11106 -0.00021 -0.00043 -0.00054 -0.00097 2.11009 A45 2.05443 0.00033 0.00028 0.00112 0.00139 2.05582 A46 2.11770 -0.00012 0.00015 -0.00058 -0.00043 2.11727 A47 2.06063 0.00143 0.00031 0.00220 0.00251 2.06314 A48 1.93839 -0.00026 -0.00081 0.00004 -0.00077 1.93761 A49 1.93552 0.00056 0.00074 0.00058 0.00132 1.93685 A50 1.85216 -0.00013 -0.00092 0.00029 -0.00063 1.85153 A51 1.91104 0.00018 0.00094 0.00076 0.00170 1.91274 A52 1.91064 0.00018 0.00101 -0.00003 0.00099 1.91163 A53 1.91523 -0.00055 -0.00102 -0.00171 -0.00273 1.91250 A54 1.87996 -0.00001 -0.00167 0.00164 -0.00002 1.87994 D1 2.41959 -0.00000 0.00082 0.00124 0.00206 2.42165 D2 -0.72326 0.00001 0.00172 0.00051 0.00223 -0.72103 D3 -1.77734 -0.00000 0.00077 0.00132 0.00208 -1.77526 D4 1.36299 0.00001 0.00167 0.00058 0.00225 1.36524 D5 0.31380 -0.00000 0.00072 0.00139 0.00210 0.31590 D6 -2.82906 0.00002 0.00162 0.00065 0.00227 -2.82678 D7 3.13737 0.00001 0.00196 -0.00156 0.00040 3.13777 D8 -0.01765 -0.00002 0.00040 -0.00102 -0.00061 -0.01826 D9 -0.00301 -0.00001 0.00108 -0.00084 0.00024 -0.00277 D10 3.12516 -0.00004 -0.00047 -0.00030 -0.00078 3.12438 D11 -3.12330 0.00005 0.00048 0.00157 0.00205 -3.12125 D12 0.02757 0.00012 0.00172 0.00233 0.00405 0.03162 D13 0.01708 0.00006 0.00135 0.00086 0.00221 0.01929 D14 -3.11524 0.00014 0.00259 0.00162 0.00421 -3.11103 D15 -0.02396 -0.00009 -0.00403 0.00025 -0.00378 -0.02774 D16 3.12761 -0.00008 -0.00236 -0.00106 -0.00342 3.12419 D17 3.13101 -0.00006 -0.00248 -0.00028 -0.00276 3.12825 D18 -0.00061 -0.00005 -0.00080 -0.00160 -0.00240 -0.00300 D19 0.03595 0.00016 0.00443 0.00044 0.00487 0.04082 D20 3.13411 0.00010 -0.00038 0.00234 0.00196 3.13607 D21 -3.11540 0.00015 0.00279 0.00173 0.00451 -3.11089 D22 -0.01723 0.00008 -0.00203 0.00363 0.00160 -0.01563 D23 -0.02199 -0.00010 -0.00203 -0.00043 -0.00247 -0.02446 D24 3.08352 -0.00020 -0.00498 -0.00075 -0.00572 3.07780 D25 -3.11734 -0.00005 0.00300 -0.00254 0.00045 -3.11688 D26 -0.01182 -0.00014 0.00005 -0.00287 -0.00280 -0.01462 D27 2.57615 -0.00035 -0.03559 0.00199 -0.03360 2.54255 D28 -0.61179 -0.00038 -0.04066 0.00418 -0.03647 -0.64825 D29 -0.00445 -0.00001 -0.00085 -0.00025 -0.00110 -0.00555 D30 3.12790 -0.00009 -0.00209 -0.00101 -0.00310 3.12480 D31 -3.11002 0.00009 0.00213 0.00009 0.00224 -3.10778 D32 0.02233 0.00001 0.00090 -0.00066 0.00024 0.02257 D33 3.09427 -0.00023 -0.00159 0.00268 0.00108 3.09535 D34 -0.05972 -0.00042 -0.00204 0.00177 -0.00026 -0.05998 D35 3.12993 -0.00012 -0.00310 -0.00094 -0.00405 3.12588 D36 -0.01524 -0.00009 -0.00235 -0.00035 -0.00271 -0.01794 D37 0.00004 0.00006 -0.00269 -0.00007 -0.00275 -0.00271 D38 3.13806 0.00009 -0.00193 0.00052 -0.00141 3.13665 D39 3.13159 0.00013 0.00194 0.00284 0.00479 3.13638 D40 -0.00947 0.00014 0.00134 0.00320 0.00454 -0.00492 D41 -0.00655 0.00010 0.00122 0.00227 0.00349 -0.00306 D42 3.13558 0.00012 0.00062 0.00263 0.00325 3.13883 D43 -3.13864 -0.00003 0.00002 -0.00130 -0.00127 -3.13992 D44 0.00376 -0.00005 -0.00092 -0.00079 -0.00171 0.00205 D45 -0.00058 -0.00000 0.00076 -0.00071 0.00005 -0.00053 D46 -3.14136 -0.00002 -0.00018 -0.00021 -0.00039 3.14144 D47 0.00997 -0.00014 -0.00263 -0.00253 -0.00516 0.00481 D48 -3.13381 -0.00022 -0.00159 -0.00332 -0.00491 -3.13872 D49 -3.13216 -0.00016 -0.00204 -0.00288 -0.00492 -3.13708 D50 0.00725 -0.00024 -0.00099 -0.00367 -0.00467 0.00258 D51 3.12640 0.00002 0.00179 0.00362 0.00540 3.13181 D52 -0.01465 0.00003 0.00119 0.00397 0.00516 -0.00949 D53 -0.00606 0.00008 0.00203 0.00114 0.00317 -0.00288 D54 3.13023 0.00014 0.00287 0.00302 0.00589 3.13612 D55 3.13800 0.00017 0.00086 0.00204 0.00290 3.14090 D56 -0.00890 0.00024 0.00170 0.00392 0.00562 -0.00329 D57 3.07695 0.00031 0.02531 0.00097 0.02628 3.10324 D58 -0.06696 0.00022 0.02642 0.00012 0.02654 -0.04042 D59 -0.00108 0.00002 -0.00005 0.00043 0.00038 -0.00071 D60 3.13958 0.00004 0.00008 0.00104 0.00113 3.14070 D61 -3.13739 -0.00005 -0.00089 -0.00145 -0.00234 -3.13972 D62 0.00327 -0.00003 -0.00075 -0.00083 -0.00159 0.00168 D63 0.00443 -0.00006 -0.00136 -0.00064 -0.00200 0.00243 D64 -3.13800 -0.00004 -0.00038 -0.00116 -0.00154 -3.13955 D65 -3.13622 -0.00008 -0.00149 -0.00126 -0.00276 -3.13898 D66 0.00453 -0.00006 -0.00052 -0.00178 -0.00230 0.00223 D67 -1.01613 -0.00024 -0.01757 -0.00484 -0.02241 -1.03854 D68 1.11306 0.00020 -0.01642 -0.00344 -0.01986 1.09320 D69 -3.09115 -0.00023 -0.01780 -0.00500 -0.02280 -3.11395 Item Value Threshold Converged? Maximum Force 0.007289 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.130461 0.001800 NO RMS Displacement 0.035406 0.001200 NO Predicted change in Energy=-7.888537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791977 -0.267980 -0.315784 2 6 0 0.388907 -0.169597 1.133425 3 6 0 1.095669 -0.842890 2.131924 4 6 0 0.727915 -0.749277 3.467289 5 6 0 -0.349024 0.053940 3.859066 6 6 0 -1.074529 0.720062 2.857599 7 6 0 -0.708819 0.603043 1.524531 8 1 0 -1.295787 1.115420 0.769073 9 1 0 -1.949098 1.300842 3.125852 10 7 0 -0.675089 0.102065 5.216649 11 6 0 -1.120103 1.179582 5.736934 12 6 0 -1.526679 1.254868 7.142200 13 6 0 -1.989564 2.465190 7.666475 14 6 0 -2.389263 2.551020 9.012063 15 6 0 -2.323012 1.438515 9.833216 16 6 0 -1.857219 0.224720 9.310565 17 6 0 -1.468162 0.134485 7.990788 18 1 0 -1.108393 -0.796144 7.573211 19 1 0 -1.805424 -0.643999 9.954802 20 1 0 -2.624272 1.500103 10.869858 21 8 0 -2.822742 3.800593 9.381151 22 6 0 -3.294824 3.982989 10.710234 23 1 0 -4.146115 3.328567 10.917341 24 1 0 -2.500468 3.792571 11.437370 25 1 0 -3.609819 5.021789 10.778244 26 8 0 -2.058483 3.574284 6.878613 27 1 0 -2.408228 4.297689 7.418380 28 1 0 -1.207926 2.104667 5.160893 29 1 0 1.274406 -1.289176 4.230983 30 1 0 1.942627 -1.463611 1.859275 31 1 0 -0.079602 -0.364120 -0.967353 32 1 0 1.338481 0.624942 -0.636262 33 1 0 1.439805 -1.128646 -0.490603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507432 0.000000 3 C 2.532593 1.396365 0.000000 4 C 3.814104 2.428554 1.388238 0.000000 5 C 4.339919 2.832602 2.423729 1.399444 0.000000 6 C 3.811881 2.430209 2.771134 2.404056 1.404640 7 C 2.529394 1.398192 2.390780 2.768986 2.425082 8 H 2.729372 2.149934 3.378077 3.853937 3.401641 9 H 4.671141 3.405617 3.854100 3.389096 2.156990 10 N 5.735593 4.228310 3.680224 2.398638 1.397020 11 C 6.510521 5.028886 4.690004 3.505276 2.321211 12 C 7.957183 6.465597 6.031597 4.754447 3.688911 13 C 8.883899 7.435051 7.147959 5.945642 4.796025 14 C 10.250648 8.785951 8.426132 7.166121 6.078763 15 C 10.752558 9.253480 8.729381 7.390509 6.442371 16 C 9.996379 8.489180 7.835319 6.463394 5.658856 17 C 8.617967 7.110879 6.469527 5.105471 4.281365 18 H 8.131827 6.641183 5.870918 4.498091 3.885119 19 H 10.600605 9.102574 8.345857 6.965395 6.306046 20 H 11.828587 10.327888 9.781568 8.431779 7.511281 21 O 11.119804 9.700624 9.458709 8.263308 7.116889 22 C 12.503830 11.069287 10.777427 9.541333 8.429333 23 H 12.786830 11.337045 11.048118 9.792255 8.657963 24 H 12.863316 11.411334 11.000501 9.724867 8.719906 25 H 13.055073 11.660310 11.458399 10.274785 9.120708 26 O 8.639877 7.281041 7.210490 6.172061 4.942948 27 H 9.534357 8.202517 8.163913 7.135712 5.909183 28 H 6.294685 4.893123 4.813449 3.841975 2.576421 29 H 4.684940 3.410635 2.153408 1.083223 2.139581 30 H 2.735765 2.148343 1.084882 2.138108 3.399086 31 H 1.092445 2.161159 3.349030 4.523990 4.851978 32 H 1.094844 2.159809 3.142664 4.370400 4.835462 33 H 1.091323 2.159080 2.660401 4.039259 4.849540 6 7 8 9 10 6 C 0.000000 7 C 1.387266 0.000000 8 H 2.137102 1.085255 0.000000 9 H 1.083576 2.142299 2.452673 0.000000 10 N 2.471151 3.726104 4.603594 2.726095 0.000000 11 C 2.916128 4.271521 4.971380 2.742205 1.276627 12 C 4.341458 5.714190 6.378832 4.038762 2.400397 13 C 5.196927 6.544569 7.062391 4.687708 3.648815 14 C 6.554263 7.917174 8.438218 6.033587 4.831246 15 C 7.122789 8.505168 9.127884 6.719189 5.080792 16 C 6.519105 7.879357 8.606139 6.278308 4.262936 17 C 5.181455 6.527529 7.290070 5.025863 2.885458 18 H 4.953486 6.221247 7.070041 4.988300 2.558890 19 H 7.263963 8.592272 9.366584 7.101944 4.927917 20 H 8.197954 9.581692 10.195034 7.775937 6.141058 21 O 7.423116 8.741824 9.149297 6.792701 5.969473 22 C 8.788644 10.123665 10.537826 8.156454 7.218314 23 H 9.011014 10.366695 10.770781 8.345409 7.413247 24 H 9.224211 10.566337 11.064852 8.694484 7.459840 25 H 9.363181 10.657031 10.990812 8.669633 7.984213 26 O 5.028250 6.270252 6.629796 4.389046 4.090502 27 H 5.948016 7.160716 7.455042 5.255254 5.045260 28 H 2.690740 3.965742 4.502711 2.310165 2.073026 29 H 3.382413 3.852085 4.936881 4.280244 2.589908 30 H 3.855945 3.378355 4.281036 4.938820 4.536049 31 H 4.098243 2.746053 2.585212 4.798067 6.230073 32 H 4.247203 2.976734 3.025708 5.041678 6.211636 33 H 4.577123 3.417030 3.755806 5.519585 6.209681 11 12 13 14 15 11 C 0.000000 12 C 1.464836 0.000000 13 C 2.476263 1.397857 0.000000 14 C 3.770687 2.433198 1.406319 0.000000 15 C 4.277098 2.812373 2.420747 1.384322 0.000000 16 C 3.771729 2.423277 2.782130 2.404963 1.401223 17 C 2.508632 1.406693 2.410233 2.780480 2.413670 18 H 2.697321 2.137144 3.379564 3.861920 3.402444 19 H 4.646023 3.405016 3.864894 3.381978 2.149313 20 H 5.358373 3.893621 3.405276 2.147337 1.081285 21 O 4.800937 3.629518 2.327574 1.373158 2.456319 22 C 6.109191 4.826992 3.643060 2.398825 2.861455 23 H 6.372715 5.041167 3.995530 2.705770 2.841008 24 H 6.420910 5.082980 4.030212 2.726890 2.854186 25 H 6.809995 5.634712 4.341028 3.273202 3.922856 26 O 2.813998 2.394156 1.362192 2.389162 3.655293 27 H 3.769498 3.179963 1.896018 2.364538 3.743470 28 H 1.093306 2.179298 2.649317 4.052938 4.849514 29 H 3.754508 4.774246 6.045773 7.143410 7.194911 30 H 5.603840 6.880080 8.038730 9.276040 9.497460 31 H 6.957954 8.395237 9.284177 10.649945 11.177419 32 H 6.853458 8.313267 9.132242 10.521218 11.121079 33 H 7.117813 8.528824 9.550610 10.885879 11.284075 16 17 18 19 20 16 C 0.000000 17 C 1.378883 0.000000 18 H 2.149721 1.081607 0.000000 19 H 1.082773 2.139424 2.486157 0.000000 20 H 2.155544 3.389771 4.294010 2.470833 0.000000 21 O 3.704603 4.148294 5.228540 4.595478 2.747343 22 C 4.260325 5.054015 6.120581 4.919148 2.576790 23 H 4.177875 5.092966 6.117532 4.710265 2.379399 24 H 4.203169 5.130904 6.158401 4.729086 2.364911 25 H 5.313902 6.020161 7.097725 6.002920 3.658137 26 O 4.144210 3.663009 4.526122 5.226939 4.533473 27 H 4.524716 4.306233 5.259342 5.587226 4.448130 28 H 4.601691 3.457983 3.774107 5.558214 5.913021 29 H 6.156388 4.866686 4.134163 6.531747 8.188677 30 H 8.532937 7.196030 6.511781 8.958639 10.527619 31 H 10.447117 9.078822 8.613146 11.061206 12.250316 32 H 10.455240 9.085361 8.683439 11.120476 12.200824 33 H 10.429039 9.054599 8.463389 10.948647 12.348567 21 22 23 24 25 21 O 0.000000 22 C 1.422178 0.000000 23 H 2.081827 1.093553 0.000000 24 H 2.081336 1.093613 1.787144 0.000000 25 H 2.015608 1.087636 1.781562 1.782157 0.000000 26 O 2.626405 4.046838 4.553011 4.585331 4.439485 27 H 2.066736 3.423651 4.025192 4.051658 3.640992 28 H 4.826425 6.219198 6.577810 6.626753 6.770031 29 H 8.319652 9.521254 9.767957 9.591968 10.322333 30 H 10.344042 11.637689 11.919996 11.794424 12.346581 31 H 11.487437 12.868607 13.092686 13.304730 13.395129 32 H 11.302615 12.707752 13.071959 13.059249 13.195032 33 H 11.828704 13.191067 13.461442 13.491503 13.795414 26 27 28 29 30 26 O 0.000000 27 H 0.967980 0.000000 28 H 2.415324 3.368430 0.000000 29 H 6.463075 7.411772 4.306376 0.000000 30 H 8.159842 9.111870 5.793036 2.470211 0.000000 31 H 8.999233 9.872968 6.702494 5.450850 3.645287 32 H 8.758501 9.612708 6.502367 5.230489 3.309796 33 H 9.415992 10.334625 7.028811 4.727208 2.426305 31 32 33 31 H 0.000000 32 H 1.760348 0.000000 33 H 1.766462 1.762541 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.537237 -0.739850 -0.067631 2 6 0 5.087116 -0.331723 -0.013468 3 6 0 4.648460 0.869379 -0.574513 4 6 0 3.312480 1.243941 -0.529053 5 6 0 2.353797 0.408468 0.055204 6 6 0 2.791332 -0.793061 0.636500 7 6 0 4.132212 -1.147079 0.601587 8 1 0 4.446168 -2.073316 1.072006 9 1 0 2.080355 -1.430880 1.148198 10 7 0 1.026399 0.843460 0.076679 11 6 0 0.069671 0.006277 -0.039832 12 6 0 -1.335052 0.414860 0.034716 13 6 0 -2.344273 -0.540167 -0.118254 14 6 0 -3.697179 -0.163744 -0.042867 15 6 0 -4.043622 1.158190 0.178079 16 6 0 -3.033770 2.117723 0.329479 17 6 0 -1.705816 1.752883 0.260583 18 1 0 -0.915723 2.482248 0.377432 19 1 0 -3.306963 3.151266 0.501388 20 1 0 -5.082262 1.454001 0.231915 21 8 0 -4.571758 -1.209300 -0.208663 22 6 0 -5.964882 -0.943689 -0.102618 23 1 0 -6.212693 -0.536392 0.881535 24 1 0 -6.290931 -0.247406 -0.880353 25 1 0 -6.465074 -1.900129 -0.236717 26 8 0 -2.027160 -1.845956 -0.341686 27 1 0 -2.855210 -2.342660 -0.409542 28 1 0 0.252277 -1.057507 -0.214000 29 1 0 2.987005 2.185772 -0.953779 30 1 0 5.367351 1.531868 -1.044910 31 1 0 6.864182 -1.179633 0.877426 32 1 0 6.709284 -1.487327 -0.848887 33 1 0 7.182516 0.113469 -0.283150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4491747 0.1478316 0.1363512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.6551941207 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.27D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.54D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002613 0.000070 -0.000276 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046627548 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0041 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 0.000071444 0.000018139 -0.000095237 2 6 -0.000569406 0.000346660 0.000548204 3 6 -0.000077100 0.000005115 0.000222340 4 6 -0.000410018 0.000416986 0.000176941 5 6 0.000768892 0.000248934 -0.006090035 6 6 0.000444171 -0.000623682 0.001496187 7 6 0.000686552 -0.000333936 -0.000304139 8 1 -0.000043248 -0.000053527 -0.000010749 9 1 -0.000019071 -0.000089495 -0.000103012 10 7 -0.000630342 -0.000195168 0.004218479 11 6 -0.000331550 0.000330222 0.000323261 12 6 -0.000207920 0.000002294 0.000630337 13 6 0.000183670 -0.000371965 0.000012320 14 6 0.000128682 -0.000450126 0.000198733 15 6 0.000220313 -0.000025447 -0.000623451 16 6 -0.000066210 0.000376418 0.000208339 17 6 -0.000017246 0.000542478 -0.000692089 18 1 -0.000010489 -0.000047486 0.000120760 19 1 -0.000045082 0.000003730 -0.000000237 20 1 -0.000083817 -0.000177449 -0.000005995 21 8 -0.000267238 0.000096118 -0.000084326 22 6 0.000211526 -0.000177110 0.000049807 23 1 -0.000008556 0.000040378 -0.000091457 24 1 -0.000094477 0.000175057 0.000035013 25 1 0.000145228 0.000028057 0.000022843 26 8 -0.000178844 0.000016811 -0.000133800 27 1 0.000061788 -0.000063197 0.000024021 28 1 0.000215847 0.000029075 0.000044181 29 1 -0.000062425 -0.000070329 -0.000015550 30 1 -0.000005204 0.000018374 -0.000072398 31 1 0.000001771 -0.000011882 -0.000008111 32 1 0.000010391 0.000002064 0.000026743 33 1 -0.000022034 -0.000006111 -0.000027923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006090035 RMS 0.000802162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004321346 RMS 0.000401381 Search for a local minimum. Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.59D-04 DEPred=-7.89D-05 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 2.6453D+00 2.3829D-01 Trust test= 2.01D+00 RLast= 7.94D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00350 0.00624 0.00699 0.01914 0.01983 Eigenvalues --- 0.02220 0.02640 0.02654 0.02711 0.02767 Eigenvalues --- 0.02776 0.02805 0.02828 0.02833 0.02834 Eigenvalues --- 0.02841 0.02846 0.02850 0.02858 0.02869 Eigenvalues --- 0.02872 0.02885 0.02890 0.03039 0.03357 Eigenvalues --- 0.04729 0.07056 0.07117 0.10242 0.10680 Eigenvalues --- 0.15727 0.15880 0.15946 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16050 0.16083 0.16138 0.16534 Eigenvalues --- 0.21266 0.21996 0.22085 0.22342 0.23181 Eigenvalues --- 0.23511 0.24622 0.24965 0.24982 0.24997 Eigenvalues --- 0.25040 0.25797 0.26306 0.31140 0.31359 Eigenvalues --- 0.31961 0.32083 0.32145 0.32175 0.32350 Eigenvalues --- 0.32689 0.33017 0.33202 0.33231 0.33247 Eigenvalues --- 0.33272 0.33282 0.33486 0.34046 0.42260 Eigenvalues --- 0.45440 0.49927 0.50249 0.50323 0.51186 Eigenvalues --- 0.51964 0.52270 0.53212 0.54717 0.55408 Eigenvalues --- 0.56238 0.56317 0.56596 0.56675 0.57242 Eigenvalues --- 0.57956 0.66457 0.82186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-1.04148223D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.86731 -0.93466 0.19958 -0.18597 0.05375 Iteration 1 RMS(Cart)= 0.03108853 RMS(Int)= 0.00024561 Iteration 2 RMS(Cart)= 0.00041034 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 0.00012 0.00039 0.00011 0.00050 2.84914 R2 2.06442 0.00000 0.00024 -0.00011 0.00014 2.06456 R3 2.06895 -0.00000 0.00029 -0.00019 0.00010 2.06906 R4 2.06230 -0.00000 0.00020 -0.00006 0.00013 2.06243 R5 2.63875 -0.00021 0.00004 0.00006 0.00011 2.63886 R6 2.64220 -0.00073 -0.00141 -0.00058 -0.00199 2.64021 R7 2.62339 -0.00036 -0.00085 0.00002 -0.00084 2.62255 R8 2.05013 0.00000 0.00022 -0.00011 0.00011 2.05024 R9 2.64457 -0.00071 -0.00133 -0.00084 -0.00217 2.64240 R10 2.04699 -0.00001 0.00010 -0.00006 0.00004 2.04703 R11 2.65438 -0.00153 -0.00297 -0.00142 -0.00440 2.64999 R12 2.63998 0.00432 0.00905 0.00248 0.01152 2.65151 R13 2.62155 0.00010 0.00026 0.00051 0.00077 2.62233 R14 2.04766 -0.00006 0.00055 -0.00060 -0.00005 2.04761 R15 2.05083 0.00001 0.00012 0.00001 0.00012 2.05096 R16 2.41248 0.00034 -0.00016 0.00021 0.00004 2.41252 R17 2.76814 -0.00031 0.00409 -0.00179 0.00229 2.77043 R18 2.06605 -0.00002 -0.00014 -0.00008 -0.00023 2.06582 R19 2.64157 -0.00060 -0.00193 -0.00008 -0.00201 2.63955 R20 2.65826 -0.00077 -0.00180 -0.00023 -0.00203 2.65624 R21 2.65756 -0.00023 0.00039 -0.00023 0.00016 2.65771 R22 2.57417 0.00003 -0.00028 0.00010 -0.00018 2.57399 R23 2.61599 -0.00037 -0.00140 0.00004 -0.00136 2.61463 R24 2.59489 0.00013 0.00130 -0.00071 0.00059 2.59548 R25 2.64793 -0.00051 -0.00068 -0.00019 -0.00087 2.64706 R26 2.04333 0.00001 0.00020 -0.00001 0.00019 2.04352 R27 2.60571 -0.00009 -0.00053 0.00033 -0.00020 2.60552 R28 2.04614 -0.00001 0.00028 -0.00015 0.00013 2.04627 R29 2.04394 -0.00001 0.00029 -0.00019 0.00010 2.04404 R30 2.68753 -0.00006 0.00099 -0.00086 0.00014 2.68766 R31 2.06652 -0.00003 -0.00010 -0.00004 -0.00014 2.06637 R32 2.06663 -0.00008 -0.00045 0.00026 -0.00020 2.06643 R33 2.05533 -0.00001 0.00033 -0.00020 0.00012 2.05546 R34 1.82922 -0.00006 0.00044 -0.00043 0.00001 1.82923 A1 1.94530 0.00001 0.00016 -0.00004 0.00012 1.94541 A2 1.94083 -0.00004 -0.00001 -0.00027 -0.00028 1.94056 A3 1.94357 0.00004 0.00024 0.00003 0.00027 1.94384 A4 1.87070 0.00002 -0.00007 0.00020 0.00013 1.87083 A5 1.88458 -0.00003 -0.00023 -0.00002 -0.00025 1.88433 A6 1.87548 0.00000 -0.00012 0.00012 0.00000 1.87549 A7 2.11840 -0.00002 -0.00079 0.00006 -0.00073 2.11767 A8 2.11170 0.00000 0.00011 -0.00015 -0.00004 2.11166 A9 2.05308 0.00002 0.00067 0.00010 0.00077 2.05385 A10 2.11910 -0.00019 -0.00029 -0.00020 -0.00050 2.11860 A11 2.08439 0.00002 -0.00053 0.00005 -0.00048 2.08391 A12 2.07961 0.00017 0.00081 0.00017 0.00098 2.08059 A13 2.10814 -0.00009 -0.00167 -0.00016 -0.00183 2.10631 A14 2.10704 0.00005 0.00032 0.00023 0.00055 2.10759 A15 2.06796 0.00005 0.00135 -0.00006 0.00129 2.06925 A16 2.06016 0.00044 0.00284 0.00062 0.00346 2.06362 A17 2.06171 -0.00031 0.00074 -0.00146 -0.00072 2.06099 A18 2.16031 -0.00014 -0.00370 0.00085 -0.00285 2.15745 A19 2.10476 -0.00015 -0.00146 -0.00014 -0.00160 2.10316 A20 2.08812 0.00016 -0.00126 0.00142 0.00016 2.08828 A21 2.08964 -0.00001 0.00261 -0.00122 0.00138 2.09102 A22 2.12043 -0.00004 -0.00025 -0.00018 -0.00043 2.12000 A23 2.08381 0.00002 0.00003 0.00011 0.00014 2.08396 A24 2.07889 0.00002 0.00019 0.00007 0.00027 2.07915 A25 2.10189 -0.00018 -0.00972 0.00281 -0.00691 2.09498 A26 2.13070 -0.00007 -0.00015 -0.00029 -0.00044 2.13026 A27 2.12638 0.00000 -0.00176 0.00109 -0.00067 2.12571 A28 2.02603 0.00006 0.00189 -0.00081 0.00108 2.02711 A29 2.09003 -0.00001 -0.00019 -0.00003 -0.00022 2.08981 A30 2.12497 -0.00018 -0.00138 0.00012 -0.00126 2.12371 A31 2.06819 0.00019 0.00157 -0.00009 0.00148 2.06967 A32 2.10113 -0.00002 -0.00073 0.00010 -0.00063 2.10050 A33 2.09994 -0.00003 0.00094 -0.00061 0.00033 2.10027 A34 2.08212 0.00005 -0.00022 0.00051 0.00030 2.08241 A35 2.10008 -0.00011 -0.00037 0.00004 -0.00034 2.09974 A36 1.98498 -0.00022 -0.00239 0.00098 -0.00141 1.98356 A37 2.19813 0.00033 0.00276 -0.00101 0.00175 2.19988 A38 2.08381 0.00006 0.00043 -0.00002 0.00040 2.08421 A39 2.10550 0.00013 0.00178 -0.00038 0.00140 2.10690 A40 2.09388 -0.00018 -0.00220 0.00040 -0.00180 2.09208 A41 2.10306 -0.00003 0.00002 -0.00010 -0.00009 2.10298 A42 2.08170 -0.00000 -0.00054 0.00019 -0.00035 2.08135 A43 2.09842 0.00003 0.00052 -0.00008 0.00044 2.09886 A44 2.11009 -0.00009 -0.00090 0.00008 -0.00082 2.10927 A45 2.05582 0.00018 0.00121 0.00025 0.00146 2.05728 A46 2.11727 -0.00009 -0.00031 -0.00033 -0.00064 2.11663 A47 2.06314 0.00026 0.00231 -0.00154 0.00077 2.06391 A48 1.93761 -0.00008 -0.00077 0.00031 -0.00046 1.93715 A49 1.93685 0.00021 0.00119 -0.00022 0.00097 1.93781 A50 1.85153 -0.00010 -0.00069 -0.00038 -0.00107 1.85047 A51 1.91274 0.00007 0.00158 -0.00008 0.00150 1.91424 A52 1.91163 0.00006 0.00102 -0.00045 0.00057 1.91220 A53 1.91250 -0.00018 -0.00245 0.00083 -0.00163 1.91087 A54 1.87994 -0.00010 -0.00023 -0.00047 -0.00070 1.87924 D1 2.42165 0.00000 0.00206 0.00189 0.00395 2.42560 D2 -0.72103 0.00001 0.00239 0.00153 0.00392 -0.71711 D3 -1.77526 0.00001 0.00207 0.00193 0.00400 -1.77126 D4 1.36524 0.00001 0.00240 0.00158 0.00398 1.36922 D5 0.31590 0.00001 0.00208 0.00192 0.00400 0.31990 D6 -2.82678 0.00001 0.00241 0.00157 0.00398 -2.82281 D7 3.13777 -0.00003 0.00055 -0.00181 -0.00126 3.13651 D8 -0.01826 -0.00001 -0.00049 -0.00056 -0.00105 -0.01931 D9 -0.00277 -0.00003 0.00023 -0.00147 -0.00123 -0.00400 D10 3.12438 -0.00002 -0.00080 -0.00022 -0.00102 3.12336 D11 -3.12125 0.00002 0.00172 0.00011 0.00183 -3.11942 D12 0.03162 0.00005 0.00364 -0.00002 0.00363 0.03524 D13 0.01929 0.00002 0.00203 -0.00023 0.00181 0.02110 D14 -3.11103 0.00006 0.00396 -0.00036 0.00360 -3.10743 D15 -0.02774 -0.00000 -0.00359 0.00205 -0.00154 -0.02928 D16 3.12419 -0.00002 -0.00306 0.00087 -0.00219 3.12200 D17 3.12825 -0.00001 -0.00255 0.00080 -0.00174 3.12651 D18 -0.00300 -0.00003 -0.00201 -0.00038 -0.00239 -0.00539 D19 0.04082 0.00006 0.00466 -0.00086 0.00381 0.04463 D20 3.13607 0.00004 0.00176 -0.00071 0.00105 3.13712 D21 -3.11089 0.00007 0.00414 0.00030 0.00444 -3.10644 D22 -0.01563 0.00005 0.00124 0.00045 0.00168 -0.01395 D23 -0.02446 -0.00007 -0.00244 -0.00081 -0.00325 -0.02771 D24 3.07780 -0.00008 -0.00562 0.00088 -0.00474 3.07306 D25 -3.11688 -0.00004 0.00051 -0.00091 -0.00040 -3.11729 D26 -0.01462 -0.00006 -0.00268 0.00078 -0.00189 -0.01652 D27 2.54255 -0.00017 -0.02891 0.00052 -0.02840 2.51414 D28 -0.64825 -0.00018 -0.03181 0.00066 -0.03114 -0.67939 D29 -0.00555 0.00002 -0.00093 0.00136 0.00042 -0.00513 D30 3.12480 -0.00001 -0.00285 0.00149 -0.00137 3.12343 D31 -3.10778 0.00003 0.00233 -0.00039 0.00194 -3.10584 D32 0.02257 -0.00000 0.00041 -0.00026 0.00015 0.02273 D33 3.09535 -0.00018 0.00019 -0.00126 -0.00107 3.09428 D34 -0.05998 -0.00029 -0.00122 -0.00232 -0.00354 -0.06352 D35 3.12588 -0.00007 -0.00379 -0.00038 -0.00417 3.12171 D36 -0.01794 -0.00005 -0.00266 -0.00026 -0.00292 -0.02086 D37 -0.00271 0.00004 -0.00243 0.00061 -0.00182 -0.00453 D38 3.13665 0.00006 -0.00130 0.00073 -0.00057 3.13608 D39 3.13638 0.00006 0.00419 0.00031 0.00450 3.14088 D40 -0.00492 0.00008 0.00386 0.00086 0.00472 -0.00021 D41 -0.00306 0.00005 0.00310 0.00019 0.00329 0.00023 D42 3.13883 0.00006 0.00277 0.00074 0.00351 -3.14085 D43 -3.13992 -0.00003 -0.00085 -0.00082 -0.00168 -3.14159 D44 0.00205 -0.00002 -0.00153 -0.00001 -0.00154 0.00051 D45 -0.00053 -0.00001 0.00026 -0.00070 -0.00044 -0.00096 D46 3.14144 -0.00001 -0.00041 0.00011 -0.00030 3.14113 D47 0.00481 -0.00006 -0.00486 0.00039 -0.00447 0.00033 D48 -3.13872 -0.00009 -0.00409 0.00063 -0.00346 3.14100 D49 -3.13708 -0.00007 -0.00453 -0.00015 -0.00468 3.14142 D50 0.00258 -0.00010 -0.00376 0.00009 -0.00367 -0.00110 D51 3.13181 0.00004 0.00383 0.00234 0.00617 3.13797 D52 -0.00949 0.00005 0.00350 0.00288 0.00638 -0.00312 D53 -0.00288 0.00003 0.00317 -0.00046 0.00270 -0.00018 D54 3.13612 0.00007 0.00568 -0.00015 0.00554 -3.14153 D55 3.14090 0.00006 0.00230 -0.00074 0.00156 -3.14073 D56 -0.00329 0.00010 0.00482 -0.00042 0.00440 0.00111 D57 3.10324 0.00018 0.03383 -0.00026 0.03357 3.13680 D58 -0.04042 0.00015 0.03465 -0.00001 0.03464 -0.00578 D59 -0.00071 0.00001 0.00020 -0.00004 0.00016 -0.00055 D60 3.14070 0.00002 0.00097 0.00018 0.00115 -3.14134 D61 -3.13972 -0.00003 -0.00231 -0.00035 -0.00266 3.14080 D62 0.00168 -0.00002 -0.00155 -0.00013 -0.00167 0.00001 D63 0.00243 -0.00002 -0.00192 0.00063 -0.00129 0.00113 D64 -3.13955 -0.00002 -0.00123 -0.00021 -0.00143 -3.14098 D65 -3.13898 -0.00003 -0.00270 0.00040 -0.00229 -3.14127 D66 0.00223 -0.00003 -0.00200 -0.00043 -0.00243 -0.00020 D67 -1.03854 -0.00012 -0.01951 -0.00129 -0.02081 -1.05935 D68 1.09320 0.00007 -0.01720 -0.00134 -0.01854 1.07466 D69 -3.11395 -0.00009 -0.01991 -0.00070 -0.02061 -3.13456 Item Value Threshold Converged? Maximum Force 0.004321 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.115603 0.001800 NO RMS Displacement 0.031113 0.001200 NO Predicted change in Energy=-5.207171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801785 -0.250320 -0.311937 2 6 0 0.392899 -0.162789 1.136615 3 6 0 1.116814 -0.815993 2.136249 4 6 0 0.744911 -0.731295 3.470599 5 6 0 -0.352430 0.044126 3.857636 6 6 0 -1.096286 0.686953 2.857668 7 6 0 -0.726098 0.578310 1.524701 8 1 0 -1.327641 1.071016 0.767530 9 1 0 -1.988085 1.241041 3.125549 10 7 0 -0.683485 0.086609 5.220476 11 6 0 -1.127481 1.166468 5.736812 12 6 0 -1.541725 1.244630 7.140946 13 6 0 -1.998086 2.457507 7.662189 14 6 0 -2.399496 2.546853 9.007125 15 6 0 -2.345773 1.433781 9.827209 16 6 0 -1.888191 0.216728 9.306112 17 6 0 -1.494386 0.123926 7.988031 18 1 0 -1.139552 -0.809516 7.572380 19 1 0 -1.847467 -0.652759 9.950224 20 1 0 -2.652827 1.494966 10.862276 21 8 0 -2.822133 3.801183 9.373798 22 6 0 -3.256444 4.000447 10.713373 23 1 0 -4.115057 3.364366 10.945488 24 1 0 -2.447854 3.800522 11.421873 25 1 0 -3.548644 5.045921 10.781900 26 8 0 -2.059494 3.565901 6.872883 27 1 0 -2.400671 4.292937 7.413265 28 1 0 -1.206378 2.091182 5.159117 29 1 0 1.303279 -1.256870 4.235722 30 1 0 1.980749 -1.413282 1.864301 31 1 0 -0.065619 -0.367160 -0.965815 32 1 0 1.327229 0.655990 -0.630229 33 1 0 1.470776 -1.094874 -0.486064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507698 0.000000 3 C 2.532359 1.396422 0.000000 4 C 3.813417 2.427878 1.387796 0.000000 5 C 4.336386 2.828830 2.421085 1.398296 0.000000 6 C 3.811502 2.429353 2.770758 2.403564 1.402314 7 C 2.528694 1.397137 2.390480 2.768656 2.422306 8 H 2.728668 2.149128 3.377802 3.853619 3.399160 9 H 4.671599 3.405243 3.853634 3.387984 2.154976 10 N 5.738217 4.230688 3.683507 2.402364 1.403117 11 C 6.505130 5.023971 4.683061 3.499011 2.321995 12 C 7.954394 6.463404 6.030007 4.754412 3.692663 13 C 8.874587 7.427373 7.138236 5.938174 4.796584 14 C 10.242914 8.779781 8.419151 7.161471 6.080408 15 C 10.749214 9.250718 8.729367 7.392318 6.445182 16 C 9.998049 8.490470 7.842417 6.471877 5.663413 17 C 8.619857 7.112380 6.476509 5.114005 4.286094 18 H 8.139039 6.647235 5.885810 4.514635 3.891991 19 H 10.606245 9.107086 8.358936 6.979407 6.311927 20 H 11.825540 10.325361 9.782345 8.434320 7.514104 21 O 11.106796 9.690236 9.445408 8.253176 7.116387 22 C 12.493827 11.061850 10.765247 9.531946 8.431306 23 H 12.805112 11.356781 11.065738 9.811610 8.684412 24 H 12.831671 11.382629 10.965486 9.692981 8.701667 25 H 13.040307 11.648945 11.440096 10.259920 9.120261 26 O 8.623926 7.267883 7.192052 6.156794 4.940514 27 H 9.517124 8.188642 8.143756 7.119144 5.906792 28 H 6.280747 4.880429 4.794436 3.824264 2.571676 29 H 4.684639 3.410318 2.153353 1.083244 2.139372 30 H 2.734675 2.148145 1.084940 2.138363 3.397226 31 H 1.092519 2.161532 3.349985 4.524525 4.849442 32 H 1.094897 2.159886 3.140765 4.368117 4.830793 33 H 1.091393 2.159557 2.660750 4.039091 4.846558 6 7 8 9 10 6 C 0.000000 7 C 1.387676 0.000000 8 H 2.137687 1.085320 0.000000 9 H 1.083549 2.143487 2.454659 0.000000 10 N 2.472585 3.728584 4.605727 2.724594 0.000000 11 C 2.918969 4.271875 4.974228 2.750436 1.276649 12 C 4.342337 5.714144 6.379374 4.040132 2.401207 13 C 5.199185 6.543553 7.064572 4.696913 3.648465 14 C 6.555410 7.915939 8.439069 6.038819 4.830756 15 C 7.119935 8.502165 9.123923 6.713966 5.079376 16 C 6.513882 7.876012 8.599501 6.265665 4.261534 17 C 5.176496 6.524674 7.284258 5.013523 2.884149 18 H 4.946696 6.218636 7.062419 4.969819 2.557829 19 H 7.256959 8.588506 9.357536 7.083957 4.926666 20 H 8.194477 9.578249 10.190179 7.769383 6.139356 21 O 7.425424 8.740057 9.151785 6.803718 5.968414 22 C 8.795319 10.126469 10.546167 8.173013 7.218737 23 H 9.038493 10.392227 10.799073 8.377587 7.436070 24 H 9.212310 10.549934 11.055321 8.694328 7.440664 25 H 9.370598 10.659364 11.000924 8.690924 7.983317 26 O 5.033692 6.269505 6.635917 4.410508 4.090149 27 H 5.954662 7.160854 7.463107 5.279091 5.044824 28 H 2.698267 3.965908 4.510153 2.338633 2.072558 29 H 3.381626 3.851739 4.936512 4.278448 2.592664 30 H 3.855634 3.377690 4.280197 4.938403 4.540014 31 H 4.097859 2.744598 2.581769 4.798067 6.233607 32 H 4.247329 2.977567 3.028912 5.043754 6.212722 33 H 4.576599 3.415988 3.754159 5.519417 6.212997 11 12 13 14 15 11 C 0.000000 12 C 1.466049 0.000000 13 C 2.476249 1.396792 0.000000 14 C 3.770734 2.431908 1.406401 0.000000 15 C 4.276335 2.810388 2.419961 1.383602 0.000000 16 C 3.771020 2.421687 2.781304 2.404228 1.400765 17 C 2.507887 1.405621 2.409457 2.779991 2.413121 18 H 2.697030 2.137146 3.379139 3.861497 3.401705 19 H 4.645515 3.403763 3.864135 3.381078 2.148741 20 H 5.357702 3.891724 3.405250 2.147610 1.081383 21 O 4.800129 3.627814 2.326827 1.373468 2.457050 22 C 6.109835 4.826699 3.643330 2.399704 2.863980 23 H 6.394269 5.058641 4.010488 2.714540 2.847467 24 H 6.403245 5.067543 4.017612 2.721220 2.855668 25 H 6.809192 5.633301 4.340128 3.273485 3.925033 26 O 2.813642 2.393374 1.362099 2.389362 3.654577 27 H 3.769127 3.178698 1.895480 2.364149 3.742314 28 H 1.093185 2.180999 2.650730 4.054422 4.849895 29 H 3.746256 4.774084 6.036247 7.137586 7.198605 30 H 5.595762 6.878612 8.026808 9.267640 9.499077 31 H 6.957354 8.396209 9.282005 10.648849 11.177292 32 H 6.842908 8.304731 9.114130 10.504400 11.110981 33 H 7.112580 8.527586 9.541825 10.879421 11.283782 16 17 18 19 20 16 C 0.000000 17 C 1.378780 0.000000 18 H 2.149293 1.081659 0.000000 19 H 1.082841 2.139651 2.485932 0.000000 20 H 2.154114 3.388661 4.292325 2.468434 0.000000 21 O 3.704747 4.147949 5.228262 4.595632 2.750067 22 C 4.262515 5.055665 6.122320 4.921376 2.581465 23 H 4.189762 5.110275 6.136185 4.719089 2.374804 24 H 4.199196 5.120325 6.146763 4.728417 2.381335 25 H 5.315652 6.020939 7.098653 6.005051 3.663090 26 O 4.143297 3.661979 4.525468 5.226095 4.533881 27 H 4.523383 4.304923 5.258399 5.585884 4.448360 28 H 4.601741 3.457716 3.773905 5.558320 5.913858 29 H 6.169751 4.879893 4.159428 6.553448 8.193571 30 H 8.544366 7.206917 6.533222 8.978629 10.530503 31 H 10.448693 9.080413 8.616832 11.064197 12.250098 32 H 10.452882 9.083997 8.689966 11.123736 12.191078 33 H 10.435021 9.060240 8.475480 10.960032 12.348935 21 22 23 24 25 21 O 0.000000 22 C 1.422250 0.000000 23 H 2.081507 1.093477 0.000000 24 H 2.081994 1.093509 1.787943 0.000000 25 H 2.014930 1.087700 1.781912 1.781102 0.000000 26 O 2.625177 4.046095 4.566406 4.571563 4.437166 27 H 2.064738 3.421785 4.034596 4.039015 3.637654 28 H 4.826832 6.220758 6.600265 6.609480 6.769962 29 H 8.306789 9.507388 9.784434 9.554527 10.301397 30 H 10.327191 11.620789 11.935356 11.753445 12.321488 31 H 11.483947 12.870928 13.122552 13.285309 13.395585 32 H 11.277854 12.683562 13.074823 13.015087 13.163673 33 H 11.815977 13.180906 13.482089 13.458066 13.779366 26 27 28 29 30 26 O 0.000000 27 H 0.967986 0.000000 28 H 2.416526 3.369754 0.000000 29 H 6.443755 7.390290 4.284914 0.000000 30 H 8.136444 9.085636 5.770170 2.471248 0.000000 31 H 8.993869 9.868027 6.697728 5.451739 3.645758 32 H 8.731217 9.582401 6.480390 5.228488 3.306305 33 H 9.398921 10.315813 7.013285 4.727532 2.426040 31 32 33 31 H 0.000000 32 H 1.760534 0.000000 33 H 1.766419 1.762644 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.530989 -0.750444 -0.079348 2 6 0 5.082936 -0.334907 -0.019128 3 6 0 4.642369 0.850435 -0.611464 4 6 0 3.308704 1.231028 -0.561846 5 6 0 2.356467 0.415315 0.057095 6 6 0 2.794211 -0.766790 0.671499 7 6 0 4.133857 -1.126596 0.632384 8 1 0 4.450925 -2.037565 1.129902 9 1 0 2.086465 -1.383482 1.212669 10 7 0 1.024475 0.855747 0.080660 11 6 0 0.071126 0.014195 -0.032242 12 6 0 -1.336176 0.417750 0.044868 13 6 0 -2.341056 -0.540146 -0.109009 14 6 0 -3.695229 -0.167414 -0.036543 15 6 0 -4.045108 1.152326 0.187568 16 6 0 -3.038605 2.114235 0.341923 17 6 0 -1.709638 1.753586 0.272551 18 1 0 -0.922220 2.485743 0.390468 19 1 0 -3.315425 3.146275 0.517447 20 1 0 -5.084217 1.446253 0.244565 21 8 0 -4.565293 -1.216314 -0.207454 22 6 0 -5.961063 -0.950018 -0.146572 23 1 0 -6.240153 -0.544025 0.829630 24 1 0 -6.262537 -0.254338 -0.934548 25 1 0 -6.456122 -1.906583 -0.298202 26 8 0 -2.019498 -1.845127 -0.330230 27 1 0 -2.846308 -2.342953 -0.404727 28 1 0 0.258620 -1.048488 -0.207178 29 1 0 2.981194 2.161621 -1.009228 30 1 0 5.358680 1.494943 -1.110065 31 1 0 6.867575 -1.166072 0.873311 32 1 0 6.690599 -1.519348 -0.842310 33 1 0 7.177218 0.093973 -0.325289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4442571 0.1478879 0.1365614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7579054254 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.54D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002504 0.000009 -0.000233 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046681552 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0041 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 0.000028742 0.000016627 -0.000109302 2 6 -0.000164160 0.000106767 0.000045557 3 6 0.000108389 -0.000100334 0.000002638 4 6 0.000027450 0.000094154 0.000085489 5 6 0.000082951 -0.000125310 -0.001340031 6 6 0.000033633 -0.000154510 0.000797933 7 6 0.000151194 -0.000111139 -0.000320453 8 1 0.000022924 0.000006445 0.000049572 9 1 0.000055654 0.000055278 -0.000077413 10 7 -0.000183763 0.000228238 0.000783501 11 6 -0.000251452 -0.000065489 0.000707851 12 6 0.000271834 -0.000128378 -0.000791428 13 6 -0.000054935 -0.000051900 0.000288278 14 6 0.000052810 0.000309960 -0.000234358 15 6 0.000022658 -0.000167561 0.000088330 16 6 -0.000061099 -0.000000159 0.000203633 17 6 0.000019823 -0.000010607 -0.000153096 18 1 -0.000019765 0.000032731 0.000039275 19 1 0.000003767 0.000031386 -0.000043101 20 1 0.000010860 0.000056940 -0.000005499 21 8 -0.000076921 -0.000136364 0.000120338 22 6 0.000071691 0.000023617 -0.000162358 23 1 -0.000007012 0.000065872 0.000059583 24 1 -0.000009409 -0.000082114 -0.000022421 25 1 -0.000049110 -0.000044916 0.000033171 26 8 -0.000066085 0.000089555 -0.000045503 27 1 0.000071276 -0.000010805 -0.000018482 28 1 -0.000016018 0.000043901 -0.000008841 29 1 -0.000027132 0.000024656 -0.000027612 30 1 -0.000041848 0.000009624 -0.000002639 31 1 0.000037473 0.000011099 0.000031954 32 1 -0.000003731 -0.000042211 0.000023781 33 1 -0.000040688 0.000024949 0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340031 RMS 0.000229028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883433 RMS 0.000112812 Search for a local minimum. Step number 15 out of a maximum of 167 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= -5.40D-05 DEPred=-5.21D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.6453D+00 2.3564D-01 Trust test= 1.04D+00 RLast= 7.85D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00367 0.00617 0.00671 0.01915 0.02011 Eigenvalues --- 0.02187 0.02640 0.02659 0.02719 0.02767 Eigenvalues --- 0.02776 0.02811 0.02830 0.02833 0.02837 Eigenvalues --- 0.02841 0.02847 0.02851 0.02859 0.02869 Eigenvalues --- 0.02873 0.02889 0.02910 0.03073 0.03361 Eigenvalues --- 0.04718 0.07054 0.07118 0.10251 0.10706 Eigenvalues --- 0.15704 0.15853 0.15950 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16011 0.16056 0.16080 0.16135 0.16626 Eigenvalues --- 0.20618 0.21936 0.22075 0.22216 0.23158 Eigenvalues --- 0.23509 0.24722 0.24962 0.24977 0.24999 Eigenvalues --- 0.25045 0.25674 0.26366 0.31157 0.31444 Eigenvalues --- 0.31960 0.32081 0.32146 0.32175 0.32373 Eigenvalues --- 0.32774 0.33014 0.33202 0.33231 0.33247 Eigenvalues --- 0.33269 0.33282 0.33510 0.34179 0.41192 Eigenvalues --- 0.44199 0.49911 0.50209 0.50332 0.50948 Eigenvalues --- 0.51946 0.52241 0.53190 0.53598 0.55271 Eigenvalues --- 0.56206 0.56342 0.56561 0.56621 0.57169 Eigenvalues --- 0.58362 0.63131 0.81593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-5.97828173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37380 -0.38031 -0.47096 0.41495 0.29873 RFO-DIIS coefs: -0.23621 Iteration 1 RMS(Cart)= 0.00391915 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 0.00005 0.00009 0.00009 0.00018 2.84932 R2 2.06456 -0.00005 -0.00007 -0.00005 -0.00013 2.06443 R3 2.06906 -0.00004 -0.00013 0.00001 -0.00012 2.06893 R4 2.06243 -0.00004 -0.00006 -0.00003 -0.00009 2.06234 R5 2.63886 0.00006 0.00017 0.00000 0.00017 2.63903 R6 2.64021 -0.00012 -0.00037 0.00005 -0.00032 2.63989 R7 2.62255 0.00004 -0.00003 0.00008 0.00005 2.62260 R8 2.05024 -0.00004 -0.00009 0.00001 -0.00009 2.05015 R9 2.64240 -0.00003 -0.00046 0.00018 -0.00028 2.64211 R10 2.04703 -0.00005 -0.00004 -0.00009 -0.00013 2.04690 R11 2.64999 -0.00049 -0.00110 -0.00015 -0.00125 2.64874 R12 2.65151 0.00088 0.00225 -0.00007 0.00219 2.65369 R13 2.62233 0.00026 0.00040 0.00018 0.00058 2.62290 R14 2.04761 -0.00004 -0.00019 0.00004 -0.00016 2.04746 R15 2.05096 -0.00004 -0.00000 -0.00011 -0.00011 2.05085 R16 2.41252 0.00002 -0.00009 0.00008 -0.00001 2.41251 R17 2.77043 -0.00067 -0.00064 -0.00074 -0.00138 2.76905 R18 2.06582 0.00004 0.00008 0.00001 0.00009 2.06591 R19 2.63955 0.00015 -0.00002 0.00029 0.00027 2.63983 R20 2.65624 0.00001 -0.00017 0.00012 -0.00006 2.65618 R21 2.65771 -0.00009 -0.00023 -0.00002 -0.00024 2.65747 R22 2.57399 0.00010 0.00026 -0.00005 0.00021 2.57420 R23 2.61463 0.00011 0.00009 0.00016 0.00026 2.61488 R24 2.59548 -0.00013 -0.00007 -0.00015 -0.00022 2.59526 R25 2.64706 -0.00006 -0.00006 -0.00011 -0.00017 2.64690 R26 2.04352 -0.00001 -0.00022 0.00020 -0.00002 2.04350 R27 2.60552 0.00014 0.00019 0.00009 0.00028 2.60580 R28 2.04627 -0.00005 -0.00007 -0.00005 -0.00012 2.04615 R29 2.04404 -0.00005 -0.00013 0.00001 -0.00013 2.04391 R30 2.68766 -0.00009 -0.00012 -0.00018 -0.00030 2.68736 R31 2.06637 -0.00002 -0.00019 0.00019 -0.00000 2.06637 R32 2.06643 -0.00001 0.00018 -0.00023 -0.00004 2.06639 R33 2.05546 -0.00003 -0.00010 0.00004 -0.00006 2.05540 R34 1.82923 -0.00004 -0.00008 -0.00006 -0.00014 1.82908 A1 1.94541 -0.00000 -0.00002 -0.00000 -0.00002 1.94540 A2 1.94056 -0.00001 -0.00007 -0.00012 -0.00019 1.94037 A3 1.94384 0.00000 -0.00003 0.00007 0.00004 1.94388 A4 1.87083 0.00001 0.00009 0.00005 0.00015 1.87098 A5 1.88433 -0.00000 -0.00003 0.00003 -0.00000 1.88432 A6 1.87549 0.00000 0.00006 -0.00003 0.00002 1.87551 A7 2.11767 0.00001 0.00000 -0.00008 -0.00008 2.11759 A8 2.11166 0.00001 -0.00014 0.00010 -0.00004 2.11162 A9 2.05385 -0.00002 0.00013 -0.00001 0.00012 2.05397 A10 2.11860 -0.00007 -0.00011 -0.00022 -0.00032 2.11828 A11 2.08391 0.00002 0.00002 0.00003 0.00005 2.08396 A12 2.08059 0.00005 0.00010 0.00018 0.00028 2.08087 A13 2.10631 -0.00000 -0.00040 0.00030 -0.00010 2.10621 A14 2.10759 0.00001 0.00029 -0.00013 0.00016 2.10774 A15 2.06925 -0.00000 0.00011 -0.00017 -0.00005 2.06920 A16 2.06362 0.00012 0.00084 -0.00017 0.00067 2.06429 A17 2.06099 0.00009 -0.00026 -0.00027 -0.00053 2.06046 A18 2.15745 -0.00021 -0.00053 0.00041 -0.00011 2.15734 A19 2.10316 -0.00004 -0.00033 -0.00004 -0.00037 2.10279 A20 2.08828 0.00010 0.00059 0.00053 0.00113 2.08941 A21 2.09102 -0.00006 -0.00022 -0.00049 -0.00070 2.09032 A22 2.12000 0.00002 -0.00010 0.00014 0.00004 2.12004 A23 2.08396 0.00002 0.00010 0.00004 0.00013 2.08409 A24 2.07915 -0.00003 0.00001 -0.00018 -0.00017 2.07898 A25 2.09498 0.00019 -0.00035 0.00078 0.00042 2.09540 A26 2.13026 0.00000 -0.00014 0.00012 -0.00003 2.13023 A27 2.12571 0.00002 0.00020 0.00022 0.00040 2.12611 A28 2.02711 -0.00002 -0.00002 -0.00034 -0.00037 2.02674 A29 2.08981 0.00004 -0.00004 0.00017 0.00013 2.08994 A30 2.12371 0.00002 -0.00007 0.00024 0.00016 2.12387 A31 2.06967 -0.00006 0.00011 -0.00041 -0.00030 2.06937 A32 2.10050 0.00004 0.00003 0.00027 0.00030 2.10080 A33 2.10027 -0.00005 0.00018 -0.00048 -0.00031 2.09996 A34 2.08241 0.00000 -0.00021 0.00021 0.00000 2.08242 A35 2.09974 -0.00000 -0.00011 -0.00004 -0.00015 2.09959 A36 1.98356 0.00019 -0.00006 0.00066 0.00059 1.98416 A37 2.19988 -0.00019 0.00019 -0.00063 -0.00045 2.19943 A38 2.08421 0.00001 0.00016 -0.00012 0.00005 2.08426 A39 2.10690 -0.00006 -0.00014 -0.00015 -0.00029 2.10661 A40 2.09208 0.00005 -0.00002 0.00027 0.00024 2.09232 A41 2.10298 -0.00002 -0.00015 0.00012 -0.00003 2.10294 A42 2.08135 0.00003 0.00019 -0.00003 0.00016 2.08151 A43 2.09886 -0.00001 -0.00003 -0.00009 -0.00012 2.09874 A44 2.10927 0.00002 -0.00004 0.00017 0.00013 2.10940 A45 2.05728 0.00001 0.00027 -0.00015 0.00012 2.05740 A46 2.11663 -0.00004 -0.00023 -0.00002 -0.00025 2.11639 A47 2.06391 -0.00013 0.00014 -0.00016 -0.00003 2.06388 A48 1.93715 0.00010 0.00033 0.00005 0.00038 1.93753 A49 1.93781 -0.00007 -0.00018 0.00009 -0.00009 1.93773 A50 1.85047 0.00008 0.00012 0.00027 0.00040 1.85086 A51 1.91424 -0.00005 -0.00006 -0.00031 -0.00038 1.91387 A52 1.91220 -0.00009 -0.00052 -0.00007 -0.00059 1.91161 A53 1.91087 0.00004 0.00032 -0.00002 0.00029 1.91116 A54 1.87924 0.00002 0.00085 -0.00088 -0.00003 1.87921 D1 2.42560 0.00002 0.00123 0.00210 0.00333 2.42893 D2 -0.71711 0.00000 0.00065 0.00212 0.00278 -0.71433 D3 -1.77126 0.00002 0.00129 0.00209 0.00338 -1.76788 D4 1.36922 0.00001 0.00071 0.00212 0.00283 1.37205 D5 0.31990 0.00002 0.00130 0.00201 0.00332 0.32322 D6 -2.82281 0.00001 0.00072 0.00204 0.00276 -2.82004 D7 3.13651 -0.00002 -0.00134 0.00029 -0.00105 3.13546 D8 -0.01931 -0.00001 -0.00049 -0.00020 -0.00069 -0.02000 D9 -0.00400 -0.00001 -0.00078 0.00026 -0.00052 -0.00452 D10 3.12336 0.00000 0.00008 -0.00023 -0.00015 3.12321 D11 -3.11942 0.00000 0.00039 -0.00018 0.00021 -3.11921 D12 0.03524 -0.00001 0.00010 -0.00031 -0.00021 0.03503 D13 0.02110 -0.00001 -0.00017 -0.00015 -0.00032 0.02078 D14 -3.10743 -0.00002 -0.00046 -0.00028 -0.00074 -3.10817 D15 -0.02928 0.00004 0.00150 -0.00026 0.00123 -0.02804 D16 3.12200 0.00001 0.00046 -0.00017 0.00029 3.12229 D17 3.12651 0.00003 0.00065 0.00023 0.00087 3.12739 D18 -0.00539 -0.00000 -0.00039 0.00032 -0.00007 -0.00547 D19 0.04463 -0.00004 -0.00118 0.00013 -0.00105 0.04358 D20 3.13712 -0.00001 0.00014 -0.00052 -0.00038 3.13674 D21 -3.10644 -0.00001 -0.00016 0.00004 -0.00012 -3.10657 D22 -0.01395 0.00002 0.00116 -0.00061 0.00054 -0.01341 D23 -0.02771 0.00002 0.00023 -0.00001 0.00023 -0.02749 D24 3.07306 0.00005 0.00141 0.00016 0.00156 3.07462 D25 -3.11729 -0.00002 -0.00117 0.00071 -0.00047 -3.11776 D26 -0.01652 0.00001 -0.00000 0.00088 0.00087 -0.01565 D27 2.51414 0.00007 0.00333 0.00134 0.00467 2.51882 D28 -0.67939 0.00011 0.00479 0.00062 0.00540 -0.67399 D29 -0.00513 0.00001 0.00043 0.00003 0.00046 -0.00467 D30 3.12343 0.00002 0.00071 0.00016 0.00088 3.12431 D31 -3.10584 -0.00003 -0.00075 -0.00017 -0.00092 -3.10676 D32 0.02273 -0.00002 -0.00046 -0.00004 -0.00050 0.02222 D33 3.09428 0.00001 0.00109 -0.00108 0.00002 3.09430 D34 -0.06352 0.00001 0.00109 -0.00109 -0.00001 -0.06353 D35 3.12171 0.00000 0.00002 0.00013 0.00016 3.12187 D36 -0.02086 0.00000 0.00010 0.00008 0.00019 -0.02067 D37 -0.00453 -0.00000 0.00004 0.00014 0.00018 -0.00435 D38 3.13608 -0.00000 0.00012 0.00009 0.00021 3.13629 D39 3.14088 -0.00000 0.00029 -0.00014 0.00016 3.14103 D40 -0.00021 -0.00000 0.00079 -0.00049 0.00030 0.00010 D41 0.00023 -0.00000 0.00022 -0.00009 0.00013 0.00036 D42 -3.14085 -0.00000 0.00071 -0.00044 0.00027 -3.14058 D43 -3.14159 -0.00001 -0.00064 0.00015 -0.00049 3.14110 D44 0.00051 -0.00000 0.00005 -0.00017 -0.00012 0.00039 D45 -0.00096 -0.00001 -0.00056 0.00010 -0.00046 -0.00142 D46 3.14113 -0.00000 0.00013 -0.00022 -0.00009 3.14104 D47 0.00033 0.00001 0.00020 0.00015 0.00035 0.00069 D48 3.14100 0.00003 0.00036 0.00010 0.00047 3.14147 D49 3.14142 0.00001 -0.00030 0.00050 0.00021 -3.14156 D50 -0.00110 0.00003 -0.00013 0.00045 0.00032 -0.00077 D51 3.13797 0.00005 0.00152 0.00108 0.00260 3.14057 D52 -0.00312 0.00005 0.00201 0.00073 0.00274 -0.00038 D53 -0.00018 -0.00002 -0.00028 -0.00022 -0.00050 -0.00068 D54 -3.14153 -0.00001 0.00008 -0.00045 -0.00038 3.14128 D55 -3.14073 -0.00003 -0.00047 -0.00016 -0.00063 -3.14135 D56 0.00111 -0.00002 -0.00011 -0.00040 -0.00051 0.00060 D57 3.13680 -0.00001 0.00135 -0.00032 0.00102 3.13782 D58 -0.00578 0.00000 0.00152 -0.00038 0.00114 -0.00464 D59 -0.00055 0.00000 -0.00006 0.00023 0.00017 -0.00038 D60 -3.14134 0.00001 0.00019 0.00002 0.00021 -3.14113 D61 3.14080 0.00000 -0.00041 0.00046 0.00005 3.14085 D62 0.00001 0.00000 -0.00017 0.00026 0.00009 0.00010 D63 0.00113 0.00001 0.00048 -0.00017 0.00032 0.00145 D64 -3.14098 -0.00000 -0.00023 0.00016 -0.00007 -3.14105 D65 -3.14127 0.00001 0.00024 0.00004 0.00028 -3.14100 D66 -0.00020 -0.00000 -0.00047 0.00037 -0.00011 -0.00031 D67 -1.05935 -0.00003 -0.00136 -0.00084 -0.00220 -1.06154 D68 1.07466 -0.00008 -0.00134 -0.00114 -0.00247 1.07218 D69 -3.13456 -0.00002 -0.00098 -0.00095 -0.00193 -3.13649 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.013795 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-2.536668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801708 -0.251506 -0.312308 2 6 0 0.392828 -0.163653 1.136326 3 6 0 1.114639 -0.819875 2.135633 4 6 0 0.743234 -0.733697 3.470055 5 6 0 -0.351810 0.044802 3.856875 6 6 0 -1.093477 0.690356 2.857965 7 6 0 -0.723397 0.581153 1.524696 8 1 0 -1.322893 1.076849 0.767938 9 1 0 -1.982889 1.248341 3.125359 10 7 0 -0.682566 0.087949 5.220959 11 6 0 -1.128248 1.167236 5.737026 12 6 0 -1.541565 1.245248 7.140678 13 6 0 -2.000120 2.457514 7.661803 14 6 0 -2.400705 2.547013 9.006840 15 6 0 -2.343659 1.434530 9.827727 16 6 0 -1.884160 0.218124 9.307042 17 6 0 -1.491482 0.125240 7.988474 18 1 0 -1.135168 -0.807797 7.573355 19 1 0 -1.840985 -0.650878 9.951540 20 1 0 -2.649789 1.496077 10.863034 21 8 0 -2.826281 3.800232 9.373482 22 6 0 -3.258669 3.999007 10.713583 23 1 0 -4.116399 3.362341 10.947343 24 1 0 -2.448869 3.799425 11.420763 25 1 0 -3.551997 5.044076 10.782975 26 8 0 -2.064513 3.565255 6.871625 27 1 0 -2.404487 4.292501 7.412346 28 1 0 -1.209355 2.091765 5.159254 29 1 0 1.299656 -1.261135 4.235216 30 1 0 1.976319 -1.420179 1.863345 31 1 0 -0.066136 -0.361814 -0.966622 32 1 0 1.332993 0.651958 -0.628768 33 1 0 1.465382 -1.099950 -0.487559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507794 0.000000 3 C 2.532466 1.396514 0.000000 4 C 3.813423 2.427761 1.387822 0.000000 5 C 4.335953 2.828308 2.420912 1.398146 0.000000 6 C 3.811753 2.429501 2.770982 2.403349 1.401653 7 C 2.528606 1.396970 2.390502 2.768440 2.421736 8 H 2.728624 2.149013 3.377827 3.853362 3.398478 9 H 4.671303 3.404998 3.853797 3.388072 2.155003 10 N 5.738932 4.231312 3.684200 2.402847 1.404274 11 C 6.506305 5.025075 4.684996 3.500736 2.323291 12 C 7.954759 6.463676 6.030806 4.754997 3.693230 13 C 8.875555 7.428228 7.140138 5.939745 4.797456 14 C 10.243714 8.780463 8.420634 7.162640 6.081215 15 C 10.749714 9.251107 8.729861 7.392571 6.445919 16 C 9.998316 8.490643 7.842152 6.471443 5.664138 17 C 8.619956 7.112385 6.476177 5.113496 4.286658 18 H 8.139080 6.647182 5.884777 4.513420 3.892660 19 H 10.606125 9.106882 8.357791 6.978158 6.312413 20 H 11.826037 10.325748 9.782744 8.434491 7.514863 21 O 11.108258 9.691531 9.447894 8.255204 7.117528 22 C 12.494950 11.062776 10.767018 9.533227 8.432082 23 H 12.807318 11.358777 11.068014 9.813429 8.686364 24 H 12.831260 11.382041 10.965863 9.692908 8.700991 25 H 13.042362 11.650747 11.442899 10.262089 9.121666 26 O 8.625067 7.268902 7.194859 6.159149 4.941220 27 H 9.518297 8.189671 8.146432 7.121270 5.907437 28 H 6.282777 4.882402 4.798008 3.827432 2.573253 29 H 4.684792 3.410267 2.153414 1.083175 2.139148 30 H 2.734771 2.148221 1.084895 2.138521 3.397134 31 H 1.092450 2.161552 3.350826 4.525204 4.849027 32 H 1.094833 2.159790 3.139409 4.366716 4.829927 33 H 1.091344 2.159636 2.661315 4.039597 4.846313 6 7 8 9 10 6 C 0.000000 7 C 1.387981 0.000000 8 H 2.137808 1.085262 0.000000 9 H 1.083467 2.143264 2.454066 0.000000 10 N 2.472950 3.729246 4.606228 2.725598 0.000000 11 C 2.918496 4.272133 4.973721 2.749144 1.276643 12 C 4.341695 5.713989 6.378714 4.039500 2.400529 13 C 5.198241 6.543305 7.063303 4.694861 3.648083 14 C 6.554745 7.915835 8.438162 6.037626 4.830310 15 C 7.119995 8.502577 9.124126 6.714652 5.078860 16 C 6.514505 7.876806 8.600508 6.267718 4.261085 17 C 5.176861 6.525200 7.284925 5.015249 2.883553 18 H 4.947838 6.219728 7.064053 4.973027 2.557534 19 H 7.257856 8.589447 9.359060 7.086883 4.926073 20 H 8.194658 9.578759 10.190553 7.770311 6.138876 21 O 7.424682 8.740024 9.150540 6.801654 5.968250 22 C 8.794655 10.126449 10.545240 8.171592 7.218144 23 H 9.039668 10.393928 10.800344 8.378800 7.436688 24 H 9.210043 10.548301 11.052734 8.691311 7.438578 25 H 9.370431 10.659943 11.000398 8.689578 7.983285 26 O 5.031642 6.268421 6.633036 4.405594 4.089759 27 H 5.952864 7.159930 7.460458 5.274743 5.044348 28 H 2.696907 3.965869 4.508504 2.333762 2.072822 29 H 3.381157 3.851453 4.936188 4.278358 2.592474 30 H 3.855810 3.377644 4.280171 4.938522 4.540671 31 H 4.097555 2.743691 2.580288 4.796962 6.234455 32 H 4.248122 2.978450 3.030685 5.044226 6.212881 33 H 4.576624 3.415557 3.753558 5.518896 6.213852 11 12 13 14 15 11 C 0.000000 12 C 1.465317 0.000000 13 C 2.475832 1.396938 0.000000 14 C 3.770227 2.432134 1.406273 0.000000 15 C 4.275804 2.810590 2.419864 1.383737 0.000000 16 C 3.770574 2.421877 2.781210 2.404302 1.400677 17 C 2.507332 1.405591 2.409343 2.780062 2.413151 18 H 2.696833 2.137139 3.379087 3.861505 3.401569 19 H 4.644960 3.403806 3.863977 3.381162 2.148706 20 H 5.357161 3.891917 3.405042 2.147549 1.081372 21 O 4.799978 3.628203 2.327075 1.373353 2.456788 22 C 6.109315 4.826727 3.643282 2.399450 2.863307 23 H 6.394914 5.059897 4.011498 2.715496 2.848263 24 H 6.401353 5.066177 4.016451 2.719904 2.853342 25 H 6.809261 5.633761 4.340545 3.273446 3.924462 26 O 2.813254 2.393386 1.362210 2.389348 3.654647 27 H 3.768656 3.178709 1.895500 2.364139 3.742427 28 H 1.093230 2.180136 2.649874 4.053453 4.849045 29 H 3.747951 4.774536 6.038077 7.138842 7.198370 30 H 5.598076 6.879698 8.029364 9.269654 9.499629 31 H 6.957368 8.395704 9.281089 10.648071 11.177295 32 H 6.844455 8.305382 9.116098 10.506031 11.111637 33 H 7.114247 8.528287 9.543446 10.880743 11.284392 16 17 18 19 20 16 C 0.000000 17 C 1.378928 0.000000 18 H 2.149226 1.081592 0.000000 19 H 1.082777 2.139658 2.485672 0.000000 20 H 2.154174 3.388800 4.292308 2.468684 0.000000 21 O 3.704525 4.147952 5.228217 4.595361 2.749372 22 C 4.261773 5.055219 6.121737 4.920566 2.580258 23 H 4.190415 5.111156 6.136904 4.719646 2.375077 24 H 4.196717 5.118284 6.144498 4.725816 2.378412 25 H 5.315061 6.020789 7.098390 6.004277 3.661787 26 O 4.143316 3.661888 4.525449 5.226052 4.533805 27 H 4.523402 4.304831 5.258340 5.585878 4.448304 28 H 4.601091 3.457066 3.773705 5.557612 5.912935 29 H 6.168331 4.878466 4.156567 6.550755 8.193187 30 H 8.543767 7.206329 6.531506 8.976777 10.530899 31 H 10.449388 9.080891 8.618174 11.065256 12.250215 32 H 10.452684 9.083610 8.688932 11.122699 12.191662 33 H 10.435083 9.060203 8.475054 10.959403 12.349492 21 22 23 24 25 21 O 0.000000 22 C 1.422091 0.000000 23 H 2.081632 1.093476 0.000000 24 H 2.081778 1.093486 1.787687 0.000000 25 H 2.015063 1.087669 1.781516 1.781241 0.000000 26 O 2.625793 4.046577 4.567591 4.571347 4.438263 27 H 2.065500 3.422562 4.036340 4.038873 3.639063 28 H 4.826285 6.219954 6.600548 6.607495 6.769811 29 H 8.309186 9.508767 9.785848 9.554726 10.303754 30 H 10.330528 11.623226 11.937869 11.754607 12.325123 31 H 11.482977 12.869973 13.123129 13.283095 13.395069 32 H 11.280789 12.686017 13.078547 13.015384 13.167448 33 H 11.818218 13.182625 13.484261 13.458579 13.782165 26 27 28 29 30 26 O 0.000000 27 H 0.967910 0.000000 28 H 2.415509 3.368680 0.000000 29 H 6.446885 7.393085 4.288463 0.000000 30 H 8.140377 9.089422 5.774537 2.471627 0.000000 31 H 8.991857 9.865984 6.697265 5.452823 3.646981 32 H 8.734200 9.585501 6.483655 5.226795 3.304277 33 H 9.401164 10.318087 7.016249 4.728430 2.427005 31 32 33 31 H 0.000000 32 H 1.760523 0.000000 33 H 1.766321 1.762569 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.531645 -0.749808 -0.079389 2 6 0 5.083443 -0.334491 -0.018865 3 6 0 4.643611 0.853612 -0.606412 4 6 0 3.309588 1.233126 -0.557417 5 6 0 2.357165 0.414493 0.057029 6 6 0 2.793645 -0.769824 0.666545 7 6 0 4.133684 -1.129347 0.627422 8 1 0 4.449961 -2.042889 1.120579 9 1 0 2.085742 -1.390137 1.203187 10 7 0 1.023982 0.855022 0.080328 11 6 0 0.070457 0.013613 -0.032088 12 6 0 -1.336043 0.417352 0.044770 13 6 0 -2.341392 -0.540387 -0.108350 14 6 0 -3.695415 -0.167514 -0.036309 15 6 0 -4.045040 1.152691 0.186286 16 6 0 -3.038432 2.114454 0.340071 17 6 0 -1.709393 1.753356 0.271457 18 1 0 -0.922053 2.485573 0.388916 19 1 0 -3.314895 3.146695 0.514579 20 1 0 -5.084163 1.446663 0.242580 21 8 0 -4.566108 -1.215983 -0.205732 22 6 0 -5.961547 -0.948485 -0.146257 23 1 0 -6.241691 -0.542435 0.829618 24 1 0 -6.261432 -0.252158 -0.934235 25 1 0 -6.457667 -1.904399 -0.298303 26 8 0 -2.019894 -1.845713 -0.328304 27 1 0 -2.846712 -2.343070 -0.404834 28 1 0 0.257298 -1.049326 -0.206454 29 1 0 2.982130 2.165463 -1.001024 30 1 0 5.360568 1.500609 -1.100747 31 1 0 6.866226 -1.172780 0.870663 32 1 0 6.692474 -1.512757 -0.847961 33 1 0 7.178494 0.096304 -0.317532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4449174 0.1478801 0.1365282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7485633825 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000392 0.000008 0.000024 Ang= -0.05 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) = -786.046686279 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0041 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 -0.000002108 0.000000741 -0.000029032 2 6 -0.000070918 0.000047509 -0.000015580 3 6 0.000047564 -0.000018049 0.000042104 4 6 0.000055156 -0.000024624 -0.000031554 5 6 -0.000027098 -0.000023627 -0.000270582 6 6 0.000004676 -0.000014405 0.000204655 7 6 0.000051673 -0.000052116 -0.000116973 8 1 0.000001026 0.000002790 0.000012952 9 1 0.000008776 0.000024780 -0.000007749 10 7 -0.000022904 0.000065114 0.000175756 11 6 -0.000110912 -0.000016195 0.000258065 12 6 0.000110221 -0.000073646 -0.000298230 13 6 -0.000032660 0.000006525 0.000147050 14 6 0.000044742 0.000111779 -0.000107585 15 6 0.000006775 -0.000098515 0.000041507 16 6 -0.000025206 0.000017448 0.000063620 17 6 0.000004801 -0.000009953 -0.000007013 18 1 -0.000007289 0.000002962 0.000007536 19 1 0.000003214 0.000002219 -0.000011696 20 1 0.000004529 0.000023329 -0.000004234 21 8 -0.000059720 -0.000042450 0.000009851 22 6 0.000034942 0.000004805 -0.000049654 23 1 -0.000009799 0.000018511 0.000015668 24 1 0.000004177 -0.000036086 -0.000002222 25 1 -0.000006411 -0.000009268 0.000005461 26 8 -0.000027248 0.000028937 -0.000023496 27 1 0.000017350 0.000040126 0.000003397 28 1 0.000005100 0.000006615 -0.000029649 29 1 0.000000217 0.000009249 -0.000000854 30 1 -0.000014041 0.000004334 0.000003412 31 1 0.000011387 0.000014781 0.000010344 32 1 0.000015012 -0.000013855 0.000004201 33 1 -0.000015025 0.000000234 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298230 RMS 0.000068120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220250 RMS 0.000034821 Search for a local minimum. Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -4.73D-06 DEPred=-2.54D-06 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 2.6453D+00 3.8986D-02 Trust test= 1.86D+00 RLast= 1.30D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.00577 0.00660 0.01816 0.01919 Eigenvalues --- 0.02090 0.02636 0.02653 0.02715 0.02767 Eigenvalues --- 0.02770 0.02778 0.02823 0.02832 0.02834 Eigenvalues --- 0.02841 0.02845 0.02851 0.02854 0.02868 Eigenvalues --- 0.02870 0.02875 0.02889 0.03027 0.03359 Eigenvalues --- 0.04724 0.07054 0.07118 0.10236 0.10637 Eigenvalues --- 0.15498 0.15742 0.15954 0.15965 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16029 0.16051 0.16097 0.16147 0.16577 Eigenvalues --- 0.21483 0.21922 0.22054 0.22246 0.23209 Eigenvalues --- 0.23448 0.24295 0.24942 0.24977 0.25016 Eigenvalues --- 0.25042 0.25864 0.26392 0.31154 0.31223 Eigenvalues --- 0.31948 0.32089 0.32141 0.32176 0.32379 Eigenvalues --- 0.32570 0.33010 0.33203 0.33231 0.33247 Eigenvalues --- 0.33272 0.33283 0.33516 0.33935 0.41765 Eigenvalues --- 0.42809 0.46913 0.49935 0.50311 0.50465 Eigenvalues --- 0.51308 0.52215 0.52359 0.53284 0.55333 Eigenvalues --- 0.55681 0.56348 0.56613 0.56757 0.56942 Eigenvalues --- 0.57399 0.59968 0.81402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-2.08352142D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10640 -1.13090 0.08225 -0.06282 0.04507 RFO-DIIS coefs: -0.05202 0.01202 Iteration 1 RMS(Cart)= 0.00293905 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84932 0.00002 0.00020 -0.00011 0.00009 2.84941 R2 2.06443 -0.00002 -0.00012 0.00004 -0.00008 2.06435 R3 2.06893 -0.00001 -0.00011 0.00008 -0.00003 2.06891 R4 2.06234 -0.00001 -0.00008 0.00006 -0.00003 2.06231 R5 2.63903 0.00005 0.00019 -0.00000 0.00018 2.63921 R6 2.63989 -0.00004 -0.00038 0.00018 -0.00020 2.63969 R7 2.62260 -0.00001 0.00002 -0.00006 -0.00004 2.62256 R8 2.05015 -0.00001 -0.00007 0.00001 -0.00006 2.05010 R9 2.64211 0.00006 -0.00032 0.00034 0.00002 2.64214 R10 2.04690 -0.00000 -0.00013 0.00010 -0.00003 2.04687 R11 2.64874 -0.00010 -0.00138 0.00082 -0.00056 2.64818 R12 2.65369 0.00020 0.00248 -0.00144 0.00104 2.65474 R13 2.62290 0.00010 0.00062 -0.00023 0.00039 2.62329 R14 2.04746 0.00000 -0.00013 0.00010 -0.00002 2.04743 R15 2.05085 -0.00001 -0.00011 0.00008 -0.00004 2.05081 R16 2.41251 0.00001 -0.00002 0.00002 -0.00000 2.41251 R17 2.76905 -0.00022 -0.00127 0.00042 -0.00085 2.76820 R18 2.06591 0.00002 0.00009 -0.00000 0.00008 2.06599 R19 2.63983 0.00010 0.00019 0.00007 0.00026 2.64009 R20 2.65618 0.00004 -0.00009 0.00018 0.00009 2.65627 R21 2.65747 -0.00008 -0.00019 -0.00004 -0.00023 2.65724 R22 2.57420 0.00007 0.00020 0.00004 0.00023 2.57444 R23 2.61488 0.00007 0.00021 0.00001 0.00022 2.61510 R24 2.59526 -0.00005 -0.00025 -0.00000 -0.00025 2.59501 R25 2.64690 -0.00003 -0.00017 0.00005 -0.00011 2.64678 R26 2.04350 -0.00000 -0.00000 -0.00003 -0.00003 2.04346 R27 2.60580 0.00004 0.00024 -0.00014 0.00010 2.60590 R28 2.04615 -0.00001 -0.00011 0.00008 -0.00004 2.04612 R29 2.04391 -0.00001 -0.00011 0.00008 -0.00004 2.04388 R30 2.68736 -0.00004 -0.00034 0.00004 -0.00030 2.68706 R31 2.06637 0.00000 0.00002 0.00001 0.00003 2.06640 R32 2.06639 0.00001 -0.00007 0.00011 0.00004 2.06643 R33 2.05540 -0.00001 -0.00005 0.00001 -0.00003 2.05536 R34 1.82908 0.00003 -0.00015 0.00016 0.00001 1.82910 A1 1.94540 -0.00000 -0.00001 0.00001 -0.00000 1.94539 A2 1.94037 0.00001 -0.00020 0.00016 -0.00004 1.94033 A3 1.94388 -0.00000 0.00006 -0.00009 -0.00003 1.94385 A4 1.87098 0.00000 0.00015 -0.00005 0.00010 1.87108 A5 1.88432 0.00000 -0.00001 0.00004 0.00003 1.88435 A6 1.87551 -0.00000 0.00001 -0.00007 -0.00005 1.87546 A7 2.11759 -0.00001 -0.00013 0.00003 -0.00010 2.11749 A8 2.11162 0.00001 -0.00002 0.00007 0.00005 2.11168 A9 2.05397 -0.00000 0.00014 -0.00010 0.00005 2.05401 A10 2.11828 -0.00001 -0.00034 0.00024 -0.00010 2.11818 A11 2.08396 0.00000 0.00003 -0.00001 0.00002 2.08398 A12 2.08087 0.00000 0.00031 -0.00024 0.00008 2.08094 A13 2.10621 -0.00000 -0.00016 0.00008 -0.00007 2.10614 A14 2.10774 0.00001 0.00015 -0.00005 0.00010 2.10784 A15 2.06920 -0.00000 0.00001 -0.00004 -0.00003 2.06917 A16 2.06429 0.00002 0.00078 -0.00049 0.00029 2.06457 A17 2.06046 0.00005 -0.00044 0.00028 -0.00016 2.06030 A18 2.15734 -0.00007 -0.00031 0.00021 -0.00010 2.15724 A19 2.10279 -0.00001 -0.00043 0.00028 -0.00015 2.10264 A20 2.08941 0.00002 0.00108 -0.00061 0.00047 2.08988 A21 2.09032 -0.00001 -0.00060 0.00030 -0.00030 2.09001 A22 2.12004 0.00000 0.00003 -0.00003 0.00000 2.12005 A23 2.08409 0.00001 0.00014 -0.00004 0.00011 2.08420 A24 2.07898 -0.00001 -0.00017 0.00006 -0.00011 2.07887 A25 2.09540 0.00001 0.00001 -0.00008 -0.00007 2.09533 A26 2.13023 0.00002 -0.00001 0.00014 0.00014 2.13037 A27 2.12611 -0.00003 0.00031 -0.00046 -0.00015 2.12596 A28 2.02674 0.00001 -0.00030 0.00031 0.00001 2.02675 A29 2.08994 0.00001 0.00013 -0.00008 0.00006 2.09000 A30 2.12387 0.00002 0.00012 0.00003 0.00015 2.12402 A31 2.06937 -0.00003 -0.00026 0.00005 -0.00021 2.06916 A32 2.10080 0.00000 0.00030 -0.00018 0.00013 2.10093 A33 2.09996 0.00001 -0.00032 0.00026 -0.00006 2.09991 A34 2.08242 -0.00001 0.00001 -0.00008 -0.00007 2.08235 A35 2.09959 0.00002 -0.00018 0.00017 -0.00001 2.09959 A36 1.98416 0.00003 0.00047 -0.00039 0.00008 1.98424 A37 2.19943 -0.00005 -0.00029 0.00021 -0.00008 2.19935 A38 2.08426 0.00000 0.00005 -0.00005 -0.00000 2.08426 A39 2.10661 -0.00003 -0.00019 0.00005 -0.00015 2.10646 A40 2.09232 0.00002 0.00015 0.00000 0.00015 2.09247 A41 2.10294 -0.00001 -0.00001 -0.00001 -0.00002 2.10292 A42 2.08151 0.00001 0.00011 -0.00001 0.00010 2.08161 A43 2.09874 -0.00000 -0.00010 0.00002 -0.00008 2.09865 A44 2.10940 0.00001 0.00009 0.00002 0.00011 2.10951 A45 2.05740 -0.00000 0.00015 -0.00012 0.00004 2.05743 A46 2.11639 -0.00001 -0.00024 0.00010 -0.00015 2.11624 A47 2.06388 -0.00007 0.00015 -0.00020 -0.00005 2.06383 A48 1.93753 0.00003 0.00036 -0.00011 0.00026 1.93779 A49 1.93773 -0.00002 -0.00005 -0.00007 -0.00012 1.93761 A50 1.85086 0.00001 0.00038 -0.00028 0.00010 1.85096 A51 1.91387 -0.00001 -0.00033 0.00015 -0.00018 1.91369 A52 1.91161 -0.00002 -0.00058 0.00025 -0.00033 1.91128 A53 1.91116 0.00002 0.00024 0.00004 0.00028 1.91144 A54 1.87921 0.00004 -0.00006 0.00043 0.00037 1.87958 D1 2.42893 0.00001 0.00383 0.00087 0.00471 2.43364 D2 -0.71433 0.00001 0.00328 0.00113 0.00441 -0.70992 D3 -1.76788 0.00002 0.00389 0.00091 0.00480 -1.76307 D4 1.37205 0.00002 0.00334 0.00117 0.00451 1.37655 D5 0.32322 0.00002 0.00381 0.00088 0.00469 0.32791 D6 -2.82004 0.00001 0.00326 0.00113 0.00439 -2.81565 D7 3.13546 -0.00000 -0.00100 0.00068 -0.00032 3.13514 D8 -0.02000 -0.00000 -0.00073 0.00044 -0.00029 -0.02029 D9 -0.00452 0.00000 -0.00046 0.00043 -0.00003 -0.00455 D10 3.12321 0.00000 -0.00020 0.00019 -0.00000 3.12321 D11 -3.11921 -0.00000 0.00029 -0.00020 0.00008 -3.11912 D12 0.03503 -0.00000 -0.00009 -0.00001 -0.00010 0.03493 D13 0.02078 -0.00000 -0.00025 0.00004 -0.00020 0.02057 D14 -3.10817 -0.00001 -0.00062 0.00023 -0.00039 -3.10856 D15 -0.02804 0.00001 0.00104 -0.00059 0.00045 -0.02760 D16 3.12229 0.00000 0.00013 0.00005 0.00017 3.12246 D17 3.12739 0.00001 0.00078 -0.00036 0.00042 3.12781 D18 -0.00547 0.00000 -0.00014 0.00028 0.00015 -0.00532 D19 0.04358 -0.00001 -0.00084 0.00024 -0.00060 0.04297 D20 3.13674 -0.00000 -0.00040 0.00024 -0.00017 3.13657 D21 -3.10657 -0.00001 0.00005 -0.00039 -0.00034 -3.10690 D22 -0.01341 0.00000 0.00049 -0.00039 0.00010 -0.01331 D23 -0.02749 0.00001 0.00015 0.00023 0.00037 -0.02711 D24 3.07462 0.00002 0.00136 -0.00044 0.00092 3.07554 D25 -3.11776 -0.00001 -0.00032 0.00023 -0.00009 -3.11785 D26 -0.01565 0.00000 0.00090 -0.00044 0.00046 -0.01519 D27 2.51882 0.00004 0.00280 0.00001 0.00280 2.52162 D28 -0.67399 0.00005 0.00329 -0.00002 0.00328 -0.67072 D29 -0.00467 -0.00000 0.00040 -0.00037 0.00003 -0.00464 D30 3.12431 0.00000 0.00077 -0.00056 0.00021 3.12453 D31 -3.10676 -0.00001 -0.00086 0.00032 -0.00054 -3.10730 D32 0.02222 -0.00001 -0.00049 0.00013 -0.00035 0.02187 D33 3.09430 0.00001 -0.00002 0.00013 0.00011 3.09441 D34 -0.06353 0.00001 -0.00002 -0.00006 -0.00008 -0.06361 D35 3.12187 0.00000 -0.00008 -0.00003 -0.00011 3.12176 D36 -0.02067 0.00000 -0.00000 -0.00005 -0.00005 -0.02072 D37 -0.00435 0.00000 -0.00008 0.00016 0.00008 -0.00427 D38 3.13629 0.00000 -0.00000 0.00014 0.00014 3.13643 D39 3.14103 -0.00000 0.00031 -0.00026 0.00004 3.14108 D40 0.00010 -0.00000 0.00042 -0.00026 0.00016 0.00025 D41 0.00036 -0.00000 0.00023 -0.00024 -0.00001 0.00034 D42 -3.14058 -0.00000 0.00035 -0.00024 0.00010 -3.14048 D43 3.14110 -0.00000 -0.00050 0.00023 -0.00026 3.14084 D44 0.00039 -0.00000 -0.00019 0.00004 -0.00015 0.00023 D45 -0.00142 -0.00000 -0.00042 0.00021 -0.00021 -0.00163 D46 3.14104 -0.00000 -0.00011 0.00002 -0.00010 3.14095 D47 0.00069 0.00001 0.00014 0.00010 0.00024 0.00093 D48 3.14147 0.00001 0.00050 0.00012 0.00062 -3.14110 D49 -3.14156 0.00001 0.00002 0.00010 0.00012 -3.14143 D50 -0.00077 0.00001 0.00039 0.00012 0.00050 -0.00027 D51 3.14057 0.00002 0.00281 -0.00086 0.00196 -3.14066 D52 -0.00038 0.00002 0.00293 -0.00086 0.00207 0.00170 D53 -0.00068 -0.00001 -0.00033 0.00008 -0.00025 -0.00093 D54 3.14128 -0.00000 -0.00009 -0.00010 -0.00019 3.14109 D55 -3.14135 -0.00001 -0.00073 0.00006 -0.00067 3.14116 D56 0.00060 -0.00001 -0.00050 -0.00011 -0.00062 -0.00001 D57 3.13782 0.00001 0.00592 -0.00019 0.00572 -3.13964 D58 -0.00464 0.00001 0.00630 -0.00018 0.00612 0.00149 D59 -0.00038 0.00000 0.00014 -0.00011 0.00003 -0.00036 D60 -3.14113 0.00000 0.00023 -0.00014 0.00009 -3.14104 D61 3.14085 0.00000 -0.00009 0.00006 -0.00003 3.14082 D62 0.00010 0.00000 -0.00000 0.00004 0.00004 0.00014 D63 0.00145 0.00000 0.00024 -0.00004 0.00020 0.00166 D64 -3.14105 0.00000 -0.00008 0.00017 0.00009 -3.14096 D65 -3.14100 0.00000 0.00015 -0.00001 0.00014 -3.14086 D66 -0.00031 0.00000 -0.00017 0.00019 0.00002 -0.00029 D67 -1.06154 -0.00002 -0.00393 -0.00005 -0.00398 -1.06553 D68 1.07218 -0.00004 -0.00414 0.00002 -0.00412 1.06807 D69 -3.13649 -0.00002 -0.00365 -0.00013 -0.00378 -3.14027 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.011789 0.001800 NO RMS Displacement 0.002939 0.001200 NO Predicted change in Energy=-1.025429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802088 -0.251310 -0.312296 2 6 0 0.393154 -0.163555 1.136381 3 6 0 1.114235 -0.821117 2.135470 4 6 0 0.743029 -0.734740 3.469911 5 6 0 -0.351252 0.044808 3.856821 6 6 0 -1.091956 0.691774 2.858523 7 6 0 -0.721934 0.582615 1.525021 8 1 0 -1.320658 1.079680 0.768577 9 1 0 -1.980343 1.251393 3.125859 10 7 0 -0.682011 0.087891 5.221474 11 6 0 -1.129465 1.166637 5.737138 12 6 0 -1.542527 1.244750 7.140390 13 6 0 -2.002994 2.456656 7.661040 14 6 0 -2.403418 2.546366 9.005986 15 6 0 -2.344145 1.434474 9.827712 16 6 0 -1.882825 0.218527 9.307725 17 6 0 -1.490500 0.125398 7.989012 18 1 0 -1.132883 -0.807395 7.574517 19 1 0 -1.837955 -0.650007 9.952705 20 1 0 -2.650028 1.496384 10.863052 21 8 0 -2.831634 3.798786 9.371778 22 6 0 -3.257356 3.999237 10.713593 23 1 0 -4.113937 3.362962 10.952653 24 1 0 -2.444020 3.800387 11.416943 25 1 0 -3.550559 5.044311 10.783158 26 8 0 -2.069492 3.563904 6.870132 27 1 0 -2.408802 4.291578 7.410708 28 1 0 -1.212088 2.090759 5.158846 29 1 0 1.298777 -1.262962 4.234999 30 1 0 1.975039 -1.422502 1.862922 31 1 0 -0.066090 -0.355576 -0.967086 32 1 0 1.338702 0.649606 -0.626974 33 1 0 1.460989 -1.103211 -0.488688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507844 0.000000 3 C 2.532523 1.396612 0.000000 4 C 3.813434 2.427762 1.387799 0.000000 5 C 4.335829 2.828135 2.420853 1.398158 0.000000 6 C 3.811942 2.429591 2.771087 2.403311 1.401358 7 C 2.528598 1.396865 2.390529 2.768418 2.421556 8 H 2.728713 2.148968 3.377889 3.853327 3.398229 9 H 4.671290 3.404936 3.853905 3.388193 2.155016 10 N 5.739356 4.231689 3.684592 2.403214 1.404826 11 C 6.506698 5.025410 4.685869 3.501684 2.323727 12 C 7.954743 6.463614 6.031203 4.755477 3.693348 13 C 8.875565 7.428203 7.140927 5.940641 4.797640 14 C 10.243663 8.780385 8.421272 7.163373 6.081372 15 C 10.749903 9.251256 8.730331 7.393090 6.446265 16 C 9.998715 8.490991 7.842479 6.471778 5.664649 17 C 8.620301 7.112679 6.476457 5.113783 4.287119 18 H 8.139727 6.647775 5.884977 4.513548 3.893386 19 H 10.606556 9.107253 8.357863 6.978201 6.312912 20 H 11.826239 10.325913 9.783209 8.435004 7.515232 21 O 11.108038 9.691293 9.448680 8.256095 7.117542 22 C 12.494657 11.062460 10.767117 9.533338 8.431979 23 H 12.811297 11.362631 11.071721 9.816960 8.690154 24 H 12.826867 11.377713 10.961990 9.689169 8.697098 25 H 13.042171 11.650538 11.443166 10.262354 9.121663 26 O 8.624912 7.268732 7.195940 6.160367 4.941298 27 H 9.518006 8.189404 8.147366 7.122345 5.907511 28 H 6.282960 4.882515 4.799125 3.828633 2.573368 29 H 4.684872 3.410320 2.153440 1.083159 2.139130 30 H 2.734789 2.148295 1.084864 2.138522 3.397096 31 H 1.092407 2.161562 3.351976 4.526077 4.848886 32 H 1.094818 2.159795 3.137596 4.365284 4.829715 33 H 1.091329 2.159647 2.661958 4.040017 4.846195 6 7 8 9 10 6 C 0.000000 7 C 1.388186 0.000000 8 H 2.137908 1.085243 0.000000 9 H 1.083455 2.143255 2.453864 0.000000 10 N 2.473108 3.729626 4.606496 2.725987 0.000000 11 C 2.917760 4.271896 4.972998 2.747718 1.276643 12 C 4.340873 5.713507 6.377811 4.038339 2.400218 13 C 5.197015 6.542467 7.061706 4.692658 3.647948 14 C 6.553681 7.915083 8.436731 6.035879 4.830101 15 C 7.119633 8.502465 9.123668 6.714216 5.078721 16 C 6.514725 7.877228 8.600853 6.268316 4.261041 17 C 5.177020 6.525560 7.285203 5.015782 2.883458 18 H 4.948714 6.220724 7.065205 4.974671 2.557661 19 H 7.258395 8.590153 9.359894 7.088119 4.925977 20 H 8.194355 9.578692 10.190156 7.769984 6.138758 21 O 7.423105 8.738775 9.148314 6.798927 5.967968 22 C 8.793769 10.125785 10.544095 8.170380 7.217645 23 H 9.043370 10.397897 10.804220 8.382699 7.439799 24 H 9.205330 10.543708 11.047710 8.686452 7.434457 25 H 9.369585 10.659313 10.999208 8.688269 7.982919 26 O 5.029683 6.266914 6.630316 4.401731 4.089724 27 H 5.951055 7.158439 7.457764 5.271265 5.044357 28 H 2.695009 3.964774 4.506498 2.329761 2.072772 29 H 3.381018 3.851416 4.936142 4.278411 2.592578 30 H 3.855884 3.377623 4.280202 4.938601 4.541043 31 H 4.096905 2.742431 2.578067 4.795718 6.234925 32 H 4.249537 2.980233 3.033929 5.045985 6.213143 33 H 4.576388 3.414994 3.752771 5.518322 6.214268 11 12 13 14 15 11 C 0.000000 12 C 1.464868 0.000000 13 C 2.475601 1.397077 0.000000 14 C 3.769877 2.432239 1.406153 0.000000 15 C 4.275509 2.810745 2.419856 1.383853 0.000000 16 C 3.770352 2.422040 2.781228 2.404349 1.400617 17 C 2.507083 1.405637 2.409352 2.780061 2.413132 18 H 2.696808 2.137188 3.379143 3.861486 3.401474 19 H 4.644692 3.403895 3.863977 3.381246 2.148701 20 H 5.356850 3.892055 3.404945 2.147550 1.081354 21 O 4.799604 3.628222 2.326925 1.373218 2.456723 22 C 6.108735 4.826553 3.642946 2.399159 2.862995 23 H 6.397852 5.062837 4.013998 2.717023 2.848985 24 H 6.397256 5.062893 4.013343 2.717892 2.851872 25 H 6.808845 5.633704 4.340338 3.273225 3.924185 26 O 2.813221 2.393576 1.362335 2.389301 3.654748 27 H 3.768660 3.179099 1.895860 2.364467 3.742877 28 H 1.093275 2.179779 2.649602 4.053064 4.848770 29 H 3.749098 4.775240 6.039454 7.139996 7.198992 30 H 5.599209 6.880346 8.030616 9.270715 9.500292 31 H 6.956616 8.394764 9.279267 10.646432 11.176827 32 H 6.845516 8.305878 9.117212 10.506906 11.112148 33 H 7.115024 8.528590 9.544103 10.881263 11.284813 16 17 18 19 20 16 C 0.000000 17 C 1.378983 0.000000 18 H 2.149172 1.081572 0.000000 19 H 1.082758 2.139642 2.485494 0.000000 20 H 2.154195 3.388836 4.292271 2.468843 0.000000 21 O 3.704401 4.147826 5.228078 4.595284 2.749169 22 C 4.261403 5.054873 6.121347 4.920276 2.579817 23 H 4.191791 5.113453 6.139247 4.720583 2.373851 24 H 4.194456 5.115218 6.141252 4.724121 2.378585 25 H 5.314736 6.020531 7.098098 6.003992 3.661301 26 O 4.143458 3.662028 4.525665 5.226175 4.533770 27 H 4.523833 4.305203 5.258738 5.586312 4.448593 28 H 4.600906 3.456877 3.773730 5.557391 5.912607 29 H 6.168465 4.878548 4.156067 6.550341 8.193787 30 H 8.544074 7.206590 6.531451 8.976651 10.531547 31 H 10.449969 9.081408 8.619812 11.066527 12.249843 32 H 10.452862 9.083744 8.688845 11.122489 12.192116 33 H 10.435411 9.060473 8.475314 10.959522 12.349913 21 22 23 24 25 21 O 0.000000 22 C 1.421930 0.000000 23 H 2.081684 1.093493 0.000000 24 H 2.081573 1.093508 1.787604 0.000000 25 H 2.014988 1.087652 1.781308 1.781421 0.000000 26 O 2.625693 4.046322 4.570242 4.568335 4.438123 27 H 2.065775 3.422653 4.039206 4.036388 3.639180 28 H 4.825877 6.219374 6.603592 6.603353 6.769402 29 H 8.310721 9.509009 9.788949 9.551249 10.304180 30 H 10.331935 11.623578 11.941503 11.750999 12.325685 31 H 11.480377 12.868054 13.126033 13.277453 13.392853 32 H 11.282025 12.686695 13.083628 13.011240 13.168501 33 H 11.818840 13.182899 13.488172 13.455052 13.782675 26 27 28 29 30 26 O 0.000000 27 H 0.967917 0.000000 28 H 2.415326 3.368473 0.000000 29 H 6.448860 7.394875 4.290149 0.000000 30 H 8.142151 9.091023 5.776149 2.471747 0.000000 31 H 8.988767 9.862645 6.695140 5.454163 3.648764 32 H 8.735875 9.587079 6.485304 5.224777 3.301233 33 H 9.402047 10.318890 7.017223 4.729170 2.428222 31 32 33 31 H 0.000000 32 H 1.760541 0.000000 33 H 1.766294 1.762511 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.531677 -0.749965 -0.079715 2 6 0 5.083452 -0.334566 -0.019044 3 6 0 4.644180 0.854950 -0.604379 4 6 0 3.310142 1.234359 -0.555585 5 6 0 2.357387 0.414546 0.056796 6 6 0 2.793006 -0.771034 0.663790 7 6 0 4.133214 -1.130722 0.624705 8 1 0 4.448881 -2.045558 1.115808 9 1 0 2.084820 -1.392960 1.198165 10 7 0 1.023729 0.855393 0.080131 11 6 0 0.070155 0.013919 -0.031375 12 6 0 -1.335942 0.417455 0.045356 13 6 0 -2.341375 -0.540535 -0.106903 14 6 0 -3.695336 -0.167856 -0.035022 15 6 0 -4.045174 1.152627 0.186310 16 6 0 -3.038742 2.114623 0.339238 17 6 0 -1.709608 1.753593 0.271020 18 1 0 -0.922476 2.486092 0.387930 19 1 0 -3.315234 3.146991 0.512830 20 1 0 -5.084365 1.446355 0.242279 21 8 0 -4.565876 -1.216550 -0.202739 22 6 0 -5.961213 -0.947903 -0.150309 23 1 0 -6.246012 -0.540530 0.823685 24 1 0 -6.256589 -0.252081 -0.940462 25 1 0 -6.457449 -1.903557 -0.303484 26 8 0 -2.019753 -1.846146 -0.325755 27 1 0 -2.846366 -2.343646 -0.403655 28 1 0 0.257097 -1.049162 -0.205051 29 1 0 2.982913 2.167569 -0.997483 30 1 0 5.361562 1.502950 -1.096708 31 1 0 6.864393 -1.179327 0.868073 32 1 0 6.693623 -1.507766 -0.853109 33 1 0 7.179188 0.097500 -0.311084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4448949 0.1478912 0.1365211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7547727653 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000178 0.000014 0.000002 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -786.046687477 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0041 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 -0.000008136 -0.000006074 0.000012137 2 6 -0.000015375 0.000009412 -0.000026670 3 6 0.000005330 0.000018034 0.000035594 4 6 0.000029653 -0.000038078 -0.000050400 5 6 -0.000054714 0.000009018 0.000187481 6 6 -0.000004044 0.000029184 -0.000088064 7 6 -0.000010184 -0.000011144 0.000017008 8 1 -0.000002809 -0.000001958 -0.000001614 9 1 -0.000002354 -0.000004960 0.000008179 10 7 0.000060315 -0.000031190 -0.000118180 11 6 -0.000009721 0.000036500 -0.000005737 12 6 -0.000000278 -0.000018826 0.000006804 13 6 -0.000016576 0.000042841 0.000020310 14 6 0.000034990 -0.000030000 -0.000050871 15 6 0.000005775 -0.000015658 0.000003985 16 6 -0.000006689 0.000019149 0.000003292 17 6 -0.000001460 0.000006236 0.000010186 18 1 0.000000324 -0.000002738 -0.000006096 19 1 0.000001855 -0.000003731 0.000000396 20 1 -0.000002547 0.000007183 0.000004898 21 8 -0.000029676 0.000028871 -0.000017222 22 6 -0.000002244 0.000001399 0.000044488 23 1 -0.000005002 0.000003082 -0.000004954 24 1 -0.000006984 -0.000006784 0.000001260 25 1 0.000007758 0.000007645 0.000009184 26 8 0.000002678 -0.000033049 -0.000021173 27 1 0.000005705 -0.000010573 0.000022087 28 1 0.000001624 -0.000007054 0.000002913 29 1 0.000002936 0.000001868 0.000003188 30 1 0.000005043 -0.000001942 -0.000000205 31 1 -0.000000206 0.000017001 0.000001938 32 1 0.000019392 -0.000003286 0.000000134 33 1 -0.000004381 -0.000010379 -0.000004278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187481 RMS 0.000030385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102129 RMS 0.000015920 Search for a local minimum. Step number 17 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.20D-06 DEPred=-1.03D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 2.6453D+00 5.0137D-02 Trust test= 1.17D+00 RLast= 1.67D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00279 0.00512 0.00707 0.01675 0.01917 Eigenvalues --- 0.02106 0.02618 0.02642 0.02692 0.02767 Eigenvalues --- 0.02772 0.02783 0.02824 0.02832 0.02835 Eigenvalues --- 0.02840 0.02847 0.02851 0.02856 0.02868 Eigenvalues --- 0.02874 0.02883 0.02890 0.03049 0.03360 Eigenvalues --- 0.04730 0.07054 0.07117 0.10224 0.10626 Eigenvalues --- 0.15640 0.15727 0.15924 0.15960 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16038 0.16050 0.16138 0.16186 0.16549 Eigenvalues --- 0.21354 0.22020 0.22055 0.22496 0.23177 Eigenvalues --- 0.23476 0.24258 0.24914 0.24974 0.25028 Eigenvalues --- 0.25065 0.25909 0.26643 0.30858 0.31244 Eigenvalues --- 0.31961 0.32083 0.32136 0.32175 0.32351 Eigenvalues --- 0.32499 0.33042 0.33202 0.33231 0.33248 Eigenvalues --- 0.33273 0.33290 0.33491 0.33814 0.41873 Eigenvalues --- 0.45035 0.49020 0.49939 0.50298 0.50951 Eigenvalues --- 0.51818 0.52223 0.52719 0.53284 0.55355 Eigenvalues --- 0.55735 0.56386 0.56575 0.56662 0.57225 Eigenvalues --- 0.57848 0.61215 0.81370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.23916890D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.98532 0.44394 -0.38086 -0.08155 0.03454 RFO-DIIS coefs: -0.00137 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121544 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84941 -0.00001 0.00008 -0.00007 0.00001 2.84942 R2 2.06435 -0.00000 -0.00006 0.00003 -0.00003 2.06432 R3 2.06891 0.00001 -0.00006 0.00005 -0.00001 2.06890 R4 2.06231 0.00001 -0.00004 0.00004 -0.00000 2.06231 R5 2.63921 0.00001 0.00007 -0.00003 0.00005 2.63926 R6 2.63969 0.00000 -0.00017 0.00014 -0.00003 2.63966 R7 2.62256 -0.00002 0.00001 -0.00003 -0.00002 2.62255 R8 2.05010 0.00001 -0.00004 0.00003 -0.00001 2.05009 R9 2.64214 0.00004 -0.00017 0.00021 0.00004 2.64218 R10 2.04687 0.00000 -0.00006 0.00005 -0.00001 2.04686 R11 2.64818 0.00007 -0.00062 0.00054 -0.00008 2.64811 R12 2.65474 -0.00010 0.00111 -0.00099 0.00013 2.65486 R13 2.62329 -0.00001 0.00027 -0.00019 0.00008 2.62337 R14 2.04743 0.00000 -0.00009 0.00008 -0.00001 2.04742 R15 2.05081 0.00000 -0.00004 0.00003 -0.00001 2.05080 R16 2.41251 0.00004 0.00001 0.00001 0.00002 2.41253 R17 2.76820 0.00003 -0.00062 0.00039 -0.00024 2.76796 R18 2.06599 -0.00001 0.00003 -0.00002 0.00001 2.06600 R19 2.64009 0.00002 0.00008 0.00000 0.00009 2.64018 R20 2.65627 -0.00000 -0.00005 0.00008 0.00003 2.65630 R21 2.65724 -0.00001 -0.00010 0.00005 -0.00005 2.65719 R22 2.57444 -0.00004 0.00009 -0.00006 0.00002 2.57446 R23 2.61510 0.00000 0.00009 -0.00003 0.00006 2.61517 R24 2.59501 0.00005 -0.00012 0.00010 -0.00002 2.59498 R25 2.64678 -0.00001 -0.00008 0.00005 -0.00003 2.64676 R26 2.04346 0.00001 -0.00000 0.00000 -0.00000 2.04346 R27 2.60590 0.00000 0.00012 -0.00009 0.00003 2.60593 R28 2.04612 0.00000 -0.00006 0.00004 -0.00001 2.04610 R29 2.04388 0.00000 -0.00006 0.00005 -0.00001 2.04386 R30 2.68706 0.00005 -0.00017 0.00014 -0.00003 2.68703 R31 2.06640 0.00000 -0.00000 0.00001 0.00001 2.06641 R32 2.06643 -0.00000 -0.00001 0.00001 -0.00000 2.06643 R33 2.05536 0.00001 -0.00003 0.00003 -0.00000 2.05536 R34 1.82910 0.00000 -0.00008 0.00007 -0.00001 1.82909 A1 1.94539 -0.00000 -0.00001 -0.00000 -0.00001 1.94539 A2 1.94033 0.00000 -0.00009 0.00009 -0.00001 1.94033 A3 1.94385 0.00000 0.00002 -0.00002 -0.00000 1.94385 A4 1.87108 0.00000 0.00007 -0.00004 0.00003 1.87110 A5 1.88435 0.00000 -0.00001 0.00002 0.00002 1.88437 A6 1.87546 -0.00000 0.00002 -0.00004 -0.00003 1.87543 A7 2.11749 -0.00001 -0.00004 0.00001 -0.00003 2.11746 A8 2.11168 0.00001 -0.00002 0.00005 0.00003 2.11171 A9 2.05401 0.00000 0.00006 -0.00006 -0.00000 2.05401 A10 2.11818 0.00001 -0.00015 0.00013 -0.00002 2.11816 A11 2.08398 -0.00000 0.00002 -0.00001 0.00001 2.08399 A12 2.08094 -0.00001 0.00013 -0.00012 0.00001 2.08096 A13 2.10614 0.00001 -0.00006 0.00008 0.00002 2.10615 A14 2.10784 -0.00000 0.00008 -0.00006 0.00002 2.10786 A15 2.06917 -0.00000 -0.00001 -0.00002 -0.00003 2.06914 A16 2.06457 -0.00003 0.00033 -0.00032 0.00001 2.06459 A17 2.06030 -0.00001 -0.00029 0.00022 -0.00007 2.06023 A18 2.15724 0.00004 -0.00004 0.00010 0.00006 2.15730 A19 2.10264 0.00001 -0.00018 0.00016 -0.00001 2.10263 A20 2.08988 -0.00001 0.00053 -0.00041 0.00012 2.08999 A21 2.09001 0.00000 -0.00033 0.00023 -0.00010 2.08992 A22 2.12005 0.00000 0.00001 0.00001 0.00001 2.12006 A23 2.08420 -0.00000 0.00006 -0.00004 0.00002 2.08422 A24 2.07887 -0.00000 -0.00007 0.00003 -0.00003 2.07884 A25 2.09533 0.00002 0.00023 -0.00011 0.00012 2.09545 A26 2.13037 -0.00000 -0.00003 0.00005 0.00002 2.13039 A27 2.12596 -0.00000 0.00021 -0.00020 0.00001 2.12597 A28 2.02675 0.00000 -0.00018 0.00015 -0.00003 2.02673 A29 2.09000 0.00000 0.00005 -0.00003 0.00002 2.09003 A30 2.12402 0.00001 0.00006 -0.00001 0.00005 2.12407 A31 2.06916 -0.00001 -0.00011 0.00004 -0.00008 2.06909 A32 2.10093 0.00000 0.00013 -0.00007 0.00005 2.10098 A33 2.09991 -0.00001 -0.00016 0.00010 -0.00006 2.09985 A34 2.08235 0.00001 0.00003 -0.00003 0.00000 2.08235 A35 2.09959 -0.00000 -0.00006 0.00005 -0.00001 2.09958 A36 1.98424 0.00004 0.00027 -0.00015 0.00012 1.98436 A37 2.19935 -0.00004 -0.00020 0.00009 -0.00011 2.19925 A38 2.08426 0.00000 0.00002 -0.00002 -0.00000 2.08426 A39 2.10646 -0.00001 -0.00011 0.00005 -0.00007 2.10639 A40 2.09247 0.00001 0.00009 -0.00003 0.00007 2.09254 A41 2.10292 0.00000 -0.00001 0.00002 0.00000 2.10292 A42 2.08161 0.00000 0.00006 -0.00003 0.00003 2.08164 A43 2.09865 -0.00000 -0.00005 0.00002 -0.00003 2.09862 A44 2.10951 0.00000 0.00005 -0.00001 0.00003 2.10954 A45 2.05743 -0.00001 0.00007 -0.00009 -0.00001 2.05742 A46 2.11624 0.00000 -0.00012 0.00010 -0.00002 2.11622 A47 2.06383 -0.00002 -0.00006 0.00004 -0.00002 2.06381 A48 1.93779 -0.00001 0.00016 -0.00012 0.00005 1.93783 A49 1.93761 0.00000 -0.00003 0.00001 -0.00002 1.93759 A50 1.85096 0.00001 0.00014 -0.00005 0.00009 1.85105 A51 1.91369 -0.00000 -0.00014 0.00007 -0.00007 1.91361 A52 1.91128 0.00000 -0.00025 0.00016 -0.00009 1.91119 A53 1.91144 -0.00001 0.00013 -0.00008 0.00005 1.91149 A54 1.87958 -0.00004 -0.00005 0.00000 -0.00005 1.87953 D1 2.43364 0.00001 0.00149 0.00044 0.00193 2.43556 D2 -0.70992 0.00001 0.00125 0.00059 0.00184 -0.70808 D3 -1.76307 0.00002 0.00151 0.00044 0.00195 -1.76113 D4 1.37655 0.00002 0.00127 0.00059 0.00186 1.37841 D5 0.32791 0.00001 0.00148 0.00043 0.00191 0.32982 D6 -2.81565 0.00001 0.00124 0.00058 0.00182 -2.81383 D7 3.13514 0.00000 -0.00052 0.00042 -0.00010 3.13504 D8 -0.02029 0.00000 -0.00032 0.00025 -0.00007 -0.02036 D9 -0.00455 0.00000 -0.00029 0.00028 -0.00001 -0.00456 D10 3.12321 0.00000 -0.00009 0.00010 0.00001 3.12322 D11 -3.11912 0.00000 0.00011 -0.00009 0.00002 -3.11911 D12 0.03493 0.00000 -0.00005 0.00002 -0.00003 0.03490 D13 0.02057 0.00000 -0.00012 0.00005 -0.00007 0.02050 D14 -3.10856 0.00000 -0.00028 0.00016 -0.00012 -3.10868 D15 -0.02760 -0.00000 0.00057 -0.00042 0.00014 -0.02745 D16 3.12246 0.00000 0.00013 -0.00004 0.00008 3.12255 D17 3.12781 -0.00000 0.00037 -0.00025 0.00012 3.12793 D18 -0.00532 0.00000 -0.00007 0.00013 0.00006 -0.00526 D19 0.04297 0.00000 -0.00042 0.00022 -0.00019 0.04278 D20 3.13657 0.00000 -0.00018 0.00014 -0.00004 3.13653 D21 -3.10690 -0.00000 0.00002 -0.00015 -0.00013 -3.10704 D22 -0.01331 -0.00000 0.00025 -0.00024 0.00001 -0.01329 D23 -0.02711 0.00000 0.00002 0.00009 0.00011 -0.02700 D24 3.07554 -0.00000 0.00062 -0.00037 0.00025 3.07580 D25 -3.11785 0.00000 -0.00023 0.00019 -0.00004 -3.11789 D26 -0.01519 -0.00000 0.00037 -0.00027 0.00010 -0.01509 D27 2.52162 0.00001 0.00163 -0.00026 0.00136 2.52298 D28 -0.67072 0.00001 0.00189 -0.00037 0.00152 -0.66920 D29 -0.00464 -0.00000 0.00025 -0.00023 0.00002 -0.00462 D30 3.12453 -0.00000 0.00041 -0.00034 0.00007 3.12459 D31 -3.10730 0.00000 -0.00037 0.00024 -0.00013 -3.10743 D32 0.02187 0.00000 -0.00021 0.00013 -0.00008 0.02179 D33 3.09441 -0.00000 -0.00008 0.00008 0.00001 3.09442 D34 -0.06361 -0.00000 -0.00016 0.00020 0.00004 -0.06357 D35 3.12176 0.00000 -0.00000 0.00008 0.00008 3.12184 D36 -0.02072 0.00000 0.00003 0.00006 0.00008 -0.02064 D37 -0.00427 -0.00000 0.00007 -0.00002 0.00005 -0.00423 D38 3.13643 0.00000 0.00010 -0.00005 0.00005 3.13648 D39 3.14108 0.00000 0.00012 -0.00014 -0.00002 3.14105 D40 0.00025 0.00000 0.00020 -0.00019 0.00001 0.00027 D41 0.00034 -0.00000 0.00010 -0.00012 -0.00002 0.00032 D42 -3.14048 0.00000 0.00018 -0.00016 0.00001 -3.14046 D43 3.14084 -0.00000 -0.00025 0.00019 -0.00006 3.14078 D44 0.00023 -0.00000 -0.00007 0.00004 -0.00003 0.00020 D45 -0.00163 -0.00000 -0.00022 0.00016 -0.00006 -0.00169 D46 3.14095 -0.00000 -0.00004 0.00001 -0.00003 3.14092 D47 0.00093 0.00000 0.00010 -0.00001 0.00009 0.00102 D48 -3.14110 -0.00000 0.00019 -0.00004 0.00016 -3.14095 D49 -3.14143 -0.00000 0.00002 0.00003 0.00006 -3.14137 D50 -0.00027 -0.00000 0.00011 0.00001 0.00012 -0.00015 D51 -3.14066 0.00001 0.00121 -0.00072 0.00049 -3.14017 D52 0.00170 0.00001 0.00129 -0.00077 0.00052 0.00222 D53 -0.00093 -0.00000 -0.00018 0.00010 -0.00008 -0.00101 D54 3.14109 -0.00000 -0.00009 0.00000 -0.00009 3.14100 D55 3.14116 0.00000 -0.00028 0.00013 -0.00016 3.14100 D56 -0.00001 0.00000 -0.00019 0.00003 -0.00016 -0.00017 D57 -3.13964 -0.00001 0.00115 -0.00011 0.00105 -3.13859 D58 0.00149 -0.00001 0.00125 -0.00013 0.00112 0.00261 D59 -0.00036 -0.00000 0.00007 -0.00006 0.00000 -0.00035 D60 -3.14104 -0.00000 0.00010 -0.00009 0.00001 -3.14102 D61 3.14082 0.00000 -0.00003 0.00004 0.00001 3.14083 D62 0.00014 0.00000 0.00001 0.00001 0.00002 0.00015 D63 0.00166 0.00000 0.00014 -0.00007 0.00007 0.00172 D64 -3.14096 0.00000 -0.00005 0.00008 0.00004 -3.14092 D65 -3.14086 0.00000 0.00010 -0.00004 0.00006 -3.14080 D66 -0.00029 0.00000 -0.00009 0.00012 0.00003 -0.00026 D67 -1.06553 -0.00002 -0.00119 0.00031 -0.00088 -1.06640 D68 1.06807 -0.00002 -0.00128 0.00033 -0.00096 1.06711 D69 -3.14027 -0.00002 -0.00106 0.00021 -0.00085 -3.14112 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004709 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-1.512928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802104 -0.251678 -0.312374 2 6 0 0.393195 -0.163707 1.136303 3 6 0 1.113740 -0.821982 2.135344 4 6 0 0.742646 -0.735328 3.469790 5 6 0 -0.351043 0.045057 3.856767 6 6 0 -1.091150 0.692776 2.858573 7 6 0 -0.721200 0.583423 1.525023 8 1 0 -1.319456 1.081161 0.768661 9 1 0 -1.978977 1.253292 3.125867 10 7 0 -0.681682 0.088272 5.221513 11 6 0 -1.129694 1.166826 5.737121 12 6 0 -1.542553 1.244886 7.140305 13 6 0 -2.003762 2.456598 7.660876 14 6 0 -2.404061 2.546296 9.005831 15 6 0 -2.343852 1.434583 9.827789 16 6 0 -1.881806 0.218863 9.307957 17 6 0 -1.489677 0.125737 7.989167 18 1 0 -1.131540 -0.806908 7.574801 19 1 0 -1.836203 -0.649526 9.953070 20 1 0 -2.649577 1.496562 10.863170 21 8 0 -2.833247 3.798391 9.371547 22 6 0 -3.257670 3.998944 10.713743 23 1 0 -4.113835 3.362484 10.953817 24 1 0 -2.443581 3.800360 11.416296 25 1 0 -3.551150 5.043925 10.783515 26 8 0 -2.071114 3.563655 6.869752 27 1 0 -2.410398 4.291290 7.410389 28 1 0 -1.212985 2.090831 5.158724 29 1 0 1.297969 -1.264009 4.234861 30 1 0 1.974003 -1.424105 1.862740 31 1 0 -0.066250 -0.353215 -0.967335 32 1 0 1.341194 0.647979 -0.626414 33 1 0 1.458755 -1.105224 -0.489187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507850 0.000000 3 C 2.532526 1.396636 0.000000 4 C 3.813426 2.427762 1.387791 0.000000 5 C 4.335843 2.828144 2.420876 1.398180 0.000000 6 C 3.811995 2.429621 2.771117 2.403304 1.401317 7 C 2.528611 1.396848 2.390535 2.768405 2.421546 8 H 2.728756 2.148960 3.377901 3.853309 3.398195 9 H 4.671279 3.404916 3.853932 3.388233 2.155045 10 N 5.739433 4.231761 3.684636 2.403240 1.404892 11 C 6.506949 5.025638 4.686272 3.502090 2.323875 12 C 7.954844 6.463690 6.031373 4.755635 3.693360 13 C 8.875830 7.428422 7.141387 5.941073 4.797735 14 C 10.243881 8.780560 8.421627 7.163698 6.081442 15 C 10.750043 9.251373 8.730449 7.393182 6.446331 16 C 9.998777 8.491049 7.842386 6.471663 5.664708 17 C 8.620342 7.112716 6.476356 5.113655 4.287159 18 H 8.139705 6.647765 5.884658 4.513183 3.893430 19 H 10.606521 9.107229 8.357556 6.977876 6.312928 20 H 11.826379 10.326030 9.783309 8.435080 7.515305 21 O 11.108428 9.691615 9.449296 8.256656 7.117701 22 C 12.494991 11.062723 10.767519 9.533662 8.432071 23 H 12.812326 11.363579 11.072613 9.817746 8.690918 24 H 12.826347 11.377143 10.961598 9.688729 8.696407 25 H 13.042737 11.651009 11.443816 10.262896 9.121909 26 O 8.625258 7.269009 7.196647 6.161026 4.941382 27 H 9.518392 8.189706 8.148079 7.122983 5.907594 28 H 6.283379 4.882891 4.799891 3.829382 2.573563 29 H 4.684874 3.410329 2.153439 1.083153 2.139123 30 H 2.734786 2.148317 1.084859 2.138519 3.397119 31 H 1.092393 2.161550 3.352423 4.526412 4.848885 32 H 1.094815 2.159793 3.136850 4.364708 4.829709 33 H 1.091327 2.159650 2.662222 4.040190 4.846218 6 7 8 9 10 6 C 0.000000 7 C 1.388228 0.000000 8 H 2.137919 1.085235 0.000000 9 H 1.083449 2.143229 2.453776 0.000000 10 N 2.473171 3.729716 4.606569 2.726166 0.000000 11 C 2.917575 4.271884 4.972820 2.747254 1.276653 12 C 4.340716 5.713453 6.377650 4.038099 2.400128 13 C 5.196734 6.542358 7.061355 4.692000 3.647925 14 C 6.553476 7.915010 8.436465 6.035439 4.830065 15 C 7.119657 8.502553 9.123711 6.714295 5.078695 16 C 6.514928 7.877435 8.601126 6.268789 4.261030 17 C 5.177195 6.525733 7.285432 5.016222 2.883430 18 H 4.949090 6.221030 7.065667 4.975498 2.557671 19 H 7.258703 8.590424 9.360324 7.088851 4.925941 20 H 8.194409 9.578803 10.190235 7.770119 6.138744 21 O 7.422842 8.738691 9.147926 6.798223 5.967998 22 C 8.793648 10.125811 10.543945 8.170038 7.217593 23 H 9.044166 10.398813 10.805109 8.383502 7.440393 24 H 9.204389 10.542892 11.046711 8.685311 7.433654 25 H 9.369569 10.659474 10.999148 8.687935 7.982995 26 O 5.029099 6.266593 6.629561 4.400334 4.089682 27 H 5.950525 7.158156 7.457052 5.269979 5.044303 28 H 2.694457 3.964583 4.505932 2.328245 2.072792 29 H 3.380985 3.851398 4.936119 4.278440 2.592521 30 H 3.855909 3.377624 4.280215 4.938623 4.541069 31 H 4.096595 2.741915 2.577138 4.795174 6.235023 32 H 4.250110 2.980992 3.035282 5.046737 6.213175 33 H 4.576277 3.414787 3.752455 5.518081 6.214338 11 12 13 14 15 11 C 0.000000 12 C 1.464743 0.000000 13 C 2.475549 1.397124 0.000000 14 C 3.769803 2.432293 1.406125 0.000000 15 C 4.275447 2.810808 2.419853 1.383888 0.000000 16 C 3.770302 2.422092 2.781224 2.404365 1.400603 17 C 2.507024 1.405653 2.409351 2.780074 2.413136 18 H 2.696794 2.137189 3.379149 3.861493 3.401461 19 H 4.644623 3.403921 3.863966 3.381272 2.148701 20 H 5.356786 3.892116 3.404913 2.147540 1.081352 21 O 4.799613 3.628322 2.326983 1.373205 2.456675 22 C 6.108678 4.826585 3.642953 2.399124 2.862852 23 H 6.398432 5.063456 4.014536 2.717377 2.849137 24 H 6.396470 5.062252 4.012769 2.717459 2.851350 25 H 6.808924 5.633839 4.340455 3.273244 3.924071 26 O 2.813168 2.393588 1.362347 2.389290 3.654766 27 H 3.768595 3.179100 1.895835 2.364420 3.742864 28 H 1.093282 2.179656 2.649505 4.052942 4.848679 29 H 3.749572 4.775429 6.040027 7.140420 7.199035 30 H 5.599704 6.880579 8.031243 9.271207 9.500420 31 H 6.956376 8.394476 9.278741 10.645965 11.176690 32 H 6.846098 8.306275 9.118060 10.507649 11.112546 33 H 7.115419 8.528776 9.544587 10.881650 11.284965 16 17 18 19 20 16 C 0.000000 17 C 1.379001 0.000000 18 H 2.149170 1.081567 0.000000 19 H 1.082752 2.139633 2.485454 0.000000 20 H 2.154222 3.388867 4.292293 2.468917 0.000000 21 O 3.704363 4.147837 5.228086 4.595241 2.749017 22 C 4.261249 5.054784 6.121241 4.920108 2.579539 23 H 4.192036 5.113892 6.139679 4.720734 2.373592 24 H 4.193781 5.114489 6.140476 4.723497 2.378207 25 H 5.314622 6.020518 7.098070 6.003838 3.661007 26 O 4.143466 3.662027 4.525672 5.226177 4.533749 27 H 4.523808 4.305177 5.258719 5.586286 4.448529 28 H 4.600839 3.456814 3.773718 5.557311 5.912500 29 H 6.168158 4.878235 4.155316 6.549698 8.193799 30 H 8.543879 7.206400 6.530925 8.976140 10.531644 31 H 10.450127 9.081546 8.620254 11.066878 12.249739 32 H 10.452923 9.083766 8.688558 11.122268 12.192493 33 H 10.435353 9.060409 8.475053 10.959250 12.350048 21 22 23 24 25 21 O 0.000000 22 C 1.421916 0.000000 23 H 2.081706 1.093497 0.000000 24 H 2.081548 1.093507 1.787560 0.000000 25 H 2.015042 1.087651 1.781253 1.781453 0.000000 26 O 2.625819 4.046437 4.570860 4.567912 4.438384 27 H 2.065888 3.422789 4.039834 4.036014 3.639472 28 H 4.825856 6.219314 6.604176 6.602580 6.769495 29 H 8.311461 9.509386 9.789608 9.550918 10.304798 30 H 10.332779 11.624118 11.942399 11.750767 12.326515 31 H 11.479747 12.867557 13.126433 13.276227 13.392391 32 H 11.283186 12.687697 13.085397 13.011106 13.169885 33 H 11.819510 13.183430 13.489126 13.454869 13.783505 26 27 28 29 30 26 O 0.000000 27 H 0.967912 0.000000 28 H 2.415205 3.368355 0.000000 29 H 6.449784 7.395763 4.291079 0.000000 30 H 8.143150 9.092036 5.777126 2.471763 0.000000 31 H 8.987841 9.861679 6.694547 5.454676 3.649489 32 H 8.737135 9.588449 6.486407 5.223941 3.299980 33 H 9.402787 10.319690 7.017967 4.729450 2.428730 31 32 33 31 H 0.000000 32 H 1.760544 0.000000 33 H 1.766291 1.762490 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.531868 -0.749709 -0.079679 2 6 0 5.083586 -0.334485 -0.019009 3 6 0 4.644465 0.855734 -0.603084 4 6 0 3.310375 1.234942 -0.554402 5 6 0 2.357436 0.414358 0.056706 6 6 0 2.792859 -0.771929 0.662362 7 6 0 4.133144 -1.131499 0.623339 8 1 0 4.448629 -2.046965 1.113365 9 1 0 2.084563 -1.394703 1.195590 10 7 0 1.023698 0.855181 0.079988 11 6 0 0.070044 0.013758 -0.031340 12 6 0 -1.335906 0.417362 0.045346 13 6 0 -2.341459 -0.540618 -0.106616 14 6 0 -3.695379 -0.167892 -0.034752 15 6 0 -4.045162 1.152709 0.186172 16 6 0 -3.038693 2.114694 0.338792 17 6 0 -1.709558 1.753576 0.270677 18 1 0 -0.922413 2.486083 0.387390 19 1 0 -3.315100 3.147130 0.512073 20 1 0 -5.084357 1.446436 0.242039 21 8 0 -4.566074 -1.216524 -0.201948 22 6 0 -5.961357 -0.947433 -0.150754 23 1 0 -6.246902 -0.539772 0.822904 24 1 0 -6.255813 -0.251615 -0.941255 25 1 0 -6.457848 -1.902923 -0.304120 26 8 0 -2.019876 -1.846307 -0.325127 27 1 0 -2.846527 -2.343691 -0.403303 28 1 0 0.256886 -1.049383 -0.204794 29 1 0 2.983212 2.168618 -0.995350 30 1 0 5.361998 1.504393 -1.094315 31 1 0 6.863738 -1.181961 0.867075 32 1 0 6.694485 -1.505125 -0.855259 33 1 0 7.179582 0.098450 -0.307903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4450587 0.1478895 0.1365124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7505931914 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.52D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000111 0.000003 0.000006 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) = -786.046687650 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0041 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 -0.000010175 -0.000007266 0.000020682 2 6 -0.000004801 0.000001459 -0.000023194 3 6 -0.000003479 0.000027953 0.000033510 4 6 0.000017310 -0.000036006 -0.000049814 5 6 -0.000052106 0.000024721 0.000245432 6 6 -0.000000849 0.000032577 -0.000142664 7 6 -0.000020366 -0.000003968 0.000046375 8 1 -0.000004896 -0.000003307 -0.000006702 9 1 -0.000007392 -0.000012145 0.000011841 10 7 0.000069861 -0.000052365 -0.000149628 11 6 0.000013632 0.000041790 -0.000079808 12 6 -0.000032544 -0.000006433 0.000102899 13 6 -0.000007268 0.000035454 -0.000012530 14 6 0.000029133 -0.000069143 -0.000016416 15 6 0.000007251 0.000003560 -0.000011947 16 6 -0.000001462 0.000019009 -0.000012284 17 6 -0.000002749 0.000013128 0.000011435 18 1 0.000002316 -0.000005700 -0.000007413 19 1 0.000000894 -0.000006145 0.000004458 20 1 -0.000003378 -0.000001426 0.000004057 21 8 -0.000020304 0.000047679 -0.000031910 22 6 -0.000010021 -0.000006612 0.000059750 23 1 -0.000004689 -0.000001001 -0.000011501 24 1 -0.000005432 0.000001685 0.000002029 25 1 0.000014425 0.000010169 0.000001115 26 8 0.000003869 -0.000034215 -0.000011388 27 1 -0.000000794 -0.000003437 0.000018601 28 1 0.000006488 -0.000009271 0.000007623 29 1 0.000003755 -0.000001890 0.000005275 30 1 0.000008100 -0.000002982 -0.000001021 31 1 -0.000003228 0.000017144 -0.000001120 32 1 0.000020833 0.000000034 -0.000000500 33 1 -0.000001934 -0.000013049 -0.000005242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245432 RMS 0.000040769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144526 RMS 0.000019882 Search for a local minimum. Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.73D-07 DEPred=-1.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.60D-03 DXMaxT set to 1.57D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00454 0.00762 0.01791 0.01918 Eigenvalues --- 0.02114 0.02637 0.02649 0.02698 0.02767 Eigenvalues --- 0.02775 0.02800 0.02824 0.02833 0.02835 Eigenvalues --- 0.02840 0.02847 0.02852 0.02860 0.02866 Eigenvalues --- 0.02874 0.02888 0.02894 0.03092 0.03370 Eigenvalues --- 0.04765 0.07055 0.07117 0.10261 0.10650 Eigenvalues --- 0.15726 0.15817 0.15875 0.15968 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16023 0.16086 0.16143 0.16468 0.16607 Eigenvalues --- 0.20831 0.21976 0.22061 0.22338 0.23156 Eigenvalues --- 0.23523 0.24547 0.24932 0.24964 0.25036 Eigenvalues --- 0.25359 0.26097 0.26742 0.31049 0.31307 Eigenvalues --- 0.31960 0.32083 0.32134 0.32173 0.32367 Eigenvalues --- 0.32660 0.33050 0.33202 0.33231 0.33248 Eigenvalues --- 0.33276 0.33295 0.33537 0.33963 0.41492 Eigenvalues --- 0.44144 0.49658 0.50078 0.50297 0.50824 Eigenvalues --- 0.52172 0.52570 0.53038 0.53346 0.55279 Eigenvalues --- 0.56036 0.56288 0.56546 0.56639 0.57177 Eigenvalues --- 0.58559 0.64057 0.81443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.41709951D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.90858 -1.82502 -0.08356 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160751 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84942 -0.00001 0.00003 -0.00004 -0.00001 2.84941 R2 2.06432 0.00000 -0.00006 0.00002 -0.00004 2.06429 R3 2.06890 0.00001 -0.00001 0.00003 0.00002 2.06892 R4 2.06231 0.00001 -0.00001 0.00003 0.00002 2.06233 R5 2.63926 0.00000 0.00010 -0.00003 0.00008 2.63934 R6 2.63966 0.00001 -0.00008 0.00003 -0.00005 2.63961 R7 2.62255 -0.00003 -0.00003 -0.00003 -0.00006 2.62249 R8 2.05009 0.00001 -0.00002 0.00003 0.00000 2.05009 R9 2.64218 0.00003 0.00008 0.00003 0.00011 2.64229 R10 2.04686 0.00001 -0.00002 0.00003 0.00000 2.04687 R11 2.64811 0.00009 -0.00020 0.00023 0.00003 2.64813 R12 2.65486 -0.00014 0.00033 -0.00040 -0.00008 2.65479 R13 2.62337 -0.00004 0.00018 -0.00011 0.00008 2.62345 R14 2.04742 0.00000 -0.00002 0.00001 -0.00001 2.04741 R15 2.05080 0.00001 -0.00003 0.00003 -0.00000 2.05079 R16 2.41253 0.00004 0.00004 0.00001 0.00005 2.41257 R17 2.76796 0.00009 -0.00052 0.00030 -0.00022 2.76775 R18 2.06600 -0.00001 0.00003 -0.00003 -0.00000 2.06600 R19 2.64018 -0.00001 0.00019 -0.00005 0.00014 2.64032 R20 2.65630 -0.00001 0.00006 -0.00002 0.00004 2.65634 R21 2.65719 -0.00000 -0.00012 0.00002 -0.00010 2.65709 R22 2.57446 -0.00003 0.00006 -0.00006 -0.00000 2.57446 R23 2.61517 -0.00001 0.00014 -0.00005 0.00009 2.61526 R24 2.59498 0.00006 -0.00007 0.00011 0.00004 2.59502 R25 2.64676 -0.00001 -0.00006 0.00001 -0.00006 2.64670 R26 2.04346 0.00000 -0.00001 0.00002 0.00001 2.04347 R27 2.60593 -0.00001 0.00007 -0.00003 0.00004 2.60597 R28 2.04610 0.00001 -0.00003 0.00003 0.00000 2.04611 R29 2.04386 0.00001 -0.00002 0.00003 0.00001 2.04387 R30 2.68703 0.00005 -0.00008 0.00011 0.00003 2.68706 R31 2.06641 0.00000 0.00002 0.00001 0.00003 2.06643 R32 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R33 2.05536 0.00001 -0.00001 0.00001 0.00000 2.05537 R34 1.82909 0.00001 -0.00002 0.00002 0.00001 1.82910 A1 1.94539 -0.00000 -0.00002 0.00000 -0.00001 1.94537 A2 1.94033 0.00000 -0.00002 0.00002 0.00000 1.94033 A3 1.94385 0.00000 -0.00000 0.00001 0.00000 1.94385 A4 1.87110 -0.00000 0.00006 -0.00002 0.00004 1.87115 A5 1.88437 0.00000 0.00003 0.00001 0.00005 1.88442 A6 1.87543 -0.00000 -0.00005 -0.00003 -0.00008 1.87536 A7 2.11746 -0.00002 -0.00007 -0.00002 -0.00009 2.11738 A8 2.11171 0.00001 0.00007 0.00004 0.00010 2.11181 A9 2.05401 0.00000 0.00000 -0.00002 -0.00002 2.05399 A10 2.11816 0.00001 -0.00005 0.00007 0.00002 2.11819 A11 2.08399 -0.00001 0.00002 -0.00002 0.00000 2.08399 A12 2.08096 -0.00001 0.00003 -0.00006 -0.00003 2.08093 A13 2.10615 0.00001 0.00003 0.00001 0.00003 2.10619 A14 2.10786 -0.00000 0.00004 -0.00004 0.00000 2.10787 A15 2.06914 -0.00000 -0.00007 0.00003 -0.00004 2.06910 A16 2.06459 -0.00003 0.00005 -0.00013 -0.00008 2.06451 A17 2.06023 -0.00002 -0.00014 0.00006 -0.00009 2.06015 A18 2.15730 0.00006 0.00011 0.00006 0.00016 2.15746 A19 2.10263 0.00001 -0.00004 0.00008 0.00004 2.10267 A20 2.08999 -0.00002 0.00026 -0.00023 0.00003 2.09003 A21 2.08992 0.00001 -0.00021 0.00013 -0.00008 2.08984 A22 2.12006 -0.00000 0.00002 -0.00002 0.00000 2.12006 A23 2.08422 -0.00000 0.00005 -0.00002 0.00003 2.08425 A24 2.07884 0.00000 -0.00007 0.00005 -0.00003 2.07881 A25 2.09545 0.00001 0.00022 -0.00003 0.00019 2.09564 A26 2.13039 -0.00000 0.00005 -0.00001 0.00003 2.13042 A27 2.12597 0.00000 0.00000 -0.00002 -0.00002 2.12594 A28 2.02673 0.00000 -0.00005 0.00004 -0.00001 2.02671 A29 2.09003 -0.00000 0.00005 -0.00003 0.00002 2.09004 A30 2.12407 -0.00000 0.00011 -0.00003 0.00008 2.12416 A31 2.06909 0.00000 -0.00016 0.00006 -0.00010 2.06899 A32 2.10098 -0.00001 0.00011 -0.00007 0.00004 2.10103 A33 2.09985 -0.00000 -0.00011 0.00005 -0.00007 2.09978 A34 2.08235 0.00001 -0.00000 0.00002 0.00002 2.08237 A35 2.09958 0.00000 -0.00003 0.00004 0.00001 2.09959 A36 1.98436 0.00001 0.00024 -0.00005 0.00019 1.98455 A37 2.19925 -0.00001 -0.00021 0.00001 -0.00020 2.19904 A38 2.08426 0.00000 -0.00000 -0.00001 -0.00001 2.08425 A39 2.10639 0.00000 -0.00014 0.00002 -0.00012 2.10628 A40 2.09254 -0.00000 0.00014 -0.00002 0.00012 2.09266 A41 2.10292 0.00000 0.00000 -0.00001 -0.00001 2.10292 A42 2.08164 -0.00000 0.00007 -0.00001 0.00006 2.08170 A43 2.09862 -0.00000 -0.00007 0.00002 -0.00005 2.09857 A44 2.10954 -0.00000 0.00007 -0.00002 0.00006 2.10960 A45 2.05742 -0.00000 -0.00002 -0.00003 -0.00005 2.05738 A46 2.11622 0.00001 -0.00005 0.00004 -0.00001 2.11621 A47 2.06381 -0.00001 -0.00003 -0.00010 -0.00013 2.06368 A48 1.93783 -0.00001 0.00011 -0.00010 0.00000 1.93784 A49 1.93759 0.00001 -0.00005 0.00005 0.00001 1.93760 A50 1.85105 -0.00001 0.00018 -0.00014 0.00004 1.85110 A51 1.91361 0.00001 -0.00016 0.00009 -0.00007 1.91355 A52 1.91119 0.00001 -0.00020 0.00013 -0.00007 1.91112 A53 1.91149 -0.00001 0.00012 -0.00004 0.00009 1.91158 A54 1.87953 -0.00003 -0.00006 -0.00007 -0.00013 1.87941 D1 2.43556 0.00001 0.00407 0.00086 0.00493 2.44049 D2 -0.70808 0.00002 0.00387 0.00094 0.00481 -0.70327 D3 -1.76113 0.00001 0.00412 0.00085 0.00497 -1.75615 D4 1.37841 0.00002 0.00392 0.00093 0.00486 1.38327 D5 0.32982 0.00001 0.00404 0.00084 0.00488 0.33470 D6 -2.81383 0.00001 0.00384 0.00092 0.00476 -2.80907 D7 3.13504 0.00000 -0.00021 0.00015 -0.00006 3.13498 D8 -0.02036 0.00000 -0.00017 0.00009 -0.00007 -0.02043 D9 -0.00456 0.00000 -0.00002 0.00008 0.00005 -0.00451 D10 3.12322 -0.00000 0.00003 0.00002 0.00004 3.12327 D11 -3.11911 0.00000 0.00004 0.00001 0.00004 -3.11906 D12 0.03490 0.00000 -0.00006 0.00010 0.00004 0.03494 D13 0.02050 0.00000 -0.00015 0.00008 -0.00007 0.02043 D14 -3.10868 0.00001 -0.00026 0.00018 -0.00008 -3.10875 D15 -0.02745 -0.00001 0.00031 -0.00026 0.00005 -0.02741 D16 3.12255 -0.00000 0.00018 -0.00007 0.00011 3.12265 D17 3.12793 -0.00000 0.00026 -0.00021 0.00006 3.12798 D18 -0.00526 0.00000 0.00013 -0.00001 0.00012 -0.00514 D19 0.04278 0.00001 -0.00042 0.00028 -0.00013 0.04265 D20 3.13653 0.00000 -0.00010 -0.00002 -0.00012 3.13640 D21 -3.10704 0.00000 -0.00028 0.00009 -0.00019 -3.10723 D22 -0.01329 -0.00000 0.00004 -0.00021 -0.00018 -0.01347 D23 -0.02700 -0.00000 0.00024 -0.00013 0.00012 -0.02689 D24 3.07580 -0.00001 0.00056 -0.00039 0.00017 3.07597 D25 -3.11789 0.00000 -0.00009 0.00020 0.00011 -3.11778 D26 -0.01509 -0.00000 0.00023 -0.00007 0.00016 -0.01492 D27 2.52298 -0.00000 0.00283 -0.00203 0.00080 2.52379 D28 -0.66920 -0.00001 0.00317 -0.00236 0.00081 -0.66839 D29 -0.00462 -0.00000 0.00004 -0.00005 -0.00001 -0.00464 D30 3.12459 -0.00000 0.00014 -0.00015 -0.00001 3.12459 D31 -3.10743 0.00001 -0.00029 0.00022 -0.00007 -3.10749 D32 0.02179 0.00000 -0.00018 0.00012 -0.00006 0.02173 D33 3.09442 -0.00001 0.00002 -0.00005 -0.00003 3.09440 D34 -0.06357 -0.00001 0.00007 -0.00006 0.00001 -0.06356 D35 3.12184 0.00000 0.00015 -0.00006 0.00009 3.12193 D36 -0.02064 0.00000 0.00016 -0.00003 0.00013 -0.02051 D37 -0.00423 0.00000 0.00010 -0.00004 0.00006 -0.00417 D38 3.13648 0.00000 0.00011 -0.00001 0.00010 3.13657 D39 3.14105 0.00000 -0.00004 0.00002 -0.00001 3.14104 D40 0.00027 0.00000 0.00004 0.00002 0.00005 0.00032 D41 0.00032 0.00000 -0.00004 -0.00001 -0.00005 0.00027 D42 -3.14046 0.00000 0.00003 -0.00001 0.00002 -3.14045 D43 3.14078 -0.00000 -0.00013 0.00003 -0.00010 3.14068 D44 0.00020 -0.00000 -0.00007 -0.00000 -0.00007 0.00013 D45 -0.00169 0.00000 -0.00012 0.00006 -0.00006 -0.00175 D46 3.14092 -0.00000 -0.00006 0.00003 -0.00003 3.14088 D47 0.00102 -0.00000 0.00020 -0.00006 0.00014 0.00116 D48 -3.14095 -0.00000 0.00035 -0.00016 0.00019 -3.14076 D49 -3.14137 -0.00000 0.00012 -0.00005 0.00007 -3.14130 D50 -0.00015 -0.00000 0.00028 -0.00016 0.00012 -0.00003 D51 -3.14017 0.00000 0.00110 -0.00016 0.00093 -3.13924 D52 0.00222 0.00000 0.00117 -0.00017 0.00100 0.00322 D53 -0.00101 0.00000 -0.00018 0.00007 -0.00011 -0.00112 D54 3.14100 0.00000 -0.00018 0.00003 -0.00015 3.14086 D55 3.14100 0.00000 -0.00035 0.00019 -0.00016 3.14084 D56 -0.00017 0.00000 -0.00035 0.00015 -0.00020 -0.00037 D57 -3.13859 -0.00001 0.00248 -0.00167 0.00081 -3.13778 D58 0.00261 -0.00001 0.00264 -0.00178 0.00086 0.00347 D59 -0.00035 -0.00000 0.00001 -0.00002 -0.00001 -0.00036 D60 -3.14102 -0.00000 0.00003 -0.00005 -0.00002 -3.14104 D61 3.14083 0.00000 0.00001 0.00002 0.00003 3.14086 D62 0.00015 -0.00000 0.00003 -0.00002 0.00002 0.00017 D63 0.00172 -0.00000 0.00014 -0.00005 0.00009 0.00182 D64 -3.14092 -0.00000 0.00008 -0.00001 0.00006 -3.14085 D65 -3.14080 -0.00000 0.00012 -0.00001 0.00011 -3.14069 D66 -0.00026 0.00000 0.00006 0.00002 0.00008 -0.00018 D67 -1.06640 -0.00002 -0.00201 -0.00039 -0.00240 -1.06880 D68 1.06711 -0.00001 -0.00217 -0.00031 -0.00247 1.06464 D69 -3.14112 -0.00002 -0.00194 -0.00041 -0.00234 3.13972 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008866 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-2.701311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802136 -0.252362 -0.312494 2 6 0 0.393175 -0.163952 1.136134 3 6 0 1.113575 -0.822268 2.135308 4 6 0 0.742600 -0.735244 3.469731 5 6 0 -0.350895 0.045531 3.856682 6 6 0 -1.090767 0.693357 2.858361 7 6 0 -0.720906 0.583642 1.524774 8 1 0 -1.319025 1.081492 0.768381 9 1 0 -1.978349 1.254315 3.125526 10 7 0 -0.681388 0.088889 5.221418 11 6 0 -1.129900 1.167248 5.737059 12 6 0 -1.542571 1.245188 7.140185 13 6 0 -2.004464 2.456724 7.660755 14 6 0 -2.404632 2.546336 9.005699 15 6 0 -2.343510 1.434769 9.827865 16 6 0 -1.880788 0.219293 9.308143 17 6 0 -1.488893 0.126211 7.989259 18 1 0 -1.130289 -0.806285 7.574956 19 1 0 -1.834431 -0.648989 9.953349 20 1 0 -2.649044 1.496857 10.863299 21 8 0 -2.834781 3.798096 9.371510 22 6 0 -3.258137 3.998361 10.714102 23 1 0 -4.114922 3.362775 10.954339 24 1 0 -2.443877 3.798315 11.416041 25 1 0 -3.550390 5.043633 10.784706 26 8 0 -2.072634 3.563613 6.869466 27 1 0 -2.411471 4.291264 7.410369 28 1 0 -1.213785 2.091166 5.158610 29 1 0 1.297862 -1.263874 4.234885 30 1 0 1.973634 -1.424728 1.862791 31 1 0 -0.066484 -0.348809 -0.967840 32 1 0 1.345885 0.644915 -0.625339 33 1 0 1.454606 -1.108972 -0.490029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507842 0.000000 3 C 2.532494 1.396676 0.000000 4 C 3.813390 2.427786 1.387760 0.000000 5 C 4.335925 2.828233 2.420924 1.398239 0.000000 6 C 3.812058 2.429636 2.771110 2.403312 1.401332 7 C 2.528658 1.396824 2.390535 2.768424 2.421624 8 H 2.728879 2.148954 3.377919 3.853326 3.398249 9 H 4.671312 3.404893 3.853924 3.388273 2.155077 10 N 5.739466 4.231803 3.684585 2.403195 1.404852 11 C 6.507315 5.025969 4.686572 3.502358 2.323987 12 C 7.955044 6.463855 6.031441 4.755666 3.693327 13 C 8.876308 7.428815 7.141745 5.941356 4.797824 14 C 10.244256 8.780857 8.421849 7.163853 6.081467 15 C 10.750273 9.251570 8.730468 7.393166 6.446357 16 C 9.998859 8.491143 7.842233 6.471504 5.664733 17 C 8.620397 7.112785 6.476203 5.113493 4.287161 18 H 8.139592 6.647703 5.884296 4.512830 3.893405 19 H 10.606429 9.107182 8.357184 6.977524 6.312891 20 H 11.826612 10.326235 9.783326 8.435069 7.515352 21 O 11.109154 9.692211 9.449862 8.257108 7.117919 22 C 12.495610 11.063200 10.767824 9.533826 8.432149 23 H 12.813594 11.364765 11.073711 9.818791 8.691878 24 H 12.825877 11.376507 10.960714 9.687654 8.695279 25 H 13.043768 11.651849 11.444363 10.263238 9.122243 26 O 8.625921 7.269529 7.197231 6.161487 4.941473 27 H 9.519161 8.190301 8.148646 7.123383 5.907700 28 H 6.284031 4.883461 4.800527 3.829929 2.573756 29 H 4.684822 3.410358 2.153415 1.083155 2.139154 30 H 2.734724 2.148356 1.084862 2.138478 3.397160 31 H 1.092374 2.161519 3.353540 4.527248 4.848959 32 H 1.094825 2.159794 3.134928 4.363300 4.829786 33 H 1.091338 2.159654 2.662874 4.040584 4.846298 6 7 8 9 10 6 C 0.000000 7 C 1.388269 0.000000 8 H 2.137936 1.085233 0.000000 9 H 1.083445 2.143216 2.453714 0.000000 10 N 2.473258 3.729814 4.606667 2.726369 0.000000 11 C 2.917705 4.272144 4.973016 2.747281 1.276678 12 C 4.340813 5.713634 6.377825 4.038251 2.400069 13 C 5.196853 6.542646 7.061580 4.691989 3.647950 14 C 6.553589 7.915260 8.436689 6.035517 4.830052 15 C 7.119904 8.502857 9.124069 6.714704 5.078720 16 C 6.515255 7.877748 8.601541 6.269413 4.261090 17 C 5.177478 6.525996 7.285774 5.016780 2.883471 18 H 4.949419 6.221269 7.066030 4.976213 2.557731 19 H 7.259048 8.590704 9.360761 7.089601 4.925967 20 H 8.194685 9.579130 10.190626 7.770572 6.138800 21 O 7.423079 8.739133 9.148295 6.798280 5.968131 22 C 8.793930 10.126282 10.544461 8.170320 7.217561 23 H 9.045228 10.399982 10.806250 8.384560 7.441362 24 H 9.203562 10.542292 11.046225 8.684543 7.432333 25 H 9.370250 10.660386 11.000197 8.688686 7.983160 26 O 5.029055 6.266828 6.629638 4.399867 4.089662 27 H 5.950627 7.158541 7.457351 5.269775 5.044269 28 H 2.694466 3.964886 4.506066 2.327726 2.072801 29 H 3.380994 3.851420 4.936141 4.278494 2.592421 30 H 3.855905 3.377625 4.280242 4.938618 4.540986 31 H 4.095739 2.740594 2.574700 4.793838 6.235109 32 H 4.251563 2.983013 3.038882 5.048851 6.213177 33 H 4.575919 3.414268 3.751634 5.517477 6.214336 11 12 13 14 15 11 C 0.000000 12 C 1.464628 0.000000 13 C 2.475524 1.397196 0.000000 14 C 3.769726 2.432340 1.406073 0.000000 15 C 4.275407 2.810884 2.419858 1.383935 0.000000 16 C 3.770291 2.422167 2.781238 2.404374 1.400573 17 C 2.506998 1.405673 2.409361 2.780059 2.413123 18 H 2.696793 2.137181 3.379167 3.861482 3.401445 19 H 4.644586 3.403965 3.863982 3.381312 2.148709 20 H 5.356751 3.892197 3.404867 2.147515 1.081356 21 O 4.799710 3.628493 2.327099 1.373226 2.456608 22 C 6.108646 4.826594 3.642975 2.399060 2.862510 23 H 6.399274 5.064478 4.015303 2.718246 2.850273 24 H 6.395302 5.061003 4.011873 2.716384 2.849338 25 H 6.809102 5.634009 4.340629 3.273243 3.923774 26 O 2.813123 2.393606 1.362346 2.389260 3.654788 27 H 3.768537 3.179082 1.895754 2.364296 3.742789 28 H 1.093281 2.179545 2.649440 4.052824 4.848615 29 H 3.749787 4.775377 6.040264 7.140506 7.198867 30 H 5.600019 6.880628 8.031645 9.271446 9.500361 31 H 6.955929 8.394029 9.277900 10.645199 11.176459 32 H 6.847076 8.307038 9.119586 10.508981 11.113279 33 H 7.116001 8.529086 9.545399 10.882272 11.285178 16 17 18 19 20 16 C 0.000000 17 C 1.379021 0.000000 18 H 2.149185 1.081570 0.000000 19 H 1.082752 2.139621 2.485420 0.000000 20 H 2.154274 3.388911 4.292351 2.469060 0.000000 21 O 3.704315 4.147863 5.228119 4.595193 2.748752 22 C 4.260888 5.054555 6.120996 4.919709 2.578910 23 H 4.193185 5.114984 6.140792 4.721956 2.374603 24 H 4.191623 5.112648 6.138549 4.721165 2.375779 25 H 5.314326 6.020409 7.097952 6.003466 3.660358 26 O 4.143480 3.662024 4.525675 5.226192 4.533700 27 H 4.523728 4.305104 5.258661 5.586216 4.448356 28 H 4.600806 3.456776 3.773713 5.557262 5.912414 29 H 6.167783 4.877876 4.154681 6.549059 8.193630 30 H 8.543573 7.206118 6.530363 8.975537 10.531570 31 H 10.450371 9.081768 8.620923 11.067434 12.249569 32 H 10.453069 9.083850 8.688052 11.121926 12.193198 33 H 10.435196 9.060254 8.474508 10.958718 12.350237 21 22 23 24 25 21 O 0.000000 22 C 1.421932 0.000000 23 H 2.081733 1.093510 0.000000 24 H 2.081565 1.093506 1.787528 0.000000 25 H 2.015088 1.087654 1.781222 1.781508 0.000000 26 O 2.626038 4.046684 4.571374 4.567740 4.438843 27 H 2.066030 3.423052 4.040242 4.036020 3.639965 28 H 4.825947 6.219345 6.604851 6.601736 6.769766 29 H 8.311871 9.509390 9.790566 9.549627 10.304870 30 H 10.333422 11.624415 11.943490 11.749859 12.327007 31 H 11.478782 12.866713 13.126463 13.274454 13.391727 32 H 11.285279 12.689584 13.088014 13.011574 13.172371 33 H 11.820665 13.184360 13.490357 13.454893 13.784926 26 27 28 29 30 26 O 0.000000 27 H 0.967916 0.000000 28 H 2.415109 3.368279 0.000000 29 H 6.450263 7.396108 4.291612 0.000000 30 H 8.143871 9.092708 5.777852 2.471714 0.000000 31 H 8.986381 9.860204 6.693517 5.455925 3.651321 32 H 8.739404 9.590944 6.488268 5.221835 3.296708 33 H 9.404076 10.321114 7.019140 4.730050 2.429990 31 32 33 31 H 0.000000 32 H 1.760563 0.000000 33 H 1.766314 1.762456 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532219 -0.749098 -0.079643 2 6 0 5.083826 -0.334298 -0.018927 3 6 0 4.644593 0.856281 -0.602281 4 6 0 3.310446 1.235188 -0.553700 5 6 0 2.357430 0.414007 0.056623 6 6 0 2.792965 -0.772680 0.661450 7 6 0 4.133368 -1.131978 0.622520 8 1 0 4.448858 -2.047774 1.111922 9 1 0 2.084691 -1.396087 1.193957 10 7 0 1.023708 0.854751 0.079895 11 6 0 0.069916 0.013440 -0.031388 12 6 0 -1.335879 0.417157 0.045340 13 6 0 -2.341603 -0.540772 -0.106474 14 6 0 -3.695441 -0.167957 -0.034553 15 6 0 -4.045148 1.152755 0.186125 16 6 0 -3.038628 2.114673 0.338559 17 6 0 -1.709504 1.753427 0.270520 18 1 0 -0.922303 2.485891 0.387154 19 1 0 -3.314899 3.147182 0.511625 20 1 0 -5.084362 1.446449 0.241878 21 8 0 -4.566434 -1.216432 -0.201347 22 6 0 -5.961626 -0.946631 -0.150995 23 1 0 -6.247834 -0.540334 0.823054 24 1 0 -6.254966 -0.249346 -0.940616 25 1 0 -6.458559 -1.901589 -0.306253 26 8 0 -2.020097 -1.846508 -0.324817 27 1 0 -2.846848 -2.343614 -0.403743 28 1 0 0.256631 -1.049728 -0.204807 29 1 0 2.983203 2.169070 -0.994157 30 1 0 5.362120 1.505453 -1.092846 31 1 0 6.862649 -1.186474 0.865238 32 1 0 6.696084 -1.500240 -0.859114 33 1 0 7.180228 0.100327 -0.302303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4453257 0.1478807 0.1365021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7399553408 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.52D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000122 0.000001 0.000005 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) = -786.046688066 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0041 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 -0.000008330 -0.000005830 0.000020709 2 6 0.000001143 -0.000007439 -0.000008546 3 6 -0.000004867 0.000031533 0.000022286 4 6 0.000000737 -0.000017118 -0.000037602 5 6 -0.000033620 0.000028921 0.000201648 6 6 0.000008501 0.000027546 -0.000136008 7 6 -0.000023163 -0.000002212 0.000067270 8 1 -0.000004434 -0.000006331 -0.000007645 9 1 -0.000012981 -0.000016063 0.000014779 10 7 0.000055813 -0.000048840 -0.000120482 11 6 0.000035385 0.000029616 -0.000156534 12 6 -0.000066556 0.000015478 0.000209747 13 6 0.000010541 0.000004165 -0.000062724 14 6 0.000006116 -0.000101333 0.000044572 15 6 0.000006756 0.000032566 -0.000032717 16 6 0.000008242 0.000009344 -0.000026069 17 6 0.000000095 0.000017759 -0.000004796 18 1 0.000002811 -0.000005176 -0.000003878 19 1 -0.000002300 -0.000004476 0.000006451 20 1 -0.000006231 -0.000018826 -0.000003298 21 8 0.000005809 0.000045653 -0.000037827 22 6 -0.000019074 -0.000004228 0.000058287 23 1 0.000003247 -0.000008669 -0.000017553 24 1 -0.000006010 0.000022169 0.000000238 25 1 0.000019247 0.000009004 -0.000002847 26 8 0.000003514 -0.000019466 0.000010817 27 1 -0.000010416 0.000004551 0.000002309 28 1 0.000008991 -0.000007205 0.000007406 29 1 -0.000000726 -0.000006770 0.000003588 30 1 0.000007325 -0.000003623 -0.000003125 31 1 -0.000002905 0.000016889 -0.000002557 32 1 0.000020268 0.000000666 0.000000668 33 1 -0.000002927 -0.000012252 -0.000006567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209747 RMS 0.000044699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146444 RMS 0.000022526 Search for a local minimum. Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -4.16D-07 DEPred=-2.70D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.28D-02 DXMaxT set to 1.57D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00439 0.00765 0.01908 0.02008 Eigenvalues --- 0.02152 0.02640 0.02671 0.02739 0.02767 Eigenvalues --- 0.02777 0.02824 0.02832 0.02832 0.02840 Eigenvalues --- 0.02844 0.02848 0.02852 0.02864 0.02871 Eigenvalues --- 0.02885 0.02889 0.02959 0.03190 0.03398 Eigenvalues --- 0.04780 0.07054 0.07117 0.10295 0.10735 Eigenvalues --- 0.15659 0.15769 0.15947 0.15982 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16008 Eigenvalues --- 0.16053 0.16098 0.16150 0.16536 0.16746 Eigenvalues --- 0.20630 0.21926 0.22093 0.22233 0.23155 Eigenvalues --- 0.23553 0.24755 0.24920 0.24967 0.25036 Eigenvalues --- 0.25539 0.26121 0.26828 0.31203 0.31808 Eigenvalues --- 0.31958 0.32085 0.32132 0.32172 0.32373 Eigenvalues --- 0.33026 0.33178 0.33203 0.33232 0.33248 Eigenvalues --- 0.33278 0.33299 0.33543 0.36274 0.40916 Eigenvalues --- 0.43534 0.49857 0.50167 0.50452 0.50629 Eigenvalues --- 0.52010 0.52418 0.53331 0.53575 0.55191 Eigenvalues --- 0.56049 0.56389 0.56550 0.56635 0.57097 Eigenvalues --- 0.58603 0.69157 0.81709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.05272542D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.51657 -1.11536 -0.06429 -0.33693 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00328422 RMS(Int)= 0.00001431 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84941 -0.00001 0.00002 -0.00004 -0.00003 2.84938 R2 2.06429 0.00000 -0.00009 0.00002 -0.00007 2.06421 R3 2.06892 0.00001 0.00002 0.00002 0.00004 2.06896 R4 2.06233 0.00001 0.00002 0.00002 0.00004 2.06237 R5 2.63934 -0.00001 0.00020 -0.00006 0.00013 2.63947 R6 2.63961 0.00001 -0.00015 0.00007 -0.00007 2.63954 R7 2.62249 -0.00003 -0.00011 -0.00001 -0.00012 2.62237 R8 2.05009 0.00001 -0.00002 0.00003 0.00001 2.05010 R9 2.64229 0.00001 0.00020 0.00003 0.00022 2.64251 R10 2.04687 0.00001 -0.00001 0.00001 0.00000 2.04687 R11 2.64813 0.00006 -0.00017 0.00024 0.00007 2.64820 R12 2.65479 -0.00014 0.00029 -0.00049 -0.00021 2.65458 R13 2.62345 -0.00006 0.00028 -0.00017 0.00010 2.62355 R14 2.04741 0.00001 -0.00002 0.00003 0.00000 2.04742 R15 2.05079 0.00000 -0.00002 0.00001 -0.00001 2.05078 R16 2.41257 0.00002 0.00008 0.00001 0.00008 2.41265 R17 2.76775 0.00015 -0.00071 0.00043 -0.00028 2.76746 R18 2.06600 -0.00001 0.00003 -0.00003 -0.00000 2.06600 R19 2.64032 -0.00004 0.00033 -0.00014 0.00019 2.64051 R20 2.65634 -0.00003 0.00010 -0.00004 0.00006 2.65640 R21 2.65709 0.00001 -0.00025 0.00011 -0.00014 2.65696 R22 2.57446 -0.00002 0.00009 -0.00007 0.00001 2.57448 R23 2.61526 -0.00003 0.00023 -0.00011 0.00013 2.61539 R24 2.59502 0.00006 -0.00004 0.00009 0.00005 2.59507 R25 2.64670 -0.00000 -0.00013 0.00006 -0.00007 2.64663 R26 2.04347 -0.00000 -0.00000 0.00000 -0.00000 2.04346 R27 2.60597 -0.00002 0.00011 -0.00007 0.00004 2.60601 R28 2.04611 0.00001 -0.00002 0.00002 0.00000 2.04611 R29 2.04387 0.00001 -0.00001 0.00002 0.00001 2.04388 R30 2.68706 0.00004 -0.00007 0.00010 0.00003 2.68709 R31 2.06643 -0.00000 0.00005 -0.00002 0.00003 2.06647 R32 2.06643 -0.00001 0.00001 -0.00002 -0.00001 2.06642 R33 2.05537 0.00000 -0.00000 0.00001 0.00001 2.05537 R34 1.82910 0.00001 0.00001 0.00001 0.00002 1.82912 A1 1.94537 -0.00000 -0.00003 0.00001 -0.00002 1.94535 A2 1.94033 0.00000 -0.00001 0.00002 0.00000 1.94033 A3 1.94385 0.00000 -0.00001 0.00003 0.00002 1.94387 A4 1.87115 -0.00000 0.00011 -0.00003 0.00007 1.87122 A5 1.88442 0.00000 0.00009 0.00000 0.00009 1.88451 A6 1.87536 -0.00000 -0.00015 -0.00002 -0.00016 1.87519 A7 2.11738 -0.00001 -0.00018 0.00001 -0.00017 2.11721 A8 2.11181 0.00001 0.00019 0.00001 0.00020 2.11201 A9 2.05399 0.00000 -0.00001 -0.00002 -0.00003 2.05396 A10 2.11819 0.00001 -0.00000 0.00003 0.00003 2.11822 A11 2.08399 -0.00000 0.00001 -0.00001 -0.00000 2.08398 A12 2.08093 -0.00000 -0.00001 -0.00002 -0.00003 2.08090 A13 2.10619 0.00000 0.00003 0.00004 0.00007 2.10626 A14 2.10787 -0.00000 0.00005 -0.00004 0.00001 2.10788 A15 2.06910 -0.00000 -0.00008 -0.00000 -0.00008 2.06902 A16 2.06451 -0.00002 -0.00002 -0.00013 -0.00014 2.06436 A17 2.06015 -0.00002 -0.00021 0.00011 -0.00010 2.06005 A18 2.15746 0.00004 0.00024 0.00001 0.00025 2.15771 A19 2.10267 0.00000 0.00001 0.00005 0.00006 2.10273 A20 2.09003 -0.00002 0.00026 -0.00024 0.00001 2.09004 A21 2.08984 0.00001 -0.00026 0.00018 -0.00008 2.08976 A22 2.12006 0.00000 0.00001 0.00001 0.00002 2.12008 A23 2.08425 -0.00001 0.00009 -0.00006 0.00003 2.08428 A24 2.07881 0.00000 -0.00009 0.00004 -0.00005 2.07876 A25 2.09564 -0.00003 0.00031 -0.00009 0.00022 2.09586 A26 2.13042 -0.00001 0.00011 -0.00007 0.00004 2.13046 A27 2.12594 0.00000 -0.00008 0.00002 -0.00006 2.12588 A28 2.02671 0.00001 -0.00002 0.00005 0.00002 2.02674 A29 2.09004 -0.00001 0.00005 -0.00004 0.00001 2.09006 A30 2.12416 -0.00001 0.00020 -0.00009 0.00011 2.12426 A31 2.06899 0.00002 -0.00025 0.00013 -0.00012 2.06887 A32 2.10103 -0.00001 0.00013 -0.00008 0.00005 2.10107 A33 2.09978 0.00001 -0.00014 0.00006 -0.00008 2.09971 A34 2.08237 0.00000 0.00001 0.00002 0.00003 2.08240 A35 2.09959 -0.00000 0.00002 0.00001 0.00002 2.09961 A36 1.98455 -0.00005 0.00036 -0.00020 0.00016 1.98471 A37 2.19904 0.00005 -0.00038 0.00020 -0.00018 2.19886 A38 2.08425 -0.00000 -0.00001 -0.00000 -0.00002 2.08423 A39 2.10628 0.00002 -0.00025 0.00013 -0.00012 2.10615 A40 2.09266 -0.00002 0.00027 -0.00013 0.00014 2.09280 A41 2.10292 0.00000 -0.00002 0.00002 0.00001 2.10292 A42 2.08170 -0.00000 0.00013 -0.00007 0.00007 2.08176 A43 2.09857 0.00000 -0.00012 0.00004 -0.00007 2.09850 A44 2.10960 -0.00001 0.00014 -0.00007 0.00006 2.10966 A45 2.05738 0.00000 -0.00006 0.00000 -0.00006 2.05732 A46 2.11621 0.00001 -0.00007 0.00007 -0.00000 2.11621 A47 2.06368 0.00005 -0.00023 0.00016 -0.00007 2.06361 A48 1.93784 -0.00002 0.00011 -0.00010 0.00001 1.93785 A49 1.93760 0.00002 -0.00004 0.00001 -0.00003 1.93757 A50 1.85110 -0.00002 0.00013 -0.00006 0.00007 1.85117 A51 1.91355 0.00001 -0.00019 0.00012 -0.00007 1.91348 A52 1.91112 0.00002 -0.00025 0.00016 -0.00009 1.91103 A53 1.91158 -0.00002 0.00025 -0.00013 0.00011 1.91169 A54 1.87941 0.00000 -0.00009 0.00001 -0.00008 1.87933 D1 2.44049 0.00002 0.00983 0.00036 0.01019 2.45069 D2 -0.70327 0.00002 0.00952 0.00042 0.00994 -0.69334 D3 -1.75615 0.00001 0.00994 0.00033 0.01027 -1.74588 D4 1.38327 0.00002 0.00963 0.00039 0.01002 1.39328 D5 0.33470 0.00001 0.00974 0.00034 0.01008 0.34478 D6 -2.80907 0.00001 0.00943 0.00039 0.00982 -2.79925 D7 3.13498 0.00000 -0.00024 0.00006 -0.00018 3.13480 D8 -0.02043 -0.00000 -0.00024 0.00002 -0.00022 -0.02065 D9 -0.00451 -0.00000 0.00007 -0.00000 0.00006 -0.00444 D10 3.12327 -0.00000 0.00007 -0.00004 0.00003 3.12330 D11 -3.11906 0.00000 0.00010 0.00008 0.00018 -3.11889 D12 0.03494 0.00001 0.00001 0.00020 0.00021 0.03515 D13 0.02043 0.00000 -0.00020 0.00013 -0.00007 0.02036 D14 -3.10875 0.00001 -0.00030 0.00026 -0.00004 -3.10879 D15 -0.02741 -0.00001 0.00028 -0.00022 0.00006 -0.02735 D16 3.12265 -0.00000 0.00025 -0.00012 0.00014 3.12279 D17 3.12798 -0.00000 0.00028 -0.00019 0.00009 3.12807 D18 -0.00514 -0.00000 0.00025 -0.00008 0.00017 -0.00497 D19 0.04265 0.00001 -0.00048 0.00031 -0.00017 0.04248 D20 3.13640 0.00000 -0.00026 0.00014 -0.00012 3.13629 D21 -3.10723 0.00001 -0.00046 0.00021 -0.00025 -3.10748 D22 -0.01347 0.00000 -0.00023 0.00004 -0.00019 -0.01367 D23 -0.02689 -0.00001 0.00035 -0.00018 0.00017 -0.02672 D24 3.07597 -0.00001 0.00067 -0.00051 0.00015 3.07612 D25 -3.11778 0.00000 0.00012 -0.00000 0.00012 -3.11766 D26 -0.01492 -0.00001 0.00044 -0.00034 0.00011 -0.01482 D27 2.52379 -0.00001 0.00271 -0.00097 0.00174 2.52552 D28 -0.66839 -0.00001 0.00294 -0.00115 0.00178 -0.66661 D29 -0.00464 -0.00000 -0.00000 -0.00004 -0.00004 -0.00468 D30 3.12459 -0.00000 0.00009 -0.00016 -0.00008 3.12451 D31 -3.10749 0.00001 -0.00034 0.00030 -0.00003 -3.10753 D32 0.02173 0.00000 -0.00024 0.00018 -0.00006 0.02166 D33 3.09440 -0.00001 0.00000 -0.00005 -0.00004 3.09435 D34 -0.06356 -0.00001 0.00000 0.00003 0.00003 -0.06353 D35 3.12193 0.00000 0.00013 0.00002 0.00015 3.12208 D36 -0.02051 0.00000 0.00021 0.00000 0.00021 -0.02029 D37 -0.00417 0.00000 0.00013 -0.00005 0.00008 -0.00409 D38 3.13657 0.00000 0.00021 -0.00007 0.00015 3.13672 D39 3.14104 0.00000 -0.00002 0.00004 0.00003 3.14107 D40 0.00032 0.00000 0.00014 -0.00002 0.00011 0.00044 D41 0.00027 0.00000 -0.00009 0.00006 -0.00003 0.00024 D42 -3.14045 0.00000 0.00006 -0.00001 0.00005 -3.14040 D43 3.14068 0.00000 -0.00027 0.00013 -0.00014 3.14054 D44 0.00013 -0.00000 -0.00018 0.00005 -0.00013 0.00000 D45 -0.00175 0.00000 -0.00019 0.00012 -0.00007 -0.00183 D46 3.14088 -0.00000 -0.00010 0.00003 -0.00006 3.14082 D47 0.00116 -0.00001 0.00033 -0.00022 0.00010 0.00126 D48 -3.14076 -0.00001 0.00055 -0.00020 0.00035 -3.14041 D49 -3.14130 -0.00001 0.00018 -0.00016 0.00002 -3.14128 D50 -0.00003 -0.00001 0.00040 -0.00014 0.00026 0.00023 D51 -3.13924 -0.00001 0.00227 -0.00084 0.00143 -3.13782 D52 0.00322 -0.00001 0.00242 -0.00091 0.00151 0.00473 D53 -0.00112 0.00000 -0.00028 0.00021 -0.00007 -0.00118 D54 3.14086 0.00001 -0.00032 0.00028 -0.00004 3.14081 D55 3.14084 0.00001 -0.00053 0.00019 -0.00034 3.14050 D56 -0.00037 0.00001 -0.00057 0.00026 -0.00032 -0.00068 D57 -3.13778 0.00000 0.00358 0.00035 0.00393 -3.13384 D58 0.00347 -0.00000 0.00382 0.00037 0.00419 0.00766 D59 -0.00036 -0.00000 0.00000 -0.00004 -0.00004 -0.00040 D60 -3.14104 -0.00000 0.00000 -0.00003 -0.00002 -3.14107 D61 3.14086 -0.00000 0.00004 -0.00011 -0.00007 3.14079 D62 0.00017 -0.00000 0.00005 -0.00009 -0.00005 0.00012 D63 0.00182 -0.00000 0.00024 -0.00013 0.00011 0.00193 D64 -3.14085 -0.00000 0.00014 -0.00004 0.00010 -3.14075 D65 -3.14069 -0.00000 0.00023 -0.00014 0.00010 -3.14060 D66 -0.00018 -0.00000 0.00014 -0.00005 0.00009 -0.00009 D67 -1.06880 -0.00000 -0.00533 0.00097 -0.00436 -1.07316 D68 1.06464 0.00001 -0.00552 0.00106 -0.00446 1.06018 D69 3.13972 -0.00001 -0.00517 0.00087 -0.00430 3.13542 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.018581 0.001800 NO RMS Displacement 0.003284 0.001200 NO Predicted change in Energy=-4.444841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802546 -0.253043 -0.312530 2 6 0 0.393343 -0.164170 1.135986 3 6 0 1.113490 -0.822654 2.135329 4 6 0 0.742646 -0.735197 3.469693 5 6 0 -0.350572 0.046166 3.856669 6 6 0 -1.090055 0.694243 2.858174 7 6 0 -0.720281 0.584077 1.524542 8 1 0 -1.318199 1.082108 0.768118 9 1 0 -1.977319 1.255779 3.125187 10 7 0 -0.680851 0.089688 5.221339 11 6 0 -1.130652 1.167615 5.736868 12 6 0 -1.543108 1.245363 7.139911 13 6 0 -2.006643 2.456473 7.660285 14 6 0 -2.406625 2.545951 9.005219 15 6 0 -2.343643 1.434731 9.827828 16 6 0 -1.879287 0.219784 9.308433 17 6 0 -1.487659 0.126781 7.989445 18 1 0 -1.127884 -0.805367 7.575360 19 1 0 -1.831426 -0.648229 9.953893 20 1 0 -2.649037 1.496886 10.863298 21 8 0 -2.838917 3.797065 9.370814 22 6 0 -3.257637 3.998069 10.714766 23 1 0 -4.114450 3.363599 10.957912 24 1 0 -2.441357 3.796992 11.414052 25 1 0 -3.548415 5.043698 10.786222 26 8 0 -2.076631 3.562966 6.868589 27 1 0 -2.415140 4.290615 7.409718 28 1 0 -1.215877 2.091257 5.158176 29 1 0 1.297764 -1.263840 4.234945 30 1 0 1.973236 -1.425616 1.862908 31 1 0 -0.066463 -0.338984 -0.968756 32 1 0 1.355718 0.639435 -0.622645 33 1 0 1.446526 -1.115733 -0.491745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507827 0.000000 3 C 2.532421 1.396747 0.000000 4 C 3.813302 2.427812 1.387696 0.000000 5 C 4.336061 2.828386 2.421020 1.398358 0.000000 6 C 3.812171 2.429665 2.771117 2.403341 1.401367 7 C 2.528755 1.396785 2.390538 2.768439 2.421746 8 H 2.729100 2.148933 3.377943 3.853335 3.398327 9 H 4.671412 3.404881 3.853934 3.388345 2.155118 10 N 5.739480 4.231837 3.684492 2.403131 1.404742 11 C 6.507744 5.026363 4.687048 3.502859 2.324073 12 C 7.955261 6.464034 6.031587 4.755816 3.693222 13 C 8.876868 7.429278 7.142341 5.941919 4.797878 14 C 10.244685 8.781196 8.422238 7.164208 6.081434 15 C 10.750532 9.251794 8.730526 7.393216 6.446331 16 C 9.998935 8.491240 7.841990 6.471275 5.664701 17 C 8.620446 7.112856 6.475961 5.113260 4.287108 18 H 8.139437 6.647617 5.883705 4.512240 3.893326 19 H 10.606291 9.107107 8.356607 6.976981 6.312784 20 H 11.826868 10.326460 9.783369 8.435112 7.515343 21 O 11.109940 9.692846 9.450691 8.257858 7.118068 22 C 12.496331 11.063766 10.768141 9.534000 8.432203 23 H 12.817168 11.368183 11.076734 9.821656 8.694814 24 H 12.823354 11.373872 10.957772 9.684599 8.692186 25 H 13.044870 11.652742 11.444885 10.263549 9.122512 26 O 8.626706 7.270148 7.198214 6.162388 4.941540 27 H 9.520054 8.190995 8.149597 7.124198 5.907786 28 H 6.284774 4.884112 4.801502 3.830878 2.573920 29 H 4.684707 3.410396 2.153367 1.083158 2.139211 30 H 2.734587 2.148423 1.084868 2.138408 3.397251 31 H 1.092335 2.161462 3.355826 4.528959 4.849101 32 H 1.094846 2.159798 3.130943 4.360355 4.829870 33 H 1.091358 2.159670 2.664269 4.041441 4.846471 6 7 8 9 10 6 C 0.000000 7 C 1.388324 0.000000 8 H 2.137948 1.085227 0.000000 9 H 1.083447 2.143221 2.453645 0.000000 10 N 2.473355 3.729917 4.606765 2.726619 0.000000 11 C 2.917638 4.272308 4.973023 2.746907 1.276722 12 C 4.340767 5.713730 6.377851 4.038150 2.399998 13 C 5.196716 6.542777 7.061501 4.691443 3.647993 14 C 6.553498 7.915380 8.436666 6.035198 4.830039 15 C 7.120104 8.503145 9.124375 6.715029 5.078756 16 C 6.515661 7.878132 8.602058 6.270202 4.261163 17 C 5.177842 6.526328 7.286215 5.017510 2.883527 18 H 4.949960 6.221664 7.066635 4.977339 2.557807 19 H 7.259552 8.591111 9.361406 7.090681 4.925994 20 H 8.194918 9.579441 10.190968 7.770952 6.138866 21 O 7.422971 8.739330 9.148221 6.797671 5.968253 22 C 8.794301 10.126882 10.545144 8.170745 7.217549 23 H 9.048657 10.403586 10.810001 8.388195 7.444217 24 H 9.200876 10.539798 11.043912 8.682072 7.429212 25 H 9.370979 10.661392 11.001385 8.689542 7.983300 26 O 5.028552 6.266762 6.629149 4.398413 4.089658 27 H 5.950319 7.158650 7.457120 5.268692 5.044259 28 H 2.693973 3.964909 4.505714 2.326126 2.072805 29 H 3.381016 3.851440 4.936155 4.278576 2.592282 30 H 3.855918 3.377630 4.280279 4.938635 4.540856 31 H 4.093982 2.737892 2.569645 4.791138 6.235263 32 H 4.254516 2.987180 3.046311 5.053242 6.213049 33 H 4.575173 3.413183 3.749862 5.516247 6.214346 11 12 13 14 15 11 C 0.000000 12 C 1.464477 0.000000 13 C 2.475489 1.397298 0.000000 14 C 3.769620 2.432399 1.406001 0.000000 15 C 4.275354 2.810981 2.419870 1.384003 0.000000 16 C 3.770267 2.422255 2.781257 2.404388 1.400534 17 C 2.506969 1.405706 2.409389 2.780050 2.413109 18 H 2.696798 2.137176 3.379205 3.861477 3.401429 19 H 4.644531 3.404014 3.864002 3.381364 2.148716 20 H 5.356697 3.892295 3.404816 2.147501 1.081354 21 O 4.799765 3.628668 2.327182 1.373252 2.456579 22 C 6.108601 4.826654 3.642988 2.399046 2.862297 23 H 6.401929 5.067135 4.017471 2.719968 2.851908 24 H 6.392338 5.058255 4.009581 2.714551 2.847091 25 H 6.809228 5.634199 4.340770 3.273285 3.923600 26 O 2.813073 2.393647 1.362354 2.389226 3.654829 27 H 3.768483 3.179118 1.895714 2.364222 3.742785 28 H 1.093280 2.179424 2.649385 4.052699 4.848560 29 H 3.750326 4.775508 6.040926 7.140904 7.198782 30 H 5.600583 6.880811 8.032411 9.271954 9.500367 31 H 6.954691 8.392920 9.275732 10.643278 11.175770 32 H 6.848679 8.308285 9.122172 10.511222 11.114412 33 H 7.116961 8.529645 9.546759 10.883337 11.285559 16 17 18 19 20 16 C 0.000000 17 C 1.379040 0.000000 18 H 2.149204 1.081574 0.000000 19 H 1.082753 2.139596 2.485373 0.000000 20 H 2.154324 3.388956 4.292413 2.469215 0.000000 21 O 3.704284 4.147899 5.228161 4.595177 2.748524 22 C 4.260641 5.054411 6.120842 4.919460 2.578443 23 H 4.195272 5.117501 6.143412 4.723877 2.375079 24 H 4.188791 5.109591 6.135346 4.718481 2.374225 25 H 5.314132 6.020361 7.097898 6.003237 3.659876 26 O 4.143507 3.662045 4.525702 5.226221 4.533656 27 H 4.523707 4.305092 5.258659 5.586208 4.448240 28 H 4.600778 3.456749 3.773718 5.557210 5.912330 29 H 6.167258 4.877363 4.153593 6.548066 8.193529 30 H 8.543132 7.205705 6.529454 8.974621 10.531546 31 H 10.450797 9.082185 8.622415 11.068648 12.248984 32 H 10.453117 9.083815 8.686945 11.121111 12.194268 33 H 10.434947 9.060014 8.473612 10.957868 12.350563 21 22 23 24 25 21 O 0.000000 22 C 1.421948 0.000000 23 H 2.081768 1.093526 0.000000 24 H 2.081556 1.093502 1.787493 0.000000 25 H 2.015158 1.087657 1.781181 1.781579 0.000000 26 O 2.626216 4.046871 4.573294 4.566073 4.439208 27 H 2.066174 3.423263 4.041868 4.034730 3.640361 28 H 4.826009 6.219358 6.607384 6.599039 6.769974 29 H 8.312763 9.509334 9.793035 9.546340 10.304839 30 H 10.334498 11.624706 11.946363 11.746856 12.327457 31 H 11.476066 12.864614 13.127860 13.269527 13.389427 32 H 11.288702 12.692531 13.094010 13.010381 13.176126 33 H 11.822464 13.185826 13.493832 13.453568 13.786971 26 27 28 29 30 26 O 0.000000 27 H 0.967926 0.000000 28 H 2.415024 3.368212 0.000000 29 H 6.451409 7.397081 4.292717 0.000000 30 H 8.145196 9.093967 5.779067 2.471638 0.000000 31 H 8.982759 9.856383 6.690778 5.458477 3.655059 32 H 8.743377 9.595276 6.491438 5.217470 3.289944 33 H 9.406241 10.323477 7.021024 4.731349 2.432661 31 32 33 31 H 0.000000 32 H 1.760595 0.000000 33 H 1.766356 1.762383 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532619 -0.748364 -0.079946 2 6 0 5.084100 -0.334093 -0.018974 3 6 0 4.644810 0.857211 -0.600970 4 6 0 3.310622 1.235751 -0.552487 5 6 0 2.357370 0.413589 0.056418 6 6 0 2.792984 -0.773878 0.659736 7 6 0 4.133539 -1.132835 0.620910 8 1 0 4.448963 -2.049229 1.109221 9 1 0 2.084664 -1.398253 1.191053 10 7 0 1.023735 0.854244 0.079684 11 6 0 0.069753 0.013031 -0.031202 12 6 0 -1.335834 0.416909 0.045615 13 6 0 -2.341790 -0.541021 -0.105591 14 6 0 -3.695514 -0.168070 -0.033615 15 6 0 -4.045111 1.152853 0.186402 16 6 0 -3.038512 2.114736 0.338175 17 6 0 -1.709409 1.753326 0.270204 18 1 0 -0.922129 2.485777 0.386431 19 1 0 -3.314598 3.147386 0.510697 20 1 0 -5.084332 1.446522 0.242134 21 8 0 -4.566812 -1.216497 -0.199328 22 6 0 -5.961941 -0.945452 -0.153638 23 1 0 -6.251229 -0.539843 0.819807 24 1 0 -6.251797 -0.247038 -0.943542 25 1 0 -6.459273 -1.899773 -0.311527 26 8 0 -2.020396 -1.846900 -0.323288 27 1 0 -2.847244 -2.343714 -0.403154 28 1 0 0.256329 -1.050218 -0.204268 29 1 0 2.983342 2.170084 -0.991965 30 1 0 5.362403 1.507221 -1.090342 31 1 0 6.860148 -1.196208 0.860987 32 1 0 6.698773 -1.490793 -0.867270 33 1 0 7.181384 0.103383 -0.291350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4456165 0.1478733 0.1364886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7279036308 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.52D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000200 0.000005 0.000008 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -786.046688562 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0041 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 -0.000006341 -0.000002145 0.000018660 2 6 0.000009479 -0.000017778 0.000016586 3 6 -0.000007160 0.000036327 -0.000000851 4 6 -0.000034600 0.000019869 -0.000004354 5 6 0.000004699 0.000032362 0.000090184 6 6 0.000022817 0.000007563 -0.000109939 7 6 -0.000027528 0.000000757 0.000087454 8 1 -0.000003280 -0.000009453 -0.000010790 9 1 -0.000016406 -0.000023213 0.000010838 10 7 0.000028332 -0.000037945 -0.000053315 11 6 0.000066283 0.000006498 -0.000250352 12 6 -0.000111798 0.000048710 0.000340254 13 6 0.000033775 -0.000036208 -0.000131269 14 6 -0.000032418 -0.000139906 0.000119672 15 6 0.000009156 0.000081341 -0.000061638 16 6 0.000019187 -0.000006038 -0.000039376 17 6 0.000001473 0.000029075 -0.000032684 18 1 0.000004416 -0.000004007 0.000001316 19 1 -0.000006080 -0.000001847 0.000009609 20 1 -0.000008481 -0.000035329 -0.000006209 21 8 0.000051655 0.000053675 -0.000039295 22 6 -0.000034951 -0.000016634 0.000054473 23 1 0.000011428 -0.000014016 -0.000021652 24 1 -0.000005081 0.000041980 0.000000006 25 1 0.000020386 0.000006006 -0.000011004 26 8 0.000005960 -0.000006254 0.000033632 27 1 -0.000019950 0.000002840 -0.000012934 28 1 0.000013807 -0.000002726 0.000015188 29 1 -0.000006303 -0.000013676 0.000001763 30 1 0.000005380 -0.000004787 -0.000005364 31 1 -0.000002849 0.000015949 -0.000004546 32 1 0.000018948 0.000001167 0.000004450 33 1 -0.000003956 -0.000012157 -0.000008513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340254 RMS 0.000057470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211098 RMS 0.000029900 Search for a local minimum. Step number 20 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -4.96D-07 DEPred=-4.44D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.66D-02 DXMaxT set to 1.57D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00466 0.00799 0.01906 0.02039 Eigenvalues --- 0.02140 0.02639 0.02670 0.02748 0.02767 Eigenvalues --- 0.02777 0.02805 0.02829 0.02833 0.02840 Eigenvalues --- 0.02844 0.02850 0.02852 0.02856 0.02871 Eigenvalues --- 0.02886 0.02889 0.02987 0.03129 0.03415 Eigenvalues --- 0.04794 0.07053 0.07117 0.10305 0.10680 Eigenvalues --- 0.15340 0.15743 0.15957 0.15981 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16065 0.16131 0.16166 0.16622 0.16729 Eigenvalues --- 0.20736 0.21862 0.22095 0.22189 0.23162 Eigenvalues --- 0.23549 0.24617 0.24925 0.24965 0.25037 Eigenvalues --- 0.25536 0.26174 0.26947 0.31199 0.31852 Eigenvalues --- 0.31953 0.32090 0.32131 0.32171 0.32376 Eigenvalues --- 0.33022 0.33156 0.33206 0.33232 0.33248 Eigenvalues --- 0.33281 0.33302 0.33544 0.36190 0.39090 Eigenvalues --- 0.42903 0.49225 0.49964 0.50300 0.50656 Eigenvalues --- 0.51533 0.52269 0.53092 0.53352 0.55212 Eigenvalues --- 0.55898 0.56474 0.56587 0.56730 0.57034 Eigenvalues --- 0.58425 0.62895 0.81787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-9.26042891D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91664 -0.28007 -1.26235 0.62579 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00327845 RMS(Int)= 0.00001534 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 -0.00001 -0.00004 -0.00002 -0.00006 2.84932 R2 2.06421 0.00000 -0.00007 0.00002 -0.00006 2.06415 R3 2.06896 0.00001 0.00005 0.00002 0.00007 2.06903 R4 2.06237 0.00001 0.00005 0.00001 0.00006 2.06243 R5 2.63947 -0.00004 0.00014 -0.00007 0.00007 2.63954 R6 2.63954 0.00000 -0.00008 0.00004 -0.00004 2.63950 R7 2.62237 -0.00002 -0.00014 -0.00000 -0.00014 2.62222 R8 2.05010 0.00001 0.00002 0.00002 0.00004 2.05014 R9 2.64251 -0.00004 0.00025 -0.00005 0.00020 2.64272 R10 2.04687 0.00000 0.00001 0.00001 0.00002 2.04689 R11 2.64820 0.00002 0.00013 0.00007 0.00020 2.64840 R12 2.65458 -0.00010 -0.00032 -0.00016 -0.00048 2.65410 R13 2.62355 -0.00008 0.00010 -0.00014 -0.00005 2.62350 R14 2.04742 0.00000 0.00000 0.00003 0.00003 2.04745 R15 2.05078 0.00000 -0.00000 0.00001 0.00000 2.05078 R16 2.41265 -0.00001 0.00009 -0.00003 0.00007 2.41272 R17 2.76746 0.00021 -0.00025 0.00047 0.00022 2.76768 R18 2.06600 -0.00001 -0.00001 -0.00002 -0.00003 2.06597 R19 2.64051 -0.00010 0.00021 -0.00020 0.00001 2.64052 R20 2.65640 -0.00006 0.00006 -0.00009 -0.00003 2.65637 R21 2.65696 0.00003 -0.00015 0.00012 -0.00003 2.65693 R22 2.57448 -0.00001 -0.00000 -0.00004 -0.00005 2.57443 R23 2.61539 -0.00007 0.00013 -0.00015 -0.00001 2.61537 R24 2.59507 0.00005 0.00009 0.00006 0.00015 2.59522 R25 2.64663 0.00001 -0.00009 0.00006 -0.00003 2.64660 R26 2.04346 -0.00001 0.00000 -0.00000 0.00000 2.04347 R27 2.60601 -0.00004 0.00004 -0.00006 -0.00003 2.60598 R28 2.04611 0.00001 0.00001 0.00001 0.00002 2.04613 R29 2.04388 0.00000 0.00002 0.00000 0.00002 2.04390 R30 2.68709 0.00003 0.00006 0.00007 0.00014 2.68723 R31 2.06647 -0.00001 0.00004 -0.00004 0.00000 2.06647 R32 2.06642 -0.00001 -0.00001 -0.00002 -0.00003 2.06639 R33 2.05537 -0.00000 0.00001 0.00000 0.00002 2.05539 R34 1.82912 0.00000 0.00003 0.00001 0.00004 1.82915 A1 1.94535 0.00000 -0.00002 0.00002 -0.00000 1.94535 A2 1.94033 -0.00001 0.00001 -0.00001 -0.00001 1.94032 A3 1.94387 0.00001 0.00002 0.00004 0.00006 1.94393 A4 1.87122 0.00000 0.00008 -0.00002 0.00005 1.87127 A5 1.88451 -0.00000 0.00010 -0.00001 0.00009 1.88460 A6 1.87519 -0.00000 -0.00018 -0.00001 -0.00019 1.87500 A7 2.11721 -0.00001 -0.00019 0.00001 -0.00018 2.11703 A8 2.11201 0.00000 0.00023 -0.00002 0.00022 2.11223 A9 2.05396 0.00001 -0.00004 0.00001 -0.00003 2.05393 A10 2.11822 -0.00001 0.00006 -0.00001 0.00005 2.11826 A11 2.08398 -0.00000 -0.00001 -0.00001 -0.00002 2.08397 A12 2.08090 0.00001 -0.00005 0.00002 -0.00003 2.08087 A13 2.10626 0.00000 0.00008 -0.00001 0.00007 2.10633 A14 2.10788 -0.00000 0.00000 -0.00001 -0.00001 2.10787 A15 2.06902 -0.00000 -0.00008 0.00002 -0.00006 2.06896 A16 2.06436 0.00000 -0.00019 0.00000 -0.00019 2.06417 A17 2.06005 -0.00003 -0.00010 0.00010 0.00000 2.06005 A18 2.15771 0.00003 0.00029 -0.00011 0.00018 2.15789 A19 2.10273 -0.00000 0.00009 -0.00002 0.00007 2.10281 A20 2.09004 -0.00001 -0.00004 -0.00017 -0.00021 2.08984 A21 2.08976 0.00001 -0.00006 0.00018 0.00012 2.08988 A22 2.12008 0.00000 0.00001 0.00001 0.00003 2.12011 A23 2.08428 -0.00001 0.00003 -0.00006 -0.00003 2.08425 A24 2.07876 0.00001 -0.00005 0.00005 0.00000 2.07876 A25 2.09586 -0.00005 0.00025 -0.00027 -0.00002 2.09583 A26 2.13046 -0.00002 0.00005 -0.00008 -0.00003 2.13043 A27 2.12588 0.00002 -0.00007 0.00002 -0.00005 2.12583 A28 2.02674 0.00000 0.00003 0.00005 0.00008 2.02682 A29 2.09006 -0.00002 0.00001 -0.00004 -0.00004 2.09002 A30 2.12426 -0.00003 0.00012 -0.00013 -0.00001 2.12425 A31 2.06887 0.00005 -0.00013 0.00017 0.00005 2.06891 A32 2.10107 -0.00002 0.00004 -0.00010 -0.00006 2.10101 A33 2.09971 0.00002 -0.00008 0.00011 0.00003 2.09974 A34 2.08240 -0.00001 0.00004 -0.00001 0.00003 2.08243 A35 2.09961 -0.00001 0.00004 0.00000 0.00004 2.09965 A36 1.98471 -0.00010 0.00019 -0.00029 -0.00009 1.98462 A37 2.19886 0.00011 -0.00023 0.00028 0.00006 2.19892 A38 2.08423 -0.00000 -0.00002 0.00001 -0.00001 2.08422 A39 2.10615 0.00003 -0.00015 0.00017 0.00003 2.10618 A40 2.09280 -0.00003 0.00017 -0.00018 -0.00002 2.09278 A41 2.10292 -0.00000 -0.00000 0.00001 0.00001 2.10293 A42 2.08176 -0.00001 0.00008 -0.00008 -0.00000 2.08176 A43 2.09850 0.00001 -0.00008 0.00007 -0.00001 2.09849 A44 2.10966 -0.00002 0.00007 -0.00010 -0.00002 2.10964 A45 2.05732 0.00001 -0.00008 0.00005 -0.00002 2.05729 A46 2.11621 0.00001 0.00001 0.00004 0.00005 2.11625 A47 2.06361 0.00008 -0.00014 0.00018 0.00004 2.06364 A48 1.93785 -0.00003 -0.00002 -0.00008 -0.00010 1.93775 A49 1.93757 0.00003 -0.00001 0.00002 0.00001 1.93758 A50 1.85117 -0.00003 0.00004 -0.00009 -0.00005 1.85111 A51 1.91348 0.00002 -0.00006 0.00015 0.00009 1.91357 A52 1.91103 0.00003 -0.00007 0.00017 0.00010 1.91113 A53 1.91169 -0.00002 0.00012 -0.00018 -0.00005 1.91164 A54 1.87933 0.00002 -0.00013 0.00011 -0.00002 1.87931 D1 2.45069 0.00002 0.01128 0.00049 0.01177 2.46246 D2 -0.69334 0.00002 0.01102 0.00050 0.01153 -0.68181 D3 -1.74588 0.00001 0.01136 0.00047 0.01183 -1.73405 D4 1.39328 0.00001 0.01111 0.00048 0.01158 1.40487 D5 0.34478 0.00001 0.01115 0.00047 0.01162 0.35639 D6 -2.79925 0.00001 0.01090 0.00048 0.01137 -2.78788 D7 3.13480 -0.00000 -0.00015 -0.00008 -0.00023 3.13457 D8 -0.02065 -0.00000 -0.00020 -0.00011 -0.00031 -0.02095 D9 -0.00444 -0.00000 0.00010 -0.00009 0.00001 -0.00443 D10 3.12330 -0.00001 0.00005 -0.00012 -0.00007 3.12323 D11 -3.11889 0.00001 0.00018 0.00018 0.00036 -3.11853 D12 0.03515 0.00001 0.00023 0.00030 0.00054 0.03568 D13 0.02036 0.00001 -0.00007 0.00019 0.00013 0.02049 D14 -3.10879 0.00001 -0.00001 0.00031 0.00030 -3.10849 D15 -0.02735 -0.00001 -0.00001 -0.00018 -0.00019 -0.02753 D16 3.12279 -0.00001 0.00014 -0.00019 -0.00005 3.12274 D17 3.12807 -0.00000 0.00004 -0.00015 -0.00011 3.12797 D18 -0.00497 -0.00000 0.00019 -0.00016 0.00003 -0.00494 D19 0.04248 0.00001 -0.00012 0.00034 0.00022 0.04270 D20 3.13629 0.00001 -0.00016 0.00023 0.00007 3.13635 D21 -3.10748 0.00001 -0.00027 0.00035 0.00009 -3.10739 D22 -0.01367 0.00000 -0.00030 0.00024 -0.00006 -0.01373 D23 -0.02672 -0.00001 0.00016 -0.00025 -0.00009 -0.02681 D24 3.07612 -0.00002 0.00009 -0.00055 -0.00046 3.07566 D25 -3.11766 -0.00000 0.00021 -0.00013 0.00008 -3.11758 D26 -0.01482 -0.00001 0.00014 -0.00043 -0.00029 -0.01511 D27 2.52552 -0.00002 0.00125 -0.00094 0.00031 2.52583 D28 -0.66661 -0.00003 0.00120 -0.00106 0.00014 -0.66647 D29 -0.00468 0.00000 -0.00006 -0.00002 -0.00008 -0.00477 D30 3.12451 -0.00000 -0.00011 -0.00014 -0.00026 3.12425 D31 -3.10753 0.00001 0.00000 0.00029 0.00030 -3.10723 D32 0.02166 0.00001 -0.00005 0.00017 0.00012 0.02179 D33 3.09435 -0.00001 -0.00006 0.00000 -0.00006 3.09429 D34 -0.06353 -0.00002 0.00001 -0.00006 -0.00005 -0.06358 D35 3.12208 -0.00000 0.00014 -0.00005 0.00009 3.12218 D36 -0.02029 -0.00000 0.00023 -0.00006 0.00017 -0.02012 D37 -0.00409 0.00001 0.00008 0.00001 0.00009 -0.00400 D38 3.13672 0.00001 0.00016 -0.00000 0.00016 3.13688 D39 3.14107 0.00000 0.00003 0.00013 0.00016 3.14123 D40 0.00044 0.00000 0.00013 0.00004 0.00018 0.00061 D41 0.00024 0.00000 -0.00005 0.00014 0.00009 0.00032 D42 -3.14040 0.00000 0.00005 0.00005 0.00011 -3.14029 D43 3.14054 0.00000 -0.00016 0.00012 -0.00004 3.14050 D44 0.00000 0.00000 -0.00015 0.00005 -0.00010 -0.00010 D45 -0.00183 0.00000 -0.00007 0.00011 0.00003 -0.00179 D46 3.14082 0.00000 -0.00006 0.00004 -0.00003 3.14079 D47 0.00126 -0.00001 0.00013 -0.00033 -0.00020 0.00106 D48 -3.14041 -0.00001 0.00034 -0.00034 0.00000 -3.14041 D49 -3.14128 -0.00001 0.00003 -0.00024 -0.00021 -3.14150 D50 0.00023 -0.00001 0.00024 -0.00025 -0.00002 0.00021 D51 -3.13782 -0.00002 0.00159 -0.00097 0.00063 -3.13719 D52 0.00473 -0.00002 0.00169 -0.00105 0.00064 0.00537 D53 -0.00118 0.00001 -0.00008 0.00026 0.00018 -0.00100 D54 3.14081 0.00001 -0.00008 0.00040 0.00032 3.14114 D55 3.14050 0.00001 -0.00032 0.00028 -0.00004 3.14046 D56 -0.00068 0.00002 -0.00032 0.00041 0.00010 -0.00059 D57 -3.13384 0.00000 0.00347 0.00012 0.00359 -3.13025 D58 0.00766 -0.00000 0.00369 0.00011 0.00380 0.01146 D59 -0.00040 -0.00000 -0.00005 -0.00002 -0.00006 -0.00046 D60 -3.14107 0.00000 -0.00004 0.00002 -0.00003 -3.14110 D61 3.14079 -0.00000 -0.00005 -0.00015 -0.00020 3.14059 D62 0.00012 -0.00000 -0.00004 -0.00012 -0.00016 -0.00004 D63 0.00193 -0.00000 0.00012 -0.00017 -0.00005 0.00188 D64 -3.14075 -0.00000 0.00011 -0.00010 0.00001 -3.14074 D65 -3.14060 -0.00001 0.00012 -0.00020 -0.00008 -3.14068 D66 -0.00009 -0.00000 0.00011 -0.00013 -0.00002 -0.00011 D67 -1.07316 0.00001 -0.00497 0.00164 -0.00333 -1.07649 D68 1.06018 0.00004 -0.00507 0.00179 -0.00327 1.05690 D69 3.13542 0.00001 -0.00490 0.00154 -0.00336 3.13206 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.021179 0.001800 NO RMS Displacement 0.003278 0.001200 NO Predicted change in Energy=-4.609903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803195 -0.252902 -0.312341 2 6 0 0.393502 -0.164111 1.136009 3 6 0 1.114098 -0.821907 2.135536 4 6 0 0.743211 -0.734491 3.469812 5 6 0 -0.350499 0.046371 3.856801 6 6 0 -1.090431 0.693697 2.858005 7 6 0 -0.720636 0.583411 1.524416 8 1 0 -1.319043 1.080640 0.767850 9 1 0 -1.978246 1.254407 3.124994 10 7 0 -0.680635 0.089880 5.221246 11 6 0 -1.131329 1.167570 5.736580 12 6 0 -1.543825 1.245226 7.139738 13 6 0 -2.008460 2.456036 7.659844 14 6 0 -2.408269 2.545426 9.004819 15 6 0 -2.344260 1.434437 9.827649 16 6 0 -1.878816 0.219825 9.308484 17 6 0 -1.487206 0.126893 7.989500 18 1 0 -1.126597 -0.805004 7.575544 19 1 0 -1.830125 -0.648020 9.954127 20 1 0 -2.649801 1.496465 10.863085 21 8 0 -2.841743 3.796305 9.370106 22 6 0 -3.256261 3.998516 10.715257 23 1 0 -4.113129 3.365183 10.961163 24 1 0 -2.438165 3.796853 11.412223 25 1 0 -3.545498 5.044562 10.786989 26 8 0 -2.079708 3.562229 6.867884 27 1 0 -2.418302 4.289829 7.409060 28 1 0 -1.217327 2.090976 5.157662 29 1 0 1.298689 -1.262653 4.235151 30 1 0 1.974249 -1.424379 1.863234 31 1 0 -0.065984 -0.327776 -0.969645 32 1 0 1.366046 0.634674 -0.619214 33 1 0 1.438449 -1.121661 -0.493567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507796 0.000000 3 C 2.532298 1.396786 0.000000 4 C 3.813162 2.427811 1.387620 0.000000 5 C 4.336164 2.828525 2.421095 1.398466 0.000000 6 C 3.812213 2.429643 2.771095 2.403388 1.401472 7 C 2.528865 1.396765 2.390530 2.768443 2.421866 8 H 2.729293 2.148897 3.377933 3.853335 3.398443 9 H 4.671581 3.404915 3.853920 3.388354 2.155100 10 N 5.739324 4.231719 3.684295 2.403008 1.404490 11 C 6.507655 5.026305 4.686948 3.502852 2.323866 12 C 7.955273 6.464072 6.031553 4.755857 3.693096 13 C 8.876908 7.429335 7.142357 5.942014 4.797756 14 C 10.244687 8.781212 8.422175 7.164215 6.081264 15 C 10.750487 9.251773 8.730402 7.393160 6.446149 16 C 9.998846 8.491183 7.841805 6.471154 5.664511 17 C 8.620368 7.112811 6.475793 5.113152 4.286932 18 H 8.139265 6.647485 5.883424 4.512005 3.893098 19 H 10.606171 9.107025 8.356378 6.976810 6.312595 20 H 11.826818 10.326433 9.783245 8.435057 7.515156 21 O 11.109970 9.692887 9.450691 8.257934 7.117924 22 C 12.496465 11.063915 10.767921 9.533813 8.432160 23 H 12.820010 11.370984 11.079138 9.824037 8.697347 24 H 12.820778 11.371375 10.954836 9.681742 8.689584 25 H 13.044899 11.652786 11.444428 10.263117 9.122360 26 O 8.626818 7.270266 7.198344 6.162594 4.941462 27 H 9.520214 8.191153 8.149708 7.124368 5.907731 28 H 6.284680 4.884044 4.801424 3.830902 2.573721 29 H 4.684527 3.410402 2.153302 1.083168 2.139278 30 H 2.734383 2.148463 1.084887 2.138338 3.397332 31 H 1.092304 2.161410 3.358409 4.530893 4.849280 32 H 1.094881 2.159793 3.126301 4.356911 4.829839 33 H 1.091390 2.159707 2.665941 4.042478 4.846683 6 7 8 9 10 6 C 0.000000 7 C 1.388298 0.000000 8 H 2.137929 1.085228 0.000000 9 H 1.083464 2.143285 2.453747 0.000000 10 N 2.473345 3.729843 4.606724 2.726571 0.000000 11 C 2.917606 4.272264 4.973035 2.746852 1.276757 12 C 4.340851 5.713797 6.377976 4.038190 2.400111 13 C 5.196756 6.542835 7.061629 4.691449 3.648092 14 C 6.553542 7.915430 8.436804 6.035229 4.830098 15 C 7.120162 8.503180 9.124484 6.715055 5.078821 16 C 6.515733 7.878152 8.602138 6.270231 4.261225 17 C 5.177927 6.526358 7.286298 5.017552 2.883601 18 H 4.950008 6.221627 7.066639 4.977336 2.557815 19 H 7.259634 8.591124 9.361472 7.090714 4.926052 20 H 8.194960 9.579461 10.191055 7.770948 6.138928 21 O 7.422986 8.739373 9.148348 6.797669 5.968334 22 C 8.794831 10.127383 10.545981 8.171630 7.217717 23 H 9.051779 10.406702 10.813403 8.391581 7.446896 24 H 9.198946 10.537782 11.042325 8.680653 7.426894 25 H 9.371562 10.661941 11.002406 8.690669 7.983346 26 O 5.028546 6.266824 6.629277 4.398359 4.089746 27 H 5.950420 7.158815 7.457408 5.268838 5.044361 28 H 2.693866 3.964837 4.505727 2.326067 2.072792 29 H 3.381084 3.851455 4.936164 4.278591 2.592191 30 H 3.855915 3.377636 4.280276 4.938638 4.540664 31 H 4.091920 2.734808 2.563724 4.788123 6.235332 32 H 4.257795 2.991993 3.054920 5.058404 6.212623 33 H 4.574254 3.411916 3.747674 5.514842 6.214293 11 12 13 14 15 11 C 0.000000 12 C 1.464594 0.000000 13 C 2.475570 1.397303 0.000000 14 C 3.769674 2.432346 1.405985 0.000000 15 C 4.275425 2.810936 2.419877 1.383996 0.000000 16 C 3.770338 2.422215 2.781270 2.404362 1.400519 17 C 2.507050 1.405692 2.409416 2.780024 2.413090 18 H 2.696823 2.137159 3.379226 3.861462 3.401437 19 H 4.644608 3.403988 3.864026 3.381351 2.148710 20 H 5.356769 3.892251 3.404827 2.147513 1.081356 21 O 4.799820 3.628655 2.327161 1.373330 2.456676 22 C 6.108749 4.826736 3.643048 2.399200 2.862533 23 H 6.404443 5.069401 4.019313 2.721366 2.853337 24 H 6.390139 5.056162 4.007840 2.713404 2.846174 25 H 6.809252 5.634190 4.340736 3.273393 3.923814 26 O 2.813124 2.393654 1.362329 2.389211 3.654818 27 H 3.768553 3.179127 1.895695 2.364210 3.742769 28 H 1.093262 2.179569 2.649543 4.052836 4.848690 29 H 3.750368 4.775560 6.041060 7.140919 7.198709 30 H 5.600502 6.880780 8.032452 9.271895 9.500224 31 H 6.953020 8.391689 9.273129 10.641030 11.174860 32 H 6.849598 8.309119 9.124005 10.512775 11.114987 33 H 7.117519 8.530150 9.547733 10.884121 11.285833 16 17 18 19 20 16 C 0.000000 17 C 1.379026 0.000000 18 H 2.149229 1.081587 0.000000 19 H 1.082765 2.139590 2.485408 0.000000 20 H 2.154301 3.388930 4.292416 2.469187 0.000000 21 O 3.704354 4.147943 5.228214 4.595267 2.748653 22 C 4.260854 5.054579 6.121035 4.919703 2.578742 23 H 4.197235 5.119841 6.145913 4.725677 2.375511 24 H 4.187329 5.107638 6.133303 4.717272 2.374475 25 H 5.314311 6.020464 7.098020 6.003470 3.660199 26 O 4.143495 3.662051 4.525696 5.226221 4.533654 27 H 4.523692 4.305100 5.258663 5.586203 4.448232 28 H 4.600880 3.456843 3.773736 5.557310 5.912468 29 H 6.167089 4.877211 4.153274 6.547820 8.193462 30 H 8.542907 7.205501 6.529116 8.974327 10.531405 31 H 10.451132 9.082559 8.623973 11.069939 12.248162 32 H 10.452771 9.083438 8.685621 11.120088 12.194790 33 H 10.434751 9.059844 8.472915 10.957291 12.350786 21 22 23 24 25 21 O 0.000000 22 C 1.422021 0.000000 23 H 2.081766 1.093528 0.000000 24 H 2.081614 1.093486 1.787540 0.000000 25 H 2.015186 1.087665 1.781251 1.781539 0.000000 26 O 2.626139 4.046838 4.574774 4.564489 4.439058 27 H 2.066052 3.423153 4.042875 4.033452 3.640138 28 H 4.826133 6.219551 6.609833 6.596969 6.770035 29 H 8.312882 9.508903 9.795094 9.543220 10.304062 30 H 10.334527 11.624299 11.948572 11.743673 12.326728 31 H 11.472722 12.862022 13.128652 13.264633 13.386093 32 H 11.291055 12.694541 13.098937 13.008723 13.178462 33 H 11.823641 13.186896 13.496763 13.452426 13.788147 26 27 28 29 30 26 O 0.000000 27 H 0.967946 0.000000 28 H 2.415191 3.368395 0.000000 29 H 6.451693 7.397281 4.292807 0.000000 30 H 8.145388 9.094111 5.779025 2.471543 0.000000 31 H 8.978535 9.851821 6.687290 5.461339 3.659275 32 H 8.746453 9.598678 6.493607 5.212413 3.282097 33 H 9.407827 10.325224 7.022149 4.732883 2.435823 31 32 33 31 H 0.000000 32 H 1.760632 0.000000 33 H 1.766415 1.762312 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532625 -0.748178 -0.080734 2 6 0 5.084120 -0.334064 -0.019168 3 6 0 4.644671 0.857216 -0.601188 4 6 0 3.310561 1.235731 -0.552553 5 6 0 2.357219 0.413505 0.056373 6 6 0 2.793111 -0.773946 0.659765 7 6 0 4.133674 -1.132769 0.620890 8 1 0 4.449257 -2.048976 1.109452 9 1 0 2.084833 -1.398093 1.191439 10 7 0 1.023837 0.854120 0.079677 11 6 0 0.069815 0.012858 -0.030900 12 6 0 -1.335861 0.416824 0.046054 13 6 0 -2.341836 -0.541166 -0.104697 14 6 0 -3.695513 -0.168099 -0.032775 15 6 0 -4.045054 1.152879 0.186958 16 6 0 -3.038418 2.114771 0.338283 17 6 0 -1.709345 1.753321 0.270229 18 1 0 -0.921991 2.485764 0.386122 19 1 0 -3.314457 3.147488 0.510561 20 1 0 -5.084254 1.446581 0.242940 21 8 0 -4.566843 -1.216676 -0.198019 22 6 0 -5.962059 -0.944982 -0.156805 23 1 0 -6.254291 -0.539807 0.815942 24 1 0 -6.248974 -0.246028 -0.947283 25 1 0 -6.459265 -1.899004 -0.316941 26 8 0 -2.020512 -1.847126 -0.321859 27 1 0 -2.847412 -2.343842 -0.402039 28 1 0 0.256422 -1.050400 -0.203769 29 1 0 2.983228 2.170063 -0.992021 30 1 0 5.362196 1.507261 -1.090656 31 1 0 6.857354 -1.206647 0.856008 32 1 0 6.700725 -1.481784 -0.875925 33 1 0 7.182336 0.105595 -0.280931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4456101 0.1478724 0.1364878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7239125334 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000087 0.000003 0.000002 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046689350 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0041 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 -0.000002559 0.000004886 -0.000001243 2 6 -0.000001591 -0.000010171 0.000035008 3 6 0.000008099 0.000022938 -0.000025605 4 6 -0.000053749 0.000057576 0.000041962 5 6 0.000046163 0.000009974 -0.000145928 6 6 0.000027513 -0.000029704 0.000029533 7 6 -0.000014500 -0.000009065 0.000037420 8 1 0.000001505 -0.000008040 -0.000006760 9 1 -0.000006345 -0.000017233 -0.000007300 10 7 -0.000026870 0.000016193 0.000079134 11 6 0.000054025 -0.000034588 -0.000178158 12 6 -0.000089669 0.000060490 0.000252994 13 6 0.000038448 -0.000064066 -0.000128519 14 6 -0.000067295 -0.000083755 0.000130364 15 6 0.000006944 0.000092372 -0.000052053 16 6 0.000019447 -0.000026339 -0.000024386 17 6 0.000002654 0.000023341 -0.000051817 18 1 0.000003088 0.000001732 0.000008237 19 1 -0.000006864 0.000004362 0.000005676 20 1 -0.000004827 -0.000029451 -0.000004549 21 8 0.000085463 0.000025840 -0.000004840 22 6 -0.000035863 -0.000024712 0.000005024 23 1 0.000014892 -0.000009088 -0.000009092 24 1 0.000000776 0.000034845 -0.000000167 25 1 0.000003920 -0.000004447 -0.000013205 26 8 0.000006625 0.000014562 0.000036558 27 1 -0.000015858 -0.000009906 -0.000022400 28 1 0.000011721 0.000007542 0.000018487 29 1 -0.000010586 -0.000012960 -0.000002310 30 1 -0.000003237 -0.000004276 -0.000004184 31 1 0.000002104 0.000014036 -0.000000768 32 1 0.000014896 -0.000004397 0.000011024 33 1 -0.000008468 -0.000008493 -0.000008136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252994 RMS 0.000049375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132758 RMS 0.000024031 Search for a local minimum. Step number 21 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -7.88D-07 DEPred=-4.61D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.96D-02 DXMaxT set to 1.57D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00022 0.00551 0.00832 0.01900 0.02084 Eigenvalues --- 0.02106 0.02635 0.02653 0.02709 0.02760 Eigenvalues --- 0.02768 0.02779 0.02828 0.02833 0.02840 Eigenvalues --- 0.02842 0.02851 0.02853 0.02855 0.02871 Eigenvalues --- 0.02887 0.02889 0.03023 0.03045 0.03402 Eigenvalues --- 0.04780 0.07051 0.07117 0.10266 0.10626 Eigenvalues --- 0.15479 0.15732 0.15952 0.15979 0.15991 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16070 0.16143 0.16313 0.16645 0.16714 Eigenvalues --- 0.21661 0.21996 0.22114 0.22329 0.23267 Eigenvalues --- 0.23463 0.24418 0.24937 0.24967 0.25033 Eigenvalues --- 0.25496 0.26123 0.27028 0.31212 0.31690 Eigenvalues --- 0.31952 0.32086 0.32131 0.32177 0.32375 Eigenvalues --- 0.32774 0.33046 0.33203 0.33231 0.33248 Eigenvalues --- 0.33284 0.33303 0.33567 0.34484 0.42545 Eigenvalues --- 0.43974 0.47626 0.49949 0.50299 0.51131 Eigenvalues --- 0.51361 0.52341 0.53169 0.53417 0.55535 Eigenvalues --- 0.55719 0.56426 0.56598 0.56951 0.57209 Eigenvalues --- 0.59358 0.64056 0.82332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.06916729D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24236 -2.00000 2.35015 -1.59251 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00840704 RMS(Int)= 0.00011235 Iteration 2 RMS(Cart)= 0.00011672 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84932 0.00000 -0.00007 -0.00003 -0.00010 2.84922 R2 2.06415 -0.00000 -0.00008 -0.00010 -0.00018 2.06398 R3 2.06903 0.00000 0.00008 0.00006 0.00014 2.06917 R4 2.06243 0.00000 0.00008 0.00007 0.00015 2.06257 R5 2.63954 -0.00004 0.00011 0.00010 0.00021 2.63975 R6 2.63950 -0.00001 -0.00006 -0.00012 -0.00018 2.63932 R7 2.62222 0.00000 -0.00018 -0.00015 -0.00033 2.62189 R8 2.05014 0.00000 0.00004 0.00002 0.00007 2.05021 R9 2.64272 -0.00008 0.00026 0.00011 0.00037 2.64309 R10 2.04689 -0.00000 0.00003 0.00000 0.00003 2.04692 R11 2.64840 -0.00007 0.00024 -0.00009 0.00015 2.64855 R12 2.65410 0.00004 -0.00055 -0.00002 -0.00057 2.65353 R13 2.62350 -0.00004 -0.00002 0.00004 0.00002 2.62353 R14 2.04745 -0.00001 0.00003 0.00001 0.00004 2.04749 R15 2.05078 0.00000 0.00001 -0.00002 -0.00001 2.05077 R16 2.41272 -0.00004 0.00009 0.00002 0.00011 2.41283 R17 2.76768 0.00013 0.00014 0.00024 0.00038 2.76806 R18 2.06597 -0.00000 -0.00004 -0.00002 -0.00006 2.06590 R19 2.64052 -0.00010 0.00009 -0.00007 0.00002 2.64054 R20 2.65637 -0.00006 -0.00002 -0.00010 -0.00011 2.65626 R21 2.65693 0.00004 -0.00009 -0.00000 -0.00010 2.65683 R22 2.57443 -0.00000 -0.00007 -0.00002 -0.00009 2.57434 R23 2.61537 -0.00007 0.00003 -0.00006 -0.00003 2.61534 R24 2.59522 -0.00001 0.00021 0.00011 0.00031 2.59553 R25 2.64660 0.00002 -0.00007 -0.00003 -0.00010 2.64650 R26 2.04347 -0.00000 0.00002 0.00000 0.00002 2.04348 R27 2.60598 -0.00002 0.00000 0.00000 0.00000 2.60599 R28 2.04613 -0.00000 0.00003 0.00000 0.00003 2.04616 R29 2.04390 -0.00000 0.00003 0.00000 0.00003 2.04394 R30 2.68723 -0.00001 0.00019 0.00010 0.00029 2.68752 R31 2.06647 -0.00001 0.00002 -0.00002 0.00001 2.06647 R32 2.06639 -0.00001 -0.00003 -0.00004 -0.00007 2.06632 R33 2.05539 -0.00001 0.00002 0.00000 0.00003 2.05541 R34 1.82915 -0.00001 0.00004 0.00001 0.00006 1.82921 A1 1.94535 0.00000 -0.00001 0.00002 0.00001 1.94536 A2 1.94032 -0.00001 -0.00001 -0.00009 -0.00010 1.94022 A3 1.94393 0.00001 0.00006 0.00010 0.00016 1.94409 A4 1.87127 0.00000 0.00008 0.00011 0.00019 1.87146 A5 1.88460 -0.00000 0.00012 0.00011 0.00023 1.88483 A6 1.87500 -0.00000 -0.00024 -0.00025 -0.00050 1.87450 A7 2.11703 -0.00000 -0.00023 -0.00025 -0.00048 2.11654 A8 2.11223 -0.00000 0.00028 0.00024 0.00052 2.11275 A9 2.05393 0.00000 -0.00005 0.00001 -0.00004 2.05389 A10 2.11826 -0.00002 0.00007 -0.00003 0.00004 2.11830 A11 2.08397 0.00001 -0.00002 -0.00000 -0.00002 2.08394 A12 2.08087 0.00001 -0.00005 0.00004 -0.00002 2.08086 A13 2.10633 -0.00000 0.00009 0.00002 0.00011 2.10643 A14 2.10787 0.00000 -0.00001 0.00003 0.00002 2.10789 A15 2.06896 0.00000 -0.00008 -0.00005 -0.00012 2.06883 A16 2.06417 0.00003 -0.00025 -0.00000 -0.00025 2.06392 A17 2.06005 -0.00002 -0.00006 -0.00006 -0.00012 2.05993 A18 2.15789 -0.00000 0.00030 0.00005 0.00036 2.15825 A19 2.10281 -0.00001 0.00011 -0.00003 0.00009 2.10289 A20 2.08984 0.00001 -0.00021 -0.00005 -0.00026 2.08958 A21 2.08988 -0.00000 0.00009 0.00006 0.00015 2.09003 A22 2.12011 -0.00000 0.00002 0.00003 0.00004 2.12015 A23 2.08425 -0.00001 -0.00002 -0.00005 -0.00007 2.08418 A24 2.07876 0.00001 -0.00000 0.00002 0.00002 2.07878 A25 2.09583 -0.00001 0.00011 -0.00013 -0.00002 2.09581 A26 2.13043 -0.00002 -0.00002 -0.00006 -0.00007 2.13035 A27 2.12583 0.00002 -0.00005 0.00001 -0.00004 2.12579 A28 2.02682 -0.00001 0.00007 0.00004 0.00011 2.02693 A29 2.09002 -0.00001 -0.00003 -0.00004 -0.00006 2.08996 A30 2.12425 -0.00003 0.00003 -0.00006 -0.00002 2.12423 A31 2.06891 0.00004 -0.00001 0.00009 0.00009 2.06900 A32 2.10101 -0.00001 -0.00005 -0.00007 -0.00011 2.10090 A33 2.09974 0.00002 -0.00000 0.00005 0.00005 2.09979 A34 2.08243 -0.00001 0.00005 0.00001 0.00007 2.08250 A35 2.09965 -0.00001 0.00006 0.00002 0.00007 2.09973 A36 1.98462 -0.00007 0.00006 -0.00014 -0.00007 1.98454 A37 2.19892 0.00008 -0.00012 0.00012 0.00000 2.19892 A38 2.08422 -0.00000 -0.00001 0.00001 -0.00001 2.08422 A39 2.10618 0.00003 -0.00006 0.00007 0.00002 2.10620 A40 2.09278 -0.00003 0.00007 -0.00008 -0.00001 2.09277 A41 2.10293 -0.00000 -0.00000 -0.00001 -0.00001 2.10292 A42 2.08176 -0.00001 0.00004 -0.00002 0.00002 2.08178 A43 2.09849 0.00001 -0.00003 0.00002 -0.00001 2.09848 A44 2.10964 -0.00002 0.00002 -0.00005 -0.00003 2.10961 A45 2.05729 0.00001 -0.00006 0.00005 -0.00001 2.05728 A46 2.11625 0.00000 0.00004 -0.00000 0.00004 2.11629 A47 2.06364 0.00005 -0.00012 0.00005 -0.00007 2.06358 A48 1.93775 -0.00001 -0.00012 -0.00007 -0.00019 1.93756 A49 1.93758 0.00002 0.00004 0.00002 0.00006 1.93764 A50 1.85111 -0.00003 -0.00006 -0.00006 -0.00012 1.85100 A51 1.91357 0.00001 0.00006 0.00011 0.00017 1.91374 A52 1.91113 0.00002 0.00008 0.00008 0.00016 1.91129 A53 1.91164 -0.00001 -0.00001 -0.00008 -0.00010 1.91154 A54 1.87931 0.00002 -0.00016 0.00004 -0.00013 1.87918 D1 2.46246 0.00002 0.01475 0.01687 0.03162 2.49407 D2 -0.68181 0.00002 0.01445 0.01639 0.03084 -0.65097 D3 -1.73405 0.00002 0.01483 0.01696 0.03180 -1.70226 D4 1.40487 0.00001 0.01454 0.01648 0.03102 1.43589 D5 0.35639 0.00001 0.01456 0.01665 0.03121 0.38760 D6 -2.78788 0.00001 0.01426 0.01617 0.03043 -2.75744 D7 3.13457 -0.00001 -0.00024 -0.00066 -0.00090 3.13367 D8 -0.02095 -0.00001 -0.00033 -0.00073 -0.00106 -0.02202 D9 -0.00443 -0.00001 0.00005 -0.00020 -0.00016 -0.00459 D10 3.12323 -0.00001 -0.00004 -0.00027 -0.00031 3.12291 D11 -3.11853 0.00001 0.00038 0.00070 0.00108 -3.11745 D12 0.03568 0.00001 0.00056 0.00085 0.00141 0.03709 D13 0.02049 0.00001 0.00010 0.00024 0.00033 0.02082 D14 -3.10849 0.00001 0.00028 0.00039 0.00066 -3.10783 D15 -0.02753 -0.00000 -0.00020 -0.00004 -0.00024 -0.02777 D16 3.12274 -0.00000 0.00000 -0.00014 -0.00014 3.12260 D17 3.12797 -0.00000 -0.00011 0.00003 -0.00008 3.12789 D18 -0.00494 -0.00000 0.00010 -0.00008 0.00002 -0.00493 D19 0.04270 0.00001 0.00019 0.00025 0.00044 0.04314 D20 3.13635 0.00000 -0.00002 0.00014 0.00012 3.13647 D21 -3.10739 0.00001 -0.00001 0.00036 0.00035 -3.10704 D22 -0.01373 0.00001 -0.00022 0.00024 0.00003 -0.01370 D23 -0.02681 -0.00001 -0.00005 -0.00022 -0.00027 -0.02708 D24 3.07566 -0.00001 -0.00042 -0.00051 -0.00093 3.07472 D25 -3.11758 -0.00000 0.00019 -0.00010 0.00009 -3.11749 D26 -0.01511 -0.00001 -0.00018 -0.00039 -0.00058 -0.01569 D27 2.52583 -0.00003 0.00035 0.00034 0.00069 2.52652 D28 -0.66647 -0.00003 0.00011 0.00022 0.00033 -0.66614 D29 -0.00477 0.00000 -0.00009 -0.00002 -0.00012 -0.00488 D30 3.12425 0.00000 -0.00027 -0.00018 -0.00045 3.12380 D31 -3.10723 0.00001 0.00029 0.00027 0.00056 -3.10667 D32 0.02179 0.00000 0.00010 0.00012 0.00023 0.02201 D33 3.09429 -0.00001 -0.00008 -0.00006 -0.00014 3.09416 D34 -0.06358 -0.00002 -0.00007 -0.00020 -0.00027 -0.06385 D35 3.12218 -0.00000 0.00015 0.00009 0.00023 3.12241 D36 -0.02012 -0.00000 0.00025 0.00018 0.00043 -0.01969 D37 -0.00400 0.00001 0.00014 0.00022 0.00036 -0.00364 D38 3.13688 0.00001 0.00024 0.00031 0.00056 3.13744 D39 3.14123 0.00000 0.00016 0.00029 0.00044 -3.14151 D40 0.00061 0.00000 0.00022 0.00029 0.00050 0.00111 D41 0.00032 0.00000 0.00005 0.00020 0.00025 0.00058 D42 -3.14029 0.00000 0.00012 0.00020 0.00031 -3.13998 D43 3.14050 0.00000 -0.00011 -0.00009 -0.00020 3.14030 D44 -0.00010 0.00000 -0.00014 -0.00010 -0.00024 -0.00034 D45 -0.00179 0.00000 -0.00001 -0.00000 -0.00001 -0.00180 D46 3.14079 0.00000 -0.00004 -0.00001 -0.00005 3.14074 D47 0.00106 -0.00001 -0.00010 -0.00031 -0.00042 0.00065 D48 -3.14041 -0.00001 0.00003 -0.00016 -0.00013 -3.14054 D49 -3.14150 -0.00001 -0.00017 -0.00031 -0.00047 3.14122 D50 0.00021 -0.00001 -0.00003 -0.00016 -0.00019 0.00003 D51 -3.13719 -0.00002 0.00118 0.00054 0.00172 -3.13547 D52 0.00537 -0.00002 0.00124 0.00054 0.00178 0.00715 D53 -0.00100 0.00000 0.00010 0.00022 0.00033 -0.00067 D54 3.14114 0.00001 0.00020 0.00046 0.00066 -3.14139 D55 3.14046 0.00001 -0.00005 0.00005 0.00000 3.14046 D56 -0.00059 0.00001 0.00004 0.00029 0.00033 -0.00026 D57 -3.13025 -0.00001 0.00277 0.00297 0.00575 -3.12451 D58 0.01146 -0.00001 0.00292 0.00313 0.00605 0.01751 D59 -0.00046 0.00000 -0.00006 -0.00003 -0.00008 -0.00054 D60 -3.14110 0.00000 -0.00005 0.00003 -0.00002 -3.14111 D61 3.14059 -0.00000 -0.00015 -0.00026 -0.00041 3.14018 D62 -0.00004 -0.00000 -0.00014 -0.00021 -0.00034 -0.00039 D63 0.00188 -0.00000 0.00001 -0.00008 -0.00008 0.00180 D64 -3.14074 -0.00000 0.00004 -0.00008 -0.00004 -3.14078 D65 -3.14068 -0.00000 -0.00000 -0.00014 -0.00014 -3.14082 D66 -0.00011 -0.00000 0.00003 -0.00014 -0.00010 -0.00022 D67 -1.07649 0.00002 -0.00465 -0.00241 -0.00706 -1.08355 D68 1.05690 0.00004 -0.00463 -0.00230 -0.00693 1.04997 D69 3.13206 0.00002 -0.00465 -0.00243 -0.00708 3.12498 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.057317 0.001800 NO RMS Displacement 0.008407 0.001200 NO Predicted change in Energy=-1.023586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804458 -0.252645 -0.312014 2 6 0 0.393531 -0.164199 1.135951 3 6 0 1.115215 -0.820478 2.135849 4 6 0 0.744394 -0.732937 3.469952 5 6 0 -0.350363 0.046829 3.856897 6 6 0 -1.091426 0.692325 2.857645 7 6 0 -0.721684 0.581695 1.524056 8 1 0 -1.321207 1.077127 0.767202 9 1 0 -1.980396 1.251301 3.124510 10 7 0 -0.680023 0.090454 5.221142 11 6 0 -1.132655 1.167614 5.736028 12 6 0 -1.544995 1.245155 7.139448 13 6 0 -2.012068 2.455296 7.658955 14 6 0 -2.411171 2.544617 9.004089 15 6 0 -2.344544 1.434250 9.827522 16 6 0 -1.876763 0.220364 9.308897 17 6 0 -1.485529 0.127492 7.989795 18 1 0 -1.123074 -0.803866 7.576191 19 1 0 -1.825999 -0.647031 9.955012 20 1 0 -2.650127 1.496141 10.862963 21 8 0 -2.847180 3.794948 9.368860 22 6 0 -3.254569 3.998922 10.716082 23 1 0 -4.112101 3.368148 10.966231 24 1 0 -2.433711 3.795245 11.409147 25 1 0 -3.540302 5.045883 10.788699 26 8 0 -2.086435 3.560711 6.866278 27 1 0 -2.424869 4.288253 7.407687 28 1 0 -1.220408 2.090525 5.156646 29 1 0 1.300641 -1.260011 4.235506 30 1 0 1.976150 -1.421982 1.863747 31 1 0 -0.064625 -0.297445 -0.972020 32 1 0 1.393230 0.621137 -0.609983 33 1 0 1.415747 -1.137333 -0.498970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507742 0.000000 3 C 2.532003 1.396898 0.000000 4 C 3.812815 2.427783 1.387445 0.000000 5 C 4.336256 2.828685 2.421187 1.398662 0.000000 6 C 3.812359 2.429601 2.771069 2.403441 1.401551 7 C 2.529108 1.396670 2.390518 2.768421 2.422005 8 H 2.729735 2.148766 3.377906 3.853297 3.398568 9 H 4.671933 3.404928 3.853898 3.388364 2.155030 10 N 5.739095 4.231566 3.683980 2.402832 1.404187 11 C 6.507561 5.026299 4.686867 3.502928 2.323633 12 C 7.955352 6.464220 6.031547 4.755980 3.693003 13 C 8.877056 7.429552 7.142500 5.942277 4.797668 14 C 10.244741 8.781323 8.422113 7.164260 6.081074 15 C 10.750443 9.251784 8.730153 7.393033 6.445934 16 C 9.998731 8.491123 7.841423 6.470898 5.664302 17 C 8.620243 7.112744 6.475431 5.112913 4.286718 18 H 8.138981 6.647252 5.882817 4.511504 3.892802 19 H 10.605974 9.106881 8.355845 6.976411 6.312365 20 H 11.826772 10.326440 9.782998 8.434938 7.514944 21 O 11.110211 9.693186 9.450883 8.258224 7.117881 22 C 12.496817 11.064318 10.767638 9.533551 8.432192 23 H 12.825034 11.375966 11.083549 9.828460 8.701980 24 H 12.816269 11.367016 10.949604 9.676548 8.684897 25 H 13.045197 11.653134 11.443769 10.262428 9.122287 26 O 8.627098 7.270615 7.198774 6.163119 4.941425 27 H 9.520614 8.191604 8.150068 7.124769 5.907737 28 H 6.284646 4.884115 4.801489 3.831100 2.573523 29 H 4.684114 3.410410 2.153168 1.083186 2.139391 30 H 2.733889 2.148578 1.084922 2.138200 3.397457 31 H 1.092209 2.161297 3.365179 4.535999 4.849599 32 H 1.094957 2.159731 3.113702 4.347456 4.829386 33 H 1.091467 2.159833 2.670765 4.045564 4.847160 6 7 8 9 10 6 C 0.000000 7 C 1.388310 0.000000 8 H 2.137948 1.085223 0.000000 9 H 1.083485 2.143404 2.453928 0.000000 10 N 2.473382 3.729812 4.606758 2.726611 0.000000 11 C 2.917651 4.272341 4.973225 2.746943 1.276815 12 C 4.341104 5.714074 6.378387 4.038483 2.400294 13 C 5.196945 6.543123 7.062074 4.691674 3.648254 14 C 6.553739 7.915701 8.437289 6.035535 4.830164 15 C 7.120390 8.503416 9.124919 6.715390 5.078894 16 C 6.515993 7.878357 8.602513 6.270584 4.261315 17 C 5.178158 6.526526 7.286608 5.017853 2.883688 18 H 4.950179 6.221674 7.066804 4.977568 2.557804 19 H 7.259897 8.591292 9.361805 7.091070 4.926122 20 H 8.195169 9.579681 10.191466 7.771239 6.139008 21 O 7.423266 8.739775 9.148970 6.798041 5.968535 22 C 8.795898 10.128489 10.547748 8.173427 7.217948 23 H 9.057244 10.412200 10.819336 8.397487 7.451744 24 H 9.195544 10.534370 11.039783 8.678269 7.422419 25 H 9.372944 10.663357 11.004808 8.693213 7.983430 26 O 5.028601 6.267090 6.629667 4.398346 4.089884 27 H 5.950769 7.159366 7.458246 5.269368 5.044500 28 H 2.693884 3.964972 4.506035 2.326255 2.072791 29 H 3.381139 3.851447 4.936136 4.278576 2.591961 30 H 3.855924 3.377635 4.280248 4.938646 4.540354 31 H 4.086600 2.726722 2.548204 4.780204 6.235739 32 H 4.266500 3.004753 3.077781 5.071972 6.211443 33 H 4.571698 3.408269 3.741382 5.510804 6.214450 11 12 13 14 15 11 C 0.000000 12 C 1.464795 0.000000 13 C 2.475711 1.397314 0.000000 14 C 3.769743 2.432231 1.405932 0.000000 15 C 4.275523 2.810833 2.419868 1.383978 0.000000 16 C 3.770461 2.422143 2.781283 2.404298 1.400468 17 C 2.507159 1.405631 2.409434 2.779946 2.413041 18 H 2.696855 2.137112 3.379245 3.861402 3.401418 19 H 4.644728 3.403929 3.864057 3.381316 2.148691 20 H 5.356876 3.892156 3.404815 2.147514 1.081365 21 O 4.799995 3.628692 2.327199 1.373495 2.456808 22 C 6.108990 4.826819 3.643160 2.399425 2.862730 23 H 6.408937 5.073598 4.022624 2.724218 2.856724 24 H 6.386037 5.052039 4.004645 2.710882 2.843199 25 H 6.809348 5.634165 4.340729 3.273545 3.923976 26 O 2.813197 2.393654 1.362282 2.389171 3.654782 27 H 3.768640 3.179084 1.895593 2.364097 3.742645 28 H 1.093228 2.179796 2.649780 4.053015 4.848862 29 H 3.750448 4.775603 6.041321 7.140877 7.198407 30 H 5.600467 6.880778 8.032659 9.271838 9.499904 31 H 6.948740 8.388506 9.266275 10.635147 11.172597 32 H 6.852050 8.311212 9.128830 10.516826 11.116368 33 H 7.119152 8.531569 9.550321 10.886238 11.286685 16 17 18 19 20 16 C 0.000000 17 C 1.379028 0.000000 18 H 2.149271 1.081604 0.000000 19 H 1.082782 2.139599 2.485456 0.000000 20 H 2.154256 3.388892 4.292411 2.469160 0.000000 21 O 3.704450 4.148030 5.228316 4.595385 2.748761 22 C 4.260987 5.054712 6.121189 4.919849 2.578921 23 H 4.201432 5.124442 6.150801 4.729745 2.377486 24 H 4.183421 5.103276 6.128714 4.713559 2.372979 25 H 5.314396 6.020509 7.098081 6.003594 3.660409 26 O 4.143461 3.662018 4.525657 5.226204 4.533618 27 H 4.523576 4.305014 5.258587 5.586103 4.448097 28 H 4.601031 3.456953 3.773748 5.557452 5.912651 29 H 6.166580 4.876740 4.152426 6.547089 8.193176 30 H 8.542394 7.205037 6.528344 8.973598 10.531086 31 H 10.452236 9.083704 8.628366 11.073603 12.246167 32 H 10.451682 9.082243 8.681928 11.117141 12.196019 33 H 10.434472 9.059598 8.471425 10.956051 12.351520 21 22 23 24 25 21 O 0.000000 22 C 1.422174 0.000000 23 H 2.081772 1.093531 0.000000 24 H 2.081760 1.093448 1.787617 0.000000 25 H 2.015241 1.087678 1.781366 1.781458 0.000000 26 O 2.626122 4.046920 4.577119 4.562156 4.439015 27 H 2.065889 3.423098 4.044327 4.031726 3.639978 28 H 4.826405 6.219897 6.614036 6.593325 6.770233 29 H 8.313144 9.508111 9.798994 9.537406 10.302590 30 H 10.334776 11.623702 11.952713 11.738014 12.325554 31 H 11.464035 12.854814 13.127851 13.253527 13.377070 32 H 11.297410 12.700048 13.109671 13.006918 13.185146 33 H 11.826834 13.189782 13.502121 13.451836 13.791520 26 27 28 29 30 26 O 0.000000 27 H 0.967976 0.000000 28 H 2.415427 3.368667 0.000000 29 H 6.452334 7.397661 4.293051 0.000000 30 H 8.145989 9.094560 5.779176 2.471393 0.000000 31 H 8.967274 9.839658 6.678233 5.468895 3.670275 32 H 8.754636 9.607739 6.499556 5.198659 3.260901 33 H 9.411895 10.329691 7.025267 4.737463 2.444894 31 32 33 31 H 0.000000 32 H 1.760740 0.000000 33 H 1.766547 1.762114 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532677 -0.747785 -0.082673 2 6 0 5.084223 -0.333943 -0.019402 3 6 0 4.644464 0.857461 -0.601202 4 6 0 3.310489 1.235777 -0.552293 5 6 0 2.357052 0.413210 0.056473 6 6 0 2.793416 -0.774180 0.659828 7 6 0 4.134068 -1.132699 0.620818 8 1 0 4.449999 -2.048606 1.109706 9 1 0 2.085306 -1.398062 1.192078 10 7 0 1.023975 0.853782 0.079793 11 6 0 0.069887 0.012444 -0.030318 12 6 0 -1.335937 0.416582 0.046869 13 6 0 -2.341958 -0.541501 -0.103083 14 6 0 -3.695527 -0.168182 -0.031463 15 6 0 -4.044955 1.152912 0.187646 16 6 0 -3.038273 2.114793 0.338259 17 6 0 -1.709234 1.753206 0.270219 18 1 0 -0.921766 2.485645 0.385530 19 1 0 -3.314202 3.147639 0.510040 20 1 0 -5.084131 1.446662 0.243990 21 8 0 -4.567046 -1.216928 -0.196004 22 6 0 -5.962348 -0.943868 -0.162130 23 1 0 -6.259578 -0.540893 0.810020 24 1 0 -6.244063 -0.242725 -0.952487 25 1 0 -6.459490 -1.897026 -0.327610 26 8 0 -2.020758 -1.847637 -0.319070 27 1 0 -2.847793 -2.344001 -0.400395 28 1 0 0.256495 -1.050804 -0.203028 29 1 0 2.982981 2.170211 -0.991455 30 1 0 5.361871 1.507760 -1.090583 31 1 0 6.849881 -1.234809 0.842048 32 1 0 6.705934 -1.457057 -0.898667 33 1 0 7.184893 0.110756 -0.252442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4456862 0.1478672 0.1364831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7141957324 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000264 0.000007 0.000004 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046690704 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0041 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 0.000005325 0.000017872 -0.000031623 2 6 -0.000016333 0.000007764 0.000054117 3 6 0.000033253 0.000000631 -0.000062169 4 6 -0.000070594 0.000105145 0.000106577 5 6 0.000102633 -0.000020885 -0.000435613 6 6 0.000022974 -0.000080088 0.000239659 7 6 0.000002433 -0.000025601 -0.000046244 8 1 0.000010467 -0.000003830 0.000001110 9 1 0.000008830 -0.000003991 -0.000030715 10 7 -0.000121897 0.000100455 0.000236142 11 6 0.000045417 -0.000104337 -0.000061478 12 6 -0.000050827 0.000089690 0.000094797 13 6 0.000049150 -0.000114560 -0.000131333 14 6 -0.000139759 0.000027982 0.000164575 15 6 -0.000007316 0.000107796 -0.000025207 16 6 0.000026918 -0.000068864 -0.000019572 17 6 0.000005387 -0.000005072 -0.000053321 18 1 0.000000584 0.000010590 0.000016647 19 1 -0.000008130 0.000013676 -0.000000133 20 1 0.000003656 -0.000023858 -0.000006793 21 8 0.000154970 -0.000042596 0.000060965 22 6 -0.000040859 -0.000022111 -0.000095256 23 1 0.000024818 -0.000009303 0.000012337 24 1 0.000014671 0.000029964 -0.000000701 25 1 -0.000026550 -0.000021728 -0.000016317 26 8 0.000014127 0.000059722 0.000051801 27 1 -0.000016896 -0.000022119 -0.000047155 28 1 0.000002491 0.000022478 0.000016234 29 1 -0.000015159 -0.000009823 -0.000009298 30 1 -0.000014215 -0.000003276 -0.000000811 31 1 0.000008139 0.000009065 0.000005539 32 1 0.000007081 -0.000015795 0.000021822 33 1 -0.000014792 -0.000004993 -0.000008584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435613 RMS 0.000076668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207139 RMS 0.000035563 Search for a local minimum. Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.35D-06 DEPred=-1.02D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 2.6453D+00 2.3359D-01 Trust test= 1.32D+00 RLast= 7.79D-02 DXMaxT set to 1.57D+00 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00015 0.00516 0.00804 0.01906 0.02070 Eigenvalues --- 0.02160 0.02621 0.02643 0.02689 0.02761 Eigenvalues --- 0.02768 0.02780 0.02828 0.02833 0.02840 Eigenvalues --- 0.02841 0.02850 0.02854 0.02857 0.02871 Eigenvalues --- 0.02887 0.02889 0.02989 0.03104 0.03377 Eigenvalues --- 0.04783 0.07049 0.07118 0.10240 0.10635 Eigenvalues --- 0.15605 0.15728 0.15946 0.15978 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16075 0.16144 0.16391 0.16565 0.16784 Eigenvalues --- 0.21468 0.22037 0.22080 0.22503 0.23221 Eigenvalues --- 0.23435 0.24538 0.24936 0.24968 0.25021 Eigenvalues --- 0.25442 0.26126 0.27141 0.31224 0.31519 Eigenvalues --- 0.31965 0.32085 0.32130 0.32185 0.32359 Eigenvalues --- 0.32666 0.33052 0.33203 0.33231 0.33248 Eigenvalues --- 0.33284 0.33306 0.33578 0.34307 0.42191 Eigenvalues --- 0.45977 0.46482 0.49968 0.50308 0.50937 Eigenvalues --- 0.51882 0.52400 0.53310 0.53516 0.55601 Eigenvalues --- 0.55821 0.56385 0.56596 0.56905 0.57242 Eigenvalues --- 0.59658 0.68328 0.83701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.79474450D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.98809 -2.00000 0.63733 0.37458 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01073231 RMS(Int)= 0.00019664 Iteration 2 RMS(Cart)= 0.00020357 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84922 0.00001 -0.00003 -0.00005 -0.00008 2.84914 R2 2.06398 -0.00001 -0.00009 -0.00015 -0.00024 2.06373 R3 2.06917 -0.00002 0.00006 0.00007 0.00013 2.06930 R4 2.06257 -0.00000 0.00007 0.00012 0.00019 2.06276 R5 2.63975 -0.00003 0.00009 0.00018 0.00026 2.64002 R6 2.63932 -0.00003 -0.00011 -0.00016 -0.00027 2.63905 R7 2.62189 0.00004 -0.00014 -0.00023 -0.00037 2.62153 R8 2.05021 -0.00001 0.00002 0.00004 0.00006 2.05027 R9 2.64309 -0.00011 0.00008 0.00024 0.00032 2.64340 R10 2.04692 -0.00001 0.00001 0.00001 0.00002 2.04694 R11 2.64855 -0.00018 -0.00008 -0.00004 -0.00011 2.64843 R12 2.65353 0.00021 -0.00001 -0.00023 -0.00024 2.65329 R13 2.62353 0.00003 0.00003 0.00010 0.00013 2.62366 R14 2.04749 -0.00002 0.00001 0.00001 0.00002 2.04751 R15 2.05077 -0.00001 -0.00001 -0.00003 -0.00003 2.05074 R16 2.41283 -0.00009 0.00001 0.00004 0.00005 2.41288 R17 2.76806 0.00000 0.00026 0.00017 0.00043 2.76850 R18 2.06590 0.00001 -0.00003 -0.00002 -0.00005 2.06585 R19 2.64054 -0.00010 -0.00006 -0.00001 -0.00007 2.64047 R20 2.65626 -0.00003 -0.00011 -0.00006 -0.00017 2.65609 R21 2.65683 0.00007 -0.00002 -0.00003 -0.00004 2.65679 R22 2.57434 0.00003 -0.00005 -0.00003 -0.00007 2.57427 R23 2.61534 -0.00006 -0.00007 -0.00002 -0.00009 2.61525 R24 2.59553 -0.00011 0.00014 0.00013 0.00028 2.59580 R25 2.64650 0.00005 -0.00004 -0.00003 -0.00007 2.64643 R26 2.04348 -0.00001 0.00001 -0.00000 0.00001 2.04349 R27 2.60599 -0.00000 0.00002 -0.00000 0.00002 2.60600 R28 2.04616 -0.00001 0.00001 0.00001 0.00002 2.04618 R29 2.04394 -0.00002 0.00001 0.00001 0.00002 2.04395 R30 2.68752 -0.00009 0.00013 0.00013 0.00026 2.68778 R31 2.06647 -0.00001 -0.00001 -0.00001 -0.00002 2.06645 R32 2.06632 0.00000 -0.00004 -0.00003 -0.00007 2.06625 R33 2.05541 -0.00001 0.00001 0.00001 0.00002 2.05543 R34 1.82921 -0.00004 0.00001 0.00002 0.00004 1.82925 A1 1.94536 0.00000 0.00002 -0.00002 0.00000 1.94536 A2 1.94022 -0.00002 -0.00010 -0.00012 -0.00021 1.94001 A3 1.94409 0.00001 0.00010 0.00015 0.00025 1.94434 A4 1.87146 0.00001 0.00011 0.00021 0.00032 1.87178 A5 1.88483 -0.00001 0.00010 0.00015 0.00025 1.88507 A6 1.87450 0.00000 -0.00023 -0.00038 -0.00061 1.87389 A7 2.11654 0.00001 -0.00023 -0.00040 -0.00063 2.11591 A8 2.11275 -0.00001 0.00022 0.00040 0.00062 2.11338 A9 2.05389 -0.00000 0.00001 -0.00001 -0.00000 2.05389 A10 2.11830 -0.00003 -0.00002 -0.00001 -0.00003 2.11826 A11 2.08394 0.00002 -0.00000 0.00001 0.00001 2.08395 A12 2.08086 0.00002 0.00002 -0.00000 0.00002 2.08088 A13 2.10643 -0.00001 0.00001 0.00007 0.00008 2.10651 A14 2.10789 0.00000 0.00002 0.00002 0.00004 2.10793 A15 2.06883 0.00000 -0.00003 -0.00009 -0.00012 2.06871 A16 2.06392 0.00007 -0.00001 -0.00010 -0.00011 2.06381 A17 2.05993 -0.00001 -0.00008 -0.00010 -0.00018 2.05976 A18 2.15825 -0.00006 0.00008 0.00020 0.00027 2.15852 A19 2.10289 -0.00002 -0.00001 0.00001 0.00000 2.10289 A20 2.08958 0.00004 -0.00005 -0.00006 -0.00011 2.08946 A21 2.09003 -0.00002 0.00005 0.00004 0.00009 2.09012 A22 2.12015 -0.00001 0.00001 0.00003 0.00004 2.12020 A23 2.08418 -0.00000 -0.00005 -0.00006 -0.00010 2.08408 A24 2.07878 0.00001 0.00003 0.00002 0.00005 2.07884 A25 2.09581 0.00002 -0.00008 0.00005 -0.00003 2.09577 A26 2.13035 -0.00001 -0.00005 -0.00005 -0.00010 2.13026 A27 2.12579 0.00003 0.00003 0.00000 0.00004 2.12583 A28 2.02693 -0.00002 0.00002 0.00004 0.00006 2.02699 A29 2.08996 -0.00000 -0.00003 -0.00003 -0.00006 2.08990 A30 2.12423 -0.00003 -0.00005 -0.00003 -0.00008 2.12415 A31 2.06900 0.00003 0.00008 0.00006 0.00014 2.06914 A32 2.10090 0.00000 -0.00007 -0.00005 -0.00012 2.10078 A33 2.09979 0.00001 0.00004 0.00003 0.00007 2.09986 A34 2.08250 -0.00001 0.00002 0.00002 0.00004 2.08254 A35 2.09973 -0.00001 0.00003 0.00002 0.00004 2.09977 A36 1.98454 -0.00006 -0.00004 -0.00007 -0.00010 1.98444 A37 2.19892 0.00007 0.00001 0.00005 0.00006 2.19898 A38 2.08422 -0.00000 0.00001 0.00000 0.00002 2.08423 A39 2.10620 0.00003 0.00003 0.00003 0.00006 2.10626 A40 2.09277 -0.00002 -0.00004 -0.00003 -0.00008 2.09270 A41 2.10292 -0.00001 -0.00002 -0.00000 -0.00002 2.10290 A42 2.08178 -0.00001 -0.00000 0.00000 0.00000 2.08178 A43 2.09848 0.00001 0.00002 -0.00000 0.00002 2.09851 A44 2.10961 -0.00001 -0.00003 -0.00002 -0.00005 2.10955 A45 2.05728 0.00002 0.00003 0.00001 0.00005 2.05733 A46 2.11629 -0.00000 -0.00000 0.00001 0.00001 2.11630 A47 2.06358 0.00004 -0.00007 0.00006 -0.00002 2.06356 A48 1.93756 0.00002 -0.00009 -0.00007 -0.00016 1.93741 A49 1.93764 -0.00000 0.00006 -0.00001 0.00005 1.93769 A50 1.85100 -0.00002 -0.00009 -0.00001 -0.00009 1.85091 A51 1.91374 0.00000 0.00010 0.00007 0.00017 1.91391 A52 1.91129 -0.00000 0.00009 0.00007 0.00016 1.91145 A53 1.91154 0.00000 -0.00008 -0.00007 -0.00015 1.91139 A54 1.87918 0.00004 -0.00008 -0.00000 -0.00008 1.87910 D1 2.49407 0.00002 0.01552 0.02564 0.04116 2.53523 D2 -0.65097 0.00001 0.01509 0.02510 0.04019 -0.61078 D3 -1.70226 0.00002 0.01560 0.02582 0.04142 -1.66084 D4 1.43589 0.00001 0.01518 0.02527 0.04045 1.47634 D5 0.38760 0.00001 0.01531 0.02536 0.04067 0.42827 D6 -2.75744 0.00001 0.01489 0.02482 0.03970 -2.71774 D7 3.13367 -0.00001 -0.00060 -0.00072 -0.00132 3.13235 D8 -0.02202 -0.00001 -0.00066 -0.00081 -0.00147 -0.02349 D9 -0.00459 -0.00001 -0.00019 -0.00020 -0.00038 -0.00497 D10 3.12291 -0.00001 -0.00025 -0.00029 -0.00054 3.12237 D11 -3.11745 0.00001 0.00064 0.00075 0.00139 -3.11606 D12 0.03709 0.00000 0.00078 0.00094 0.00172 0.03881 D13 0.02082 0.00000 0.00023 0.00023 0.00046 0.02127 D14 -3.10783 0.00000 0.00037 0.00041 0.00078 -3.10705 D15 -0.02777 0.00001 -0.00007 -0.00003 -0.00010 -0.02787 D16 3.12260 -0.00000 -0.00014 -0.00007 -0.00020 3.12240 D17 3.12789 0.00001 -0.00000 0.00006 0.00006 3.12795 D18 -0.00493 -0.00000 -0.00008 0.00003 -0.00005 -0.00498 D19 0.04314 0.00000 0.00028 0.00022 0.00050 0.04364 D20 3.13647 0.00000 0.00009 0.00014 0.00023 3.13671 D21 -3.10704 0.00001 0.00035 0.00026 0.00061 -3.10643 D22 -0.01370 0.00001 0.00016 0.00017 0.00034 -0.01337 D23 -0.02708 -0.00001 -0.00024 -0.00019 -0.00043 -0.02751 D24 3.07472 -0.00000 -0.00051 -0.00051 -0.00103 3.07370 D25 -3.11749 -0.00001 -0.00004 -0.00009 -0.00013 -3.11762 D26 -0.01569 -0.00000 -0.00031 -0.00041 -0.00072 -0.01641 D27 2.52652 -0.00003 -0.00028 0.00107 0.00079 2.52732 D28 -0.66614 -0.00003 -0.00048 0.00097 0.00049 -0.66565 D29 -0.00488 0.00000 -0.00001 -0.00003 -0.00005 -0.00493 D30 3.12380 0.00001 -0.00015 -0.00022 -0.00037 3.12343 D31 -3.10667 -0.00000 0.00026 0.00029 0.00055 -3.10612 D32 0.02201 0.00000 0.00012 0.00011 0.00023 0.02224 D33 3.09416 -0.00000 -0.00006 -0.00013 -0.00019 3.09397 D34 -0.06385 -0.00001 -0.00022 -0.00019 -0.00042 -0.06426 D35 3.12241 -0.00000 0.00008 0.00030 0.00038 3.12279 D36 -0.01969 -0.00001 0.00018 0.00038 0.00056 -0.01913 D37 -0.00364 0.00001 0.00023 0.00036 0.00059 -0.00305 D38 3.13744 0.00000 0.00033 0.00044 0.00077 3.13821 D39 -3.14151 -0.00000 0.00027 0.00022 0.00048 -3.14103 D40 0.00111 -0.00000 0.00027 0.00023 0.00050 0.00162 D41 0.00058 0.00000 0.00017 0.00013 0.00031 0.00088 D42 -3.13998 -0.00000 0.00018 0.00014 0.00032 -3.13966 D43 3.14030 0.00000 -0.00011 -0.00009 -0.00020 3.14010 D44 -0.00034 0.00000 -0.00009 -0.00010 -0.00019 -0.00053 D45 -0.00180 0.00000 -0.00001 -0.00000 -0.00002 -0.00182 D46 3.14074 0.00000 0.00001 -0.00002 -0.00001 3.14073 D47 0.00065 -0.00000 -0.00025 -0.00021 -0.00046 0.00019 D48 -3.14054 -0.00000 -0.00026 -0.00010 -0.00035 -3.14090 D49 3.14122 -0.00000 -0.00026 -0.00022 -0.00048 3.14074 D50 0.00003 -0.00000 -0.00027 -0.00011 -0.00037 -0.00035 D51 -3.13547 -0.00003 0.00053 0.00059 0.00113 -3.13434 D52 0.00715 -0.00003 0.00054 0.00061 0.00115 0.00830 D53 -0.00067 0.00000 0.00016 0.00015 0.00032 -0.00036 D54 -3.14139 0.00000 0.00034 0.00033 0.00067 -3.14072 D55 3.14046 0.00000 0.00017 0.00002 0.00020 3.14066 D56 -0.00026 0.00000 0.00035 0.00020 0.00055 0.00030 D57 -3.12451 -0.00001 0.00057 0.00200 0.00257 -3.12193 D58 0.01751 -0.00002 0.00056 0.00213 0.00269 0.02020 D59 -0.00054 0.00000 -0.00000 -0.00003 -0.00003 -0.00057 D60 -3.14111 0.00000 0.00002 0.00001 0.00003 -3.14109 D61 3.14018 -0.00000 -0.00018 -0.00020 -0.00038 3.13980 D62 -0.00039 -0.00000 -0.00016 -0.00017 -0.00033 -0.00071 D63 0.00180 -0.00000 -0.00007 -0.00005 -0.00012 0.00168 D64 -3.14078 -0.00000 -0.00009 -0.00004 -0.00013 -3.14091 D65 -3.14082 -0.00000 -0.00009 -0.00008 -0.00018 -3.14100 D66 -0.00022 -0.00000 -0.00011 -0.00007 -0.00018 -0.00040 D67 -1.08355 0.00005 -0.00197 -0.00231 -0.00428 -1.08783 D68 1.04997 0.00007 -0.00186 -0.00227 -0.00413 1.04584 D69 3.12498 0.00006 -0.00198 -0.00235 -0.00434 3.12064 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.076114 0.001800 NO RMS Displacement 0.010733 0.001200 NO Predicted change in Energy=-7.201513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805345 -0.252226 -0.311764 2 6 0 0.393069 -0.164401 1.135811 3 6 0 1.115919 -0.819401 2.135898 4 6 0 0.745424 -0.731646 3.469877 5 6 0 -0.350198 0.047163 3.856907 6 6 0 -1.092561 0.690826 2.857521 7 6 0 -0.723075 0.579885 1.523813 8 1 0 -1.323771 1.073570 0.766774 9 1 0 -1.982607 1.248115 3.124367 10 7 0 -0.679052 0.091076 5.221208 11 6 0 -1.133482 1.167741 5.735612 12 6 0 -1.545351 1.245296 7.139409 13 6 0 -2.014878 2.454725 7.658263 14 6 0 -2.412930 2.544103 9.003681 15 6 0 -2.343335 1.434472 9.827784 16 6 0 -1.873239 0.221292 9.309698 17 6 0 -1.482683 0.128401 7.990388 18 1 0 -1.118332 -0.802404 7.577184 19 1 0 -1.820180 -0.645564 9.956368 20 1 0 -2.648680 1.496236 10.863308 21 8 0 -2.851278 3.793932 9.367918 22 6 0 -3.254909 3.998916 10.716263 23 1 0 -4.112575 3.369267 10.968723 24 1 0 -2.432515 3.794601 11.407258 25 1 0 -3.539039 5.046303 10.789177 26 8 0 -2.092704 3.559272 6.864774 27 1 0 -2.431451 4.286650 7.406243 28 1 0 -1.223054 2.090160 5.155773 29 1 0 1.302378 -1.257813 4.235554 30 1 0 1.977429 -1.420144 1.863804 31 1 0 -0.062435 -0.257168 -0.974765 32 1 0 1.427664 0.602118 -0.597944 33 1 0 1.384226 -1.156848 -0.506886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507699 0.000000 3 C 2.531638 1.397036 0.000000 4 C 3.812380 2.427712 1.387252 0.000000 5 C 4.336212 2.828705 2.421220 1.398829 0.000000 6 C 3.812579 2.429567 2.771084 2.403454 1.401491 7 C 2.529391 1.396526 2.390512 2.768351 2.422015 8 H 2.730223 2.148558 3.377858 3.853198 3.398570 9 H 4.672333 3.404907 3.853901 3.388360 2.154915 10 N 5.738909 4.231452 3.683752 2.402741 1.404062 11 C 6.507389 5.026245 4.686841 3.503073 2.323524 12 C 7.955396 6.464357 6.031622 4.756198 3.693066 13 C 8.877081 7.429698 7.142710 5.942626 4.797689 14 C 10.244718 8.781401 8.422136 7.164406 6.081024 15 C 10.750329 9.251741 8.729920 7.392935 6.445820 16 C 9.998578 8.491016 7.841015 6.470626 5.664177 17 C 8.620074 7.112623 6.475038 5.112648 4.286582 18 H 8.138718 6.647005 5.882156 4.510938 3.892589 19 H 10.605783 9.106713 8.355277 6.975981 6.312222 20 H 11.826650 10.326382 9.782744 8.434822 7.514818 21 O 11.110289 9.693388 9.451116 8.258572 7.117929 22 C 12.497010 11.064629 10.767682 9.533677 8.432346 23 H 12.827725 11.378655 11.086067 9.831090 8.704584 24 H 12.813899 11.364869 10.947078 9.674101 8.682576 25 H 13.045267 11.653343 11.443529 10.262236 9.122306 26 O 8.627219 7.270889 7.199327 6.163787 4.941507 27 H 9.520813 8.191953 8.150591 7.125364 5.907847 28 H 6.284516 4.884158 4.801665 3.831415 2.573473 29 H 4.683626 3.410396 2.153028 1.083195 2.139473 30 H 2.733297 2.148735 1.084955 2.138068 3.397543 31 H 1.092079 2.161161 3.373551 4.542312 4.849791 32 H 1.095027 2.159594 3.097062 4.334922 4.828506 33 H 1.091566 2.160045 2.677717 4.050124 4.847738 6 7 8 9 10 6 C 0.000000 7 C 1.388382 0.000000 8 H 2.138030 1.085205 0.000000 9 H 1.083494 2.143531 2.454134 0.000000 10 N 2.473400 3.729826 4.606836 2.726671 0.000000 11 C 2.917625 4.272384 4.973372 2.747012 1.276843 12 C 4.341316 5.714353 6.378798 4.038783 2.400457 13 C 5.197031 6.543336 7.062424 4.691818 3.648356 14 C 6.553876 7.915945 8.437735 6.035817 4.830194 15 C 7.120535 8.503617 9.125331 6.715702 5.078887 16 C 6.516173 7.878545 8.602898 6.270937 4.261313 17 C 5.178305 6.526671 7.286920 5.018151 2.883674 18 H 4.950315 6.221756 7.067048 4.977868 2.557713 19 H 7.260096 8.591469 9.362184 7.091448 4.926109 20 H 8.195293 9.579866 10.191861 7.771514 6.138990 21 O 7.423451 8.740099 9.149498 6.798360 5.968660 22 C 8.796536 10.129220 10.548899 8.174506 7.218164 23 H 9.060140 10.415166 10.822542 8.400593 7.454498 24 H 9.193851 10.532761 11.038714 8.677170 7.420104 25 H 9.373719 10.664217 11.006298 8.694713 7.983488 26 O 5.028553 6.267256 6.629900 4.398205 4.090001 27 H 5.950921 7.159724 7.458779 5.269594 5.044614 28 H 2.693906 3.965103 4.506319 2.326493 2.072814 29 H 3.381109 3.851381 4.936035 4.278497 2.591733 30 H 3.855970 3.377637 4.280188 4.938675 4.540136 31 H 4.079983 2.716614 2.528792 4.770306 6.236310 32 H 4.277808 3.021262 3.107269 5.089485 6.209827 33 H 4.568107 3.403042 3.732321 5.505035 6.214941 11 12 13 14 15 11 C 0.000000 12 C 1.465025 0.000000 13 C 2.475837 1.397277 0.000000 14 C 3.769831 2.432098 1.405910 0.000000 15 C 4.275601 2.810680 2.419840 1.383933 0.000000 16 C 3.770557 2.422034 2.781281 2.404239 1.400432 17 C 2.507226 1.405541 2.409423 2.779881 2.413000 18 H 2.696866 2.137070 3.379239 3.861345 3.401389 19 H 4.644826 3.403842 3.864063 3.381263 2.148668 20 H 5.356958 3.892008 3.404809 2.147514 1.081370 21 O 4.800140 3.628669 2.327222 1.373641 2.456935 22 C 6.109246 4.826893 3.643291 2.399656 2.862994 23 H 6.411486 5.075976 4.024409 2.726001 2.859263 24 H 6.383999 5.049806 4.003080 2.709485 2.841285 25 H 6.809439 5.634115 4.340734 3.273702 3.924195 26 O 2.813278 2.393638 1.362242 2.389149 3.654725 27 H 3.768730 3.179026 1.895520 2.364026 3.742532 28 H 1.093203 2.180019 2.649971 4.053179 4.848984 29 H 3.750587 4.775719 6.041693 7.140946 7.198101 30 H 5.600519 6.880884 8.032986 9.271911 9.499621 31 H 6.943102 8.384286 9.257189 10.627385 11.169566 32 H 6.855168 8.313792 9.134998 10.522008 11.117961 33 H 7.121191 8.533379 9.553377 10.888816 11.287828 16 17 18 19 20 16 C 0.000000 17 C 1.379037 0.000000 18 H 2.149289 1.081613 0.000000 19 H 1.082791 2.139627 2.485499 0.000000 20 H 2.154181 3.388833 4.292356 2.469060 0.000000 21 O 3.704551 4.148102 5.228396 4.595493 2.748935 22 C 4.261207 5.054905 6.121393 4.920069 2.579253 23 H 4.204371 5.127380 6.153931 4.732737 2.379568 24 H 4.181038 5.100804 6.126091 4.711167 2.371727 25 H 5.314553 6.020596 7.098175 6.003781 3.660766 26 O 4.143420 3.661967 4.525609 5.226171 4.533597 27 H 4.523481 4.304930 5.258514 5.586011 4.448022 28 H 4.601141 3.457014 3.773741 5.557558 5.912792 29 H 6.165974 4.876159 4.151352 6.546215 8.192848 30 H 8.541855 7.204540 6.527484 8.972814 10.530775 31 H 10.453617 9.085138 8.634120 11.078365 12.243490 32 H 10.449994 9.080417 8.676837 11.112997 12.197390 33 H 10.434351 9.059509 8.469983 10.954877 12.352510 21 22 23 24 25 21 O 0.000000 22 C 1.422312 0.000000 23 H 2.081775 1.093520 0.000000 24 H 2.081891 1.093412 1.787687 0.000000 25 H 2.015298 1.087688 1.781468 1.781341 0.000000 26 O 2.626067 4.046971 4.578032 4.561251 4.438929 27 H 2.065719 3.423026 4.044630 4.031157 3.639789 28 H 4.826605 6.220196 6.616331 6.591584 6.770363 29 H 8.313491 9.507978 9.801385 9.534655 10.301998 30 H 10.335120 11.623665 11.955172 11.735360 12.325122 31 H 11.452516 12.844698 13.122559 13.241925 13.364277 32 H 11.305548 12.707321 13.120181 13.008374 13.194145 33 H 11.830531 13.193277 13.505189 13.454783 13.795603 26 27 28 29 30 26 O 0.000000 27 H 0.967997 0.000000 28 H 2.415629 3.368889 0.000000 29 H 6.453192 7.398366 4.293429 0.000000 30 H 8.146794 9.095293 5.779479 2.471284 0.000000 31 H 8.952406 9.823432 6.666369 5.478269 3.683889 32 H 8.765267 9.619540 6.507368 5.180516 3.232954 33 H 9.416592 10.334828 7.028988 4.744221 2.457924 31 32 33 31 H 0.000000 32 H 1.760898 0.000000 33 H 1.766681 1.761857 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532612 -0.747687 -0.084775 2 6 0 5.084270 -0.333946 -0.019349 3 6 0 4.644419 0.857926 -0.600453 4 6 0 3.310597 1.236043 -0.551328 5 6 0 2.357008 0.412920 0.056834 6 6 0 2.793547 -0.774518 0.659827 7 6 0 4.134317 -1.132856 0.620665 8 1 0 4.450505 -2.048644 1.109570 9 1 0 2.085562 -1.398290 1.192393 10 7 0 1.024060 0.853493 0.079996 11 6 0 0.069964 0.012108 -0.029989 12 6 0 -1.336044 0.416417 0.047308 13 6 0 -2.342062 -0.541707 -0.102046 14 6 0 -3.695557 -0.168116 -0.030891 15 6 0 -4.044841 1.153057 0.187681 16 6 0 -3.038102 2.114896 0.337851 17 6 0 -1.709095 1.753136 0.269931 18 1 0 -0.921537 2.485562 0.384786 19 1 0 -3.313943 3.147840 0.509242 20 1 0 -5.083970 1.446940 0.244284 21 8 0 -4.567212 -1.216977 -0.195203 22 6 0 -5.962610 -0.943259 -0.164966 23 1 0 -6.262415 -0.542220 0.807181 24 1 0 -6.241655 -0.240434 -0.954726 25 1 0 -6.459638 -1.895855 -0.334048 26 8 0 -2.021000 -1.848015 -0.316947 27 1 0 -2.848142 -2.344119 -0.399021 28 1 0 0.256535 -1.051097 -0.202846 29 1 0 2.983000 2.170822 -0.989714 30 1 0 5.361844 1.508677 -1.089280 31 1 0 6.839841 -1.271724 0.822767 32 1 0 6.712732 -1.424023 -0.926921 33 1 0 7.188018 0.115561 -0.214235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4457242 0.1478648 0.1364779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7072725310 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.54D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000353 0.000008 0.000008 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046692854 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0041 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 0.000013443 0.000026633 -0.000050778 2 6 -0.000034363 0.000036635 0.000048826 3 6 0.000052478 -0.000020198 -0.000071145 4 6 -0.000059270 0.000115361 0.000136063 5 6 0.000124230 -0.000026025 -0.000550622 6 6 0.000005122 -0.000111566 0.000376517 7 6 0.000017545 -0.000044320 -0.000124130 8 1 0.000017828 0.000005086 0.000008237 9 1 0.000021823 0.000011942 -0.000044218 10 7 -0.000193550 0.000142475 0.000290602 11 6 0.000036759 -0.000144667 0.000069156 12 6 0.000004186 0.000105633 -0.000104394 13 6 0.000049206 -0.000130499 -0.000103466 14 6 -0.000190576 0.000146696 0.000169771 15 6 -0.000028135 0.000097926 0.000014035 16 6 0.000031483 -0.000097664 -0.000024535 17 6 0.000005571 -0.000044826 -0.000016480 18 1 -0.000002083 0.000016559 0.000017364 19 1 -0.000007009 0.000018242 -0.000004123 20 1 0.000012936 -0.000010929 -0.000005071 21 8 0.000191418 -0.000107827 0.000117874 22 6 -0.000029412 -0.000016046 -0.000184350 23 1 0.000027979 -0.000013796 0.000031074 24 1 0.000027492 0.000019413 0.000001552 25 1 -0.000051818 -0.000034108 -0.000020731 26 8 0.000024680 0.000091898 0.000056806 27 1 -0.000017405 -0.000030993 -0.000062340 28 1 -0.000010205 0.000029503 0.000008285 29 1 -0.000012740 -0.000002737 -0.000012761 30 1 -0.000018072 -0.000000397 0.000003765 31 1 0.000009382 0.000003088 0.000010260 32 1 0.000000039 -0.000025782 0.000027264 33 1 -0.000018963 -0.000004709 -0.000008308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550622 RMS 0.000100777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272000 RMS 0.000047732 Search for a local minimum. Step number 23 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.15D-06 DEPred=-7.20D-07 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 2.6453D+00 2.9974D-01 Trust test= 2.98D+00 RLast= 9.99D-02 DXMaxT set to 1.57D+00 ITU= 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00442 0.00793 0.01892 0.01938 Eigenvalues --- 0.02104 0.02640 0.02673 0.02730 0.02767 Eigenvalues --- 0.02773 0.02807 0.02832 0.02834 0.02840 Eigenvalues --- 0.02842 0.02850 0.02855 0.02864 0.02872 Eigenvalues --- 0.02887 0.02889 0.02983 0.03197 0.03368 Eigenvalues --- 0.04851 0.07053 0.07120 0.10259 0.10684 Eigenvalues --- 0.15715 0.15784 0.15929 0.15978 0.15992 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16016 Eigenvalues --- 0.16077 0.16148 0.16335 0.16579 0.16835 Eigenvalues --- 0.21005 0.21995 0.22059 0.22430 0.23155 Eigenvalues --- 0.23547 0.24736 0.24928 0.24981 0.25068 Eigenvalues --- 0.25465 0.26225 0.27238 0.31238 0.31246 Eigenvalues --- 0.31980 0.32088 0.32129 0.32189 0.32350 Eigenvalues --- 0.32668 0.33064 0.33202 0.33231 0.33248 Eigenvalues --- 0.33286 0.33313 0.33586 0.34115 0.41401 Eigenvalues --- 0.45200 0.47781 0.49997 0.50329 0.50813 Eigenvalues --- 0.52136 0.52532 0.53370 0.53683 0.55482 Eigenvalues --- 0.56247 0.56334 0.56602 0.56969 0.57224 Eigenvalues --- 0.59786 0.74544 0.86985 Eigenvalue 1 is 5.42D-05 Eigenvector: D3 D1 D5 D4 D2 1 0.41413 0.41122 0.40687 0.40521 0.40230 D6 D69 D67 D68 D58 1 0.39796 -0.04299 -0.04297 -0.04228 0.03398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.61040616D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.41065 -2.00000 0.58935 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02518856 RMS(Int)= 0.00109945 Iteration 2 RMS(Cart)= 0.00113940 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 0.00002 -0.00005 -0.00007 -0.00013 2.84901 R2 2.06373 -0.00001 -0.00024 -0.00035 -0.00059 2.06315 R3 2.06930 -0.00003 0.00010 0.00013 0.00023 2.06953 R4 2.06276 -0.00000 0.00018 0.00027 0.00045 2.06321 R5 2.64002 -0.00000 0.00024 0.00042 0.00066 2.64068 R6 2.63905 -0.00004 -0.00028 -0.00044 -0.00072 2.63833 R7 2.62153 0.00006 -0.00032 -0.00049 -0.00081 2.62072 R8 2.05027 -0.00002 0.00005 0.00007 0.00012 2.05039 R9 2.64340 -0.00011 0.00023 0.00041 0.00064 2.64404 R10 2.04694 -0.00001 0.00001 0.00001 0.00002 2.04696 R11 2.64843 -0.00024 -0.00025 -0.00033 -0.00058 2.64785 R12 2.65329 0.00027 0.00000 -0.00015 -0.00014 2.65315 R13 2.62366 0.00010 0.00018 0.00033 0.00050 2.62416 R14 2.04751 -0.00002 0.00000 0.00001 0.00001 2.04752 R15 2.05074 -0.00001 -0.00004 -0.00006 -0.00011 2.05063 R16 2.41288 -0.00013 0.00001 0.00002 0.00002 2.41291 R17 2.76850 -0.00013 0.00039 0.00038 0.00077 2.76926 R18 2.06585 0.00002 -0.00003 -0.00003 -0.00006 2.06579 R19 2.64047 -0.00007 -0.00011 -0.00010 -0.00021 2.64026 R20 2.65609 0.00003 -0.00017 -0.00015 -0.00032 2.65577 R21 2.65679 0.00009 -0.00000 -0.00001 -0.00001 2.65677 R22 2.57427 0.00005 -0.00005 -0.00005 -0.00011 2.57416 R23 2.61525 -0.00003 -0.00010 -0.00009 -0.00019 2.61506 R24 2.59580 -0.00020 0.00020 0.00018 0.00039 2.59619 R25 2.64643 0.00008 -0.00004 -0.00004 -0.00008 2.64635 R26 2.04349 -0.00001 0.00000 0.00001 0.00001 2.04351 R27 2.60600 0.00000 0.00002 0.00001 0.00003 2.60603 R28 2.04618 -0.00002 0.00000 0.00001 0.00001 2.04619 R29 2.04395 -0.00002 0.00000 0.00000 0.00001 2.04396 R30 2.68778 -0.00016 0.00020 0.00017 0.00037 2.68815 R31 2.06645 -0.00001 -0.00003 -0.00002 -0.00005 2.06640 R32 2.06625 0.00002 -0.00005 -0.00005 -0.00011 2.06614 R33 2.05543 -0.00002 0.00001 -0.00000 0.00001 2.05544 R34 1.82925 -0.00005 0.00002 0.00002 0.00004 1.82929 A1 1.94536 -0.00000 -0.00000 -0.00006 -0.00006 1.94530 A2 1.94001 -0.00002 -0.00024 -0.00028 -0.00052 1.93949 A3 1.94434 0.00001 0.00025 0.00034 0.00059 1.94493 A4 1.87178 0.00002 0.00034 0.00053 0.00087 1.87265 A5 1.88507 -0.00001 0.00021 0.00027 0.00049 1.88556 A6 1.87389 0.00001 -0.00057 -0.00081 -0.00138 1.87251 A7 2.11591 0.00001 -0.00060 -0.00091 -0.00151 2.11441 A8 2.11338 -0.00000 0.00057 0.00089 0.00146 2.11484 A9 2.05389 -0.00001 0.00002 0.00001 0.00003 2.05392 A10 2.11826 -0.00004 -0.00007 -0.00006 -0.00013 2.11813 A11 2.08395 0.00002 0.00003 0.00004 0.00007 2.08402 A12 2.08088 0.00002 0.00004 0.00002 0.00006 2.08094 A13 2.10651 -0.00001 0.00005 0.00006 0.00011 2.10663 A14 2.10793 0.00000 0.00005 0.00006 0.00011 2.10804 A15 2.06871 0.00001 -0.00010 -0.00012 -0.00022 2.06849 A16 2.06381 0.00008 -0.00000 -0.00004 -0.00005 2.06376 A17 2.05976 0.00001 -0.00018 -0.00018 -0.00036 2.05940 A18 2.15852 -0.00010 0.00017 0.00021 0.00038 2.15890 A19 2.10289 -0.00002 -0.00005 -0.00004 -0.00009 2.10280 A20 2.08946 0.00005 -0.00001 -0.00003 -0.00004 2.08943 A21 2.09012 -0.00003 0.00004 0.00005 0.00009 2.09022 A22 2.12020 -0.00001 0.00004 0.00005 0.00008 2.12028 A23 2.08408 0.00000 -0.00010 -0.00012 -0.00022 2.08385 A24 2.07884 0.00001 0.00007 0.00007 0.00013 2.07897 A25 2.09577 0.00004 -0.00003 -0.00005 -0.00008 2.09569 A26 2.13026 0.00000 -0.00010 -0.00007 -0.00017 2.13009 A27 2.12583 0.00002 0.00008 0.00002 0.00010 2.12593 A28 2.02699 -0.00003 0.00002 0.00005 0.00006 2.02705 A29 2.08990 0.00000 -0.00004 -0.00005 -0.00010 2.08981 A30 2.12415 -0.00001 -0.00010 -0.00008 -0.00018 2.12397 A31 2.06914 0.00001 0.00014 0.00013 0.00028 2.06941 A32 2.10078 0.00002 -0.00010 -0.00010 -0.00020 2.10058 A33 2.09986 -0.00000 0.00008 0.00007 0.00014 2.10000 A34 2.08254 -0.00001 0.00002 0.00004 0.00006 2.08260 A35 2.09977 -0.00001 0.00002 0.00004 0.00006 2.09983 A36 1.98444 -0.00004 -0.00010 -0.00012 -0.00022 1.98422 A37 2.19898 0.00005 0.00009 0.00008 0.00017 2.19914 A38 2.08423 -0.00001 0.00003 0.00001 0.00004 2.08427 A39 2.10626 0.00002 0.00008 0.00007 0.00015 2.10641 A40 2.09270 -0.00001 -0.00010 -0.00008 -0.00019 2.09251 A41 2.10290 -0.00000 -0.00003 -0.00002 -0.00005 2.10284 A42 2.08178 -0.00001 -0.00001 -0.00001 -0.00002 2.08176 A43 2.09851 0.00001 0.00004 0.00003 0.00007 2.09858 A44 2.10955 -0.00000 -0.00006 -0.00005 -0.00011 2.10944 A45 2.05733 0.00001 0.00007 0.00006 0.00013 2.05746 A46 2.11630 -0.00001 -0.00002 -0.00000 -0.00002 2.11628 A47 2.06356 0.00001 0.00001 -0.00005 -0.00004 2.06352 A48 1.93741 0.00003 -0.00011 -0.00013 -0.00024 1.93717 A49 1.93769 -0.00002 0.00004 0.00008 0.00012 1.93781 A50 1.85091 -0.00001 -0.00006 -0.00014 -0.00020 1.85070 A51 1.91391 -0.00001 0.00014 0.00015 0.00030 1.91420 A52 1.91145 -0.00002 0.00014 0.00015 0.00029 1.91174 A53 1.91139 0.00002 -0.00016 -0.00012 -0.00028 1.91111 A54 1.87910 0.00005 -0.00004 -0.00004 -0.00007 1.87903 D1 2.53523 0.00001 0.03942 0.05766 0.09708 2.63231 D2 -0.61078 0.00001 0.03852 0.05656 0.09508 -0.51570 D3 -1.66084 0.00002 0.03968 0.05810 0.09779 -1.56305 D4 1.47634 0.00001 0.03878 0.05701 0.09579 1.57213 D5 0.42827 0.00002 0.03898 0.05711 0.09609 0.52436 D6 -2.71774 0.00001 0.03807 0.05602 0.09409 -2.62365 D7 3.13235 -0.00001 -0.00132 -0.00153 -0.00285 3.12950 D8 -0.02349 -0.00001 -0.00145 -0.00171 -0.00316 -0.02665 D9 -0.00497 -0.00001 -0.00045 -0.00048 -0.00092 -0.00590 D10 3.12237 -0.00001 -0.00058 -0.00066 -0.00123 3.12114 D11 -3.11606 0.00000 0.00132 0.00155 0.00287 -3.11318 D12 0.03881 -0.00001 0.00159 0.00185 0.00343 0.04224 D13 0.02127 -0.00000 0.00045 0.00049 0.00094 0.02221 D14 -3.10705 -0.00001 0.00071 0.00079 0.00150 -3.10555 D15 -0.02787 0.00001 0.00000 -0.00001 -0.00001 -0.02788 D16 3.12240 -0.00000 -0.00021 -0.00021 -0.00042 3.12198 D17 3.12795 0.00001 0.00013 0.00017 0.00030 3.12824 D18 -0.00498 -0.00000 -0.00008 -0.00003 -0.00011 -0.00509 D19 0.04364 -0.00001 0.00045 0.00050 0.00095 0.04459 D20 3.13671 -0.00000 0.00025 0.00016 0.00042 3.13712 D21 -3.10643 0.00001 0.00065 0.00069 0.00135 -3.10508 D22 -0.01337 0.00001 0.00046 0.00036 0.00082 -0.01255 D23 -0.02751 -0.00000 -0.00045 -0.00048 -0.00093 -0.02844 D24 3.07370 0.00001 -0.00090 -0.00102 -0.00191 3.07178 D25 -3.11762 -0.00001 -0.00023 -0.00012 -0.00035 -3.11796 D26 -0.01641 0.00001 -0.00068 -0.00065 -0.00133 -0.01774 D27 2.52732 -0.00004 0.00071 0.00017 0.00088 2.52819 D28 -0.66565 -0.00004 0.00050 -0.00020 0.00030 -0.66535 D29 -0.00493 0.00000 0.00000 -0.00001 -0.00001 -0.00494 D30 3.12343 0.00001 -0.00026 -0.00031 -0.00057 3.12286 D31 -3.10612 -0.00001 0.00045 0.00053 0.00098 -3.10514 D32 0.02224 -0.00000 0.00019 0.00023 0.00042 0.02266 D33 3.09397 0.00001 -0.00019 -0.00020 -0.00040 3.09357 D34 -0.06426 0.00000 -0.00043 -0.00048 -0.00091 -0.06517 D35 3.12279 -0.00000 0.00039 0.00050 0.00089 3.12368 D36 -0.01913 -0.00001 0.00053 0.00066 0.00119 -0.01794 D37 -0.00305 0.00000 0.00062 0.00076 0.00138 -0.00168 D38 3.13821 -0.00000 0.00076 0.00092 0.00168 3.13989 D39 -3.14103 -0.00001 0.00042 0.00041 0.00083 -3.14020 D40 0.00162 -0.00001 0.00041 0.00043 0.00084 0.00246 D41 0.00088 -0.00000 0.00028 0.00025 0.00053 0.00142 D42 -3.13966 -0.00000 0.00027 0.00027 0.00055 -3.13911 D43 3.14010 0.00000 -0.00016 -0.00018 -0.00034 3.13976 D44 -0.00053 0.00001 -0.00013 -0.00015 -0.00028 -0.00081 D45 -0.00182 0.00000 -0.00002 -0.00002 -0.00004 -0.00186 D46 3.14073 0.00000 0.00001 0.00001 0.00002 3.14075 D47 0.00019 0.00000 -0.00040 -0.00037 -0.00077 -0.00059 D48 -3.14090 0.00001 -0.00042 -0.00037 -0.00080 3.14149 D49 3.14074 0.00001 -0.00040 -0.00039 -0.00079 3.13995 D50 -0.00035 0.00001 -0.00041 -0.00040 -0.00081 -0.00116 D51 -3.13434 -0.00003 0.00057 0.00071 0.00129 -3.13305 D52 0.00830 -0.00004 0.00057 0.00074 0.00130 0.00960 D53 -0.00036 -0.00000 0.00025 0.00025 0.00050 0.00014 D54 -3.14072 -0.00000 0.00056 0.00053 0.00109 -3.13963 D55 3.14066 -0.00000 0.00028 0.00025 0.00053 3.14119 D56 0.00030 -0.00001 0.00058 0.00053 0.00112 0.00141 D57 -3.12193 -0.00001 0.00025 0.00099 0.00124 -3.12069 D58 0.02020 -0.00001 0.00023 0.00099 0.00121 0.02142 D59 -0.00057 0.00000 0.00001 -0.00001 -0.00000 -0.00057 D60 -3.14109 0.00000 0.00005 0.00002 0.00007 -3.14102 D61 3.13980 0.00000 -0.00030 -0.00029 -0.00059 3.13922 D62 -0.00071 0.00000 -0.00026 -0.00026 -0.00052 -0.00123 D63 0.00168 0.00000 -0.00013 -0.00010 -0.00023 0.00145 D64 -3.14091 -0.00000 -0.00016 -0.00013 -0.00029 -3.14119 D65 -3.14100 0.00000 -0.00017 -0.00014 -0.00030 -3.14130 D66 -0.00040 -0.00000 -0.00020 -0.00016 -0.00036 -0.00076 D67 -1.08783 0.00008 -0.00188 -0.00268 -0.00456 -1.09238 D68 1.04584 0.00008 -0.00174 -0.00252 -0.00426 1.04158 D69 3.12064 0.00009 -0.00195 -0.00271 -0.00465 3.11599 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.179160 0.001800 NO RMS Displacement 0.025197 0.001200 NO Predicted change in Energy=-3.284893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806415 -0.251379 -0.311412 2 6 0 0.391487 -0.164800 1.135408 3 6 0 1.117292 -0.816910 2.135730 4 6 0 0.747849 -0.728655 3.469521 5 6 0 -0.349780 0.047775 3.856870 6 6 0 -1.095348 0.687231 2.857600 7 6 0 -0.726666 0.575734 1.523440 8 1 0 -1.330060 1.065644 0.766174 9 1 0 -1.987650 1.240863 3.124542 10 7 0 -0.676715 0.092364 5.221533 11 6 0 -1.134380 1.168103 5.735040 12 6 0 -1.544951 1.245842 7.139631 13 6 0 -2.019158 2.453868 7.657197 14 6 0 -2.414953 2.543498 9.003257 15 6 0 -2.339298 1.435423 9.828749 16 6 0 -1.864761 0.223576 9.311708 17 6 0 -1.475825 0.130536 7.991911 18 1 0 -1.107826 -0.799200 7.579523 19 1 0 -1.807040 -0.642119 9.959544 20 1 0 -2.643802 1.497028 10.864538 21 8 0 -2.857639 3.792338 9.366405 22 6 0 -3.258131 3.998243 10.715751 23 1 0 -4.115184 3.368690 10.970405 24 1 0 -2.434141 3.794698 11.404979 25 1 0 -3.541934 5.045737 10.788459 26 8 0 -2.103837 3.556661 6.862069 27 1 0 -2.443878 4.283586 7.403374 28 1 0 -1.227498 2.089573 5.154316 29 1 0 1.306603 -1.252696 4.235360 30 1 0 1.980064 -1.415875 1.863453 31 1 0 -0.052650 -0.162360 -0.979277 32 1 0 1.504760 0.551467 -0.570452 33 1 0 1.305775 -1.197978 -0.527346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507631 0.000000 3 C 2.530805 1.397385 0.000000 4 C 3.811388 2.427553 1.386823 0.000000 5 C 4.335996 2.828608 2.421220 1.399168 0.000000 6 C 3.813178 2.429522 2.771157 2.403446 1.401184 7 C 2.530046 1.396146 2.390510 2.768186 2.421917 8 H 2.731349 2.148033 3.377754 3.852960 3.398442 9 H 4.673261 3.404825 3.853939 3.388357 2.154618 10 N 5.738582 4.231266 3.683398 2.402706 1.403987 11 C 6.507012 5.026084 4.686719 3.503291 2.323414 12 C 7.955415 6.464549 6.031709 4.756603 3.693280 13 C 8.876990 7.429829 7.142962 5.943181 4.797769 14 C 10.244589 8.781459 8.422115 7.164672 6.081025 15 C 10.750055 9.251599 8.729465 7.392799 6.445703 16 C 9.998260 8.490781 7.840275 6.470210 5.664038 17 C 8.619725 7.112364 6.474316 5.112235 4.286419 18 H 8.138261 6.646580 5.881016 4.510058 3.892319 19 H 10.605440 9.106411 8.354300 6.975338 6.312067 20 H 11.826359 10.326210 9.782240 8.434644 7.514670 21 O 11.110224 9.693558 9.451344 8.259065 7.118011 22 C 12.497125 11.064972 10.767859 9.534111 8.432612 23 H 12.829904 11.380808 11.088261 9.833645 8.706843 24 H 12.811938 11.363357 10.945254 9.672500 8.680895 25 H 13.045103 11.653450 11.443284 10.262197 9.122302 26 O 8.627258 7.271215 7.200145 6.164854 4.941682 27 H 9.520937 8.192364 8.151385 7.126351 5.908048 28 H 6.284191 4.884151 4.801828 3.831832 2.573460 29 H 4.682517 3.410376 2.152718 1.083206 2.139646 30 H 2.731949 2.149144 1.085020 2.137775 3.397669 31 H 1.091769 2.160823 3.391234 4.555579 4.849821 32 H 1.095148 2.159253 3.057124 4.304999 4.826407 33 H 1.091805 2.160586 2.696796 4.062818 4.849135 6 7 8 9 10 6 C 0.000000 7 C 1.388647 0.000000 8 H 2.138305 1.085149 0.000000 9 H 1.083499 2.143830 2.454593 0.000000 10 N 2.473318 3.729884 4.606990 2.726714 0.000000 11 C 2.917606 4.272553 4.973773 2.747374 1.276855 12 C 4.341656 5.714913 6.379624 4.039423 2.400717 13 C 5.197169 6.543768 7.063159 4.692263 3.648467 14 C 6.554097 7.916443 8.438636 6.036450 4.830213 15 C 7.120683 8.503988 9.126092 6.716241 5.078821 16 C 6.516324 7.878857 8.603553 6.271442 4.261244 17 C 5.178400 6.526911 7.287452 5.018573 2.883579 18 H 4.950373 6.221887 7.067444 4.978233 2.557511 19 H 7.260254 8.591753 9.362799 7.091931 4.926037 20 H 8.195397 9.580204 10.192593 7.771981 6.138893 21 O 7.423739 8.740691 9.150537 6.799099 5.968768 22 C 8.797213 10.130176 10.550434 8.175800 7.218450 23 H 9.062408 10.417668 10.825306 8.403071 7.457004 24 H 9.192736 10.531952 11.038609 8.676811 7.418276 25 H 9.374481 10.665236 11.008166 8.696464 7.983486 26 O 5.028564 6.267655 6.630523 4.398355 4.090158 27 H 5.951165 7.160350 7.459770 5.270172 5.044763 28 H 2.694241 3.965578 4.507188 2.327686 2.072854 29 H 3.380963 3.851214 4.935782 4.278301 2.591385 30 H 3.856105 3.377647 4.280056 4.938761 4.539819 31 H 4.065790 2.694935 2.487242 4.749168 6.237339 32 H 4.304711 3.060104 3.176028 5.130807 6.206183 33 H 4.558208 3.388597 3.707399 5.489160 6.216499 11 12 13 14 15 11 C 0.000000 12 C 1.465430 0.000000 13 C 2.476027 1.397166 0.000000 14 C 3.769989 2.431855 1.405904 0.000000 15 C 4.275715 2.810389 2.419784 1.383831 0.000000 16 C 3.770694 2.421823 2.781267 2.404140 1.400390 17 C 2.507308 1.405371 2.409381 2.779778 2.412942 18 H 2.696869 2.137003 3.379202 3.861247 3.401335 19 H 4.644976 3.403674 3.864056 3.381153 2.148624 20 H 5.357078 3.891722 3.404814 2.147519 1.081377 21 O 4.800317 3.628541 2.327218 1.373845 2.457130 22 C 6.109622 4.826938 3.643473 2.399972 2.863402 23 H 6.413799 5.078130 4.025863 2.727892 2.862633 24 H 6.382522 5.047823 4.001988 2.708161 2.838956 25 H 6.809509 5.633923 4.340672 3.273872 3.924506 26 O 2.813406 2.393591 1.362186 2.389138 3.654624 27 H 3.768867 3.178918 1.895437 2.363973 3.742380 28 H 1.093169 2.180397 2.650254 4.053448 4.849158 29 H 3.750694 4.775860 6.042207 7.141002 7.197540 30 H 5.600526 6.881026 8.033440 9.271980 9.499091 31 H 6.929815 8.374166 9.235827 10.609106 11.162218 32 H 6.863275 8.320353 9.150483 10.535096 11.122120 33 H 7.125319 8.537062 9.559179 10.893799 11.290264 16 17 18 19 20 16 C 0.000000 17 C 1.379054 0.000000 18 H 2.149298 1.081617 0.000000 19 H 1.082797 2.139691 2.485573 0.000000 20 H 2.154035 3.388724 4.292226 2.468832 0.000000 21 O 3.704708 4.148185 5.228481 4.595648 2.749287 22 C 4.261564 5.055202 6.121698 4.920413 2.579847 23 H 4.208019 5.130622 6.157401 4.736660 2.383126 24 H 4.178384 5.098380 6.123489 4.708278 2.369667 25 H 5.314786 6.020689 7.098271 6.004054 3.661389 26 O 4.143349 3.661868 4.525517 5.226106 4.533586 27 H 4.523361 4.304803 5.258401 5.585887 4.447980 28 H 4.601299 3.457085 3.773720 5.557717 5.913007 29 H 6.164920 4.875132 4.149524 6.544758 8.192233 30 H 8.540900 7.203649 6.526010 8.971485 10.530178 31 H 10.456437 9.088093 8.647082 11.088997 12.236976 32 H 10.445969 9.076075 8.664410 11.102859 12.200969 33 H 10.434562 9.059801 8.467929 10.953239 12.354644 21 22 23 24 25 21 O 0.000000 22 C 1.422507 0.000000 23 H 2.081757 1.093492 0.000000 24 H 2.082100 1.093355 1.787804 0.000000 25 H 2.015318 1.087693 1.781631 1.781124 0.000000 26 O 2.625920 4.047005 4.578130 4.561117 4.438694 27 H 2.065433 3.422903 4.044009 4.031370 3.639423 28 H 4.826847 6.220614 6.618289 6.590464 6.770457 29 H 8.313898 9.508134 9.803765 9.532722 10.301538 30 H 10.335528 11.623878 11.957453 11.733541 12.324797 31 H 11.425443 12.820273 13.106006 13.217398 13.333379 32 H 11.325851 12.725713 13.141990 13.017083 13.217128 33 H 11.837380 13.199893 13.507017 13.464552 13.803322 26 27 28 29 30 26 O 0.000000 27 H 0.968018 0.000000 28 H 2.415934 3.369204 0.000000 29 H 6.454504 7.399516 4.293823 0.000000 30 H 8.148038 9.096474 5.779827 2.471056 0.000000 31 H 8.917691 9.785359 6.638708 5.498077 3.712727 32 H 8.791788 9.648957 6.527173 5.137130 3.165477 33 H 9.425259 10.344262 7.036104 4.763020 2.493605 31 32 33 31 H 0.000000 32 H 1.761310 0.000000 33 H 1.766937 1.761253 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532382 -0.747675 -0.088789 2 6 0 5.084255 -0.334176 -0.018827 3 6 0 4.644374 0.858665 -0.598760 4 6 0 3.310907 1.236424 -0.549359 5 6 0 2.357012 0.412347 0.057808 6 6 0 2.793612 -0.774946 0.660330 7 6 0 4.134693 -1.133119 0.620895 8 1 0 4.451302 -2.048639 1.109904 9 1 0 2.085873 -1.398431 1.193567 10 7 0 1.024165 0.853006 0.080561 11 6 0 0.070092 0.011614 -0.029734 12 6 0 -1.336252 0.416205 0.047659 13 6 0 -2.342215 -0.541932 -0.100952 14 6 0 -3.695622 -0.167877 -0.030684 15 6 0 -4.044646 1.153382 0.187142 16 6 0 -3.037802 2.115118 0.336874 17 6 0 -1.708848 1.753044 0.269244 18 1 0 -0.921159 2.485429 0.383503 19 1 0 -3.313518 3.148186 0.507757 20 1 0 -5.083681 1.447559 0.244079 21 8 0 -4.567421 -1.216864 -0.195127 22 6 0 -5.962975 -0.942670 -0.167333 23 1 0 -6.264709 -0.544752 0.805469 24 1 0 -6.240015 -0.237408 -0.955546 25 1 0 -6.459760 -1.894598 -0.340864 26 8 0 -2.021384 -1.848507 -0.314213 27 1 0 -2.848663 -2.344277 -0.397171 28 1 0 0.256584 -1.051444 -0.203367 29 1 0 2.983181 2.171847 -0.986298 30 1 0 5.361908 1.510230 -1.086486 31 1 0 6.816135 -1.355806 0.772386 32 1 0 6.730030 -1.342584 -0.986769 33 1 0 7.193981 0.120192 -0.122449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4457643 0.1478628 0.1364714 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7015626094 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.55D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000790 0.000018 0.000014 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046697839 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0041 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 0.000050199 0.000051522 -0.000064637 2 6 -0.000050732 0.000146832 0.000019748 3 6 0.000073451 -0.000064512 -0.000054520 4 6 -0.000018175 0.000081829 0.000142169 5 6 0.000119329 -0.000014545 -0.000603558 6 6 -0.000044214 -0.000161262 0.000548218 7 6 0.000044883 -0.000089377 -0.000251526 8 1 0.000036460 0.000036471 0.000019566 9 1 0.000043437 0.000046028 -0.000056032 10 7 -0.000290979 0.000177609 0.000302257 11 6 0.000025485 -0.000181369 0.000299555 12 6 0.000109030 0.000116121 -0.000471411 13 6 0.000038415 -0.000127234 -0.000029880 14 6 -0.000248497 0.000344773 0.000140347 15 6 -0.000066595 0.000055950 0.000088374 16 6 0.000035395 -0.000131314 -0.000040087 17 6 0.000003459 -0.000117419 0.000077403 18 1 -0.000006140 0.000022360 0.000011624 19 1 -0.000003218 0.000020808 -0.000009394 20 1 0.000028842 0.000016192 -0.000000497 21 8 0.000223487 -0.000215676 0.000205363 22 6 -0.000004731 0.000007388 -0.000317710 23 1 0.000029261 -0.000023458 0.000060994 24 1 0.000047861 -0.000002434 0.000006069 25 1 -0.000091518 -0.000046606 -0.000019641 26 8 0.000045776 0.000129988 0.000055163 27 1 -0.000018274 -0.000041449 -0.000076342 28 1 -0.000037008 0.000032117 -0.000011779 29 1 0.000000199 0.000016288 -0.000014648 30 1 -0.000008170 0.000016052 0.000013848 31 1 -0.000007478 -0.000022130 0.000009182 32 1 -0.000030879 -0.000056749 0.000038051 33 1 -0.000028361 -0.000022795 -0.000016268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603558 RMS 0.000142792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341056 RMS 0.000069821 Search for a local minimum. Step number 24 out of a maximum of 167 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.99D-06 DEPred=-3.28D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 2.6453D+00 7.0637D-01 Trust test= 1.52D+00 RLast= 2.35D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00005 0.00378 0.00801 0.01666 0.01949 Eigenvalues --- 0.02101 0.02640 0.02671 0.02725 0.02768 Eigenvalues --- 0.02774 0.02807 0.02833 0.02839 0.02841 Eigenvalues --- 0.02849 0.02852 0.02858 0.02870 0.02881 Eigenvalues --- 0.02889 0.02911 0.03004 0.03315 0.03393 Eigenvalues --- 0.04867 0.07094 0.07124 0.10270 0.10691 Eigenvalues --- 0.15706 0.15832 0.15922 0.15977 0.15992 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16023 Eigenvalues --- 0.16085 0.16150 0.16265 0.16602 0.16761 Eigenvalues --- 0.20835 0.21991 0.22058 0.22457 0.23147 Eigenvalues --- 0.23608 0.24752 0.24932 0.24987 0.25094 Eigenvalues --- 0.25507 0.26355 0.27383 0.31110 0.31253 Eigenvalues --- 0.31979 0.32085 0.32130 0.32244 0.32344 Eigenvalues --- 0.32711 0.33084 0.33202 0.33231 0.33248 Eigenvalues --- 0.33285 0.33317 0.33563 0.34053 0.40982 Eigenvalues --- 0.44996 0.48548 0.50023 0.50337 0.50779 Eigenvalues --- 0.52179 0.52606 0.53382 0.53793 0.55430 Eigenvalues --- 0.56303 0.56440 0.56592 0.57099 0.57201 Eigenvalues --- 0.59689 0.78867 0.92515 Eigenvalue 1 is 4.86D-05 Eigenvector: D3 D1 D4 D5 D2 1 0.41377 0.41028 0.40817 0.40713 0.40468 D6 D69 D67 D68 D58 1 0.40153 -0.02370 -0.02363 -0.02314 0.01682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.99264432D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25371 -1.25371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03147469 RMS(Int)= 0.00172526 Iteration 2 RMS(Cart)= 0.00178937 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84901 0.00003 -0.00016 0.00001 -0.00015 2.84886 R2 2.06315 -0.00000 -0.00073 0.00006 -0.00067 2.06247 R3 2.06953 -0.00007 0.00029 -0.00017 0.00012 2.06965 R4 2.06321 0.00001 0.00057 0.00007 0.00064 2.06385 R5 2.64068 0.00006 0.00083 0.00006 0.00089 2.64156 R6 2.63833 -0.00006 -0.00090 -0.00000 -0.00090 2.63743 R7 2.62072 0.00008 -0.00102 0.00004 -0.00098 2.61974 R8 2.05039 -0.00002 0.00016 0.00000 0.00016 2.05055 R9 2.64404 -0.00006 0.00080 0.00006 0.00087 2.64491 R10 2.04696 -0.00002 0.00003 -0.00001 0.00002 2.04698 R11 2.64785 -0.00028 -0.00073 0.00001 -0.00072 2.64714 R12 2.65315 0.00031 -0.00018 -0.00035 -0.00053 2.65262 R13 2.62416 0.00022 0.00063 0.00011 0.00074 2.62490 R14 2.04752 -0.00003 0.00001 -0.00002 -0.00001 2.04751 R15 2.05063 -0.00002 -0.00013 -0.00001 -0.00014 2.05049 R16 2.41291 -0.00017 0.00003 -0.00006 -0.00003 2.41288 R17 2.76926 -0.00034 0.00096 -0.00026 0.00070 2.76996 R18 2.06579 0.00004 -0.00008 0.00004 -0.00004 2.06575 R19 2.64026 0.00001 -0.00026 0.00004 -0.00022 2.64004 R20 2.65577 0.00014 -0.00040 0.00018 -0.00022 2.65554 R21 2.65677 0.00011 -0.00002 0.00010 0.00008 2.65685 R22 2.57416 0.00008 -0.00013 0.00003 -0.00010 2.57406 R23 2.61506 0.00004 -0.00024 0.00006 -0.00018 2.61488 R24 2.59619 -0.00034 0.00048 -0.00024 0.00024 2.59643 R25 2.64635 0.00013 -0.00010 0.00012 0.00002 2.64637 R26 2.04351 -0.00001 0.00002 -0.00002 0.00000 2.04351 R27 2.60603 0.00001 0.00004 -0.00003 0.00001 2.60604 R28 2.04619 -0.00002 0.00002 -0.00001 0.00000 2.04619 R29 2.04396 -0.00003 0.00001 -0.00001 -0.00000 2.04396 R30 2.68815 -0.00026 0.00046 -0.00021 0.00025 2.68840 R31 2.06640 0.00000 -0.00006 0.00002 -0.00004 2.06636 R32 2.06614 0.00004 -0.00013 0.00006 -0.00007 2.06607 R33 2.05544 -0.00002 0.00001 -0.00001 -0.00000 2.05544 R34 1.82929 -0.00007 0.00005 -0.00005 0.00000 1.82929 A1 1.94530 -0.00002 -0.00007 -0.00015 -0.00022 1.94508 A2 1.93949 -0.00001 -0.00065 0.00011 -0.00055 1.93894 A3 1.94493 0.00001 0.00074 -0.00001 0.00073 1.94566 A4 1.87265 0.00003 0.00109 0.00018 0.00127 1.87392 A5 1.88556 -0.00002 0.00061 -0.00026 0.00035 1.88591 A6 1.87251 0.00001 -0.00173 0.00014 -0.00159 1.87092 A7 2.11441 0.00000 -0.00189 -0.00002 -0.00191 2.11250 A8 2.11484 0.00001 0.00184 0.00005 0.00188 2.11672 A9 2.05392 -0.00001 0.00004 -0.00002 0.00003 2.05395 A10 2.11813 -0.00003 -0.00017 0.00002 -0.00014 2.11799 A11 2.08402 0.00003 0.00008 0.00005 0.00014 2.08416 A12 2.08094 0.00001 0.00008 -0.00008 0.00000 2.08094 A13 2.10663 -0.00002 0.00014 0.00001 0.00015 2.10678 A14 2.10804 0.00000 0.00014 -0.00003 0.00011 2.10815 A15 2.06849 0.00001 -0.00028 0.00002 -0.00026 2.06823 A16 2.06376 0.00010 -0.00006 -0.00003 -0.00009 2.06367 A17 2.05940 0.00004 -0.00045 0.00017 -0.00028 2.05911 A18 2.15890 -0.00014 0.00048 -0.00013 0.00035 2.15925 A19 2.10280 -0.00002 -0.00011 0.00003 -0.00008 2.10273 A20 2.08943 0.00007 -0.00005 0.00005 0.00000 2.08943 A21 2.09022 -0.00005 0.00012 -0.00007 0.00005 2.09027 A22 2.12028 -0.00001 0.00010 -0.00000 0.00010 2.12038 A23 2.08385 0.00001 -0.00028 0.00001 -0.00027 2.08359 A24 2.07897 0.00000 0.00017 -0.00001 0.00016 2.07914 A25 2.09569 0.00004 -0.00010 0.00022 0.00011 2.09581 A26 2.13009 0.00003 -0.00021 0.00009 -0.00013 2.12996 A27 2.12593 0.00001 0.00013 -0.00003 0.00010 2.12602 A28 2.02705 -0.00003 0.00008 -0.00005 0.00003 2.02708 A29 2.08981 0.00001 -0.00012 0.00004 -0.00008 2.08972 A30 2.12397 0.00002 -0.00023 0.00006 -0.00017 2.12380 A31 2.06941 -0.00003 0.00035 -0.00010 0.00025 2.06966 A32 2.10058 0.00004 -0.00025 0.00009 -0.00017 2.10041 A33 2.10000 -0.00002 0.00018 -0.00006 0.00012 2.10012 A34 2.08260 -0.00001 0.00008 -0.00003 0.00005 2.08265 A35 2.09983 -0.00001 0.00007 -0.00003 0.00004 2.09986 A36 1.98422 0.00002 -0.00028 0.00006 -0.00022 1.98400 A37 2.19914 -0.00000 0.00021 -0.00003 0.00018 2.19932 A38 2.08427 -0.00001 0.00005 -0.00003 0.00002 2.08429 A39 2.10641 -0.00000 0.00019 -0.00004 0.00015 2.10656 A40 2.09251 0.00002 -0.00023 0.00006 -0.00017 2.09234 A41 2.10284 0.00001 -0.00007 0.00003 -0.00003 2.10281 A42 2.08176 -0.00001 -0.00002 -0.00002 -0.00005 2.08172 A43 2.09858 0.00000 0.00009 -0.00001 0.00008 2.09866 A44 2.10944 0.00001 -0.00014 0.00004 -0.00011 2.10934 A45 2.05746 -0.00000 0.00016 -0.00007 0.00009 2.05755 A46 2.11628 -0.00001 -0.00002 0.00004 0.00001 2.11630 A47 2.06352 -0.00002 -0.00005 0.00004 -0.00000 2.06352 A48 1.93717 0.00006 -0.00030 0.00010 -0.00019 1.93698 A49 1.93781 -0.00005 0.00015 -0.00009 0.00006 1.93788 A50 1.85070 0.00001 -0.00026 0.00010 -0.00016 1.85054 A51 1.91420 -0.00003 0.00037 -0.00015 0.00022 1.91443 A52 1.91174 -0.00004 0.00036 -0.00011 0.00026 1.91200 A53 1.91111 0.00005 -0.00035 0.00015 -0.00020 1.91091 A54 1.87903 0.00006 -0.00009 0.00008 -0.00001 1.87901 D1 2.63231 -0.00001 0.12171 -0.00070 0.12101 2.75332 D2 -0.51570 0.00000 0.11920 0.00058 0.11978 -0.39592 D3 -1.56305 0.00000 0.12260 -0.00050 0.12210 -1.44095 D4 1.57213 0.00002 0.12009 0.00078 0.12087 1.69299 D5 0.52436 0.00002 0.12047 -0.00026 0.12021 0.64457 D6 -2.62365 0.00003 0.11796 0.00102 0.11898 -2.50468 D7 3.12950 0.00002 -0.00358 0.00154 -0.00204 3.12746 D8 -0.02665 0.00002 -0.00396 0.00157 -0.00239 -0.02904 D9 -0.00590 0.00000 -0.00116 0.00031 -0.00085 -0.00675 D10 3.12114 0.00001 -0.00155 0.00034 -0.00121 3.11993 D11 -3.11318 -0.00003 0.00360 -0.00161 0.00200 -3.11118 D12 0.04224 -0.00005 0.00431 -0.00186 0.00244 0.04469 D13 0.02221 -0.00002 0.00117 -0.00038 0.00080 0.02301 D14 -3.10555 -0.00003 0.00188 -0.00063 0.00124 -3.10430 D15 -0.02788 0.00002 -0.00001 0.00004 0.00003 -0.02784 D16 3.12198 0.00001 -0.00053 0.00023 -0.00030 3.12168 D17 3.12824 0.00001 0.00037 0.00001 0.00039 3.12863 D18 -0.00509 0.00000 -0.00014 0.00020 0.00006 -0.00503 D19 0.04459 -0.00002 0.00119 -0.00033 0.00086 0.04544 D20 3.13712 -0.00001 0.00052 -0.00014 0.00038 3.13750 D21 -3.10508 -0.00001 0.00169 -0.00051 0.00118 -3.10390 D22 -0.01255 -0.00000 0.00103 -0.00032 0.00070 -0.01184 D23 -0.02844 0.00001 -0.00117 0.00026 -0.00091 -0.02934 D24 3.07178 0.00004 -0.00240 0.00076 -0.00164 3.07014 D25 -3.11796 -0.00000 -0.00043 0.00005 -0.00038 -3.11834 D26 -0.01774 0.00002 -0.00167 0.00055 -0.00112 -0.01886 D27 2.52819 -0.00006 0.00110 -0.00118 -0.00008 2.52811 D28 -0.66535 -0.00004 0.00038 -0.00098 -0.00060 -0.66595 D29 -0.00494 0.00001 -0.00001 0.00010 0.00009 -0.00485 D30 3.12286 0.00002 -0.00072 0.00035 -0.00036 3.12250 D31 -3.10514 -0.00003 0.00123 -0.00041 0.00082 -3.10432 D32 0.02266 -0.00001 0.00052 -0.00015 0.00037 0.02303 D33 3.09357 0.00002 -0.00050 -0.00003 -0.00053 3.09305 D34 -0.06517 0.00003 -0.00114 0.00031 -0.00083 -0.06600 D35 3.12368 -0.00000 0.00112 0.00008 0.00120 3.12488 D36 -0.01794 -0.00001 0.00150 -0.00010 0.00140 -0.01654 D37 -0.00168 -0.00001 0.00173 -0.00024 0.00149 -0.00019 D38 3.13989 -0.00002 0.00211 -0.00042 0.00169 3.14157 D39 -3.14020 -0.00002 0.00104 -0.00050 0.00054 -3.13966 D40 0.00246 -0.00002 0.00105 -0.00052 0.00053 0.00299 D41 0.00142 -0.00001 0.00067 -0.00032 0.00035 0.00177 D42 -3.13911 -0.00001 0.00069 -0.00035 0.00034 -3.13877 D43 3.13976 0.00001 -0.00042 0.00024 -0.00018 3.13959 D44 -0.00081 0.00001 -0.00035 0.00021 -0.00014 -0.00095 D45 -0.00186 0.00000 -0.00005 0.00007 0.00002 -0.00184 D46 3.14075 0.00000 0.00002 0.00004 0.00006 3.14082 D47 -0.00059 0.00001 -0.00097 0.00041 -0.00055 -0.00114 D48 3.14149 0.00002 -0.00100 0.00036 -0.00063 3.14086 D49 3.13995 0.00002 -0.00099 0.00044 -0.00054 3.13941 D50 -0.00116 0.00002 -0.00102 0.00039 -0.00062 -0.00178 D51 -3.13305 -0.00004 0.00162 -0.00132 0.00029 -3.13275 D52 0.00960 -0.00004 0.00163 -0.00135 0.00028 0.00988 D53 0.00014 -0.00001 0.00063 -0.00024 0.00039 0.00053 D54 -3.13963 -0.00002 0.00137 -0.00057 0.00080 -3.13883 D55 3.14119 -0.00002 0.00066 -0.00018 0.00048 -3.14152 D56 0.00141 -0.00002 0.00140 -0.00051 0.00089 0.00230 D57 -3.12069 -0.00000 0.00155 -0.00246 -0.00091 -3.12160 D58 0.02142 0.00000 0.00152 -0.00252 -0.00099 0.02042 D59 -0.00057 -0.00000 -0.00000 -0.00001 -0.00002 -0.00059 D60 -3.14102 -0.00000 0.00009 -0.00007 0.00001 -3.14101 D61 3.13922 0.00001 -0.00074 0.00031 -0.00043 3.13879 D62 -0.00123 0.00001 -0.00065 0.00025 -0.00040 -0.00163 D63 0.00145 0.00000 -0.00029 0.00010 -0.00019 0.00126 D64 -3.14119 0.00000 -0.00036 0.00013 -0.00023 -3.14142 D65 -3.14130 0.00000 -0.00038 0.00016 -0.00022 -3.14152 D66 -0.00076 0.00000 -0.00045 0.00019 -0.00026 -0.00102 D67 -1.09238 0.00011 -0.00571 0.00414 -0.00157 -1.09395 D68 1.04158 0.00009 -0.00534 0.00397 -0.00137 1.04021 D69 3.11599 0.00013 -0.00583 0.00416 -0.00167 3.11432 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.218487 0.001800 NO RMS Displacement 0.031492 0.001200 NO Predicted change in Energy=-3.122491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806552 -0.251472 -0.311302 2 6 0 0.389543 -0.164856 1.134833 3 6 0 1.119372 -0.813032 2.135443 4 6 0 0.751381 -0.724163 3.469057 5 6 0 -0.349005 0.048930 3.856911 6 6 0 -1.098674 0.683064 2.857848 7 6 0 -0.731075 0.570948 1.523034 8 1 0 -1.337743 1.056368 0.765600 9 1 0 -1.993557 1.232414 3.124978 10 7 0 -0.673611 0.094370 5.221815 11 6 0 -1.134484 1.169061 5.734605 12 6 0 -1.543462 1.246899 7.140042 13 6 0 -2.022683 2.453327 7.656399 14 6 0 -2.416297 2.543079 9.003135 15 6 0 -2.334067 1.436633 9.830023 16 6 0 -1.854621 0.226288 9.313963 17 6 0 -1.467394 0.133218 7.993662 18 1 0 -1.095453 -0.795283 7.582031 19 1 0 -1.791791 -0.638161 9.962987 20 1 0 -2.637515 1.498017 10.866135 21 8 0 -2.863824 3.790658 9.365161 22 6 0 -3.263798 3.996671 10.714786 23 1 0 -4.118945 3.364992 10.970478 24 1 0 -2.438721 3.796123 11.403528 25 1 0 -3.550187 5.043517 10.786690 26 8 0 -2.114451 3.554351 6.859699 27 1 0 -2.456847 4.280491 7.400576 28 1 0 -1.231537 2.089566 5.153036 29 1 0 1.312796 -1.245142 4.235054 30 1 0 1.983901 -1.409508 1.862947 31 1 0 -0.030612 -0.046742 -0.980946 32 1 0 1.592847 0.476105 -0.539030 33 1 0 1.201105 -1.240225 -0.555177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507550 0.000000 3 C 2.529776 1.397856 0.000000 4 C 3.810196 2.427416 1.386305 0.000000 5 C 4.335846 2.828580 2.421273 1.399626 0.000000 6 C 3.814021 2.429513 2.771263 2.403449 1.400806 7 C 2.530901 1.395669 2.390522 2.768031 2.421872 8 H 2.732795 2.147379 3.377653 3.852715 3.398344 9 H 4.674458 3.404733 3.854006 3.388403 2.154278 10 N 5.738107 4.230947 3.682914 2.402657 1.403708 11 C 6.506807 5.025922 4.686420 3.503355 2.323232 12 C 7.955515 6.464681 6.031585 4.756840 3.693346 13 C 8.877205 7.429975 7.143008 5.943544 4.797753 14 C 10.244755 8.781561 8.421973 7.164850 6.080961 15 C 10.749868 9.251440 8.728906 7.392626 6.445483 16 C 9.997791 8.490431 7.839386 6.469740 5.663722 17 C 8.619237 7.112003 6.473444 5.111763 4.286094 18 H 8.137448 6.645976 5.879718 4.509147 3.891837 19 H 10.604807 9.105961 8.353197 6.974687 6.311726 20 H 11.826133 10.326009 9.781622 8.434422 7.514410 21 O 11.110555 9.693750 9.451383 8.259381 7.117982 22 C 12.497563 11.065293 10.768034 9.534597 8.432741 23 H 12.830351 11.380958 11.088449 9.834256 8.706983 24 H 12.812184 11.363737 10.945398 9.672930 8.681002 25 H 13.045440 11.653624 11.443252 10.262426 9.122242 26 O 8.627851 7.271628 7.200711 6.165641 4.941813 27 H 9.521635 8.192837 8.151991 7.127141 5.908187 28 H 6.284366 4.884288 4.801845 3.832079 2.573519 29 H 4.681134 3.410393 2.152324 1.083216 2.139905 30 H 2.730303 2.149717 1.085102 2.137379 3.397849 31 H 1.091413 2.160325 3.409039 4.568691 4.849267 32 H 1.095211 2.158840 3.006469 4.267724 4.824683 33 H 1.092144 2.161293 2.725547 4.082037 4.850905 6 7 8 9 10 6 C 0.000000 7 C 1.389038 0.000000 8 H 2.138694 1.085074 0.000000 9 H 1.083495 2.144208 2.455148 0.000000 10 N 2.472969 3.729800 4.606990 2.726559 0.000000 11 C 2.917740 4.272916 4.974437 2.748122 1.276840 12 C 4.341997 5.715563 6.380606 4.040239 2.400950 13 C 5.197472 6.544446 7.064258 4.693106 3.648544 14 C 6.554414 7.917145 8.439820 6.037323 4.830270 15 C 7.120764 8.504414 9.126939 6.716790 5.078815 16 C 6.516250 7.879068 8.604109 6.271771 4.261204 17 C 5.178308 6.527082 7.287928 5.018880 2.883528 18 H 4.950093 6.221800 7.067605 4.978299 2.557353 19 H 7.260100 8.591849 9.363200 7.092117 4.926017 20 H 8.195416 9.580580 10.193393 7.772434 6.138851 21 O 7.424152 8.741517 9.151924 6.800137 5.968828 22 C 8.797683 10.131069 10.551842 8.176784 7.218709 23 H 9.062535 10.418183 10.826096 8.403393 7.457508 24 H 9.193232 10.532900 11.040105 8.677854 7.418367 25 H 9.374967 10.666142 11.009746 8.697667 7.983519 26 O 5.029007 6.268526 6.631835 4.399334 4.090251 27 H 5.951681 7.161320 7.461251 5.271257 5.044854 28 H 2.695142 3.966557 4.508699 2.329893 2.072878 29 H 3.380808 3.851057 4.935526 4.278145 2.591100 30 H 3.856287 3.377697 4.279957 4.938891 4.539384 31 H 4.050890 2.672472 2.444559 4.727369 6.237596 32 H 4.338882 3.108330 3.259926 5.182592 6.202410 33 H 4.542770 3.366397 3.669406 5.464738 6.218467 11 12 13 14 15 11 C 0.000000 12 C 1.465802 0.000000 13 C 2.476192 1.397049 0.000000 14 C 3.770180 2.431673 1.405946 0.000000 15 C 4.275867 2.810169 2.419766 1.383737 0.000000 16 C 3.770838 2.421651 2.781270 2.404082 1.400400 17 C 2.507416 1.405254 2.409357 2.779727 2.412931 18 H 2.696879 2.136955 3.379165 3.861195 3.401336 19 H 4.645139 3.403548 3.864060 3.381067 2.148607 20 H 5.357230 3.891501 3.404856 2.147525 1.081378 21 O 4.800451 3.628391 2.327196 1.373972 2.457270 22 C 6.109956 4.826965 3.643626 2.400196 2.863739 23 H 6.414319 5.078550 4.025987 2.728551 2.864436 24 H 6.382725 5.047509 4.002145 2.707861 2.837969 25 H 6.809595 5.633763 4.340630 3.273983 3.924764 26 O 2.813499 2.393523 1.362132 2.389162 3.654556 27 H 3.768966 3.178810 1.895382 2.363988 3.742301 28 H 1.093148 2.180730 2.650483 4.053713 4.849340 29 H 3.750494 4.775713 6.042325 7.140822 7.196888 30 H 5.600275 6.880881 8.033573 9.271837 9.498403 31 H 6.913418 8.361380 9.209909 10.586810 11.152729 32 H 6.875829 8.330589 9.173141 10.554550 11.129264 33 H 7.128885 8.540189 9.563740 10.897720 11.292271 16 17 18 19 20 16 C 0.000000 17 C 1.379058 0.000000 18 H 2.149310 1.081617 0.000000 19 H 1.082799 2.139743 2.485665 0.000000 20 H 2.153940 3.388652 4.292147 2.468640 0.000000 21 O 3.704841 4.148241 5.228533 4.595769 2.749608 22 C 4.261910 5.055478 6.121986 4.920739 2.580390 23 H 4.209830 5.131912 6.158813 4.738768 2.385607 24 H 4.177461 5.097798 6.122845 4.707075 2.368460 25 H 5.315031 6.020803 7.098391 6.004324 3.661946 26 O 4.143298 3.661790 4.525421 5.226056 4.533611 27 H 4.523305 4.304724 5.258309 5.585821 4.448022 28 H 4.601451 3.457179 3.773711 5.557879 5.913223 29 H 6.163842 4.874060 4.147805 6.543401 8.191527 30 H 8.539772 7.202576 6.524385 8.970032 10.529415 31 H 10.458810 9.090672 8.661338 11.100505 12.228473 32 H 10.441691 9.071355 8.648411 11.090074 12.207295 33 H 10.434943 9.060346 8.466776 10.952246 12.356348 21 22 23 24 25 21 O 0.000000 22 C 1.422641 0.000000 23 H 2.081721 1.093469 0.000000 24 H 2.082230 1.093316 1.787893 0.000000 25 H 2.015314 1.087692 1.781771 1.780965 0.000000 26 O 2.625784 4.047016 4.577374 4.561796 4.438492 27 H 2.065227 3.422822 4.042884 4.032191 3.639144 28 H 4.827016 6.220948 6.618646 6.590773 6.770526 29 H 8.313930 9.508351 9.804238 9.532851 10.301445 30 H 10.335637 11.624120 11.957746 11.733749 12.324806 31 H 11.392747 12.790341 13.083995 13.188700 13.295691 32 H 11.355227 12.752637 13.169624 13.034598 13.250811 33 H 11.842574 13.205018 13.503765 13.476786 13.809349 26 27 28 29 30 26 O 0.000000 27 H 0.968020 0.000000 28 H 2.416160 3.369418 0.000000 29 H 6.455224 7.400227 4.293786 0.000000 30 H 8.148859 9.097344 5.779900 2.470686 0.000000 31 H 8.876146 9.739686 6.605435 5.517932 3.742075 32 H 8.829544 9.690755 6.555915 5.082618 3.078629 33 H 9.431928 10.351470 7.041942 4.791536 2.547302 31 32 33 31 H 0.000000 32 H 1.761896 0.000000 33 H 1.767147 1.760543 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532411 -0.746958 -0.091886 2 6 0 5.084198 -0.334716 -0.018099 3 6 0 4.644218 0.858964 -0.597363 4 6 0 3.311185 1.236333 -0.547796 5 6 0 2.356910 0.411505 0.058812 6 6 0 2.793591 -0.775366 0.661226 7 6 0 4.135097 -1.133435 0.621546 8 1 0 4.452146 -2.048592 1.110784 9 1 0 2.086133 -1.398511 1.195224 10 7 0 1.024340 0.852139 0.081089 11 6 0 0.070194 0.010977 -0.030134 12 6 0 -1.336416 0.415953 0.047442 13 6 0 -2.342424 -0.542030 -0.100757 14 6 0 -3.695760 -0.167472 -0.030956 15 6 0 -4.044408 1.153829 0.186616 16 6 0 -3.037321 2.115359 0.336126 17 6 0 -1.708465 1.752905 0.268529 18 1 0 -0.920561 2.485118 0.382402 19 1 0 -3.312830 3.148514 0.506832 20 1 0 -5.083316 1.448381 0.243945 21 8 0 -4.567735 -1.216428 -0.195725 22 6 0 -5.963400 -0.942166 -0.167334 23 1 0 -6.264886 -0.546290 0.806351 24 1 0 -6.240487 -0.235411 -0.954138 25 1 0 -6.460100 -1.893750 -0.342976 26 8 0 -2.021936 -1.848775 -0.313143 27 1 0 -2.849348 -2.344309 -0.396203 28 1 0 0.256466 -1.051898 -0.204983 29 1 0 2.983283 2.172169 -0.983741 30 1 0 5.361804 1.511239 -1.084246 31 1 0 6.787239 -1.452821 0.700581 32 1 0 6.755500 -1.233611 -1.047337 33 1 0 7.198284 0.114344 -0.004999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4459676 0.1478570 0.1364660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.6990268935 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.56D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000946 0.000021 0.000019 Ang= -0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046701018 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0041 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 0.000135873 0.000089521 -0.000066799 2 6 -0.000025065 0.000321934 0.000021068 3 6 0.000065787 -0.000120629 -0.000021837 4 6 0.000000204 0.000019060 0.000134138 5 6 0.000120976 -0.000004960 -0.000786576 6 6 -0.000092937 -0.000233116 0.000699902 7 6 0.000085393 -0.000154710 -0.000362391 8 1 0.000061449 0.000093536 0.000030449 9 1 0.000062982 0.000085827 -0.000060357 10 7 -0.000376592 0.000190928 0.000425779 11 6 -0.000007227 -0.000188663 0.000516777 12 6 0.000207112 0.000105185 -0.000789897 13 6 0.000025833 -0.000117664 0.000060822 14 6 -0.000278078 0.000492651 0.000082981 15 6 -0.000087303 -0.000003030 0.000135120 16 6 0.000030320 -0.000135631 -0.000041812 17 6 -0.000000903 -0.000161926 0.000149094 18 1 -0.000009889 0.000023532 0.000007517 19 1 0.000000093 0.000019957 -0.000013471 20 1 0.000040929 0.000040107 0.000005879 21 8 0.000229081 -0.000288977 0.000265906 22 6 0.000021912 0.000019319 -0.000413934 23 1 0.000026992 -0.000026810 0.000084437 24 1 0.000060709 -0.000020004 0.000012668 25 1 -0.000118591 -0.000053379 -0.000015324 26 8 0.000058264 0.000152467 0.000041092 27 1 -0.000017864 -0.000041156 -0.000076415 28 1 -0.000054747 0.000030097 -0.000036236 29 1 0.000018242 0.000040318 -0.000013222 30 1 0.000020881 0.000059473 0.000022779 31 1 -0.000048674 -0.000071225 -0.000009819 32 1 -0.000099461 -0.000102374 0.000047125 33 1 -0.000055699 -0.000059655 -0.000035442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789897 RMS 0.000196710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537649 RMS 0.000096723 Search for a local minimum. Step number 25 out of a maximum of 167 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 23 24 25 DE= -3.18D-06 DEPred=-3.12D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.6453D+00 8.8584D-01 Trust test= 1.02D+00 RLast= 2.95D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00007 0.00353 0.00799 0.01609 0.01994 Eigenvalues --- 0.02100 0.02640 0.02671 0.02725 0.02768 Eigenvalues --- 0.02774 0.02808 0.02833 0.02840 0.02841 Eigenvalues --- 0.02849 0.02853 0.02860 0.02870 0.02881 Eigenvalues --- 0.02889 0.02935 0.03039 0.03361 0.03624 Eigenvalues --- 0.04885 0.07127 0.07202 0.10277 0.10698 Eigenvalues --- 0.15704 0.15855 0.15920 0.15976 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16028 Eigenvalues --- 0.16086 0.16151 0.16233 0.16611 0.16753 Eigenvalues --- 0.20762 0.21986 0.22059 0.22444 0.23148 Eigenvalues --- 0.23619 0.24750 0.24932 0.24987 0.25098 Eigenvalues --- 0.25513 0.26428 0.27402 0.31074 0.31264 Eigenvalues --- 0.31978 0.32085 0.32131 0.32304 0.32364 Eigenvalues --- 0.32781 0.33096 0.33202 0.33232 0.33249 Eigenvalues --- 0.33285 0.33321 0.33566 0.34070 0.40918 Eigenvalues --- 0.44887 0.48747 0.50035 0.50340 0.50770 Eigenvalues --- 0.52184 0.52634 0.53384 0.53798 0.55404 Eigenvalues --- 0.56297 0.56482 0.56592 0.57167 0.57192 Eigenvalues --- 0.59652 0.79445 0.93299 Eigenvalue 1 is 7.12D-05 Eigenvector: D4 D3 D2 D1 D6 1 0.41170 0.41104 0.40708 0.40642 0.40623 D5 D69 D67 D68 D58 1 0.40557 -0.01423 -0.01419 -0.01382 0.00876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.24984881D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48366 1.74987 -1.23353 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01467091 RMS(Int)= 0.00037516 Iteration 2 RMS(Cart)= 0.00038838 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84886 0.00005 -0.00008 0.00002 -0.00006 2.84880 R2 2.06247 0.00003 -0.00037 0.00007 -0.00030 2.06217 R3 2.06965 -0.00015 0.00022 -0.00020 0.00003 2.06967 R4 2.06385 0.00004 0.00023 0.00009 0.00031 2.06417 R5 2.64156 0.00012 0.00035 0.00006 0.00041 2.64198 R6 2.63743 -0.00009 -0.00042 -0.00001 -0.00043 2.63700 R7 2.61974 0.00008 -0.00049 0.00004 -0.00046 2.61928 R8 2.05055 -0.00002 0.00007 -0.00000 0.00007 2.05062 R9 2.64491 -0.00002 0.00034 0.00004 0.00038 2.64529 R10 2.04698 -0.00002 0.00002 -0.00001 0.00001 2.04699 R11 2.64714 -0.00034 -0.00035 -0.00003 -0.00037 2.64677 R12 2.65262 0.00045 0.00010 -0.00026 -0.00016 2.65246 R13 2.62490 0.00031 0.00024 0.00011 0.00034 2.62525 R14 2.04751 -0.00002 0.00001 -0.00002 -0.00000 2.04751 R15 2.05049 -0.00001 -0.00006 -0.00001 -0.00006 2.05043 R16 2.41288 -0.00018 0.00005 -0.00007 -0.00002 2.41285 R17 2.76996 -0.00054 0.00058 -0.00022 0.00036 2.77033 R18 2.06575 0.00005 -0.00006 0.00004 -0.00002 2.06573 R19 2.64004 0.00008 -0.00014 0.00002 -0.00013 2.63991 R20 2.65554 0.00022 -0.00028 0.00016 -0.00012 2.65542 R21 2.65685 0.00010 -0.00006 0.00010 0.00005 2.65690 R22 2.57406 0.00011 -0.00008 0.00003 -0.00005 2.57401 R23 2.61488 0.00010 -0.00015 0.00004 -0.00010 2.61478 R24 2.59643 -0.00042 0.00035 -0.00024 0.00012 2.59655 R25 2.64637 0.00014 -0.00011 0.00012 0.00001 2.64638 R26 2.04351 -0.00000 0.00002 -0.00001 0.00000 2.04351 R27 2.60604 0.00002 0.00004 -0.00004 0.00000 2.60604 R28 2.04619 -0.00002 0.00001 -0.00001 0.00000 2.04619 R29 2.04396 -0.00003 0.00001 -0.00001 -0.00000 2.04396 R30 2.68840 -0.00032 0.00032 -0.00020 0.00012 2.68852 R31 2.06636 0.00001 -0.00004 0.00001 -0.00003 2.06633 R32 2.06607 0.00006 -0.00009 0.00006 -0.00004 2.06603 R33 2.05544 -0.00002 0.00001 -0.00001 -0.00000 2.05544 R34 1.82929 -0.00007 0.00005 -0.00004 0.00000 1.82930 A1 1.94508 -0.00003 0.00004 -0.00015 -0.00011 1.94497 A2 1.93894 0.00001 -0.00036 0.00013 -0.00023 1.93871 A3 1.94566 0.00000 0.00035 -0.00002 0.00033 1.94600 A4 1.87392 0.00004 0.00042 0.00020 0.00062 1.87454 A5 1.88591 -0.00005 0.00042 -0.00032 0.00010 1.88601 A6 1.87092 0.00003 -0.00088 0.00016 -0.00072 1.87021 A7 2.11250 0.00001 -0.00087 -0.00002 -0.00089 2.11161 A8 2.11672 0.00001 0.00084 0.00004 0.00087 2.11759 A9 2.05395 -0.00002 0.00003 -0.00001 0.00002 2.05396 A10 2.11799 -0.00003 -0.00009 0.00002 -0.00007 2.11792 A11 2.08416 0.00003 0.00001 0.00005 0.00006 2.08422 A12 2.08094 0.00000 0.00008 -0.00007 0.00001 2.08095 A13 2.10678 -0.00003 0.00006 -0.00001 0.00005 2.10683 A14 2.10815 0.00001 0.00008 -0.00003 0.00006 2.10821 A15 2.06823 0.00002 -0.00014 0.00003 -0.00011 2.06812 A16 2.06367 0.00011 -0.00001 0.00000 -0.00001 2.06366 A17 2.05911 0.00007 -0.00030 0.00017 -0.00013 2.05898 A18 2.15925 -0.00018 0.00029 -0.00016 0.00013 2.15939 A19 2.10273 -0.00002 -0.00007 0.00002 -0.00005 2.10267 A20 2.08943 0.00008 -0.00005 0.00006 0.00001 2.08944 A21 2.09027 -0.00006 0.00009 -0.00006 0.00003 2.09030 A22 2.12038 -0.00001 0.00005 -0.00001 0.00004 2.12042 A23 2.08359 0.00002 -0.00014 0.00001 -0.00012 2.08346 A24 2.07914 -0.00001 0.00008 -0.00000 0.00008 2.07921 A25 2.09581 0.00002 -0.00016 0.00017 0.00001 2.09582 A26 2.12996 0.00005 -0.00014 0.00008 -0.00007 2.12989 A27 2.12602 -0.00002 0.00007 -0.00002 0.00005 2.12608 A28 2.02708 -0.00003 0.00007 -0.00005 0.00001 2.02710 A29 2.08972 0.00003 -0.00008 0.00004 -0.00004 2.08968 A30 2.12380 0.00004 -0.00014 0.00004 -0.00009 2.12370 A31 2.06966 -0.00007 0.00021 -0.00008 0.00013 2.06980 A32 2.10041 0.00006 -0.00016 0.00008 -0.00009 2.10032 A33 2.10012 -0.00004 0.00011 -0.00005 0.00007 2.10019 A34 2.08265 -0.00002 0.00005 -0.00003 0.00002 2.08267 A35 2.09986 -0.00001 0.00005 -0.00003 0.00002 2.09988 A36 1.98400 0.00007 -0.00016 0.00005 -0.00011 1.98389 A37 2.19932 -0.00006 0.00011 -0.00001 0.00010 2.19942 A38 2.08429 -0.00001 0.00003 -0.00002 0.00001 2.08430 A39 2.10656 -0.00002 0.00011 -0.00002 0.00008 2.10664 A40 2.09234 0.00004 -0.00014 0.00004 -0.00010 2.09224 A41 2.10281 0.00001 -0.00005 0.00003 -0.00002 2.10279 A42 2.08172 -0.00001 0.00000 -0.00003 -0.00003 2.08169 A43 2.09866 -0.00001 0.00005 0.00000 0.00005 2.09870 A44 2.10934 0.00003 -0.00009 0.00003 -0.00006 2.10928 A45 2.05755 -0.00002 0.00011 -0.00006 0.00006 2.05761 A46 2.11630 -0.00001 -0.00003 0.00003 0.00000 2.11630 A47 2.06352 -0.00005 -0.00004 0.00004 -0.00000 2.06352 A48 1.93698 0.00008 -0.00019 0.00010 -0.00009 1.93688 A49 1.93788 -0.00006 0.00012 -0.00007 0.00004 1.93792 A50 1.85054 0.00003 -0.00017 0.00008 -0.00009 1.85046 A51 1.91443 -0.00005 0.00025 -0.00013 0.00012 1.91454 A52 1.91200 -0.00007 0.00022 -0.00009 0.00013 1.91213 A53 1.91091 0.00006 -0.00024 0.00012 -0.00012 1.91080 A54 1.87901 0.00006 -0.00008 0.00008 -0.00001 1.87901 D1 2.75332 -0.00007 0.05726 -0.00097 0.05629 2.80961 D2 -0.39592 -0.00001 0.05543 0.00054 0.05597 -0.33995 D3 -1.44095 -0.00002 0.05758 -0.00073 0.05685 -1.38410 D4 1.69299 0.00003 0.05575 0.00078 0.05653 1.74952 D5 0.64457 0.00002 0.05646 -0.00044 0.05601 0.70058 D6 -2.50468 0.00007 0.05463 0.00107 0.05569 -2.44898 D7 3.12746 0.00008 -0.00247 0.00179 -0.00067 3.12679 D8 -0.02904 0.00009 -0.00266 0.00184 -0.00082 -0.02986 D9 -0.00675 0.00003 -0.00070 0.00033 -0.00037 -0.00712 D10 3.11993 0.00004 -0.00090 0.00039 -0.00051 3.11942 D11 -3.11118 -0.00009 0.00251 -0.00186 0.00065 -3.11053 D12 0.04469 -0.00012 0.00297 -0.00213 0.00085 0.04554 D13 0.02301 -0.00004 0.00074 -0.00040 0.00034 0.02335 D14 -3.10430 -0.00007 0.00120 -0.00067 0.00053 -3.10377 D15 -0.02784 0.00001 -0.00003 0.00002 -0.00001 -0.02785 D16 3.12168 0.00001 -0.00036 0.00023 -0.00013 3.12155 D17 3.12863 0.00001 0.00017 -0.00003 0.00013 3.12877 D18 -0.00503 0.00001 -0.00017 0.00018 0.00001 -0.00501 D19 0.04544 -0.00004 0.00072 -0.00031 0.00042 0.04586 D20 3.13750 -0.00001 0.00032 -0.00009 0.00023 3.13774 D21 -3.10390 -0.00004 0.00105 -0.00052 0.00054 -3.10337 D22 -0.01184 -0.00001 0.00065 -0.00030 0.00035 -0.01149 D23 -0.02934 0.00003 -0.00068 0.00024 -0.00044 -0.02978 D24 3.07014 0.00008 -0.00151 0.00078 -0.00074 3.06941 D25 -3.11834 -0.00001 -0.00023 -0.00000 -0.00024 -3.11858 D26 -0.01886 0.00004 -0.00107 0.00053 -0.00053 -0.01939 D27 2.52811 -0.00007 0.00112 -0.00140 -0.00028 2.52783 D28 -0.66595 -0.00004 0.00068 -0.00116 -0.00048 -0.66643 D29 -0.00485 0.00001 -0.00006 0.00012 0.00006 -0.00479 D30 3.12250 0.00004 -0.00052 0.00038 -0.00013 3.12237 D31 -3.10432 -0.00004 0.00078 -0.00042 0.00036 -3.10396 D32 0.02303 -0.00002 0.00032 -0.00016 0.00017 0.02320 D33 3.09305 0.00004 -0.00022 -0.00003 -0.00025 3.09280 D34 -0.06600 0.00005 -0.00069 0.00027 -0.00042 -0.06642 D35 3.12488 -0.00000 0.00048 0.00005 0.00053 3.12541 D36 -0.01654 -0.00001 0.00075 -0.00013 0.00062 -0.01592 D37 -0.00019 -0.00002 0.00093 -0.00024 0.00069 0.00050 D38 3.14157 -0.00003 0.00120 -0.00042 0.00078 -3.14083 D39 -3.13966 -0.00003 0.00074 -0.00048 0.00026 -3.13940 D40 0.00299 -0.00003 0.00076 -0.00052 0.00025 0.00324 D41 0.00177 -0.00002 0.00048 -0.00030 0.00018 0.00194 D42 -3.13877 -0.00002 0.00050 -0.00034 0.00016 -3.13861 D43 3.13959 0.00001 -0.00032 0.00025 -0.00007 3.13951 D44 -0.00095 0.00001 -0.00027 0.00022 -0.00005 -0.00100 D45 -0.00184 0.00000 -0.00006 0.00007 0.00001 -0.00182 D46 3.14082 0.00000 -0.00001 0.00004 0.00003 3.14085 D47 -0.00114 0.00002 -0.00067 0.00038 -0.00028 -0.00143 D48 3.14086 0.00003 -0.00065 0.00028 -0.00037 3.14048 D49 3.13941 0.00002 -0.00069 0.00042 -0.00027 3.13914 D50 -0.00178 0.00003 -0.00068 0.00032 -0.00036 -0.00214 D51 -3.13275 -0.00004 0.00144 -0.00144 0.00000 -3.13275 D52 0.00988 -0.00004 0.00146 -0.00148 -0.00001 0.00987 D53 0.00053 -0.00001 0.00042 -0.00023 0.00019 0.00072 D54 -3.13883 -0.00003 0.00093 -0.00054 0.00039 -3.13844 D55 -3.14152 -0.00003 0.00040 -0.00011 0.00029 -3.14123 D56 0.00230 -0.00004 0.00092 -0.00043 0.00049 0.00279 D57 -3.12160 0.00001 0.00200 -0.00311 -0.00111 -3.12271 D58 0.02042 0.00002 0.00201 -0.00322 -0.00120 0.01922 D59 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D60 -3.14101 -0.00000 0.00008 -0.00006 0.00002 -3.14099 D61 3.13879 0.00001 -0.00050 0.00031 -0.00019 3.13859 D62 -0.00163 0.00001 -0.00043 0.00025 -0.00018 -0.00181 D63 0.00126 0.00001 -0.00019 0.00008 -0.00011 0.00116 D64 -3.14142 0.00001 -0.00024 0.00011 -0.00013 -3.14155 D65 -3.14152 0.00001 -0.00026 0.00014 -0.00012 3.14155 D66 -0.00102 0.00001 -0.00031 0.00017 -0.00014 -0.00116 D67 -1.09395 0.00013 -0.00481 0.00462 -0.00019 -1.09414 D68 1.04021 0.00009 -0.00454 0.00447 -0.00008 1.04013 D69 3.11432 0.00015 -0.00487 0.00462 -0.00025 3.11407 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.099767 0.001800 NO RMS Displacement 0.014673 0.001200 NO Predicted change in Energy=-8.478716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806473 -0.251535 -0.311280 2 6 0 0.388675 -0.164740 1.134585 3 6 0 1.120447 -0.811028 2.135299 4 6 0 0.753103 -0.721976 3.468829 5 6 0 -0.348642 0.049425 3.856918 6 6 0 -1.100279 0.681028 2.858006 7 6 0 -0.733155 0.568727 1.522887 8 1 0 -1.341369 1.052042 0.765394 9 1 0 -1.996401 1.228295 3.125256 10 7 0 -0.672176 0.095233 5.221974 11 6 0 -1.134414 1.169482 5.734434 12 6 0 -1.542668 1.247393 7.140278 13 6 0 -2.024042 2.453118 7.656093 14 6 0 -2.416636 2.542948 9.003147 15 6 0 -2.331541 1.437233 9.830632 16 6 0 -1.850001 0.227536 9.314991 17 6 0 -1.463552 0.134439 7.994463 18 1 0 -1.089907 -0.793523 7.583161 19 1 0 -1.784957 -0.636357 9.964539 20 1 0 -2.634501 1.498509 10.866895 21 8 0 -2.866143 3.790022 9.364697 22 6 0 -3.266655 3.995891 10.714252 23 1 0 -4.120986 3.363105 10.969874 24 1 0 -2.441440 3.796775 11.403216 25 1 0 -3.554387 5.042397 10.785728 26 8 0 -2.118937 3.553346 6.858707 27 1 0 -2.462445 4.279118 7.399377 28 1 0 -1.233147 2.089562 5.152494 29 1 0 1.315809 -1.241478 4.234888 30 1 0 1.985881 -1.406203 1.862680 31 1 0 -0.016234 0.006052 -0.980337 32 1 0 1.630623 0.437327 -0.525202 33 1 0 1.150745 -1.255656 -0.568877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507518 0.000000 3 C 2.529301 1.398073 0.000000 4 C 3.809643 2.427347 1.386064 0.000000 5 C 4.335751 2.828533 2.421275 1.399826 0.000000 6 C 3.814413 2.429504 2.771311 2.403445 1.400609 7 C 2.531294 1.395441 2.390526 2.767953 2.421823 8 H 2.733452 2.147070 3.377604 3.852598 3.398274 9 H 4.675016 3.404689 3.854036 3.388417 2.154106 10 N 5.737904 4.230809 3.682712 2.402659 1.403621 11 C 6.506687 5.025789 4.686213 3.503327 2.323151 12 C 7.955562 6.464717 6.031509 4.756945 3.693411 13 C 8.877273 7.429970 7.142942 5.943647 4.797753 14 C 10.244809 8.781550 8.421844 7.164891 6.080949 15 C 10.749765 9.251332 8.728634 7.392548 6.445399 16 C 9.997572 8.490265 7.839015 6.469570 5.663600 17 C 8.619011 7.111834 6.473080 5.111592 4.285969 18 H 8.137088 6.645728 5.879215 4.508828 3.891648 19 H 10.604530 9.105778 8.352777 6.974477 6.311604 20 H 11.826012 10.325883 9.781328 8.434323 7.514305 21 O 11.110662 9.693747 9.451283 8.259439 7.117971 22 C 12.497733 11.065365 10.768081 9.534825 8.432819 23 H 12.830039 11.380494 11.088089 9.834140 8.706618 24 H 12.812773 11.364327 10.945920 9.673609 8.681535 25 H 13.045551 11.653608 11.443189 10.262528 9.122225 26 O 8.628084 7.271716 7.200830 6.165895 4.941877 27 H 9.521914 8.192946 8.152129 7.127404 5.908255 28 H 6.284394 4.884238 4.801697 3.832057 2.573524 29 H 4.680497 3.410399 2.152144 1.083220 2.140020 30 H 2.729535 2.149982 1.085141 2.137200 3.397916 31 H 1.091254 2.160096 3.415677 4.573508 4.848856 32 H 1.095225 2.158660 2.982773 4.250448 4.823995 33 H 1.092310 2.161627 2.740654 4.092188 4.851707 6 7 8 9 10 6 C 0.000000 7 C 1.389221 0.000000 8 H 2.138878 1.085040 0.000000 9 H 1.083493 2.144389 2.455418 0.000000 10 N 2.472807 3.729766 4.606995 2.726468 0.000000 11 C 2.917806 4.273060 4.974734 2.748507 1.276828 12 C 4.342158 5.715854 6.381052 4.040624 2.401067 13 C 5.197622 6.544733 7.064756 4.693553 3.648575 14 C 6.554564 7.917446 8.440354 6.037758 4.830292 15 C 7.120771 8.504574 9.127286 6.716997 5.078798 16 C 6.516164 7.879127 8.604309 6.271824 4.261170 17 C 5.178216 6.527127 7.288097 5.018927 2.883489 18 H 4.949899 6.221729 7.067622 4.978192 2.557262 19 H 7.259966 8.591857 9.363318 7.092069 4.925996 20 H 8.195391 9.580715 10.193716 7.772591 6.138814 21 O 7.424362 8.741874 9.152567 6.800700 5.968845 22 C 8.797847 10.131400 10.552381 8.177163 7.218835 23 H 9.062042 10.417846 10.825834 8.402934 7.457321 24 H 9.193868 10.533728 11.041149 8.678697 7.418858 25 H 9.375125 10.666457 11.010335 8.698134 7.983541 26 O 5.029263 6.268917 6.632465 4.399947 4.090300 27 H 5.951957 7.161744 7.461940 5.271890 5.044902 28 H 2.695607 3.966986 4.509413 2.331102 2.072888 29 H 3.380727 3.850979 4.935404 4.278060 2.590988 30 H 3.856370 3.377716 4.279906 4.938952 4.539211 31 H 4.045197 2.663965 2.428508 4.719198 6.237537 32 H 4.354688 3.130396 3.297916 5.206417 6.200802 33 H 4.534466 3.354539 3.649162 5.451712 6.219477 11 12 13 14 15 11 C 0.000000 12 C 1.465995 0.000000 13 C 2.476274 1.396981 0.000000 14 C 3.770277 2.431576 1.405971 0.000000 15 C 4.275938 2.810047 2.419752 1.383683 0.000000 16 C 3.770904 2.421557 2.781268 2.404050 1.400405 17 C 2.507464 1.405190 2.409339 2.779699 2.412922 18 H 2.696880 2.136932 3.379142 3.861167 3.401332 19 H 4.645219 3.403479 3.864058 3.381017 2.148596 20 H 5.357302 3.891379 3.404877 2.147528 1.081379 21 O 4.800513 3.628303 2.327182 1.374033 2.457338 22 C 6.110125 4.826972 3.643703 2.400303 2.863905 23 H 6.414158 5.078362 4.025717 2.728640 2.865129 24 H 6.383265 5.047749 4.002570 2.707956 2.837698 25 H 6.809649 5.633682 4.340615 3.274037 3.924890 26 O 2.813554 2.393488 1.362106 2.389174 3.654514 27 H 3.769023 3.178753 1.895357 2.363993 3.742252 28 H 1.093138 2.180903 2.650603 4.053854 4.849431 29 H 3.750327 4.775632 6.042291 7.140681 7.196597 30 H 5.600078 6.880791 8.033522 9.271690 9.498080 31 H 6.905942 8.355556 9.198225 10.576754 11.148362 32 H 6.882189 8.335801 9.184420 10.564250 11.132918 33 H 7.129865 8.541125 9.564748 10.898590 11.292819 16 17 18 19 20 16 C 0.000000 17 C 1.379059 0.000000 18 H 2.149312 1.081616 0.000000 19 H 1.082799 2.139773 2.485711 0.000000 20 H 2.153885 3.388610 4.292097 2.468527 0.000000 21 O 3.704905 4.148263 5.228553 4.595825 2.749780 22 C 4.262082 5.055615 6.122128 4.920897 2.580666 23 H 4.210440 5.132184 6.159125 4.739560 2.386831 24 H 4.177314 5.097898 6.122932 4.706742 2.367897 25 H 5.315156 6.020864 7.098455 6.004456 3.662229 26 O 4.143269 3.661748 4.525373 5.226027 4.533623 27 H 4.523271 4.304681 5.258262 5.585781 4.448042 28 H 4.601525 3.457222 3.773703 5.557959 5.913334 29 H 6.163425 4.873644 4.147175 6.542922 8.191215 30 H 8.539323 7.202148 6.523783 8.969504 10.529064 31 H 10.459710 9.091658 8.667501 11.105466 12.224551 32 H 10.439739 9.069198 8.640707 11.083937 12.210539 33 H 10.435286 9.060779 8.466983 10.952385 12.356796 21 22 23 24 25 21 O 0.000000 22 C 1.422705 0.000000 23 H 2.081701 1.093455 0.000000 24 H 2.082301 1.093297 1.787940 0.000000 25 H 2.015305 1.087691 1.781843 1.780875 0.000000 26 O 2.625704 4.047015 4.576690 4.562437 4.438388 27 H 2.065108 3.422772 4.042065 4.032843 3.638999 28 H 4.827100 6.221125 6.618416 6.591363 6.770577 29 H 8.313823 9.508479 9.804130 9.533406 10.301427 30 H 10.335529 11.624203 11.957471 11.734308 12.324764 31 H 11.378055 12.776833 13.073879 13.175871 13.278689 32 H 11.369765 12.766050 13.182486 13.044337 13.267559 33 H 11.843570 13.206104 13.500625 13.481909 13.810532 26 27 28 29 30 26 O 0.000000 27 H 0.968022 0.000000 28 H 2.416288 3.369541 0.000000 29 H 6.455404 7.400416 4.293600 0.000000 30 H 8.149045 9.097554 5.779740 2.470527 0.000000 31 H 8.857497 9.719189 6.590410 5.525327 3.753089 32 H 8.848213 9.711411 6.570182 5.057267 3.037564 33 H 9.433256 10.352871 7.043260 4.806621 2.575381 31 32 33 31 H 0.000000 32 H 1.762181 0.000000 33 H 1.767215 1.760223 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532413 -0.746632 -0.093144 2 6 0 5.084123 -0.335054 -0.017826 3 6 0 4.644111 0.858940 -0.596942 4 6 0 3.311303 1.236202 -0.547239 5 6 0 2.356886 0.411154 0.059308 6 6 0 2.793571 -0.775432 0.661824 7 6 0 4.135254 -1.133528 0.621970 8 1 0 4.452500 -2.048471 1.111405 9 1 0 2.086245 -1.398313 1.196302 10 7 0 1.024412 0.851810 0.081365 11 6 0 0.070260 0.010738 -0.030348 12 6 0 -1.336502 0.415869 0.047307 13 6 0 -2.342499 -0.542041 -0.100797 14 6 0 -3.695813 -0.167265 -0.031235 15 6 0 -4.044300 1.154023 0.186324 16 6 0 -3.037115 2.115458 0.335848 17 6 0 -1.708300 1.752845 0.268260 18 1 0 -0.920310 2.484981 0.382025 19 1 0 -3.312552 3.148630 0.506563 20 1 0 -5.083149 1.448751 0.243838 21 8 0 -4.567842 -1.216203 -0.196354 22 6 0 -5.963575 -0.942065 -0.166872 23 1 0 -6.264427 -0.547226 0.807413 24 1 0 -6.241229 -0.234627 -0.952835 25 1 0 -6.460217 -1.893540 -0.343270 26 8 0 -2.022158 -1.848847 -0.312864 27 1 0 -2.849626 -2.344292 -0.395905 28 1 0 0.256456 -1.052033 -0.205839 29 1 0 2.983318 2.172168 -0.982854 30 1 0 5.361711 1.511414 -1.083624 31 1 0 6.774260 -1.494970 0.663385 32 1 0 6.768210 -1.180868 -1.070566 33 1 0 7.199030 0.106838 0.049519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4460424 0.1478548 0.1364649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.6990603452 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.56D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000429 0.000009 0.000008 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046699802 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0041 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 0.000200687 0.000107963 -0.000062833 2 6 0.000029397 0.000418836 0.000030654 3 6 0.000052773 -0.000149935 -0.000017792 4 6 -0.000002357 -0.000020608 0.000138329 5 6 0.000124937 -0.000016422 -0.000831969 6 6 -0.000128521 -0.000269952 0.000743944 7 6 0.000090990 -0.000184169 -0.000406385 8 1 0.000076418 0.000131292 0.000035469 9 1 0.000074432 0.000108661 -0.000061653 10 7 -0.000409632 0.000199959 0.000458233 11 6 -0.000023878 -0.000189830 0.000629448 12 6 0.000257904 0.000097360 -0.000957273 13 6 0.000017351 -0.000107227 0.000110855 14 6 -0.000288330 0.000570108 0.000049258 15 6 -0.000098989 -0.000036364 0.000163905 16 6 0.000027480 -0.000137959 -0.000042965 17 6 -0.000002690 -0.000187071 0.000189239 18 1 -0.000011815 0.000024203 0.000004558 19 1 0.000002235 0.000019391 -0.000015850 20 1 0.000047080 0.000053199 0.000008438 21 8 0.000225534 -0.000327832 0.000296240 22 6 0.000037366 0.000029281 -0.000460789 23 1 0.000024938 -0.000028662 0.000095944 24 1 0.000067241 -0.000030944 0.000015411 25 1 -0.000131759 -0.000056498 -0.000012731 26 8 0.000064106 0.000162660 0.000032937 27 1 -0.000016532 -0.000041241 -0.000076197 28 1 -0.000064690 0.000028530 -0.000048135 29 1 0.000029363 0.000055400 -0.000011839 30 1 0.000039531 0.000089886 0.000027247 31 1 -0.000080939 -0.000098640 -0.000029221 32 1 -0.000153099 -0.000128045 0.000054136 33 1 -0.000076531 -0.000085329 -0.000048615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957273 RMS 0.000223175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636623 RMS 0.000110664 Search for a local minimum. Step number 26 out of a maximum of 167 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 24 25 26 DE= 1.22D-06 DEPred=-8.48D-07 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.38D-01 DXMaxT set to 7.86D-01 ITU= -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00347 0.00798 0.01599 0.02023 Eigenvalues --- 0.02100 0.02640 0.02671 0.02726 0.02768 Eigenvalues --- 0.02774 0.02810 0.02833 0.02840 0.02841 Eigenvalues --- 0.02849 0.02854 0.02861 0.02870 0.02881 Eigenvalues --- 0.02889 0.02946 0.03049 0.03366 0.03811 Eigenvalues --- 0.04893 0.07129 0.07286 0.10279 0.10700 Eigenvalues --- 0.15703 0.15857 0.15920 0.15976 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16028 Eigenvalues --- 0.16086 0.16152 0.16230 0.16614 0.16751 Eigenvalues --- 0.20757 0.21986 0.22059 0.22446 0.23149 Eigenvalues --- 0.23621 0.24752 0.24940 0.24988 0.25099 Eigenvalues --- 0.25513 0.26421 0.27408 0.31058 0.31265 Eigenvalues --- 0.31979 0.32085 0.32131 0.32325 0.32427 Eigenvalues --- 0.32824 0.33103 0.33202 0.33232 0.33250 Eigenvalues --- 0.33286 0.33321 0.33566 0.34067 0.40914 Eigenvalues --- 0.44874 0.48754 0.50036 0.50339 0.50770 Eigenvalues --- 0.52187 0.52630 0.53385 0.53806 0.55402 Eigenvalues --- 0.56298 0.56475 0.56593 0.57113 0.57192 Eigenvalues --- 0.59659 0.79604 0.94248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.61648037D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23928 0.76072 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01200412 RMS(Int)= 0.00024568 Iteration 2 RMS(Cart)= 0.00025441 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84880 0.00006 0.00005 0.00005 0.00010 2.84890 R2 2.06217 0.00006 0.00023 0.00009 0.00032 2.06249 R3 2.06967 -0.00021 -0.00002 -0.00020 -0.00022 2.06945 R4 2.06417 0.00007 -0.00024 0.00008 -0.00016 2.06401 R5 2.64198 0.00014 -0.00031 0.00000 -0.00031 2.64166 R6 2.63700 -0.00009 0.00033 -0.00003 0.00030 2.63730 R7 2.61928 0.00009 0.00035 0.00004 0.00039 2.61967 R8 2.05062 -0.00002 -0.00005 -0.00000 -0.00006 2.05056 R9 2.64529 0.00000 -0.00029 -0.00009 -0.00037 2.64492 R10 2.04699 -0.00002 -0.00001 -0.00001 -0.00001 2.04698 R11 2.64677 -0.00034 0.00028 -0.00014 0.00015 2.64692 R12 2.65246 0.00049 0.00013 0.00017 0.00029 2.65275 R13 2.62525 0.00035 -0.00026 0.00005 -0.00022 2.62503 R14 2.04751 -0.00002 0.00000 -0.00001 -0.00001 2.04750 R15 2.05043 -0.00001 0.00005 0.00001 0.00006 2.05049 R16 2.41285 -0.00019 0.00002 -0.00006 -0.00005 2.41281 R17 2.77033 -0.00064 -0.00028 -0.00000 -0.00028 2.77005 R18 2.06573 0.00006 0.00001 0.00002 0.00003 2.06576 R19 2.63991 0.00012 0.00010 -0.00007 0.00003 2.63994 R20 2.65542 0.00027 0.00009 0.00003 0.00012 2.65554 R21 2.65690 0.00009 -0.00004 0.00008 0.00005 2.65695 R22 2.57401 0.00012 0.00004 0.00001 0.00005 2.57406 R23 2.61478 0.00013 0.00008 -0.00004 0.00004 2.61482 R24 2.59655 -0.00047 -0.00009 -0.00011 -0.00020 2.59635 R25 2.64638 0.00014 -0.00001 0.00006 0.00005 2.64643 R26 2.04351 -0.00000 -0.00000 0.00000 -0.00000 2.04351 R27 2.60604 0.00003 -0.00000 -0.00002 -0.00002 2.60602 R28 2.04619 -0.00002 -0.00000 -0.00001 -0.00001 2.04619 R29 2.04396 -0.00003 0.00000 -0.00001 -0.00001 2.04395 R30 2.68852 -0.00036 -0.00009 -0.00009 -0.00019 2.68834 R31 2.06633 0.00002 0.00002 -0.00001 0.00001 2.06634 R32 2.06603 0.00007 0.00003 0.00003 0.00006 2.06609 R33 2.05544 -0.00002 0.00000 -0.00001 -0.00001 2.05543 R34 1.82930 -0.00007 -0.00000 -0.00002 -0.00002 1.82927 A1 1.94497 -0.00003 0.00009 -0.00011 -0.00003 1.94494 A2 1.93871 0.00002 0.00017 0.00017 0.00034 1.93905 A3 1.94600 -0.00001 -0.00025 -0.00005 -0.00030 1.94569 A4 1.87454 0.00005 -0.00047 0.00018 -0.00029 1.87425 A5 1.88601 -0.00007 -0.00007 -0.00039 -0.00047 1.88554 A6 1.87021 0.00004 0.00054 0.00021 0.00075 1.87096 A7 2.11161 0.00002 0.00068 0.00004 0.00071 2.11232 A8 2.11759 0.00001 -0.00066 -0.00004 -0.00070 2.11688 A9 2.05396 -0.00002 -0.00001 0.00002 0.00000 2.05397 A10 2.11792 -0.00002 0.00005 -0.00001 0.00005 2.11796 A11 2.08422 0.00002 -0.00005 0.00002 -0.00003 2.08419 A12 2.08095 -0.00000 -0.00001 -0.00000 -0.00001 2.08094 A13 2.10683 -0.00004 -0.00004 -0.00006 -0.00010 2.10673 A14 2.10821 0.00001 -0.00004 0.00000 -0.00004 2.10817 A15 2.06812 0.00002 0.00008 0.00006 0.00014 2.06826 A16 2.06366 0.00012 0.00001 0.00012 0.00013 2.06379 A17 2.05898 0.00009 0.00010 0.00009 0.00019 2.05917 A18 2.15939 -0.00020 -0.00010 -0.00020 -0.00030 2.15909 A19 2.10267 -0.00002 0.00004 -0.00004 -0.00000 2.10267 A20 2.08944 0.00009 -0.00001 0.00006 0.00005 2.08949 A21 2.09030 -0.00006 -0.00002 0.00000 -0.00002 2.09027 A22 2.12042 -0.00001 -0.00003 -0.00001 -0.00004 2.12038 A23 2.08346 0.00003 0.00009 0.00001 0.00011 2.08357 A24 2.07921 -0.00002 -0.00006 0.00000 -0.00006 2.07916 A25 2.09582 0.00001 -0.00001 -0.00007 -0.00008 2.09574 A26 2.12989 0.00006 0.00005 0.00001 0.00007 2.12995 A27 2.12608 -0.00003 -0.00004 0.00001 -0.00003 2.12604 A28 2.02710 -0.00003 -0.00001 -0.00002 -0.00003 2.02707 A29 2.08968 0.00004 0.00003 0.00002 0.00005 2.08973 A30 2.12370 0.00006 0.00007 -0.00003 0.00004 2.12375 A31 2.06980 -0.00010 -0.00010 0.00001 -0.00009 2.06971 A32 2.10032 0.00007 0.00007 0.00002 0.00008 2.10041 A33 2.10019 -0.00005 -0.00005 0.00002 -0.00003 2.10015 A34 2.08267 -0.00002 -0.00001 -0.00003 -0.00005 2.08263 A35 2.09988 -0.00001 -0.00001 -0.00003 -0.00004 2.09984 A36 1.98389 0.00009 0.00009 -0.00002 0.00007 1.98396 A37 2.19942 -0.00008 -0.00008 0.00004 -0.00003 2.19939 A38 2.08430 -0.00001 -0.00001 0.00001 -0.00000 2.08430 A39 2.10664 -0.00003 -0.00006 0.00003 -0.00003 2.10661 A40 2.09224 0.00005 0.00008 -0.00004 0.00004 2.09227 A41 2.10279 0.00002 0.00002 0.00000 0.00002 2.10281 A42 2.08169 -0.00001 0.00002 -0.00003 -0.00001 2.08168 A43 2.09870 -0.00001 -0.00004 0.00003 -0.00000 2.09870 A44 2.10928 0.00003 0.00004 -0.00001 0.00003 2.10931 A45 2.05761 -0.00002 -0.00004 0.00001 -0.00003 2.05758 A46 2.11630 -0.00001 -0.00000 -0.00000 -0.00000 2.11630 A47 2.06352 -0.00007 0.00000 0.00002 0.00002 2.06354 A48 1.93688 0.00010 0.00007 0.00004 0.00012 1.93700 A49 1.93792 -0.00007 -0.00003 0.00001 -0.00002 1.93789 A50 1.85046 0.00004 0.00007 0.00000 0.00007 1.85052 A51 1.91454 -0.00006 -0.00009 -0.00003 -0.00012 1.91443 A52 1.91213 -0.00008 -0.00010 -0.00000 -0.00010 1.91203 A53 1.91080 0.00007 0.00009 -0.00002 0.00007 1.91086 A54 1.87901 0.00006 0.00000 0.00005 0.00005 1.87906 D1 2.80961 -0.00010 -0.04282 -0.00331 -0.04613 2.76348 D2 -0.33995 -0.00002 -0.04258 -0.00165 -0.04423 -0.38418 D3 -1.38410 -0.00004 -0.04325 -0.00304 -0.04628 -1.43038 D4 1.74952 0.00004 -0.04300 -0.00138 -0.04438 1.70514 D5 0.70058 0.00002 -0.04261 -0.00269 -0.04530 0.65528 D6 -2.44898 0.00010 -0.04237 -0.00103 -0.04340 -2.49238 D7 3.12679 0.00012 0.00051 0.00190 0.00241 3.12920 D8 -0.02986 0.00013 0.00062 0.00200 0.00262 -0.02724 D9 -0.00712 0.00005 0.00028 0.00030 0.00058 -0.00654 D10 3.11942 0.00005 0.00039 0.00040 0.00079 3.12021 D11 -3.11053 -0.00014 -0.00050 -0.00194 -0.00243 -3.11296 D12 0.04554 -0.00017 -0.00065 -0.00213 -0.00277 0.04277 D13 0.02335 -0.00006 -0.00026 -0.00033 -0.00059 0.02276 D14 -3.10377 -0.00009 -0.00041 -0.00052 -0.00093 -3.10470 D15 -0.02785 0.00001 0.00001 -0.00008 -0.00007 -0.02792 D16 3.12155 0.00002 0.00010 0.00015 0.00025 3.12180 D17 3.12877 -0.00000 -0.00010 -0.00018 -0.00028 3.12848 D18 -0.00501 0.00001 -0.00001 0.00005 0.00003 -0.00498 D19 0.04586 -0.00005 -0.00032 -0.00012 -0.00044 0.04543 D20 3.13774 -0.00001 -0.00018 0.00013 -0.00005 3.13769 D21 -3.10337 -0.00006 -0.00041 -0.00034 -0.00075 -3.10411 D22 -0.01149 -0.00002 -0.00027 -0.00010 -0.00036 -0.01185 D23 -0.02978 0.00003 0.00033 0.00009 0.00042 -0.02936 D24 3.06941 0.00010 0.00056 0.00053 0.00109 3.07050 D25 -3.11858 -0.00001 0.00018 -0.00018 -0.00000 -3.11858 D26 -0.01939 0.00005 0.00040 0.00026 0.00067 -0.01872 D27 2.52783 -0.00008 0.00021 -0.00152 -0.00131 2.52652 D28 -0.66643 -0.00004 0.00036 -0.00126 -0.00089 -0.66732 D29 -0.00479 0.00002 -0.00005 0.00014 0.00009 -0.00470 D30 3.12237 0.00005 0.00010 0.00033 0.00043 3.12280 D31 -3.10396 -0.00005 -0.00027 -0.00031 -0.00058 -3.10454 D32 0.02320 -0.00002 -0.00013 -0.00012 -0.00024 0.02295 D33 3.09280 0.00004 0.00019 -0.00001 0.00018 3.09298 D34 -0.06642 0.00006 0.00032 0.00005 0.00037 -0.06605 D35 3.12541 -0.00001 -0.00040 -0.00010 -0.00050 3.12491 D36 -0.01592 -0.00002 -0.00047 -0.00022 -0.00069 -0.01661 D37 0.00050 -0.00002 -0.00053 -0.00015 -0.00068 -0.00018 D38 -3.14083 -0.00003 -0.00059 -0.00027 -0.00086 3.14149 D39 -3.13940 -0.00003 -0.00020 -0.00021 -0.00041 -3.13981 D40 0.00324 -0.00003 -0.00019 -0.00027 -0.00046 0.00278 D41 0.00194 -0.00002 -0.00014 -0.00010 -0.00024 0.00171 D42 -3.13861 -0.00002 -0.00012 -0.00015 -0.00028 -3.13889 D43 3.13951 0.00001 0.00005 0.00017 0.00022 3.13974 D44 -0.00100 0.00001 0.00004 0.00015 0.00019 -0.00081 D45 -0.00182 0.00000 -0.00001 0.00005 0.00004 -0.00178 D46 3.14085 0.00000 -0.00002 0.00003 0.00001 3.14085 D47 -0.00143 0.00003 0.00022 0.00012 0.00034 -0.00109 D48 3.14048 0.00004 0.00028 -0.00011 0.00018 3.14066 D49 3.13914 0.00003 0.00020 0.00017 0.00038 3.13951 D50 -0.00214 0.00004 0.00027 -0.00005 0.00022 -0.00192 D51 -3.13275 -0.00004 -0.00000 -0.00119 -0.00119 -3.13394 D52 0.00987 -0.00004 0.00001 -0.00124 -0.00123 0.00864 D53 0.00072 -0.00002 -0.00015 -0.00009 -0.00023 0.00049 D54 -3.13844 -0.00003 -0.00030 -0.00024 -0.00054 -3.13898 D55 -3.14123 -0.00003 -0.00022 0.00017 -0.00006 -3.14129 D56 0.00279 -0.00005 -0.00037 0.00001 -0.00036 0.00243 D57 -3.12271 0.00002 0.00084 -0.00387 -0.00302 -3.12573 D58 0.01922 0.00003 0.00092 -0.00411 -0.00319 0.01603 D59 -0.00059 -0.00000 -0.00000 0.00004 0.00004 -0.00055 D60 -3.14099 -0.00000 -0.00001 0.00000 -0.00001 -3.14100 D61 3.13859 0.00001 0.00015 0.00019 0.00034 3.13894 D62 -0.00181 0.00001 0.00014 0.00016 0.00029 -0.00151 D63 0.00116 0.00001 0.00008 -0.00002 0.00006 0.00122 D64 -3.14155 0.00001 0.00010 -0.00000 0.00009 -3.14146 D65 3.14155 0.00001 0.00009 0.00002 0.00011 -3.14153 D66 -0.00116 0.00001 0.00010 0.00004 0.00014 -0.00102 D67 -1.09414 0.00014 0.00015 0.00418 0.00432 -1.08982 D68 1.04013 0.00008 0.00006 0.00418 0.00424 1.04437 D69 3.11407 0.00016 0.00019 0.00415 0.00434 3.11841 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.083211 0.001800 NO RMS Displacement 0.012005 0.001200 NO Predicted change in Energy=-2.841188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805316 -0.252269 -0.311585 2 6 0 0.389503 -0.164104 1.134822 3 6 0 1.120197 -0.811536 2.135355 4 6 0 0.752304 -0.723034 3.468982 5 6 0 -0.348795 0.049007 3.856920 6 6 0 -1.099190 0.682421 2.858111 7 6 0 -0.731625 0.570707 1.523183 8 1 0 -1.338686 1.055788 0.765850 9 1 0 -1.994382 1.231179 3.125404 10 7 0 -0.673263 0.094397 5.221926 11 6 0 -1.133491 1.169260 5.734845 12 6 0 -1.542409 1.247158 7.140342 13 6 0 -2.020936 2.453737 7.656843 14 6 0 -2.414653 2.543483 9.003602 15 6 0 -2.333113 1.436862 9.830267 16 6 0 -1.854320 0.226304 9.314011 17 6 0 -1.467020 0.133263 7.993742 18 1 0 -1.095562 -0.795367 7.581977 19 1 0 -1.792052 -0.638273 9.962914 20 1 0 -2.636482 1.498198 10.866406 21 8 0 -2.861212 3.791309 9.365805 22 6 0 -3.266030 3.996022 10.714147 23 1 0 -4.120727 3.362537 10.966822 24 1 0 -2.442814 3.796922 11.405549 25 1 0 -3.554729 5.042268 10.785467 26 8 0 -2.111905 3.555000 6.860384 27 1 0 -2.454949 4.280965 7.401067 28 1 0 -1.230041 2.089906 5.153401 29 1 0 1.314421 -1.243317 4.234935 30 1 0 1.985358 -1.407063 1.862761 31 1 0 -0.030015 -0.037981 -0.980547 32 1 0 1.598982 0.467455 -0.538193 33 1 0 1.189463 -1.244693 -0.557516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507570 0.000000 3 C 2.529713 1.397908 0.000000 4 C 3.810134 2.427412 1.386268 0.000000 5 C 4.335801 2.828483 2.421210 1.399629 0.000000 6 C 3.814153 2.429513 2.771274 2.403434 1.400687 7 C 2.530978 1.395600 2.390522 2.768022 2.421788 8 H 2.732879 2.147304 3.377655 3.852709 3.398265 9 H 4.674593 3.404723 3.854022 3.388403 2.154205 10 N 5.738129 4.230924 3.682952 2.402758 1.403775 11 C 6.506846 5.025692 4.686042 3.503018 2.323213 12 C 7.955584 6.464535 6.031383 4.756705 3.693392 13 C 8.877276 7.429675 7.142517 5.943140 4.797729 14 C 10.244859 8.781344 8.421646 7.164618 6.080996 15 C 10.749887 9.251297 8.728821 7.392624 6.445505 16 C 9.997740 8.490365 7.839513 6.469938 5.663734 17 C 8.619199 7.111953 6.473564 5.111955 4.286120 18 H 8.137360 6.646030 5.880097 4.509608 3.891874 19 H 10.604747 9.105999 8.353556 6.975104 6.311776 20 H 11.826141 10.325869 9.781552 8.434431 7.514424 21 O 11.110618 9.693375 9.450778 8.258892 7.117927 22 C 12.497624 11.064946 10.767881 9.534616 8.432719 23 H 12.827127 11.377504 11.085349 9.831374 8.703888 24 H 12.815519 11.366599 10.948489 9.676149 8.684099 25 H 13.045562 11.653250 11.443181 10.262562 9.122250 26 O 8.628014 7.271233 7.199932 6.164971 4.941795 27 H 9.521793 8.192397 8.151255 7.126554 5.908158 28 H 6.284468 4.883898 4.801102 3.831395 2.573466 29 H 4.681048 3.410406 2.152299 1.083214 2.139926 30 H 2.730170 2.149789 1.085109 2.137350 3.397805 31 H 1.091424 2.160252 3.410311 4.569423 4.848739 32 H 1.095107 2.158862 3.002151 4.265159 4.825551 33 H 1.092225 2.161393 2.728365 4.083617 4.850478 6 7 8 9 10 6 C 0.000000 7 C 1.389106 0.000000 8 H 2.138765 1.085071 0.000000 9 H 1.083490 2.144269 2.455238 0.000000 10 N 2.472815 3.729743 4.606916 2.726360 0.000000 11 C 2.917840 4.272922 4.974525 2.748482 1.276803 12 C 4.341990 5.715543 6.380617 4.040330 2.400956 13 C 5.197597 6.544457 7.064383 4.693538 3.648497 14 C 6.554469 7.917140 8.439875 6.037548 4.830272 15 C 7.120584 8.504272 9.126761 6.716564 5.078791 16 C 6.515897 7.878837 8.603777 6.271224 4.261156 17 C 5.177990 6.526890 7.287656 5.018391 2.883491 18 H 4.949625 6.221543 7.067211 4.977531 2.557314 19 H 7.259650 8.591577 9.362765 7.091356 4.925998 20 H 8.195216 9.580425 10.193196 7.772176 6.138814 21 O 7.424284 8.741518 9.152070 6.800608 5.968753 22 C 8.797298 10.130637 10.551220 8.176214 7.218698 23 H 9.058913 10.414540 10.822230 8.399516 7.454500 24 H 9.195877 10.535549 11.042468 8.680146 7.421401 25 H 9.374483 10.665585 11.008887 8.696876 7.983562 26 O 5.029463 6.268724 6.632290 4.400458 4.090233 27 H 5.951979 7.161382 7.461495 5.272060 5.044840 28 H 2.695644 3.966721 4.509081 2.331181 2.072861 29 H 3.380773 3.851050 4.935525 4.278126 2.591239 30 H 3.856306 3.377704 4.279966 4.938918 4.539454 31 H 4.049371 2.670472 2.441076 4.725287 6.237144 32 H 4.342950 3.113143 3.267500 5.188206 6.203325 33 H 4.540727 3.363862 3.665385 5.461750 6.218108 11 12 13 14 15 11 C 0.000000 12 C 1.465845 0.000000 13 C 2.476190 1.396995 0.000000 14 C 3.770230 2.431667 1.405997 0.000000 15 C 4.275884 2.810142 2.419765 1.383703 0.000000 16 C 3.770834 2.421625 2.781263 2.404089 1.400433 17 C 2.507418 1.405253 2.409341 2.779745 2.412947 18 H 2.696868 2.136966 3.379142 3.861209 3.401350 19 H 4.645153 3.403540 3.864049 3.381048 2.148611 20 H 5.357248 3.891475 3.404886 2.147526 1.081379 21 O 4.800420 3.628310 2.327169 1.373928 2.457242 22 C 6.109971 4.826925 3.643626 2.400141 2.863717 23 H 6.411523 5.075874 4.023804 2.726861 2.862787 24 H 6.385594 5.050150 4.004363 2.709474 2.839618 25 H 6.809652 5.633758 4.340657 3.273950 3.924756 26 O 2.813518 2.393499 1.362131 2.389185 3.654538 27 H 3.768986 3.178788 1.895403 2.364020 3.742297 28 H 1.093155 2.180764 2.650492 4.053774 4.849361 29 H 3.750004 4.775493 6.041711 7.140450 7.196916 30 H 5.599794 6.880617 8.032904 9.271381 9.498329 31 H 6.911699 8.359889 9.207439 10.584596 11.151373 32 H 6.878222 8.332837 9.176477 10.557699 11.131311 33 H 7.128611 8.539875 9.563511 10.897472 11.291825 16 17 18 19 20 16 C 0.000000 17 C 1.379047 0.000000 18 H 2.149294 1.081612 0.000000 19 H 1.082796 2.139756 2.485686 0.000000 20 H 2.153932 3.388642 4.292126 2.468577 0.000000 21 O 3.704832 4.148208 5.228495 4.595742 2.749667 22 C 4.261933 5.055487 6.121995 4.920737 2.580433 23 H 4.207653 5.129286 6.156051 4.736776 2.385126 24 H 4.179733 5.100490 6.125676 4.709102 2.369032 25 H 5.315080 6.020846 7.098439 6.004346 3.661988 26 O 4.143290 3.661783 4.525410 5.226044 4.533633 27 H 4.523316 4.304730 5.258309 5.585822 4.448070 28 H 4.601457 3.457187 3.773707 5.557898 5.913258 29 H 6.164229 4.874424 4.148659 6.544157 8.191578 30 H 8.540032 7.202808 6.525004 8.970638 10.529367 31 H 10.458291 9.090223 8.661746 11.100651 12.227175 32 H 10.442671 9.072263 8.648263 11.090310 12.209278 33 H 10.434342 9.059783 8.466084 10.951558 12.355861 21 22 23 24 25 21 O 0.000000 22 C 1.422607 0.000000 23 H 2.081701 1.093460 0.000000 24 H 2.082221 1.093326 1.787894 0.000000 25 H 2.015268 1.087688 1.781779 1.780939 0.000000 26 O 2.625726 4.046973 4.575504 4.563612 4.438467 27 H 2.065190 3.422798 4.041403 4.033649 3.639130 28 H 4.826990 6.220966 6.616004 6.593487 6.770582 29 H 8.313194 9.508490 9.801685 9.536169 10.301780 30 H 10.334795 11.624002 11.954801 11.736906 12.324817 31 H 11.389738 12.787135 13.078114 13.188762 13.291788 32 H 11.359159 12.756734 13.170495 13.041259 13.255751 33 H 11.842364 13.204806 13.499446 13.480587 13.809291 26 27 28 29 30 26 O 0.000000 27 H 0.968010 0.000000 28 H 2.416190 3.369442 0.000000 29 H 6.454188 7.399340 4.292812 0.000000 30 H 8.147752 9.096308 5.778918 2.470664 0.000000 31 H 8.872653 9.735761 6.602521 5.519202 3.744397 32 H 8.834170 9.695827 6.559722 5.078431 3.070453 33 H 9.431931 10.351506 7.041884 4.794080 2.552949 31 32 33 31 H 0.000000 32 H 1.762037 0.000000 33 H 1.766985 1.760548 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.532551 -0.746548 -0.090387 2 6 0 5.083975 -0.335220 -0.018238 3 6 0 4.644012 0.858023 -0.598542 4 6 0 3.311108 1.235689 -0.548818 5 6 0 2.356947 0.411557 0.058920 6 6 0 2.793492 -0.774780 0.662208 7 6 0 4.134969 -1.133201 0.622318 8 1 0 4.451983 -2.048122 1.112013 9 1 0 2.086047 -1.397462 1.196752 10 7 0 1.024332 0.852267 0.081173 11 6 0 0.070250 0.011164 -0.030638 12 6 0 -1.336423 0.416079 0.046954 13 6 0 -2.342356 -0.541808 -0.101864 14 6 0 -3.695753 -0.167317 -0.031873 15 6 0 -4.044406 1.153824 0.186441 16 6 0 -3.037314 2.115302 0.336570 17 6 0 -1.708463 1.752907 0.268791 18 1 0 -0.920577 2.485063 0.383104 19 1 0 -3.312885 3.148339 0.507863 20 1 0 -5.083304 1.448412 0.243792 21 8 0 -4.567620 -1.216161 -0.197561 22 6 0 -5.963315 -0.942812 -0.163961 23 1 0 -6.261329 -0.546530 0.810618 24 1 0 -6.243929 -0.236749 -0.950149 25 1 0 -6.460033 -1.894836 -0.337131 26 8 0 -2.021864 -1.848410 -0.315117 27 1 0 -2.849245 -2.344102 -0.397419 28 1 0 0.256557 -1.051623 -0.206019 29 1 0 2.983179 2.171101 -0.985649 30 1 0 5.361521 1.509652 -1.086417 31 1 0 6.784362 -1.459751 0.696467 32 1 0 6.759542 -1.223818 -1.049527 33 1 0 7.198016 0.113978 0.007626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4459751 0.1478568 0.1364726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7058522383 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.55D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000421 -0.000009 -0.000011 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046703895 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0041 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 0.000100537 0.000060265 -0.000072821 2 6 -0.000072046 0.000236392 0.000002038 3 6 0.000068781 -0.000109544 -0.000007546 4 6 0.000033674 0.000019058 0.000115181 5 6 0.000103982 0.000008188 -0.000700406 6 6 -0.000079320 -0.000190587 0.000653697 7 6 0.000085248 -0.000140249 -0.000359186 8 1 0.000052189 0.000079467 0.000032230 9 1 0.000057853 0.000082434 -0.000054156 10 7 -0.000354496 0.000159349 0.000384609 11 6 -0.000023479 -0.000165723 0.000542071 12 6 0.000224766 0.000081764 -0.000824144 13 6 0.000013482 -0.000089637 0.000099274 14 6 -0.000241327 0.000491477 0.000040284 15 6 -0.000085586 -0.000034677 0.000144671 16 6 0.000023165 -0.000118444 -0.000034685 17 6 -0.000003129 -0.000161664 0.000160119 18 1 -0.000010335 0.000021354 0.000004068 19 1 0.000002145 0.000017138 -0.000014582 20 1 0.000040476 0.000045011 0.000005159 21 8 0.000185455 -0.000284248 0.000254855 22 6 0.000034937 0.000029971 -0.000395032 23 1 0.000020708 -0.000024295 0.000081783 24 1 0.000057717 -0.000028176 0.000012195 25 1 -0.000112038 -0.000049191 -0.000011283 26 8 0.000053200 0.000140627 0.000027874 27 1 -0.000012314 -0.000035471 -0.000066723 28 1 -0.000056623 0.000025459 -0.000042263 29 1 0.000017403 0.000037646 -0.000012504 30 1 0.000012665 0.000049728 0.000020969 31 1 -0.000027644 -0.000050893 0.000005432 32 1 -0.000063676 -0.000071260 0.000021542 33 1 -0.000046369 -0.000031269 -0.000012719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824144 RMS 0.000187007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548942 RMS 0.000091956 Search for a local minimum. Step number 27 out of a maximum of 167 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 23 24 25 26 27 DE= -4.09D-06 DEPred=-2.84D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.3227D+00 3.3205D-01 Trust test= 1.44D+00 RLast= 1.11D-01 DXMaxT set to 7.86D-01 ITU= 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00308 0.00793 0.01209 0.02010 Eigenvalues --- 0.02111 0.02468 0.02640 0.02676 0.02734 Eigenvalues --- 0.02769 0.02776 0.02822 0.02838 0.02840 Eigenvalues --- 0.02841 0.02854 0.02859 0.02867 0.02879 Eigenvalues --- 0.02889 0.02894 0.03045 0.03078 0.03379 Eigenvalues --- 0.04828 0.06976 0.07129 0.10271 0.10668 Eigenvalues --- 0.15657 0.15793 0.15907 0.15957 0.15991 Eigenvalues --- 0.15995 0.16001 0.16004 0.16009 0.16039 Eigenvalues --- 0.16085 0.16143 0.16291 0.16604 0.16740 Eigenvalues --- 0.20297 0.21924 0.22061 0.22231 0.23153 Eigenvalues --- 0.23505 0.24615 0.24939 0.24965 0.25045 Eigenvalues --- 0.25500 0.26267 0.27133 0.31077 0.31278 Eigenvalues --- 0.31954 0.32084 0.32131 0.32343 0.32482 Eigenvalues --- 0.32771 0.33061 0.33202 0.33231 0.33250 Eigenvalues --- 0.33286 0.33325 0.33559 0.34117 0.40564 Eigenvalues --- 0.43621 0.48058 0.49977 0.50352 0.50639 Eigenvalues --- 0.51796 0.52360 0.52791 0.53394 0.55151 Eigenvalues --- 0.56024 0.56355 0.56591 0.56981 0.57465 Eigenvalues --- 0.58097 0.60246 0.81662 Eigenvalue 1 is 7.27D-05 Eigenvector: D4 D6 D2 D3 D5 1 0.41640 0.41302 0.40955 0.40615 0.40277 D1 D12 D11 D8 D7 1 0.39930 -0.01308 -0.01187 0.01159 0.01139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.71866487D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61964 0.38036 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02185862 RMS(Int)= 0.00072812 Iteration 2 RMS(Cart)= 0.00075835 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84890 0.00005 0.00004 0.00033 0.00037 2.84927 R2 2.06249 0.00001 -0.00008 -0.00015 -0.00023 2.06226 R3 2.06945 -0.00010 -0.00031 -0.00045 -0.00076 2.06869 R4 2.06401 0.00002 0.00037 0.00030 0.00066 2.06467 R5 2.64166 0.00013 0.00032 0.00068 0.00100 2.64266 R6 2.63730 -0.00008 -0.00037 -0.00068 -0.00105 2.63625 R7 2.61967 0.00007 -0.00029 -0.00027 -0.00055 2.61912 R8 2.05056 -0.00002 0.00005 -0.00002 0.00002 2.05058 R9 2.64492 0.00001 0.00015 0.00024 0.00039 2.64531 R10 2.04698 -0.00002 -0.00000 -0.00005 -0.00005 2.04692 R11 2.64692 -0.00030 -0.00050 -0.00121 -0.00172 2.64520 R12 2.65275 0.00041 0.00014 0.00095 0.00110 2.65384 R13 2.62503 0.00031 0.00034 0.00107 0.00141 2.62644 R14 2.04750 -0.00002 -0.00002 -0.00007 -0.00009 2.04741 R15 2.05049 -0.00002 -0.00003 -0.00010 -0.00013 2.05036 R16 2.41281 -0.00016 -0.00012 -0.00024 -0.00036 2.41245 R17 2.77005 -0.00055 0.00027 -0.00128 -0.00101 2.76904 R18 2.06576 0.00005 0.00001 0.00019 0.00020 2.06596 R19 2.63994 0.00011 -0.00021 0.00011 -0.00010 2.63984 R20 2.65554 0.00023 -0.00005 0.00047 0.00043 2.65597 R21 2.65695 0.00008 0.00017 0.00021 0.00038 2.65733 R22 2.57406 0.00011 -0.00002 0.00023 0.00021 2.57426 R23 2.61482 0.00011 -0.00014 0.00023 0.00009 2.61491 R24 2.59635 -0.00040 -0.00009 -0.00091 -0.00100 2.59534 R25 2.64643 0.00012 0.00010 0.00024 0.00034 2.64678 R26 2.04351 -0.00000 0.00000 -0.00006 -0.00005 2.04346 R27 2.60602 0.00002 -0.00003 -0.00006 -0.00009 2.60593 R28 2.04619 -0.00002 -0.00001 -0.00007 -0.00008 2.04611 R29 2.04395 -0.00002 -0.00002 -0.00007 -0.00008 2.04387 R30 2.68834 -0.00031 -0.00006 -0.00088 -0.00094 2.68740 R31 2.06634 0.00002 -0.00004 0.00006 0.00002 2.06636 R32 2.06609 0.00006 0.00002 0.00021 0.00023 2.06631 R33 2.05543 -0.00002 -0.00001 -0.00007 -0.00008 2.05535 R34 1.82927 -0.00006 -0.00003 -0.00015 -0.00018 1.82909 A1 1.94494 -0.00003 -0.00027 -0.00073 -0.00100 1.94394 A2 1.93905 0.00003 0.00010 0.00119 0.00129 1.94035 A3 1.94569 -0.00002 0.00017 -0.00050 -0.00032 1.94537 A4 1.87425 0.00003 0.00078 0.00115 0.00192 1.87617 A5 1.88554 -0.00003 -0.00056 -0.00112 -0.00168 1.88386 A6 1.87096 0.00002 -0.00021 0.00004 -0.00018 1.87078 A7 2.11232 0.00000 -0.00062 -0.00072 -0.00135 2.11097 A8 2.11688 0.00001 0.00060 0.00070 0.00129 2.11817 A9 2.05397 -0.00002 0.00004 0.00004 0.00007 2.05404 A10 2.11796 -0.00002 -0.00007 -0.00002 -0.00009 2.11787 A11 2.08419 0.00002 0.00007 0.00010 0.00018 2.08436 A12 2.08094 -0.00000 -0.00000 -0.00007 -0.00007 2.08087 A13 2.10673 -0.00003 -0.00006 -0.00026 -0.00031 2.10641 A14 2.10817 0.00001 0.00005 0.00008 0.00013 2.10829 A15 2.06826 0.00002 0.00001 0.00017 0.00018 2.06845 A16 2.06379 0.00010 0.00019 0.00057 0.00075 2.06454 A17 2.05917 0.00007 0.00004 0.00032 0.00036 2.05953 A18 2.15909 -0.00017 -0.00022 -0.00085 -0.00107 2.15802 A19 2.10267 -0.00002 -0.00011 -0.00020 -0.00031 2.10235 A20 2.08949 0.00007 0.00011 0.00063 0.00074 2.09023 A21 2.09027 -0.00005 0.00003 -0.00036 -0.00034 2.08994 A22 2.12038 -0.00001 0.00002 -0.00003 -0.00001 2.12036 A23 2.08357 0.00003 -0.00008 0.00020 0.00012 2.08368 A24 2.07916 -0.00001 0.00006 -0.00014 -0.00008 2.07907 A25 2.09574 0.00001 -0.00011 -0.00017 -0.00028 2.09545 A26 2.12995 0.00006 -0.00003 0.00035 0.00032 2.13027 A27 2.12604 -0.00003 0.00005 -0.00030 -0.00025 2.12579 A28 2.02707 -0.00003 -0.00002 -0.00004 -0.00006 2.02701 A29 2.08973 0.00003 -0.00000 0.00018 0.00018 2.08991 A30 2.12375 0.00005 -0.00012 0.00018 0.00006 2.12380 A31 2.06971 -0.00008 0.00012 -0.00036 -0.00024 2.06947 A32 2.10041 0.00006 -0.00004 0.00036 0.00032 2.10073 A33 2.10015 -0.00004 0.00008 -0.00023 -0.00015 2.10000 A34 2.08263 -0.00001 -0.00004 -0.00013 -0.00017 2.08246 A35 2.09984 -0.00001 -0.00003 -0.00018 -0.00022 2.09962 A36 1.98396 0.00008 -0.00011 0.00020 0.00009 1.98404 A37 2.19939 -0.00007 0.00015 -0.00002 0.00013 2.19952 A38 2.08430 -0.00001 0.00002 -0.00003 -0.00000 2.08429 A39 2.10661 -0.00003 0.00012 -0.00010 0.00002 2.10663 A40 2.09227 0.00004 -0.00014 0.00013 -0.00001 2.09226 A41 2.10281 0.00001 -0.00001 0.00008 0.00006 2.10287 A42 2.08168 -0.00000 -0.00007 -0.00004 -0.00011 2.08157 A43 2.09870 -0.00001 0.00009 -0.00004 0.00004 2.09874 A44 2.10931 0.00003 -0.00006 0.00013 0.00007 2.10938 A45 2.05758 -0.00002 0.00006 -0.00008 -0.00002 2.05756 A46 2.11630 -0.00001 -0.00000 -0.00005 -0.00005 2.11624 A47 2.06354 -0.00006 0.00003 0.00022 0.00024 2.06378 A48 1.93700 0.00008 0.00000 0.00053 0.00053 1.93753 A49 1.93789 -0.00006 0.00004 -0.00020 -0.00016 1.93774 A50 1.85052 0.00004 -0.00007 0.00030 0.00023 1.85076 A51 1.91443 -0.00005 0.00004 -0.00052 -0.00048 1.91395 A52 1.91203 -0.00006 0.00010 -0.00054 -0.00044 1.91158 A53 1.91086 0.00006 -0.00013 0.00046 0.00033 1.91120 A54 1.87906 0.00006 0.00007 0.00033 0.00040 1.87945 D1 2.76348 -0.00005 0.03787 0.03765 0.07552 2.83900 D2 -0.38418 -0.00002 0.04031 0.04161 0.08192 -0.30226 D3 -1.43038 -0.00001 0.03874 0.03941 0.07815 -1.35223 D4 1.70514 0.00002 0.04118 0.04338 0.08455 1.78970 D5 0.65528 0.00002 0.03865 0.03992 0.07858 0.73385 D6 -2.49238 0.00005 0.04109 0.04389 0.08498 -2.40740 D7 3.12920 0.00006 0.00256 0.00571 0.00827 3.13747 D8 -0.02724 0.00007 0.00262 0.00637 0.00899 -0.01825 D9 -0.00654 0.00003 0.00020 0.00189 0.00209 -0.00445 D10 3.12021 0.00003 0.00026 0.00254 0.00280 3.12302 D11 -3.11296 -0.00007 -0.00263 -0.00601 -0.00864 -3.12161 D12 0.04277 -0.00009 -0.00279 -0.00747 -0.01027 0.03250 D13 0.02276 -0.00004 -0.00027 -0.00217 -0.00245 0.02031 D14 -3.10470 -0.00006 -0.00043 -0.00364 -0.00407 -3.10877 D15 -0.02792 0.00001 -0.00013 0.00022 0.00009 -0.02783 D16 3.12180 0.00001 0.00014 0.00053 0.00068 3.12248 D17 3.12848 0.00001 -0.00019 -0.00044 -0.00063 3.12785 D18 -0.00498 0.00000 0.00008 -0.00012 -0.00004 -0.00502 D19 0.04543 -0.00004 0.00013 -0.00203 -0.00190 0.04353 D20 3.13769 -0.00002 0.00038 -0.00120 -0.00082 3.13687 D21 -3.10411 -0.00004 -0.00014 -0.00234 -0.00248 -3.10659 D22 -0.01185 -0.00002 0.00012 -0.00151 -0.00139 -0.01325 D23 -0.02936 0.00003 -0.00020 0.00174 0.00154 -0.02782 D24 3.07050 0.00007 0.00030 0.00372 0.00401 3.07451 D25 -3.11858 0.00000 -0.00048 0.00082 0.00035 -3.11823 D26 -0.01872 0.00004 0.00002 0.00280 0.00282 -0.01591 D27 2.52652 -0.00006 -0.00268 -0.00548 -0.00816 2.51836 D28 -0.66732 -0.00003 -0.00240 -0.00455 -0.00695 -0.67427 D29 -0.00470 0.00001 0.00027 0.00037 0.00064 -0.00405 D30 3.12280 0.00003 0.00043 0.00183 0.00227 3.12506 D31 -3.10454 -0.00004 -0.00022 -0.00163 -0.00185 -3.10639 D32 0.02295 -0.00001 -0.00006 -0.00017 -0.00023 0.02273 D33 3.09298 0.00004 -0.00020 0.00014 -0.00006 3.09292 D34 -0.06605 0.00006 -0.00024 0.00065 0.00040 -0.06565 D35 3.12491 -0.00000 0.00025 -0.00050 -0.00025 3.12466 D36 -0.01661 -0.00001 0.00012 -0.00103 -0.00091 -0.01752 D37 -0.00018 -0.00002 0.00029 -0.00098 -0.00069 -0.00087 D38 3.14149 -0.00003 0.00016 -0.00151 -0.00135 3.14014 D39 -3.13981 -0.00003 -0.00014 -0.00136 -0.00151 -3.14132 D40 0.00278 -0.00003 -0.00024 -0.00142 -0.00167 0.00111 D41 0.00171 -0.00002 -0.00002 -0.00084 -0.00087 0.00084 D42 -3.13889 -0.00002 -0.00012 -0.00090 -0.00103 -3.13991 D43 3.13974 0.00001 0.00022 0.00056 0.00077 3.14051 D44 -0.00081 0.00001 0.00020 0.00056 0.00076 -0.00005 D45 -0.00178 0.00000 0.00009 0.00003 0.00012 -0.00166 D46 3.14085 0.00000 0.00008 0.00003 0.00011 3.14096 D47 -0.00109 0.00002 -0.00003 0.00130 0.00127 0.00018 D48 3.14066 0.00003 -0.00046 0.00105 0.00059 3.14125 D49 3.13951 0.00003 0.00007 0.00135 0.00143 3.14094 D50 -0.00192 0.00004 -0.00036 0.00110 0.00075 -0.00117 D51 -3.13394 -0.00003 -0.00192 -0.00333 -0.00525 -3.13919 D52 0.00864 -0.00003 -0.00202 -0.00339 -0.00541 0.00323 D53 0.00049 -0.00001 0.00000 -0.00090 -0.00090 -0.00041 D54 -3.13898 -0.00003 -0.00010 -0.00187 -0.00196 -3.14095 D55 -3.14129 -0.00003 0.00049 -0.00062 -0.00013 -3.14142 D56 0.00243 -0.00004 0.00039 -0.00159 -0.00120 0.00123 D57 -3.12573 0.00001 -0.00711 -0.00648 -0.01359 -3.13933 D58 0.01603 0.00003 -0.00757 -0.00674 -0.01432 0.00171 D59 -0.00055 -0.00000 0.00007 0.00009 0.00015 -0.00040 D60 -3.14100 -0.00000 0.00002 -0.00005 -0.00003 -3.14103 D61 3.13894 0.00001 0.00017 0.00104 0.00121 3.14014 D62 -0.00151 0.00001 0.00012 0.00090 0.00102 -0.00049 D63 0.00122 0.00001 -0.00012 0.00036 0.00024 0.00146 D64 -3.14146 0.00001 -0.00010 0.00035 0.00025 -3.14120 D65 -3.14153 0.00001 -0.00007 0.00049 0.00043 -3.14111 D66 -0.00102 0.00001 -0.00005 0.00049 0.00044 -0.00058 D67 -1.08982 0.00012 0.00661 0.01306 0.01967 -1.07015 D68 1.04437 0.00007 0.00670 0.01262 0.01932 1.06369 D69 3.11841 0.00013 0.00654 0.01324 0.01978 3.13819 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.154144 0.001800 NO RMS Displacement 0.021862 0.001200 NO Predicted change in Energy=-9.442674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798559 -0.257566 -0.313321 2 6 0 0.388892 -0.160667 1.134487 3 6 0 1.125868 -0.802216 2.134943 4 6 0 0.759509 -0.714642 3.468751 5 6 0 -0.346511 0.050504 3.857102 6 6 0 -1.101297 0.679257 2.859931 7 6 0 -0.734690 0.568784 1.523858 8 1 0 -1.344099 1.052104 0.767383 9 1 0 -1.997772 1.225466 3.127951 10 7 0 -0.670646 0.095104 5.222811 11 6 0 -1.129171 1.170127 5.736450 12 6 0 -1.537722 1.248090 7.141493 13 6 0 -2.014103 2.455126 7.658767 14 6 0 -2.409388 2.544696 9.005288 15 6 0 -2.329994 1.437392 9.831324 16 6 0 -1.852887 0.226225 9.314444 17 6 0 -1.465004 0.133346 7.994386 18 1 0 -1.095127 -0.795707 7.582266 19 1 0 -1.792312 -0.638755 9.962902 20 1 0 -2.632769 1.498815 10.867603 21 8 0 -2.854007 3.792559 9.367740 22 6 0 -3.275929 3.992807 10.710975 23 1 0 -4.124905 3.348491 10.955470 24 1 0 -2.457602 3.804686 11.411385 25 1 0 -3.579310 5.035099 10.778479 26 8 0 -2.101369 3.557518 6.863270 27 1 0 -2.447902 4.282659 7.402663 28 1 0 -1.224793 2.091146 5.155247 29 1 0 1.326593 -1.229612 4.234592 30 1 0 1.995051 -1.391653 1.861861 31 1 0 -0.019265 0.025825 -0.977998 32 1 0 1.643350 0.403954 -0.530335 33 1 0 1.107894 -1.272452 -0.574168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507767 0.000000 3 C 2.529381 1.398438 0.000000 4 C 3.809791 2.427557 1.385977 0.000000 5 C 4.335726 2.828082 2.420922 1.399838 0.000000 6 C 3.815313 2.429669 2.771395 2.403376 1.399780 7 C 2.531587 1.395043 2.390552 2.768108 2.421431 8 H 2.733887 2.146820 3.377789 3.852784 3.397757 9 H 4.675596 3.404619 3.854177 3.388622 2.153801 10 N 5.738614 4.231126 3.683418 2.403696 1.404354 11 C 6.508009 5.025296 4.684676 3.501703 2.323373 12 C 7.956096 6.463789 6.030258 4.755905 3.693294 13 C 8.878285 7.428525 7.140191 5.941093 4.797470 14 C 10.245978 8.780596 8.420302 7.163689 6.081140 15 C 10.750560 9.251006 8.728867 7.393147 6.445851 16 C 9.997904 8.490404 7.840658 6.471629 5.664153 17 C 8.619427 7.112073 6.474640 5.113601 4.286607 18 H 8.137317 6.646762 5.882703 4.513010 3.892730 19 H 10.604653 9.106434 8.355803 6.977933 6.312385 20 H 11.826747 10.325593 9.781690 8.435044 7.514766 21 O 11.111601 9.691793 9.448000 8.256539 7.117418 22 C 12.498089 11.063064 10.766447 9.533869 8.432011 23 H 12.815217 11.363990 11.072519 9.819242 8.691364 24 H 12.828609 11.377223 10.959798 9.688115 8.695848 25 H 13.046305 11.651146 11.442188 10.262407 9.121548 26 O 8.629478 7.269474 7.195791 6.161066 4.941226 27 H 9.523106 8.190273 8.147187 7.122932 5.907451 28 H 6.286146 4.882740 4.797852 3.828077 2.573088 29 H 4.680513 3.410657 2.152089 1.083186 2.140204 30 H 2.729316 2.150383 1.085122 2.137054 3.397605 31 H 1.091303 2.159621 3.418681 4.574752 4.846225 32 H 1.094704 2.159651 2.970916 4.245600 4.830537 33 H 1.092576 2.161603 2.749677 4.096060 4.847851 6 7 8 9 10 6 C 0.000000 7 C 1.389855 0.000000 8 H 2.139328 1.085003 0.000000 9 H 1.083442 2.144696 2.455530 0.000000 10 N 2.471821 3.729709 4.606542 2.725329 0.000000 11 C 2.918235 4.273542 4.975114 2.749872 1.276615 12 C 4.341177 5.715256 6.380062 4.039886 2.400530 13 C 5.197668 6.544639 7.064599 4.694744 3.648077 14 C 6.554112 7.917110 8.439535 6.037622 4.830203 15 C 7.119325 8.503733 9.125540 6.714946 5.078737 16 C 6.513898 7.877877 8.601930 6.268347 4.261027 17 C 5.176189 6.526155 7.286172 5.015850 2.883418 18 H 4.947324 6.220616 7.065340 4.974015 2.557491 19 H 7.257194 8.590354 9.360421 7.087601 4.925967 20 H 8.193894 9.579835 10.191893 7.770467 6.138731 21 O 7.424030 8.741322 9.151834 6.801328 5.968139 22 C 8.794745 10.128423 10.547736 8.172767 7.218001 23 H 9.044599 10.400752 10.807562 8.384628 7.441762 24 H 9.205175 10.545268 11.050402 8.687871 7.433214 25 H 9.371090 10.662450 11.003748 8.691671 7.983065 26 O 5.031029 6.269742 6.634033 4.404748 4.089790 27 H 5.952669 7.161586 7.462024 5.274676 5.044404 28 H 2.697621 3.967968 4.510786 2.335985 2.072639 29 H 3.380551 3.851129 4.935622 4.278254 2.592375 30 H 3.856447 3.377728 4.280158 4.939122 4.540084 31 H 4.040726 2.658180 2.419667 4.713008 6.235313 32 H 4.370673 3.146736 3.320997 5.226443 6.208756 33 H 4.525784 3.344694 3.635325 5.439709 6.215977 11 12 13 14 15 11 C 0.000000 12 C 1.465312 0.000000 13 C 2.475809 1.396941 0.000000 14 C 3.770105 2.432019 1.406198 0.000000 15 C 4.275675 2.810466 2.419829 1.383749 0.000000 16 C 3.770512 2.421829 2.781233 2.404284 1.400615 17 C 2.507184 1.405478 2.409318 2.779999 2.413107 18 H 2.696794 2.137120 3.379095 3.861420 3.401454 19 H 4.644858 3.403726 3.863978 3.381149 2.148674 20 H 5.357012 3.891771 3.404983 2.147553 1.081351 21 O 4.799841 3.628099 2.326962 1.373397 2.456891 22 C 6.109173 4.826596 3.643164 2.399435 2.863341 23 H 6.399833 5.064742 4.015201 2.718878 2.852667 24 H 6.396133 5.061061 4.012499 2.716469 2.849027 25 H 6.809056 5.633576 4.340361 3.273382 3.924460 26 O 2.813277 2.393441 1.362241 2.389336 3.654661 27 H 3.768709 3.178874 1.895692 2.364404 3.742705 28 H 1.093260 2.180331 2.650114 4.053614 4.849182 29 H 3.747679 4.774242 6.038420 7.138801 7.197704 30 H 5.597850 6.879189 8.029641 9.269437 9.498518 31 H 6.901097 8.350197 9.191006 10.569929 11.143314 32 H 6.895396 8.347978 9.200308 10.579961 11.145378 33 H 7.127029 8.537204 9.561533 10.895314 11.288782 16 17 18 19 20 16 C 0.000000 17 C 1.378997 0.000000 18 H 2.149183 1.081569 0.000000 19 H 1.082754 2.139703 2.485584 0.000000 20 H 2.154067 3.388740 4.292157 2.468614 0.000000 21 O 3.704568 4.147924 5.228170 4.595428 2.749509 22 C 4.261747 5.055170 6.121649 4.920579 2.580346 23 H 4.195662 5.116664 6.142674 4.724861 2.378128 24 H 4.191447 5.112717 6.138576 4.720687 2.375590 25 H 5.314998 6.020685 7.098256 6.004261 3.661856 26 O 4.143370 3.661876 4.525489 5.226083 4.533799 27 H 4.523672 4.304999 5.258522 5.586138 4.448570 28 H 4.601235 3.457079 3.773746 5.557697 5.913060 29 H 6.167126 4.877163 4.154506 6.549062 8.192539 30 H 8.541964 7.204544 6.528965 8.974287 10.529716 31 H 10.456419 9.088751 8.666633 11.103543 12.219590 32 H 10.448681 9.077773 8.645967 11.090493 12.222803 33 H 10.430575 9.056278 8.462151 10.947265 12.352595 21 22 23 24 25 21 O 0.000000 22 C 1.422111 0.000000 23 H 2.081650 1.093472 0.000000 24 H 2.081771 1.093446 1.787700 0.000000 25 H 2.014983 1.087644 1.781473 1.781211 0.000000 26 O 2.625658 4.046468 4.569956 4.568736 4.438065 27 H 2.065586 3.422656 4.038248 4.037128 3.639009 28 H 4.826411 6.220096 6.605616 6.602674 6.769886 29 H 8.309562 9.507913 9.790202 9.548332 10.302278 30 H 10.330907 11.622498 11.942217 11.748254 12.324071 31 H 11.369184 12.766163 13.050060 13.180368 13.265802 32 H 11.387746 12.784609 13.185856 13.076218 13.289581 33 H 11.840292 13.202095 13.478422 13.496057 13.807160 26 27 28 29 30 26 O 0.000000 27 H 0.967915 0.000000 28 H 2.415776 3.368917 0.000000 29 H 6.448060 7.393822 4.287728 0.000000 30 H 8.141808 9.090552 5.774398 2.470414 0.000000 31 H 8.848361 9.708470 6.582974 5.527979 3.759191 32 H 8.867540 9.732171 6.587769 5.047119 3.011728 33 H 9.430983 10.350496 7.041407 4.813921 2.595283 31 32 33 31 H 0.000000 32 H 1.762859 0.000000 33 H 1.766094 1.760390 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.533834 -0.743446 -0.081412 2 6 0 5.083118 -0.337541 -0.017969 3 6 0 4.643034 0.852897 -0.605176 4 6 0 3.310701 1.231577 -0.555964 5 6 0 2.357062 0.411356 0.058328 6 6 0 2.792565 -0.772025 0.666052 7 6 0 4.134411 -1.131969 0.626224 8 1 0 4.450730 -2.046068 1.117750 9 1 0 2.085091 -1.393195 1.202218 10 7 0 1.024103 0.852846 0.081049 11 6 0 0.070038 0.012318 -0.033053 12 6 0 -1.336203 0.416741 0.044826 13 6 0 -2.342098 -0.540651 -0.106902 14 6 0 -3.695804 -0.166912 -0.034863 15 6 0 -4.044612 1.153655 0.186941 16 6 0 -3.037492 2.114969 0.339603 17 6 0 -1.708627 1.753026 0.270686 18 1 0 -0.920935 2.484988 0.387152 19 1 0 -3.313273 3.147459 0.513577 20 1 0 -5.083519 1.448144 0.244109 21 8 0 -4.567083 -1.215141 -0.203109 22 6 0 -5.962427 -0.945516 -0.150984 23 1 0 -6.247732 -0.542592 0.824687 24 1 0 -6.256457 -0.245901 -0.938200 25 1 0 -6.459098 -1.900075 -0.309425 26 8 0 -2.021384 -1.846469 -0.325266 27 1 0 -2.848404 -2.343132 -0.404162 28 1 0 0.256504 -1.050226 -0.210392 29 1 0 2.982513 2.164169 -0.998522 30 1 0 5.360107 1.500860 -1.098573 31 1 0 6.765427 -1.509458 0.660567 32 1 0 6.787796 -1.150763 -1.065268 33 1 0 7.195257 0.107863 0.096114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4461752 0.1478501 0.1365059 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7410685024 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.54D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000169 0.000014 -0.000021 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046713497 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0041 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 -0.000059650 -0.000019392 -0.000018621 2 6 -0.000058041 -0.000065642 -0.000036566 3 6 0.000014229 -0.000009298 0.000032125 4 6 0.000078170 -0.000006246 -0.000004112 5 6 0.000029497 0.000051216 -0.000068772 6 6 -0.000010993 0.000016017 0.000079113 7 6 0.000025619 -0.000027269 -0.000113671 8 1 -0.000012806 0.000001774 0.000009067 9 1 0.000008842 0.000028436 -0.000000372 10 7 -0.000101497 -0.000052613 0.000085455 11 6 -0.000018208 0.000021308 0.000238568 12 6 0.000120825 -0.000026834 -0.000369992 13 6 -0.000021086 0.000040288 0.000118660 14 6 -0.000013177 0.000153799 -0.000102413 15 6 -0.000025468 -0.000079005 0.000054335 16 6 -0.000009347 0.000009430 -0.000008716 17 6 -0.000016073 -0.000055923 0.000103531 18 1 -0.000002298 -0.000003109 -0.000011605 19 1 0.000005221 -0.000006974 -0.000001823 20 1 0.000012834 0.000035490 0.000015002 21 8 -0.000001240 -0.000075043 0.000057521 22 6 0.000022451 0.000015693 -0.000082960 23 1 -0.000002514 -0.000007917 0.000023435 24 1 0.000016516 -0.000020922 0.000008856 25 1 -0.000032252 0.000001882 0.000011872 26 8 0.000024935 0.000008268 -0.000021524 27 1 -0.000005211 0.000004890 0.000011900 28 1 -0.000042051 -0.000013442 -0.000032288 29 1 0.000011751 0.000009534 0.000000574 30 1 -0.000007778 -0.000004759 -0.000001233 31 1 0.000020925 0.000036688 0.000002967 32 1 0.000031473 0.000024169 -0.000015168 33 1 0.000016399 0.000015508 0.000036858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369992 RMS 0.000062540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207612 RMS 0.000031932 Search for a local minimum. Step number 28 out of a maximum of 167 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 24 25 26 27 28 DE= -9.60D-06 DEPred=-9.44D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.3227D+00 6.0929D-01 Trust test= 1.02D+00 RLast= 2.03D-01 DXMaxT set to 7.86D-01 ITU= 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00324 0.00789 0.01187 0.01994 Eigenvalues --- 0.02111 0.02411 0.02640 0.02675 0.02732 Eigenvalues --- 0.02771 0.02778 0.02823 0.02839 0.02840 Eigenvalues --- 0.02841 0.02853 0.02859 0.02867 0.02880 Eigenvalues --- 0.02889 0.02899 0.03051 0.03076 0.03381 Eigenvalues --- 0.04825 0.07011 0.07120 0.10268 0.10661 Eigenvalues --- 0.15638 0.15775 0.15906 0.15964 0.15991 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16038 Eigenvalues --- 0.16086 0.16144 0.16325 0.16603 0.16752 Eigenvalues --- 0.20277 0.21919 0.22063 0.22209 0.23154 Eigenvalues --- 0.23487 0.24594 0.24942 0.24965 0.25041 Eigenvalues --- 0.25497 0.26248 0.27125 0.31138 0.31290 Eigenvalues --- 0.31950 0.32084 0.32132 0.32341 0.32435 Eigenvalues --- 0.32829 0.33060 0.33202 0.33231 0.33250 Eigenvalues --- 0.33286 0.33332 0.33561 0.34200 0.40584 Eigenvalues --- 0.43460 0.47810 0.49958 0.50344 0.50665 Eigenvalues --- 0.51613 0.52308 0.52824 0.53398 0.55128 Eigenvalues --- 0.55913 0.56349 0.56591 0.56923 0.57476 Eigenvalues --- 0.57976 0.60159 0.81704 Eigenvalue 1 is 5.69D-05 Eigenvector: D4 D6 D2 D3 D5 1 0.41537 0.41142 0.40893 0.40742 0.40347 D1 D27 D69 D12 D67 1 0.40097 -0.01108 0.01095 -0.01088 0.01087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.51694739D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22732 -2.00000 0.50077 1.27190 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01200912 RMS(Int)= 0.00024703 Iteration 2 RMS(Cart)= 0.00025577 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 -0.00001 -0.00001 0.00002 0.00000 2.84927 R2 2.06226 -0.00001 -0.00024 0.00005 -0.00019 2.06208 R3 2.06869 0.00004 0.00019 -0.00026 -0.00007 2.06862 R4 2.06467 -0.00002 0.00004 0.00025 0.00028 2.06495 R5 2.64266 0.00005 0.00026 0.00028 0.00053 2.64320 R6 2.63625 -0.00001 -0.00023 -0.00029 -0.00052 2.63573 R7 2.61912 0.00001 -0.00023 -0.00015 -0.00038 2.61874 R8 2.05058 -0.00000 0.00002 0.00002 0.00003 2.05062 R9 2.64531 0.00006 0.00027 0.00016 0.00043 2.64574 R10 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04693 R11 2.64520 0.00001 -0.00018 -0.00035 -0.00053 2.64467 R12 2.65384 0.00011 -0.00006 0.00038 0.00032 2.65417 R13 2.62644 0.00009 0.00027 0.00039 0.00065 2.62710 R14 2.04741 0.00001 -0.00000 0.00001 0.00000 2.04741 R15 2.05036 0.00000 -0.00005 0.00001 -0.00004 2.05032 R16 2.41245 0.00000 0.00003 -0.00004 -0.00001 2.41244 R17 2.76904 -0.00021 -0.00019 -0.00042 -0.00062 2.76842 R18 2.06596 0.00001 0.00001 0.00004 0.00005 2.06602 R19 2.63984 0.00011 0.00009 0.00011 0.00020 2.64004 R20 2.65597 0.00010 0.00004 0.00019 0.00023 2.65620 R21 2.65733 -0.00002 -0.00006 0.00001 -0.00004 2.65728 R22 2.57426 0.00002 0.00002 0.00004 0.00006 2.57432 R23 2.61491 0.00006 0.00008 0.00007 0.00015 2.61506 R24 2.59534 -0.00007 -0.00002 -0.00023 -0.00025 2.59509 R25 2.64678 0.00000 -0.00003 0.00003 0.00001 2.64678 R26 2.04346 0.00001 -0.00001 0.00004 0.00002 2.04348 R27 2.60593 0.00001 0.00002 -0.00003 -0.00001 2.60591 R28 2.04611 0.00000 -0.00001 0.00001 0.00000 2.04611 R29 2.04387 0.00001 -0.00000 0.00001 0.00001 2.04388 R30 2.68740 -0.00004 -0.00004 -0.00016 -0.00020 2.68720 R31 2.06636 0.00001 0.00002 0.00003 0.00005 2.06641 R32 2.06631 0.00002 -0.00000 0.00007 0.00007 2.06638 R33 2.05535 0.00001 -0.00001 0.00002 0.00002 2.05537 R34 1.82909 0.00001 -0.00000 0.00001 0.00000 1.82910 A1 1.94394 0.00002 -0.00004 0.00000 -0.00003 1.94390 A2 1.94035 0.00000 -0.00003 0.00005 0.00002 1.94037 A3 1.94537 -0.00004 0.00004 -0.00017 -0.00013 1.94524 A4 1.87617 -0.00002 0.00016 0.00039 0.00055 1.87672 A5 1.88386 0.00004 0.00032 -0.00025 0.00007 1.88393 A6 1.87078 0.00000 -0.00046 -0.00001 -0.00047 1.87031 A7 2.11097 0.00001 -0.00044 -0.00027 -0.00070 2.11027 A8 2.11817 -0.00001 0.00043 0.00024 0.00068 2.11885 A9 2.05404 0.00000 -0.00001 0.00003 0.00002 2.05406 A10 2.11787 0.00002 -0.00001 0.00004 0.00003 2.11790 A11 2.08436 -0.00001 0.00002 -0.00003 -0.00001 2.08435 A12 2.08087 -0.00001 -0.00001 -0.00001 -0.00002 2.08085 A13 2.10641 -0.00001 0.00004 -0.00013 -0.00009 2.10633 A14 2.10829 0.00000 0.00003 0.00002 0.00005 2.10835 A15 2.06845 0.00001 -0.00007 0.00010 0.00003 2.06848 A16 2.06454 -0.00001 -0.00004 0.00016 0.00012 2.06466 A17 2.05953 0.00002 -0.00008 0.00017 0.00008 2.05962 A18 2.15802 -0.00002 0.00012 -0.00032 -0.00020 2.15782 A19 2.10235 0.00001 0.00000 -0.00002 -0.00002 2.10234 A20 2.09023 0.00000 0.00006 0.00010 0.00016 2.09040 A21 2.08994 -0.00001 -0.00008 -0.00006 -0.00013 2.08980 A22 2.12036 -0.00001 0.00002 -0.00005 -0.00004 2.12033 A23 2.08368 0.00002 -0.00000 0.00014 0.00014 2.08383 A24 2.07907 -0.00001 -0.00002 -0.00009 -0.00010 2.07897 A25 2.09545 -0.00005 0.00006 -0.00029 -0.00023 2.09523 A26 2.13027 0.00003 0.00004 0.00016 0.00020 2.13048 A27 2.12579 -0.00003 -0.00006 -0.00020 -0.00026 2.12553 A28 2.02701 0.00000 0.00002 0.00005 0.00007 2.02707 A29 2.08991 0.00002 0.00001 0.00008 0.00009 2.09000 A30 2.12380 0.00004 0.00006 0.00009 0.00015 2.12395 A31 2.06947 -0.00005 -0.00006 -0.00017 -0.00023 2.06923 A32 2.10073 0.00002 0.00004 0.00011 0.00015 2.10088 A33 2.10000 -0.00001 -0.00006 -0.00002 -0.00008 2.09992 A34 2.08246 -0.00001 0.00002 -0.00009 -0.00006 2.08239 A35 2.09962 0.00001 -0.00000 -0.00003 -0.00003 2.09959 A36 1.98404 0.00008 0.00004 0.00026 0.00030 1.98435 A37 2.19952 -0.00009 -0.00004 -0.00023 -0.00027 2.19925 A38 2.08429 0.00000 -0.00001 -0.00000 -0.00001 2.08428 A39 2.10663 -0.00003 -0.00005 -0.00013 -0.00018 2.10645 A40 2.09226 0.00003 0.00006 0.00014 0.00019 2.09246 A41 2.10287 0.00001 0.00001 0.00001 0.00002 2.10290 A42 2.08157 0.00000 0.00003 0.00001 0.00004 2.08161 A43 2.09874 -0.00001 -0.00004 -0.00002 -0.00006 2.09868 A44 2.10938 0.00002 0.00003 0.00008 0.00010 2.10949 A45 2.05756 -0.00002 -0.00002 -0.00007 -0.00009 2.05746 A46 2.11624 -0.00000 -0.00001 -0.00000 -0.00001 2.11623 A47 2.06378 -0.00005 0.00003 -0.00009 -0.00007 2.06372 A48 1.93753 0.00002 0.00003 0.00011 0.00014 1.93767 A49 1.93774 -0.00002 -0.00005 0.00001 -0.00003 1.93770 A50 1.85076 0.00003 0.00004 0.00018 0.00022 1.85098 A51 1.91395 -0.00002 -0.00005 -0.00021 -0.00026 1.91369 A52 1.91158 -0.00002 -0.00009 -0.00017 -0.00025 1.91133 A53 1.91120 0.00001 0.00011 0.00008 0.00019 1.91139 A54 1.87945 -0.00001 0.00001 -0.00004 -0.00003 1.87942 D1 2.83900 0.00003 0.02734 0.01947 0.04682 2.88581 D2 -0.30226 0.00001 0.02583 0.02127 0.04711 -0.25515 D3 -1.35223 0.00002 0.02750 0.02000 0.04750 -1.30473 D4 1.78970 -0.00001 0.02599 0.02180 0.04779 1.83749 D5 0.73385 -0.00000 0.02693 0.01991 0.04684 0.78069 D6 -2.40740 -0.00003 0.02542 0.02171 0.04713 -2.36028 D7 3.13747 -0.00002 -0.00154 0.00233 0.00080 3.13826 D8 -0.01825 -0.00002 -0.00157 0.00258 0.00101 -0.01724 D9 -0.00445 -0.00000 -0.00008 0.00060 0.00052 -0.00394 D10 3.12302 0.00000 -0.00012 0.00085 0.00073 3.12375 D11 -3.12161 0.00002 0.00151 -0.00231 -0.00080 -3.12240 D12 0.03250 0.00002 0.00150 -0.00282 -0.00132 0.03118 D13 0.02031 0.00000 0.00005 -0.00057 -0.00052 0.01980 D14 -3.10877 -0.00001 0.00004 -0.00108 -0.00104 -3.10981 D15 -0.02783 0.00001 0.00016 -0.00002 0.00013 -0.02770 D16 3.12248 0.00000 -0.00012 0.00032 0.00020 3.12268 D17 3.12785 0.00000 0.00019 -0.00027 -0.00008 3.12777 D18 -0.00502 -0.00000 -0.00009 0.00007 -0.00001 -0.00503 D19 0.04353 -0.00002 -0.00019 -0.00058 -0.00077 0.04275 D20 3.13687 -0.00002 -0.00039 -0.00050 -0.00089 3.13598 D21 -3.10659 -0.00001 0.00008 -0.00092 -0.00084 -3.10743 D22 -0.01325 -0.00002 -0.00012 -0.00084 -0.00096 -0.01421 D23 -0.02782 0.00002 0.00016 0.00061 0.00077 -0.02705 D24 3.07451 0.00002 -0.00009 0.00134 0.00125 3.07577 D25 -3.11823 0.00002 0.00038 0.00051 0.00089 -3.11735 D26 -0.01591 0.00002 0.00014 0.00124 0.00137 -0.01453 D27 2.51836 -0.00000 0.00083 -0.00319 -0.00236 2.51600 D28 -0.67427 -0.00001 0.00061 -0.00309 -0.00248 -0.67675 D29 -0.00405 -0.00001 -0.00010 -0.00003 -0.00013 -0.00418 D30 3.12506 -0.00000 -0.00008 0.00048 0.00040 3.12546 D31 -3.10639 -0.00001 0.00015 -0.00077 -0.00062 -3.10701 D32 0.02273 -0.00000 0.00017 -0.00026 -0.00009 0.02263 D33 3.09292 0.00003 -0.00002 0.00026 0.00024 3.09316 D34 -0.06565 0.00004 -0.00002 0.00074 0.00072 -0.06493 D35 3.12466 -0.00001 0.00016 -0.00056 -0.00040 3.12426 D36 -0.01752 -0.00001 0.00022 -0.00075 -0.00052 -0.01804 D37 -0.00087 -0.00002 0.00016 -0.00101 -0.00085 -0.00172 D38 3.14014 -0.00003 0.00023 -0.00120 -0.00097 3.13917 D39 -3.14132 -0.00001 0.00006 -0.00053 -0.00047 3.14139 D40 0.00111 -0.00001 0.00012 -0.00057 -0.00045 0.00066 D41 0.00084 -0.00001 -0.00001 -0.00035 -0.00035 0.00049 D42 -3.13991 -0.00001 0.00005 -0.00039 -0.00033 -3.14025 D43 3.14051 0.00000 -0.00013 0.00022 0.00009 3.14060 D44 -0.00005 0.00000 -0.00009 0.00017 0.00007 0.00002 D45 -0.00166 0.00000 -0.00006 0.00003 -0.00003 -0.00169 D46 3.14096 -0.00000 -0.00003 -0.00002 -0.00005 3.14091 D47 0.00018 0.00001 0.00006 0.00051 0.00057 0.00075 D48 3.14125 0.00001 0.00029 0.00030 0.00059 -3.14134 D49 3.14094 0.00001 -0.00000 0.00055 0.00055 3.14149 D50 -0.00117 0.00001 0.00023 0.00034 0.00057 -0.00060 D51 -3.13919 -0.00000 0.00091 -0.00121 -0.00030 -3.13949 D52 0.00323 -0.00000 0.00097 -0.00125 -0.00028 0.00295 D53 -0.00041 -0.00001 -0.00003 -0.00036 -0.00039 -0.00080 D54 -3.14095 -0.00001 0.00002 -0.00085 -0.00083 3.14141 D55 -3.14142 -0.00001 -0.00030 -0.00012 -0.00042 3.14135 D56 0.00123 -0.00002 -0.00025 -0.00060 -0.00085 0.00038 D57 -3.13933 0.00001 0.00368 -0.00328 0.00039 -3.13893 D58 0.00171 0.00002 0.00393 -0.00351 0.00042 0.00213 D59 -0.00040 -0.00000 -0.00004 0.00004 0.00001 -0.00039 D60 -3.14103 -0.00000 -0.00001 -0.00004 -0.00005 -3.14109 D61 3.14014 0.00001 -0.00009 0.00053 0.00044 3.14059 D62 -0.00049 0.00001 -0.00006 0.00044 0.00038 -0.00011 D63 0.00146 0.00000 0.00008 0.00012 0.00020 0.00166 D64 -3.14120 0.00000 0.00005 0.00018 0.00023 -3.14098 D65 -3.14111 0.00000 0.00006 0.00021 0.00027 -3.14084 D66 -0.00058 0.00001 0.00003 0.00026 0.00029 -0.00029 D67 -1.07015 0.00002 -0.00295 0.00457 0.00162 -1.06853 D68 1.06369 -0.00000 -0.00302 0.00439 0.00137 1.06506 D69 3.13819 0.00002 -0.00289 0.00460 0.00171 3.13990 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.082295 0.001800 NO RMS Displacement 0.012010 0.001200 NO Predicted change in Energy=-9.892380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797381 -0.258678 -0.313670 2 6 0 0.388348 -0.160200 1.134213 3 6 0 1.128500 -0.798287 2.134931 4 6 0 0.763042 -0.710592 3.468770 5 6 0 -0.345557 0.051189 3.857211 6 6 0 -1.102758 0.676843 2.860314 7 6 0 -0.736826 0.566196 1.523712 8 1 0 -1.348036 1.047489 0.767430 9 1 0 -2.000317 1.221200 3.128477 10 7 0 -0.669541 0.095371 5.223143 11 6 0 -1.129029 1.170026 5.736680 12 6 0 -1.537215 1.248146 7.141480 13 6 0 -2.014265 2.455087 7.658648 14 6 0 -2.409846 2.544757 9.005051 15 6 0 -2.329498 1.437739 9.831510 16 6 0 -1.851577 0.226748 9.314959 17 6 0 -1.463828 0.133681 7.994882 18 1 0 -1.093527 -0.795313 7.582994 19 1 0 -1.790192 -0.637978 9.963681 20 1 0 -2.631822 1.499596 10.867907 21 8 0 -2.855777 3.792055 9.367327 22 6 0 -3.277509 3.991987 10.710555 23 1 0 -4.124628 3.345564 10.956046 24 1 0 -2.458330 3.806269 11.410665 25 1 0 -3.583832 5.033447 10.777775 26 8 0 -2.101891 3.557352 6.862958 27 1 0 -2.449091 4.282328 7.402146 28 1 0 -1.226097 2.090585 5.154932 29 1 0 1.332620 -1.222644 4.234717 30 1 0 1.999601 -1.384874 1.861749 31 1 0 -0.005968 0.066076 -0.976916 32 1 0 1.670261 0.368362 -0.521495 33 1 0 1.064346 -1.283020 -0.584785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507770 0.000000 3 C 2.529124 1.398720 0.000000 4 C 3.809496 2.427650 1.385776 0.000000 5 C 4.335732 2.828078 2.420888 1.400067 0.000000 6 C 3.815744 2.429705 2.771408 2.403414 1.399499 7 C 2.531833 1.394768 2.390574 2.768219 2.421474 8 H 2.734531 2.146642 3.377895 3.852886 3.397694 9 H 4.676059 3.404567 3.854213 3.388771 2.153650 10 N 5.738773 4.231288 3.683562 2.404100 1.404524 11 C 6.508378 5.025400 4.684366 3.501439 2.323366 12 C 7.956137 6.463629 6.029881 4.755696 3.693126 13 C 8.878498 7.428360 7.139528 5.940542 4.797316 14 C 10.246175 8.780477 8.419880 7.163443 6.081071 15 C 10.750808 9.251112 8.728968 7.393483 6.445990 16 C 9.998156 8.490678 7.841196 6.472462 5.664445 17 C 8.619690 7.112363 6.475165 5.114435 4.286917 18 H 8.137617 6.647263 5.883774 4.514517 3.893261 19 H 10.604874 9.106801 8.356661 6.979122 6.312757 20 H 11.827029 10.325752 9.781879 8.435476 7.514968 21 O 11.111962 9.691690 9.447394 8.256068 7.117349 22 C 12.498256 11.062798 10.765731 9.533297 8.431759 23 H 12.814961 11.363352 11.071537 9.818403 8.690670 24 H 12.829010 11.377256 10.959313 9.687775 8.695925 25 H 13.046906 11.651201 11.441763 10.262108 9.121597 26 O 8.629707 7.269113 7.194529 6.159846 4.940891 27 H 9.523347 8.189879 8.145880 7.121692 5.907111 28 H 6.286422 4.882484 4.796885 3.827062 2.572657 29 H 4.680122 3.410801 2.151940 1.083186 2.140430 30 H 2.728754 2.150644 1.085140 2.136879 3.397633 31 H 1.091205 2.159525 3.423117 4.578068 4.846063 32 H 1.094664 2.159640 2.951470 4.231950 4.830858 33 H 1.092726 2.161631 2.763320 4.104846 4.847604 6 7 8 9 10 6 C 0.000000 7 C 1.390199 0.000000 8 H 2.139557 1.084981 0.000000 9 H 1.083443 2.144926 2.455644 0.000000 10 N 2.471588 3.729878 4.606546 2.725084 0.000000 11 C 2.918459 4.274053 4.975583 2.750361 1.276610 12 C 4.340913 5.715330 6.380013 4.039726 2.400368 13 C 5.197789 6.545013 7.064989 4.695223 3.648044 14 C 6.554035 7.917330 8.439647 6.037685 4.830215 15 C 7.119089 8.503863 9.125410 6.714604 5.078824 16 C 6.513506 7.877907 8.601594 6.267665 4.261153 17 C 5.175827 6.526227 7.285912 5.015219 2.883557 18 H 4.946820 6.220597 7.064885 4.973059 2.557729 19 H 7.256662 8.590267 9.359879 7.086658 4.926090 20 H 8.193687 9.579991 10.191768 7.770141 6.138872 21 O 7.424206 8.741762 9.152276 6.801791 5.968196 22 C 8.794658 10.128632 10.547922 8.172905 7.217811 23 H 9.044040 10.400530 10.807336 8.384299 7.440938 24 H 9.205400 10.545781 11.050886 8.688326 7.433436 25 H 9.371335 10.662994 11.004256 8.692094 7.983209 26 O 5.031576 6.270404 6.634996 4.406163 4.089735 27 H 5.953182 7.162225 7.462973 5.275998 5.044350 28 H 2.697990 3.968488 4.511440 2.337042 2.072507 29 H 3.380547 3.851247 4.935737 4.278389 2.592835 30 H 3.856480 3.377717 4.280256 4.939187 4.540310 31 H 4.037365 2.652813 2.409785 4.708077 6.235537 32 H 4.384225 3.164819 3.351515 5.246214 6.208870 33 H 4.517312 3.333104 3.616538 5.426932 6.215976 11 12 13 14 15 11 C 0.000000 12 C 1.464986 0.000000 13 C 2.475679 1.397049 0.000000 14 C 3.769963 2.432196 1.406174 0.000000 15 C 4.275562 2.810679 2.419855 1.383828 0.000000 16 C 3.770402 2.422000 2.781246 2.404344 1.400618 17 C 2.507106 1.405600 2.409348 2.780050 2.413120 18 H 2.696793 2.137174 3.379139 3.861477 3.401465 19 H 4.644734 3.403862 3.863993 3.381235 2.148702 20 H 5.356911 3.891998 3.404950 2.147527 1.081363 21 O 4.799822 3.628288 2.327060 1.373263 2.456673 22 C 6.108916 4.826549 3.643073 2.399179 2.862801 23 H 6.399091 5.064068 4.014899 2.718116 2.850767 24 H 6.396165 5.061461 4.012546 2.716753 2.849608 25 H 6.809164 5.633807 4.340557 3.273281 3.924014 26 O 2.813234 2.393505 1.362273 2.389298 3.654704 27 H 3.768656 3.178951 1.895699 2.364317 3.742700 28 H 1.093289 2.180109 2.650031 4.053511 4.849132 29 H 3.747062 4.773890 6.037437 7.138308 7.198113 30 H 5.597404 6.878766 8.028727 9.268872 9.498701 31 H 6.895821 8.345679 9.182244 10.562298 11.140122 32 H 6.902423 8.353629 9.211129 10.589572 11.150172 33 H 7.126657 8.536398 9.560621 10.894348 11.288042 16 17 18 19 20 16 C 0.000000 17 C 1.378990 0.000000 18 H 2.149175 1.081575 0.000000 19 H 1.082756 2.139659 2.485512 0.000000 20 H 2.154198 3.388835 4.292273 2.468843 0.000000 21 O 3.704399 4.147870 5.228127 4.595248 2.749049 22 C 4.261220 5.054784 6.121246 4.920011 2.579474 23 H 4.193679 5.115129 6.141003 4.722604 2.375677 24 H 4.192029 5.113170 6.139081 4.721388 2.376011 25 H 5.314592 6.020516 7.098076 6.003745 3.660949 26 O 4.143414 3.661952 4.525586 5.226130 4.533740 27 H 4.523672 4.305038 5.258583 5.586146 4.448426 28 H 4.601189 3.457066 3.773786 5.557637 5.912987 29 H 6.168363 4.878379 4.156892 6.550940 8.193082 30 H 8.542789 7.205323 6.530518 8.975616 10.530011 31 H 10.457284 9.089724 8.671610 11.107466 12.216788 32 H 10.448886 9.077790 8.641493 11.087217 12.227268 33 H 10.430098 9.055904 8.462085 10.946899 12.351873 21 22 23 24 25 21 O 0.000000 22 C 1.422003 0.000000 23 H 2.081674 1.093498 0.000000 24 H 2.081682 1.093481 1.787589 0.000000 25 H 2.015063 1.087653 1.781344 1.781367 0.000000 26 O 2.625889 4.046602 4.570524 4.568440 4.438558 27 H 2.065840 3.422885 4.039203 4.036700 3.639600 28 H 4.826503 6.220013 6.605254 6.602740 6.770208 29 H 8.308644 9.506952 9.789093 9.547539 10.301542 30 H 10.330004 11.621527 11.941083 11.747464 12.323355 31 H 11.358155 12.755890 13.042775 13.170243 13.253250 32 H 11.401556 12.797266 13.197667 13.085905 13.305713 33 H 11.839269 13.200837 13.473679 13.498183 13.806197 26 27 28 29 30 26 O 0.000000 27 H 0.967917 0.000000 28 H 2.415735 3.368891 0.000000 29 H 6.446074 7.391797 4.286177 0.000000 30 H 8.140020 9.088676 5.773127 2.470255 0.000000 31 H 8.834338 9.693003 6.571675 5.532968 3.766375 32 H 8.884196 9.750501 6.601270 5.026615 2.976937 33 H 9.429906 10.349319 7.040716 4.827341 2.621184 31 32 33 31 H 0.000000 32 H 1.763102 0.000000 33 H 1.766182 1.760171 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.534162 -0.742580 -0.080151 2 6 0 5.083055 -0.337937 -0.017530 3 6 0 4.642661 0.851328 -0.607547 4 6 0 3.310538 1.230076 -0.558827 5 6 0 2.357045 0.411188 0.057989 6 6 0 2.792510 -0.770903 0.667604 7 6 0 4.134677 -1.131025 0.628201 8 1 0 4.450884 -2.044459 1.120983 9 1 0 2.085132 -1.391459 1.204609 10 7 0 1.024054 0.853100 0.081153 11 6 0 0.069925 0.012669 -0.033071 12 6 0 -1.336053 0.416816 0.044859 13 6 0 -2.341995 -0.540581 -0.107517 14 6 0 -3.695744 -0.167204 -0.034869 15 6 0 -4.044775 1.153285 0.187541 16 6 0 -3.037785 2.114668 0.340653 17 6 0 -1.708868 1.752973 0.271585 18 1 0 -0.921298 2.484987 0.388606 19 1 0 -3.313669 3.147062 0.515045 20 1 0 -5.083795 1.447477 0.244395 21 8 0 -4.567062 -1.215231 -0.203090 22 6 0 -5.962248 -0.945396 -0.150781 23 1 0 -6.247246 -0.540949 0.824379 24 1 0 -6.256472 -0.246718 -0.938805 25 1 0 -6.459311 -1.900054 -0.307455 26 8 0 -2.021123 -1.846187 -0.327111 27 1 0 -2.848100 -2.342923 -0.406010 28 1 0 0.256603 -1.049908 -0.210167 29 1 0 2.982128 2.161510 -1.003652 30 1 0 5.359545 1.498033 -1.102905 31 1 0 6.755770 -1.540024 0.630976 32 1 0 6.800398 -1.106857 -1.077503 33 1 0 7.193896 0.099655 0.142206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4462690 0.1478411 0.1365136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7402824634 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000198 0.000010 -0.000012 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046714751 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0041 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 -0.000010891 -0.000002679 0.000003899 2 6 0.000043656 -0.000019778 -0.000000561 3 6 -0.000016309 0.000008145 -0.000004682 4 6 0.000003949 -0.000014972 -0.000001570 5 6 0.000016278 -0.000000105 0.000031220 6 6 -0.000016240 0.000013032 -0.000069282 7 6 -0.000016809 0.000007184 0.000012537 8 1 -0.000003452 0.000005009 0.000001371 9 1 0.000001339 0.000008634 0.000008159 10 7 0.000004906 -0.000037605 0.000019564 11 6 -0.000010212 0.000037261 0.000046404 12 6 0.000029698 -0.000023862 -0.000069808 13 6 -0.000009438 0.000032010 0.000043736 14 6 0.000017568 0.000000634 -0.000041534 15 6 -0.000001672 -0.000039149 0.000010493 16 6 -0.000006616 0.000017760 0.000000629 17 6 -0.000011970 -0.000011716 0.000026827 18 1 0.000000081 -0.000002327 -0.000005233 19 1 0.000001156 -0.000005211 -0.000000528 20 1 0.000004473 0.000005488 -0.000001808 21 8 -0.000006776 0.000007914 0.000001139 22 6 -0.000012361 0.000004696 0.000006433 23 1 0.000000925 -0.000001613 0.000000348 24 1 0.000007671 -0.000000172 -0.000000720 25 1 -0.000001218 0.000003398 0.000000074 26 8 0.000008899 -0.000004585 -0.000005829 27 1 -0.000004590 0.000008239 0.000004451 28 1 -0.000020488 -0.000011027 -0.000010961 29 1 0.000006437 0.000005138 0.000002093 30 1 0.000005226 0.000005730 -0.000002252 31 1 0.000000472 0.000004751 -0.000004494 32 1 0.000000202 0.000003221 -0.000002934 33 1 -0.000003896 -0.000003442 0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069808 RMS 0.000017893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051739 RMS 0.000009325 Search for a local minimum. Step number 29 out of a maximum of 167 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 25 26 27 28 29 DE= -1.25D-06 DEPred=-9.89D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.3227D+00 3.4743D-01 Trust test= 1.27D+00 RLast= 1.16D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00330 0.00793 0.01119 0.01997 Eigenvalues --- 0.02114 0.02241 0.02640 0.02676 0.02733 Eigenvalues --- 0.02756 0.02774 0.02819 0.02834 0.02840 Eigenvalues --- 0.02841 0.02853 0.02858 0.02867 0.02879 Eigenvalues --- 0.02887 0.02890 0.03050 0.03092 0.03366 Eigenvalues --- 0.04720 0.07011 0.07124 0.10254 0.10667 Eigenvalues --- 0.15616 0.15717 0.15908 0.15955 0.15970 Eigenvalues --- 0.15994 0.16001 0.16005 0.16011 0.16055 Eigenvalues --- 0.16086 0.16144 0.16274 0.16556 0.16752 Eigenvalues --- 0.20269 0.21930 0.22047 0.22172 0.23155 Eigenvalues --- 0.23390 0.24607 0.24903 0.24983 0.25021 Eigenvalues --- 0.25501 0.25787 0.27132 0.31108 0.31270 Eigenvalues --- 0.31947 0.32084 0.32129 0.32329 0.32421 Eigenvalues --- 0.32728 0.33045 0.33202 0.33231 0.33250 Eigenvalues --- 0.33286 0.33305 0.33527 0.34072 0.40711 Eigenvalues --- 0.43405 0.46137 0.49950 0.50302 0.50683 Eigenvalues --- 0.51679 0.52352 0.52870 0.53399 0.55343 Eigenvalues --- 0.55509 0.56455 0.56585 0.56876 0.57254 Eigenvalues --- 0.58316 0.59450 0.81783 Eigenvalue 1 is 5.51D-05 Eigenvector: D4 D6 D2 D3 D5 1 0.41570 0.41186 0.40924 0.40697 0.40313 D1 D12 D8 D11 D27 1 0.40052 -0.01287 0.01154 -0.01116 -0.01110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.72447171D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43229 -0.38372 -0.13652 0.08795 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00726023 RMS(Int)= 0.00009082 Iteration 2 RMS(Cart)= 0.00009404 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 -0.00000 0.00001 -0.00001 0.00000 2.84927 R2 2.06208 0.00000 -0.00012 0.00002 -0.00010 2.06198 R3 2.06862 0.00000 -0.00005 -0.00003 -0.00008 2.06853 R4 2.06495 0.00000 0.00017 0.00002 0.00019 2.06514 R5 2.64320 -0.00001 0.00031 -0.00006 0.00025 2.64344 R6 2.63573 0.00002 -0.00030 0.00007 -0.00023 2.63550 R7 2.61874 0.00001 -0.00022 0.00002 -0.00020 2.61853 R8 2.05062 0.00000 0.00002 0.00001 0.00003 2.05065 R9 2.64574 0.00001 0.00024 -0.00000 0.00024 2.64598 R10 2.04693 0.00000 -0.00000 0.00001 0.00000 2.04693 R11 2.64467 0.00005 -0.00033 0.00013 -0.00019 2.64448 R12 2.65417 0.00002 0.00017 -0.00004 0.00013 2.65429 R13 2.62710 -0.00002 0.00037 -0.00010 0.00027 2.62737 R14 2.04741 0.00001 -0.00000 0.00001 0.00001 2.04742 R15 2.05032 0.00000 -0.00003 0.00001 -0.00002 2.05030 R16 2.41244 0.00002 -0.00002 0.00004 0.00002 2.41247 R17 2.76842 -0.00004 -0.00029 0.00005 -0.00024 2.76818 R18 2.06602 -0.00000 0.00003 -0.00002 0.00001 2.06603 R19 2.64004 0.00003 0.00008 0.00001 0.00009 2.64013 R20 2.65620 0.00002 0.00011 -0.00001 0.00010 2.65630 R21 2.65728 -0.00002 -0.00001 -0.00003 -0.00003 2.65725 R22 2.57432 0.00000 0.00003 -0.00000 0.00003 2.57435 R23 2.61506 0.00002 0.00007 0.00001 0.00008 2.61513 R24 2.59509 0.00002 -0.00014 0.00008 -0.00006 2.59503 R25 2.64678 -0.00001 0.00001 -0.00002 -0.00001 2.64678 R26 2.04348 -0.00000 0.00001 -0.00002 -0.00001 2.04347 R27 2.60591 -0.00000 -0.00001 -0.00001 -0.00002 2.60590 R28 2.04611 0.00000 -0.00000 0.00001 0.00000 2.04612 R29 2.04388 0.00000 0.00000 0.00000 0.00001 2.04389 R30 2.68720 0.00001 -0.00012 0.00005 -0.00007 2.68713 R31 2.06641 0.00000 0.00002 -0.00002 0.00000 2.06642 R32 2.06638 0.00001 0.00003 0.00000 0.00004 2.06642 R33 2.05537 0.00000 0.00000 0.00000 0.00001 2.05537 R34 1.82910 0.00001 -0.00001 0.00001 0.00001 1.82911 A1 1.94390 0.00000 -0.00006 -0.00002 -0.00008 1.94382 A2 1.94037 0.00000 0.00004 0.00004 0.00008 1.94045 A3 1.94524 -0.00001 -0.00004 0.00002 -0.00002 1.94522 A4 1.87672 -0.00000 0.00036 0.00001 0.00036 1.87708 A5 1.88393 0.00000 -0.00001 -0.00011 -0.00012 1.88381 A6 1.87031 0.00000 -0.00028 0.00007 -0.00021 1.87010 A7 2.11027 0.00001 -0.00043 0.00007 -0.00036 2.10992 A8 2.11885 -0.00001 0.00042 -0.00006 0.00036 2.11921 A9 2.05406 0.00000 0.00001 -0.00002 -0.00000 2.05406 A10 2.11790 0.00001 0.00001 0.00002 0.00002 2.11792 A11 2.08435 -0.00001 0.00001 -0.00003 -0.00002 2.08433 A12 2.08085 -0.00000 -0.00001 0.00001 -0.00000 2.08085 A13 2.10633 -0.00000 -0.00004 0.00002 -0.00002 2.10631 A14 2.10835 -0.00000 0.00003 -0.00000 0.00003 2.10838 A15 2.06848 0.00000 0.00001 -0.00002 -0.00001 2.06847 A16 2.06466 -0.00001 0.00008 -0.00006 0.00001 2.06467 A17 2.05962 0.00000 0.00004 -0.00004 -0.00000 2.05962 A18 2.15782 0.00001 -0.00011 0.00011 -0.00000 2.15781 A19 2.10234 0.00000 -0.00002 0.00002 -0.00000 2.10234 A20 2.09040 -0.00001 0.00010 -0.00006 0.00004 2.09044 A21 2.08980 0.00000 -0.00007 0.00005 -0.00003 2.08978 A22 2.12033 0.00000 -0.00001 0.00002 0.00000 2.12033 A23 2.08383 0.00000 0.00006 -0.00000 0.00005 2.08388 A24 2.07897 -0.00000 -0.00004 -0.00001 -0.00005 2.07892 A25 2.09523 -0.00003 -0.00011 -0.00001 -0.00012 2.09511 A26 2.13048 0.00000 0.00010 -0.00004 0.00006 2.13053 A27 2.12553 -0.00001 -0.00012 0.00002 -0.00010 2.12542 A28 2.02707 0.00000 0.00003 0.00002 0.00005 2.02712 A29 2.09000 -0.00000 0.00004 -0.00003 0.00001 2.09001 A30 2.12395 0.00001 0.00006 0.00001 0.00007 2.12402 A31 2.06923 -0.00001 -0.00010 0.00002 -0.00008 2.06915 A32 2.10088 0.00000 0.00007 -0.00003 0.00005 2.10092 A33 2.09992 -0.00000 -0.00004 0.00000 -0.00004 2.09988 A34 2.08239 0.00000 -0.00003 0.00003 -0.00001 2.08239 A35 2.09959 0.00000 -0.00002 0.00001 -0.00001 2.09959 A36 1.98435 -0.00000 0.00013 -0.00011 0.00002 1.98436 A37 2.19925 0.00000 -0.00011 0.00010 -0.00001 2.19924 A38 2.08428 0.00000 -0.00001 0.00000 -0.00001 2.08427 A39 2.10645 -0.00001 -0.00007 0.00002 -0.00005 2.10639 A40 2.09246 0.00000 0.00008 -0.00002 0.00006 2.09252 A41 2.10290 0.00000 0.00001 0.00000 0.00001 2.10291 A42 2.08161 0.00000 0.00001 0.00001 0.00002 2.08163 A43 2.09868 -0.00000 -0.00003 -0.00001 -0.00003 2.09864 A44 2.10949 0.00000 0.00005 -0.00001 0.00003 2.10952 A45 2.05746 -0.00001 -0.00004 -0.00001 -0.00005 2.05742 A46 2.11623 0.00000 -0.00001 0.00002 0.00001 2.11625 A47 2.06372 0.00001 -0.00002 0.00010 0.00008 2.06380 A48 1.93767 0.00000 0.00008 0.00001 0.00009 1.93776 A49 1.93770 -0.00001 -0.00002 -0.00007 -0.00009 1.93761 A50 1.85098 0.00000 0.00010 -0.00006 0.00004 1.85102 A51 1.91369 0.00000 -0.00012 0.00008 -0.00004 1.91365 A52 1.91133 0.00000 -0.00012 0.00006 -0.00006 1.91127 A53 1.91139 0.00000 0.00009 -0.00003 0.00007 1.91145 A54 1.87942 0.00000 0.00000 0.00004 0.00004 1.87946 D1 2.88581 0.00000 0.02796 -0.00030 0.02766 2.91347 D2 -0.25515 0.00000 0.02823 0.00022 0.02845 -0.22670 D3 -1.30473 -0.00000 0.02840 -0.00028 0.02812 -1.27661 D4 1.83749 0.00000 0.02867 0.00024 0.02891 1.86640 D5 0.78069 0.00000 0.02805 -0.00016 0.02789 0.80858 D6 -2.36028 0.00000 0.02832 0.00036 0.02868 -2.33160 D7 3.13826 0.00001 0.00053 0.00055 0.00108 3.13934 D8 -0.01724 0.00001 0.00064 0.00057 0.00121 -0.01603 D9 -0.00394 0.00000 0.00027 0.00005 0.00032 -0.00362 D10 3.12375 0.00000 0.00038 0.00007 0.00045 3.12420 D11 -3.12240 -0.00000 -0.00055 -0.00054 -0.00110 -3.12350 D12 0.03118 -0.00000 -0.00083 -0.00043 -0.00126 0.02992 D13 0.01980 -0.00000 -0.00029 -0.00004 -0.00033 0.01947 D14 -3.10981 -0.00000 -0.00057 0.00007 -0.00049 -3.11030 D15 -0.02770 -0.00000 0.00007 -0.00007 -0.00000 -0.02770 D16 3.12268 0.00000 0.00010 0.00012 0.00022 3.12289 D17 3.12777 -0.00000 -0.00004 -0.00009 -0.00013 3.12764 D18 -0.00503 0.00000 -0.00001 0.00010 0.00009 -0.00495 D19 0.04275 -0.00000 -0.00039 0.00008 -0.00031 0.04245 D20 3.13598 -0.00000 -0.00042 0.00023 -0.00019 3.13578 D21 -3.10743 -0.00001 -0.00042 -0.00010 -0.00052 -3.10795 D22 -0.01421 -0.00000 -0.00045 0.00004 -0.00041 -0.01461 D23 -0.02705 0.00000 0.00037 -0.00007 0.00030 -0.02675 D24 3.07577 0.00001 0.00064 -0.00000 0.00064 3.07641 D25 -3.11735 0.00000 0.00040 -0.00023 0.00017 -3.11717 D26 -0.01453 0.00000 0.00067 -0.00015 0.00052 -0.01401 D27 2.51600 0.00000 -0.00130 0.00055 -0.00075 2.51525 D28 -0.67675 0.00000 -0.00133 0.00070 -0.00063 -0.67738 D29 -0.00418 -0.00000 -0.00003 0.00006 0.00003 -0.00415 D30 3.12546 -0.00000 0.00024 -0.00006 0.00019 3.12565 D31 -3.10701 -0.00000 -0.00031 -0.00001 -0.00032 -3.10733 D32 0.02263 -0.00000 -0.00003 -0.00013 -0.00016 0.02247 D33 3.09316 0.00001 0.00008 -0.00003 0.00005 3.09320 D34 -0.06493 0.00001 0.00030 0.00003 0.00033 -0.06460 D35 3.12426 -0.00001 -0.00014 -0.00036 -0.00050 3.12376 D36 -0.01804 -0.00001 -0.00021 -0.00037 -0.00058 -0.01862 D37 -0.00172 -0.00002 -0.00034 -0.00042 -0.00076 -0.00248 D38 3.13917 -0.00002 -0.00041 -0.00043 -0.00084 3.13833 D39 3.14139 -0.00000 -0.00024 0.00002 -0.00022 3.14118 D40 0.00066 -0.00000 -0.00024 -0.00001 -0.00024 0.00042 D41 0.00049 -0.00000 -0.00017 0.00003 -0.00014 0.00035 D42 -3.14025 -0.00000 -0.00017 0.00000 -0.00017 -3.14041 D43 3.14060 0.00000 0.00006 0.00003 0.00009 3.14070 D44 0.00002 0.00000 0.00005 -0.00000 0.00005 0.00007 D45 -0.00169 0.00000 -0.00001 0.00003 0.00002 -0.00167 D46 3.14091 -0.00000 -0.00002 -0.00001 -0.00003 3.14088 D47 0.00075 0.00000 0.00028 -0.00008 0.00020 0.00095 D48 -3.14134 0.00000 0.00027 0.00002 0.00029 -3.14105 D49 3.14149 0.00000 0.00027 -0.00005 0.00023 -3.14147 D50 -0.00060 0.00000 0.00026 0.00005 0.00032 -0.00028 D51 -3.13949 -0.00000 -0.00028 -0.00003 -0.00031 -3.13980 D52 0.00295 -0.00000 -0.00027 -0.00007 -0.00034 0.00261 D53 -0.00080 -0.00000 -0.00019 0.00007 -0.00013 -0.00093 D54 3.14141 -0.00000 -0.00041 0.00010 -0.00030 3.14111 D55 3.14135 -0.00000 -0.00018 -0.00005 -0.00023 3.14112 D56 0.00038 -0.00000 -0.00040 -0.00001 -0.00041 -0.00003 D57 -3.13893 0.00000 -0.00022 0.00049 0.00026 -3.13867 D58 0.00213 0.00001 -0.00023 0.00059 0.00036 0.00249 D59 -0.00039 -0.00000 0.00001 -0.00001 0.00000 -0.00039 D60 -3.14109 0.00000 -0.00002 0.00002 -0.00001 -3.14109 D61 3.14059 0.00000 0.00022 -0.00005 0.00017 3.14076 D62 -0.00011 0.00000 0.00019 -0.00002 0.00017 0.00006 D63 0.00166 0.00000 0.00009 -0.00004 0.00006 0.00171 D64 -3.14098 0.00000 0.00010 -0.00000 0.00010 -3.14087 D65 -3.14084 -0.00000 0.00013 -0.00006 0.00006 -3.14078 D66 -0.00029 0.00000 0.00013 -0.00003 0.00011 -0.00018 D67 -1.06853 0.00000 0.00128 -0.00015 0.00112 -1.06740 D68 1.06506 0.00000 0.00116 -0.00009 0.00107 1.06613 D69 3.13990 0.00000 0.00132 -0.00020 0.00112 3.14102 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.050733 0.001800 NO RMS Displacement 0.007260 0.001200 NO Predicted change in Energy=-2.029198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796643 -0.259477 -0.313887 2 6 0 0.388335 -0.159631 1.134106 3 6 0 1.130081 -0.795981 2.134933 4 6 0 0.765011 -0.708367 3.468770 5 6 0 -0.344919 0.051649 3.857317 6 6 0 -1.103359 0.675751 2.860532 7 6 0 -0.737684 0.565163 1.523706 8 1 0 -1.349816 1.045419 0.767526 9 1 0 -2.001483 1.219127 3.128807 10 7 0 -0.668626 0.095670 5.223389 11 6 0 -1.129084 1.169995 5.736780 12 6 0 -1.536979 1.248122 7.141532 13 6 0 -2.014571 2.454933 7.658632 14 6 0 -2.410166 2.544595 9.005012 15 6 0 -2.329095 1.437739 9.831684 16 6 0 -1.850573 0.226927 9.315284 17 6 0 -1.462944 0.133827 7.995183 18 1 0 -1.092269 -0.795061 7.583383 19 1 0 -1.788609 -0.637665 9.964134 20 1 0 -2.631178 1.499712 10.868138 21 8 0 -2.856969 3.791614 9.367061 22 6 0 -3.278501 3.991688 10.710292 23 1 0 -4.124338 3.343920 10.956663 24 1 0 -2.458635 3.807867 11.410130 25 1 0 -3.586711 5.032628 10.776973 26 8 0 -2.102664 3.557085 6.862813 27 1 0 -2.450447 4.281926 7.401816 28 1 0 -1.227439 2.090191 5.154663 29 1 0 1.335911 -1.218873 4.234768 30 1 0 2.002221 -1.381016 1.861680 31 1 0 0.002727 0.089848 -0.975916 32 1 0 1.685772 0.345917 -0.516718 33 1 0 1.037499 -1.288732 -0.591186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507770 0.000000 3 C 2.528980 1.398850 0.000000 4 C 3.809331 2.427684 1.385668 0.000000 5 C 4.335771 2.828105 2.420891 1.400192 0.000000 6 C 3.815966 2.429724 2.771415 2.403444 1.399398 7 C 2.531984 1.394645 2.390577 2.768257 2.421508 8 H 2.734867 2.146554 3.377935 3.852918 3.397676 9 H 4.676315 3.404561 3.854236 3.388848 2.153586 10 N 5.738865 4.231380 3.683605 2.404262 1.404591 11 C 6.508640 5.025442 4.684249 3.501386 2.323358 12 C 7.956250 6.463572 6.029726 4.755647 3.693050 13 C 8.878739 7.428280 7.139225 5.940327 4.797239 14 C 10.246382 8.780410 8.419667 7.163343 6.081018 15 C 10.750972 9.251156 8.728997 7.393642 6.446027 16 C 9.998264 8.490807 7.841433 6.472849 5.664549 17 C 8.619807 7.112505 6.475404 5.114830 4.287035 18 H 8.137673 6.647491 5.884255 4.515201 3.893458 19 H 10.604918 9.106975 8.357045 6.979665 6.312892 20 H 11.827189 10.325805 9.781929 8.435659 7.515016 21 O 11.112200 9.691536 9.447025 8.255810 7.117233 22 C 12.498469 11.062661 10.765414 9.533107 8.431670 23 H 12.815062 11.363173 11.071161 9.818110 8.690440 24 H 12.829369 11.377299 10.959178 9.687799 8.696088 25 H 13.047121 11.650984 11.441401 10.261887 9.121458 26 O 8.630015 7.268915 7.193933 6.159315 4.940723 27 H 9.523655 8.189645 8.145267 7.121169 5.906941 28 H 6.286724 4.882346 4.796526 3.826751 2.572470 29 H 4.679906 3.410865 2.151863 1.083188 2.140535 30 H 2.728436 2.150761 1.085155 2.136793 3.397671 31 H 1.091152 2.159428 3.425347 4.579679 4.845871 32 H 1.094619 2.159662 2.940064 4.224149 4.831406 33 H 1.092827 2.161693 2.771841 4.110270 4.847359 6 7 8 9 10 6 C 0.000000 7 C 1.390342 0.000000 8 H 2.139642 1.084970 0.000000 9 H 1.083446 2.145042 2.455706 0.000000 10 N 2.471554 3.729993 4.606599 2.725057 0.000000 11 C 2.918517 4.274226 4.975713 2.750457 1.276623 12 C 4.340806 5.715354 6.379974 4.039624 2.400303 13 C 5.197842 6.545150 7.065124 4.695392 3.648027 14 C 6.554004 7.917404 8.439671 6.037688 4.830204 15 C 7.118990 8.503910 9.125342 6.714438 5.078848 16 C 6.513340 7.877919 8.601445 6.267354 4.261201 17 C 5.175676 6.526260 7.285796 5.014929 2.883616 18 H 4.946588 6.220581 7.064673 4.972612 2.557821 19 H 7.256432 8.590231 9.359643 7.086232 4.926136 20 H 8.193589 9.580037 10.191694 7.769973 6.138904 21 O 7.424195 8.741829 9.152328 6.801864 5.968154 22 C 8.794624 10.128681 10.547934 8.172930 7.217791 23 H 9.043936 10.400557 10.807386 8.384306 7.440666 24 H 9.205572 10.546003 11.051046 8.688549 7.433728 25 H 9.371204 10.662933 11.004116 8.691961 7.983174 26 O 5.031794 6.270632 6.635342 4.406709 4.089691 27 H 5.953353 7.162406 7.463254 5.276449 5.044321 28 H 2.697976 3.968554 4.511485 2.337090 2.072465 29 H 3.380557 3.851291 4.935780 4.278457 2.592983 30 H 3.856504 3.377710 4.280294 4.939231 4.540387 31 H 4.035473 2.649952 2.404596 4.705410 6.235554 32 H 4.392477 3.175616 3.369477 5.258155 6.209238 33 H 4.511853 3.325804 3.604668 5.418774 6.215843 11 12 13 14 15 11 C 0.000000 12 C 1.464858 0.000000 13 C 2.475615 1.397097 0.000000 14 C 3.769886 2.432254 1.406156 0.000000 15 C 4.275507 2.810752 2.419869 1.383868 0.000000 16 C 3.770360 2.422061 2.781259 2.404371 1.400614 17 C 2.507089 1.405651 2.409376 2.780070 2.413118 18 H 2.696803 2.137193 3.379166 3.861500 3.401469 19 H 4.644689 3.403909 3.864009 3.381276 2.148713 20 H 5.356849 3.892064 3.404935 2.147525 1.081356 21 O 4.799731 3.628320 2.327032 1.373233 2.456676 22 C 6.108827 4.826604 3.643043 2.399179 2.862862 23 H 6.398802 5.063795 4.014775 2.717765 2.849912 24 H 6.396325 5.061885 4.012650 2.717130 2.850575 25 H 6.809068 5.633855 4.340528 3.273288 3.924079 26 O 2.813184 2.393532 1.362288 2.389291 3.654736 27 H 3.768615 3.179015 1.895744 2.364356 3.742778 28 H 1.093295 2.180032 2.649995 4.053457 4.849110 29 H 3.746856 4.773765 6.037005 7.138068 7.198286 30 H 5.597243 6.878600 8.028311 9.268591 9.498771 31 H 6.892605 8.342976 9.177066 10.557782 11.138152 32 H 6.907152 8.357564 9.218288 10.595953 11.153504 33 H 7.126189 8.535718 9.559794 10.893476 11.287330 16 17 18 19 20 16 C 0.000000 17 C 1.378981 0.000000 18 H 2.149177 1.081578 0.000000 19 H 1.082758 2.139632 2.485486 0.000000 20 H 2.154224 3.388847 4.292300 2.468912 0.000000 21 O 3.704391 4.147862 5.228122 4.595259 2.749005 22 C 4.261274 5.054815 6.121285 4.920106 2.579513 23 H 4.192825 5.114497 6.140327 4.721627 2.374545 24 H 4.193000 5.113886 6.139861 4.722562 2.377205 25 H 5.314647 6.020548 7.098114 6.003841 3.660990 26 O 4.143443 3.661994 4.525626 5.226161 4.533734 27 H 4.523741 4.305110 5.258651 5.586223 4.448457 28 H 4.601175 3.457076 3.773809 5.557619 5.912947 29 H 6.168927 4.878945 4.157992 6.551798 8.193296 30 H 8.543167 7.205691 6.531240 8.976231 10.530112 31 H 10.457644 9.090146 8.674312 11.109585 12.215023 32 H 10.449313 9.078097 8.638922 11.085442 12.230382 33 H 10.429589 9.055475 8.461868 10.946486 12.351142 21 22 23 24 25 21 O 0.000000 22 C 1.421966 0.000000 23 H 2.081703 1.093500 0.000000 24 H 2.081602 1.093501 1.787581 0.000000 25 H 2.015066 1.087656 1.781311 1.781428 0.000000 26 O 2.625879 4.046550 4.570800 4.568118 4.438499 27 H 2.065879 3.422853 4.039642 4.036259 3.639552 28 H 4.826438 6.219932 6.605078 6.602812 6.770116 29 H 8.308168 9.506585 9.788629 9.547382 10.301161 30 H 10.329500 11.621097 11.940622 11.747197 12.322883 31 H 11.351569 12.749834 13.038715 13.164198 13.245586 32 H 11.410451 12.805522 13.205448 13.092399 13.315847 33 H 11.838221 13.199776 13.470666 13.499254 13.804997 26 27 28 29 30 26 O 0.000000 27 H 0.967921 0.000000 28 H 2.415693 3.368849 0.000000 29 H 6.445168 7.390906 4.285660 0.000000 30 H 8.139180 9.087809 5.772670 2.470184 0.000000 31 H 8.826102 9.683903 6.564959 5.535464 3.770063 32 H 8.895016 9.762358 6.610132 5.014737 2.956216 33 H 9.428927 10.348240 7.040018 4.835677 2.637377 31 32 33 31 H 0.000000 32 H 1.763256 0.000000 33 H 1.766141 1.760080 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.534417 -0.741938 -0.079202 2 6 0 5.082989 -0.338292 -0.017574 3 6 0 4.642468 0.850482 -0.608793 4 6 0 3.310486 1.229341 -0.560172 5 6 0 2.357013 0.411078 0.057788 6 6 0 2.792465 -0.770497 0.668178 7 6 0 4.134740 -1.130774 0.628824 8 1 0 4.450879 -2.043950 1.122103 9 1 0 2.085098 -1.390794 1.205505 10 7 0 1.024028 0.853216 0.081011 11 6 0 0.069849 0.012786 -0.032942 12 6 0 -1.336010 0.416894 0.044964 13 6 0 -2.341991 -0.540483 -0.107719 14 6 0 -3.695738 -0.167208 -0.034841 15 6 0 -4.044823 1.153257 0.187877 16 6 0 -3.037863 2.114630 0.341213 17 6 0 -1.708940 1.753008 0.272068 18 1 0 -0.921388 2.485004 0.389352 19 1 0 -3.313755 3.146985 0.515836 20 1 0 -5.083864 1.447372 0.244625 21 8 0 -4.567008 -1.215235 -0.203049 22 6 0 -5.962189 -0.945540 -0.150855 23 1 0 -6.247193 -0.539997 0.823850 24 1 0 -6.256522 -0.247754 -0.939657 25 1 0 -6.459184 -1.900430 -0.306350 26 8 0 -2.021071 -1.845998 -0.327875 27 1 0 -2.848012 -2.342826 -0.406629 28 1 0 0.256592 -1.049870 -0.209531 29 1 0 2.981970 2.160225 -1.006074 30 1 0 5.359270 1.496565 -1.105114 31 1 0 6.750033 -1.557657 0.612698 32 1 0 6.808612 -1.079898 -1.083589 33 1 0 7.192673 0.093920 0.170416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4462832 0.1478370 0.1365165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7369149956 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000137 0.000006 -0.000004 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046715010 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0041 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 0.000010430 0.000009219 0.000009804 2 6 0.000075179 -0.000011238 0.000018840 3 6 -0.000023136 0.000012009 -0.000026628 4 6 -0.000030923 -0.000007219 0.000012468 5 6 0.000017385 -0.000021278 0.000048371 6 6 -0.000010299 0.000007186 -0.000096423 7 6 -0.000034727 0.000014946 0.000051637 8 1 0.000002861 0.000009090 -0.000002989 9 1 -0.000001403 -0.000000259 0.000006675 10 7 0.000038971 -0.000017628 -0.000010767 11 6 -0.000007723 0.000023169 -0.000027539 12 6 -0.000004433 -0.000015999 0.000043147 13 6 0.000000775 0.000022788 0.000008656 14 6 0.000018810 -0.000041480 -0.000016505 15 6 0.000006770 -0.000007251 -0.000009825 16 6 -0.000004386 0.000016661 0.000006470 17 6 -0.000010203 0.000009529 -0.000013135 18 1 0.000001042 -0.000001934 -0.000001265 19 1 -0.000000269 -0.000002659 0.000000627 20 1 -0.000001909 -0.000000911 0.000001600 21 8 -0.000012258 0.000028393 -0.000020306 22 6 -0.000003972 -0.000006154 0.000034371 23 1 -0.000000888 0.000000782 -0.000007314 24 1 -0.000003706 0.000002678 0.000000222 25 1 0.000007763 0.000003448 -0.000000385 26 8 0.000000607 -0.000012578 -0.000002217 27 1 -0.000001130 0.000001050 0.000005589 28 1 -0.000007194 -0.000006869 -0.000000083 29 1 0.000003178 0.000001684 0.000001690 30 1 0.000009064 0.000011069 -0.000000355 31 1 -0.000010620 -0.000004157 -0.000010875 32 1 -0.000012831 -0.000006635 0.000000649 33 1 -0.000010827 -0.000009453 -0.000004205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096423 RMS 0.000019853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047869 RMS 0.000009760 Search for a local minimum. Step number 30 out of a maximum of 167 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 25 26 27 28 29 30 DE= -2.59D-07 DEPred=-2.03D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.94D-02 DXMaxT set to 7.86D-01 ITU= 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00315 0.00790 0.01170 0.01973 Eigenvalues --- 0.02121 0.02169 0.02638 0.02652 0.02684 Eigenvalues --- 0.02746 0.02775 0.02823 0.02837 0.02840 Eigenvalues --- 0.02843 0.02854 0.02862 0.02867 0.02879 Eigenvalues --- 0.02887 0.02890 0.03049 0.03221 0.03422 Eigenvalues --- 0.04855 0.07070 0.07136 0.10277 0.10668 Eigenvalues --- 0.15677 0.15761 0.15897 0.15911 0.15978 Eigenvalues --- 0.15996 0.16001 0.16010 0.16016 0.16046 Eigenvalues --- 0.16088 0.16143 0.16239 0.16629 0.16794 Eigenvalues --- 0.20404 0.21934 0.22053 0.22238 0.23153 Eigenvalues --- 0.23447 0.24620 0.24732 0.24970 0.25066 Eigenvalues --- 0.25511 0.26145 0.27168 0.31090 0.31276 Eigenvalues --- 0.31954 0.32085 0.32126 0.32339 0.32420 Eigenvalues --- 0.32778 0.33090 0.33203 0.33231 0.33250 Eigenvalues --- 0.33286 0.33321 0.33528 0.34050 0.40571 Eigenvalues --- 0.43956 0.47675 0.49988 0.50300 0.50724 Eigenvalues --- 0.51947 0.52427 0.52832 0.53382 0.55103 Eigenvalues --- 0.55953 0.56482 0.56567 0.57098 0.57895 Eigenvalues --- 0.58683 0.60721 0.81633 Eigenvalue 1 is 3.29D-05 Eigenvector: D4 D6 D2 D3 D5 1 0.41748 0.41450 0.41028 0.40471 0.40173 D1 D12 D8 D11 D7 1 0.39750 -0.01818 0.01724 -0.01627 0.01598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.27180157D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48480 -0.27027 -0.21453 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00610830 RMS(Int)= 0.00006407 Iteration 2 RMS(Cart)= 0.00006636 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 -0.00000 0.00000 0.00000 0.00000 2.84928 R2 2.06198 0.00001 -0.00009 0.00003 -0.00006 2.06192 R3 2.06853 -0.00001 -0.00006 -0.00004 -0.00010 2.06843 R4 2.06514 0.00001 0.00015 0.00002 0.00017 2.06531 R5 2.64344 -0.00003 0.00023 -0.00006 0.00017 2.64362 R6 2.63550 0.00003 -0.00022 0.00006 -0.00016 2.63533 R7 2.61853 0.00001 -0.00018 0.00003 -0.00015 2.61838 R8 2.05065 0.00000 0.00002 0.00000 0.00002 2.05067 R9 2.64598 -0.00002 0.00021 -0.00005 0.00016 2.64614 R10 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R11 2.64448 0.00005 -0.00021 0.00007 -0.00013 2.64434 R12 2.65429 -0.00001 0.00013 -0.00005 0.00008 2.65437 R13 2.62737 -0.00005 0.00027 -0.00010 0.00018 2.62754 R14 2.04742 0.00000 0.00000 0.00000 0.00001 2.04742 R15 2.05030 0.00000 -0.00002 0.00001 -0.00001 2.05028 R16 2.41247 0.00002 0.00001 0.00001 0.00002 2.41249 R17 2.76818 0.00003 -0.00025 0.00011 -0.00014 2.76804 R18 2.06603 -0.00001 0.00002 -0.00001 0.00000 2.06603 R19 2.64013 0.00000 0.00009 -0.00002 0.00007 2.64020 R20 2.65630 -0.00002 0.00010 -0.00005 0.00005 2.65634 R21 2.65725 -0.00001 -0.00003 -0.00001 -0.00003 2.65721 R22 2.57435 -0.00001 0.00003 -0.00002 0.00001 2.57436 R23 2.61513 -0.00001 0.00007 -0.00003 0.00004 2.61517 R24 2.59503 0.00003 -0.00008 0.00006 -0.00002 2.59502 R25 2.64678 -0.00002 -0.00000 -0.00001 -0.00002 2.64676 R26 2.04347 0.00000 -0.00000 0.00000 0.00000 2.04347 R27 2.60590 0.00000 -0.00001 0.00001 -0.00000 2.60590 R28 2.04612 0.00000 0.00000 0.00000 0.00000 2.04612 R29 2.04389 0.00000 0.00001 -0.00000 0.00001 2.04389 R30 2.68713 0.00003 -0.00008 0.00006 -0.00002 2.68710 R31 2.06642 -0.00000 0.00001 -0.00001 0.00000 2.06642 R32 2.06642 -0.00000 0.00003 -0.00002 0.00002 2.06644 R33 2.05537 0.00000 0.00001 -0.00000 0.00000 2.05538 R34 1.82911 0.00000 0.00000 0.00000 0.00001 1.82911 A1 1.94382 0.00000 -0.00005 -0.00003 -0.00008 1.94375 A2 1.94045 0.00001 0.00004 0.00007 0.00012 1.94057 A3 1.94522 -0.00000 -0.00004 -0.00001 -0.00005 1.94518 A4 1.87708 -0.00000 0.00029 0.00004 0.00033 1.87741 A5 1.88381 -0.00001 -0.00005 -0.00013 -0.00018 1.88363 A6 1.87010 0.00000 -0.00020 0.00006 -0.00015 1.86995 A7 2.10992 0.00002 -0.00032 0.00006 -0.00026 2.10966 A8 2.11921 -0.00002 0.00032 -0.00006 0.00026 2.11947 A9 2.05406 0.00000 0.00000 -0.00000 -0.00000 2.05406 A10 2.11792 0.00000 0.00002 -0.00001 0.00001 2.11794 A11 2.08433 -0.00000 -0.00001 0.00000 -0.00001 2.08432 A12 2.08085 -0.00000 -0.00000 0.00000 -0.00000 2.08085 A13 2.10631 0.00000 -0.00003 0.00001 -0.00001 2.10630 A14 2.10838 -0.00000 0.00003 -0.00000 0.00002 2.10840 A15 2.06847 -0.00000 0.00000 -0.00001 -0.00001 2.06845 A16 2.06467 -0.00001 0.00003 -0.00002 0.00001 2.06468 A17 2.05962 -0.00001 0.00002 -0.00004 -0.00002 2.05960 A18 2.15781 0.00002 -0.00005 0.00006 0.00001 2.15783 A19 2.10234 0.00000 -0.00000 -0.00000 -0.00001 2.10233 A20 2.09044 -0.00001 0.00005 -0.00003 0.00003 2.09046 A21 2.08978 0.00001 -0.00004 0.00003 -0.00001 2.08977 A22 2.12033 0.00000 -0.00001 0.00001 0.00000 2.12033 A23 2.08388 -0.00000 0.00006 -0.00003 0.00002 2.08390 A24 2.07892 0.00000 -0.00005 0.00002 -0.00003 2.07889 A25 2.09511 -0.00000 -0.00011 0.00003 -0.00008 2.09503 A26 2.13053 -0.00000 0.00007 -0.00004 0.00004 2.13057 A27 2.12542 0.00000 -0.00011 0.00004 -0.00007 2.12536 A28 2.02712 0.00000 0.00004 -0.00001 0.00003 2.02716 A29 2.09001 -0.00000 0.00002 -0.00002 0.00001 2.09001 A30 2.12402 -0.00000 0.00007 -0.00002 0.00005 2.12407 A31 2.06915 0.00000 -0.00009 0.00004 -0.00005 2.06910 A32 2.10092 -0.00000 0.00005 -0.00003 0.00002 2.10094 A33 2.09988 0.00000 -0.00004 0.00001 -0.00002 2.09985 A34 2.08239 0.00000 -0.00002 0.00002 0.00000 2.08239 A35 2.09959 0.00000 -0.00001 0.00002 0.00001 2.09959 A36 1.98436 -0.00000 0.00007 -0.00004 0.00003 1.98440 A37 2.19924 -0.00000 -0.00006 0.00002 -0.00004 2.19919 A38 2.08427 0.00000 -0.00001 -0.00000 -0.00001 2.08427 A39 2.10639 0.00000 -0.00006 0.00002 -0.00004 2.10635 A40 2.09252 -0.00000 0.00007 -0.00002 0.00005 2.09257 A41 2.10291 -0.00000 0.00001 -0.00001 0.00001 2.10292 A42 2.08163 0.00000 0.00002 -0.00000 0.00002 2.08165 A43 2.09864 -0.00000 -0.00003 0.00001 -0.00002 2.09862 A44 2.10952 -0.00000 0.00004 -0.00002 0.00002 2.10955 A45 2.05742 0.00000 -0.00004 0.00001 -0.00003 2.05739 A46 2.11625 0.00000 0.00000 0.00000 0.00001 2.11625 A47 2.06380 -0.00000 0.00002 -0.00003 -0.00001 2.06379 A48 1.93776 -0.00001 0.00007 -0.00005 0.00002 1.93778 A49 1.93761 0.00001 -0.00005 0.00004 -0.00002 1.93760 A50 1.85102 -0.00000 0.00007 -0.00006 0.00001 1.85104 A51 1.91365 0.00000 -0.00008 0.00006 -0.00002 1.91363 A52 1.91127 0.00001 -0.00008 0.00006 -0.00003 1.91124 A53 1.91145 -0.00000 0.00007 -0.00004 0.00003 1.91149 A54 1.87946 -0.00001 0.00001 -0.00001 0.00000 1.87946 D1 2.91347 -0.00001 0.02345 -0.00033 0.02313 2.93660 D2 -0.22670 -0.00000 0.02390 0.00016 0.02406 -0.20264 D3 -1.27661 -0.00000 0.02382 -0.00025 0.02358 -1.25304 D4 1.86640 0.00001 0.02427 0.00024 0.02451 1.89090 D5 0.80858 0.00000 0.02357 -0.00013 0.02344 0.83201 D6 -2.33160 0.00001 0.02401 0.00036 0.02437 -2.30723 D7 3.13934 0.00001 0.00069 0.00051 0.00120 3.14055 D8 -0.01603 0.00002 0.00080 0.00052 0.00132 -0.01471 D9 -0.00362 0.00001 0.00027 0.00004 0.00031 -0.00331 D10 3.12420 0.00001 0.00038 0.00005 0.00042 3.12462 D11 -3.12350 -0.00001 -0.00070 -0.00051 -0.00121 -3.12471 D12 0.02992 -0.00001 -0.00089 -0.00045 -0.00134 0.02858 D13 0.01947 -0.00000 -0.00027 -0.00004 -0.00031 0.01915 D14 -3.11030 -0.00000 -0.00046 0.00002 -0.00044 -3.11074 D15 -0.02770 -0.00000 0.00003 -0.00008 -0.00006 -0.02776 D16 3.12289 0.00000 0.00015 0.00003 0.00018 3.12307 D17 3.12764 -0.00000 -0.00008 -0.00009 -0.00017 3.12747 D18 -0.00495 0.00000 0.00004 0.00003 0.00006 -0.00488 D19 0.04245 0.00000 -0.00032 0.00012 -0.00020 0.04225 D20 3.13578 0.00000 -0.00029 0.00022 -0.00007 3.13572 D21 -3.10795 -0.00000 -0.00043 0.00000 -0.00043 -3.10838 D22 -0.01461 -0.00000 -0.00040 0.00011 -0.00029 -0.01491 D23 -0.02675 -0.00000 0.00031 -0.00011 0.00020 -0.02656 D24 3.07641 0.00000 0.00058 -0.00009 0.00049 3.07690 D25 -3.11717 -0.00000 0.00027 -0.00022 0.00006 -3.11712 D26 -0.01401 -0.00000 0.00055 -0.00019 0.00035 -0.01366 D27 2.51525 0.00000 -0.00087 0.00026 -0.00061 2.51464 D28 -0.67738 0.00000 -0.00084 0.00037 -0.00047 -0.67785 D29 -0.00415 0.00000 -0.00001 0.00008 0.00006 -0.00409 D30 3.12565 0.00000 0.00018 0.00001 0.00019 3.12584 D31 -3.10733 0.00000 -0.00029 0.00005 -0.00023 -3.10756 D32 0.02247 -0.00000 -0.00010 -0.00001 -0.00011 0.02237 D33 3.09320 -0.00000 0.00008 -0.00007 0.00001 3.09321 D34 -0.06460 -0.00000 0.00031 -0.00017 0.00014 -0.06446 D35 3.12376 -0.00001 -0.00033 -0.00027 -0.00059 3.12317 D36 -0.01862 -0.00001 -0.00039 -0.00027 -0.00066 -0.01928 D37 -0.00248 -0.00001 -0.00055 -0.00016 -0.00072 -0.00320 D38 3.13833 -0.00001 -0.00062 -0.00017 -0.00078 3.13754 D39 3.14118 0.00000 -0.00021 0.00006 -0.00014 3.14103 D40 0.00042 0.00000 -0.00022 0.00006 -0.00015 0.00026 D41 0.00035 0.00000 -0.00014 0.00006 -0.00008 0.00027 D42 -3.14041 0.00000 -0.00015 0.00007 -0.00009 -3.14050 D43 3.14070 0.00000 0.00006 -0.00000 0.00006 3.14076 D44 0.00007 0.00000 0.00004 0.00001 0.00004 0.00011 D45 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D46 3.14088 -0.00000 -0.00002 0.00000 -0.00002 3.14086 D47 0.00095 -0.00000 0.00022 -0.00009 0.00012 0.00107 D48 -3.14105 -0.00000 0.00027 -0.00014 0.00012 -3.14093 D49 -3.14147 -0.00000 0.00023 -0.00010 0.00013 -3.14134 D50 -0.00028 -0.00000 0.00028 -0.00015 0.00013 -0.00015 D51 -3.13980 0.00000 -0.00022 0.00001 -0.00020 -3.14001 D52 0.00261 0.00000 -0.00022 0.00002 -0.00021 0.00240 D53 -0.00093 0.00000 -0.00015 0.00006 -0.00008 -0.00101 D54 3.14111 0.00000 -0.00032 0.00012 -0.00020 3.14091 D55 3.14112 0.00000 -0.00020 0.00012 -0.00008 3.14104 D56 -0.00003 0.00000 -0.00038 0.00018 -0.00020 -0.00023 D57 -3.13867 -0.00000 0.00021 -0.00036 -0.00015 -3.13882 D58 0.00249 -0.00000 0.00026 -0.00041 -0.00015 0.00234 D59 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D60 -3.14109 0.00000 -0.00001 0.00002 0.00000 -3.14109 D61 3.14076 -0.00000 0.00018 -0.00006 0.00012 3.14088 D62 0.00006 0.00000 0.00016 -0.00005 0.00012 0.00018 D63 0.00171 -0.00000 0.00007 -0.00003 0.00004 0.00176 D64 -3.14087 -0.00000 0.00010 -0.00003 0.00006 -3.14081 D65 -3.14078 -0.00000 0.00009 -0.00005 0.00004 -3.14074 D66 -0.00018 -0.00000 0.00011 -0.00005 0.00006 -0.00012 D67 -1.06740 -0.00001 0.00089 -0.00028 0.00061 -1.06679 D68 1.06613 -0.00000 0.00081 -0.00023 0.00059 1.06671 D69 3.14102 -0.00001 0.00091 -0.00029 0.00062 -3.14154 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.043201 0.001800 NO RMS Displacement 0.006108 0.001200 NO Predicted change in Energy=-1.083423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795938 -0.260322 -0.314090 2 6 0 0.388447 -0.159082 1.134039 3 6 0 1.131571 -0.793860 2.134968 4 6 0 0.766768 -0.706342 3.468803 5 6 0 -0.344331 0.052097 3.857397 6 6 0 -1.103871 0.674788 2.860668 7 6 0 -0.738370 0.564275 1.523692 8 1 0 -1.351288 1.043589 0.767560 9 1 0 -2.002539 1.217232 3.129017 10 7 0 -0.667763 0.096037 5.223580 11 6 0 -1.129154 1.170051 5.736810 12 6 0 -1.536804 1.248178 7.141557 13 6 0 -2.014789 2.454888 7.658624 14 6 0 -2.410338 2.544526 9.005000 15 6 0 -2.328718 1.437791 9.831816 16 6 0 -1.849775 0.227118 9.315505 17 6 0 -1.462273 0.134006 7.995367 18 1 0 -1.091328 -0.794799 7.583619 19 1 0 -1.787373 -0.637382 9.964439 20 1 0 -2.630605 1.499848 10.868322 21 8 0 -2.857688 3.791360 9.366972 22 6 0 -3.279386 3.991291 10.710160 23 1 0 -4.124570 3.342734 10.956704 24 1 0 -2.459309 3.808407 11.410012 25 1 0 -3.588652 5.031932 10.776641 26 8 0 -2.103284 3.556948 6.862716 27 1 0 -2.451458 4.281672 7.401629 28 1 0 -1.228618 2.089940 5.154394 29 1 0 1.338815 -1.215470 4.234867 30 1 0 2.004667 -1.377480 1.861694 31 1 0 0.010322 0.109314 -0.974937 32 1 0 1.698256 0.326451 -0.513075 33 1 0 1.014638 -1.293229 -0.596473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507772 0.000000 3 C 2.528873 1.398941 0.000000 4 C 3.809207 2.427703 1.385588 0.000000 5 C 4.335795 2.828116 2.420887 1.400277 0.000000 6 C 3.816122 2.429732 2.771420 2.403464 1.399326 7 C 2.532094 1.394558 2.390580 2.768278 2.421523 8 H 2.735092 2.146486 3.377960 3.852938 3.397662 9 H 4.676497 3.404555 3.854254 3.388902 2.153540 10 N 5.738920 4.231431 3.683618 2.404358 1.404634 11 C 6.508866 5.025456 4.684132 3.501318 2.323351 12 C 7.956377 6.463532 6.029600 4.755599 3.693008 13 C 8.879004 7.428229 7.138958 5.940121 4.797203 14 C 10.246600 8.780360 8.419458 7.163213 6.080987 15 C 10.751114 9.251179 8.728994 7.393732 6.446054 16 C 9.998324 8.490887 7.841615 6.473142 5.664621 17 C 8.619866 7.112587 6.475588 5.115134 4.287109 18 H 8.137643 6.647627 5.884647 4.515756 3.893580 19 H 10.604896 9.107081 8.357352 6.980092 6.312980 20 H 11.827330 10.325841 9.781950 8.435775 7.515058 21 O 11.112519 9.691469 9.446709 8.255569 7.117195 22 C 12.498742 11.062580 10.765135 9.532910 8.431616 23 H 12.814999 11.362868 11.070747 9.817783 8.690147 24 H 12.829877 11.377447 10.959093 9.687793 8.696263 25 H 13.047486 11.650910 11.441104 10.261675 9.121420 26 O 8.630387 7.268792 7.193429 6.158854 4.940631 27 H 9.524054 8.189508 8.144743 7.120701 5.906849 28 H 6.287040 4.882238 4.796220 3.826484 2.572347 29 H 4.679746 3.410906 2.151808 1.083191 2.140605 30 H 2.728205 2.150847 1.085167 2.136731 3.397693 31 H 1.091120 2.159351 3.427015 4.580865 4.845668 32 H 1.094567 2.159706 2.930591 4.217782 4.832025 33 H 1.092917 2.161731 2.779176 4.114893 4.847026 6 7 8 9 10 6 C 0.000000 7 C 1.390435 0.000000 8 H 2.139703 1.084963 0.000000 9 H 1.083449 2.145122 2.455760 0.000000 10 N 2.471538 3.730068 4.606645 2.725051 0.000000 11 C 2.918582 4.274347 4.975820 2.750566 1.276633 12 C 4.340763 5.715386 6.379977 4.039597 2.400270 13 C 5.197972 6.545308 7.065320 4.695666 3.648026 14 C 6.554052 7.917502 8.439775 6.037813 4.830197 15 C 7.118942 8.503950 9.125322 6.714354 5.078869 16 C 6.513194 7.877896 8.601306 6.267080 4.261241 17 C 5.175523 6.526236 7.285661 5.014642 2.883660 18 H 4.946323 6.220480 7.064411 4.972128 2.557885 19 H 7.256207 8.590146 9.359403 7.085823 4.926172 20 H 8.193545 9.580082 10.191674 7.769890 6.138937 21 O 7.424345 8.742004 9.152561 6.802169 5.968156 22 C 8.794691 10.128790 10.548071 8.173094 7.217765 23 H 9.043692 10.400380 10.807211 8.384119 7.440381 24 H 9.205872 10.546343 11.051412 8.688942 7.433927 25 H 9.371311 10.663073 11.004289 8.692171 7.983178 26 O 5.032103 6.270906 6.635766 4.407372 4.089669 27 H 5.953648 7.162671 7.463673 5.277076 5.044304 28 H 2.698036 3.968626 4.511564 2.337248 2.072437 29 H 3.380564 3.851319 4.935809 4.278503 2.593060 30 H 3.856522 3.377708 4.280320 4.939266 4.540420 31 H 4.033986 2.647767 2.400655 4.703353 6.235510 32 H 4.399477 3.184671 3.384381 5.268227 6.209699 33 H 4.506994 3.319407 3.594289 5.411567 6.215590 11 12 13 14 15 11 C 0.000000 12 C 1.464786 0.000000 13 C 2.475585 1.397132 0.000000 14 C 3.769838 2.432282 1.406138 0.000000 15 C 4.275478 2.810795 2.419877 1.383889 0.000000 16 C 3.770341 2.422098 2.781267 2.404376 1.400604 17 C 2.507078 1.405676 2.409390 2.780070 2.413115 18 H 2.696807 2.137200 3.379182 3.861503 3.401468 19 H 4.644665 3.403936 3.864018 3.381294 2.148717 20 H 5.356822 3.892109 3.404923 2.147520 1.081357 21 O 4.799705 3.628358 2.327035 1.373223 2.456660 22 C 6.108772 4.826612 3.643022 2.399155 2.862799 23 H 6.398465 5.063501 4.014571 2.717513 2.849433 24 H 6.396519 5.062163 4.012795 2.717329 2.850891 25 H 6.809049 5.633889 4.340534 3.273274 3.924026 26 O 2.813160 2.393548 1.362291 2.389280 3.654751 27 H 3.768593 3.179043 1.895749 2.364353 3.742798 28 H 1.093296 2.179991 2.649984 4.053427 4.849102 29 H 3.746654 4.773635 6.036580 7.137779 7.198363 30 H 5.597077 6.878449 8.027918 9.268291 9.498780 31 H 6.889928 8.340748 9.172849 10.554098 11.136510 32 H 6.911366 8.361136 9.224620 10.601611 11.156539 33 H 7.125593 8.534971 9.558893 10.892526 11.286528 16 17 18 19 20 16 C 0.000000 17 C 1.378981 0.000000 18 H 2.149182 1.081581 0.000000 19 H 1.082760 2.139620 2.485471 0.000000 20 H 2.154247 3.388863 4.292325 2.468967 0.000000 21 O 3.704371 4.147857 5.228120 4.595247 2.748936 22 C 4.261203 5.054764 6.121235 4.920042 2.579383 23 H 4.192290 5.114027 6.139824 4.721059 2.374020 24 H 4.193343 5.114206 6.140209 4.722946 2.377439 25 H 5.314589 6.020518 7.098085 6.003782 3.660857 26 O 4.143454 3.662011 4.525645 5.226174 4.533719 27 H 4.523754 4.305130 5.258672 5.586242 4.448438 28 H 4.601172 3.457080 3.773818 5.557610 5.912931 29 H 6.169364 4.879400 4.158930 6.552499 8.193411 30 H 8.543462 7.205985 6.531855 8.976736 10.530153 31 H 10.457869 9.090407 8.676400 11.111220 12.213552 32 H 10.449851 9.078523 8.636865 11.084083 12.233238 33 H 10.428980 9.054933 8.461527 10.945971 12.350329 21 22 23 24 25 21 O 0.000000 22 C 1.421955 0.000000 23 H 2.081707 1.093502 0.000000 24 H 2.081588 1.093511 1.787578 0.000000 25 H 2.015066 1.087658 1.781298 1.781456 0.000000 26 O 2.625904 4.046566 4.570801 4.568138 4.438548 27 H 2.065915 3.422888 4.039736 4.036233 3.639616 28 H 4.826439 6.219913 6.604758 6.603066 6.770136 29 H 8.307677 9.506185 9.788202 9.547135 10.300717 30 H 10.329018 11.620683 11.940150 11.746952 12.322421 31 H 11.346278 12.744936 13.035198 13.159381 13.239500 32 H 11.418300 12.812845 13.212082 13.098450 13.324813 33 H 11.837154 13.198665 13.467721 13.500026 13.803828 26 27 28 29 30 26 O 0.000000 27 H 0.967924 0.000000 28 H 2.415682 3.368841 0.000000 29 H 6.444347 7.390069 4.285204 0.000000 30 H 8.138431 9.087020 5.772262 2.470133 0.000000 31 H 8.819428 9.676558 6.559462 5.537328 3.772856 32 H 8.904500 9.772740 6.617907 5.004964 2.938843 33 H 9.427893 10.347124 7.039212 4.842828 2.651385 31 32 33 31 H 0.000000 32 H 1.763402 0.000000 33 H 1.766073 1.760015 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.534681 -0.741263 -0.078226 2 6 0 5.082936 -0.338582 -0.017722 3 6 0 4.642272 0.849702 -0.610034 4 6 0 3.310400 1.228658 -0.561427 5 6 0 2.356997 0.410967 0.057589 6 6 0 2.792488 -0.770119 0.668734 7 6 0 4.134826 -1.130519 0.629359 8 1 0 4.450963 -2.043437 1.123102 9 1 0 2.085162 -1.390137 1.206442 10 7 0 1.024017 0.853258 0.080808 11 6 0 0.069802 0.012804 -0.032789 12 6 0 -1.335985 0.416899 0.045099 13 6 0 -2.342002 -0.540440 -0.107905 14 6 0 -3.695734 -0.167213 -0.034877 15 6 0 -4.044850 1.153211 0.188167 16 6 0 -3.037907 2.114546 0.341774 17 6 0 -1.708977 1.752957 0.272581 18 1 0 -0.921431 2.484922 0.390130 19 1 0 -3.313793 3.146861 0.516650 20 1 0 -5.083911 1.447274 0.244840 21 8 0 -4.567024 -1.215181 -0.203280 22 6 0 -5.962182 -0.945498 -0.150765 23 1 0 -6.246936 -0.539691 0.823906 24 1 0 -6.256733 -0.247907 -0.939671 25 1 0 -6.459218 -1.900435 -0.305843 26 8 0 -2.021064 -1.845874 -0.328531 27 1 0 -2.847999 -2.342721 -0.407261 28 1 0 0.256582 -1.049921 -0.208928 29 1 0 2.981758 2.159035 -1.008301 30 1 0 5.358960 1.495210 -1.107292 31 1 0 6.745356 -1.571848 0.597264 32 1 0 6.815863 -1.057016 -1.087837 33 1 0 7.191371 0.088779 0.194271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4463523 0.1478319 0.1365188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7346931232 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000005 -0.000003 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046715151 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0041 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 0.000021138 0.000014211 0.000010937 2 6 0.000089246 -0.000006698 0.000029485 3 6 -0.000025749 0.000012618 -0.000039967 4 6 -0.000048468 -0.000001079 0.000020411 5 6 0.000016677 -0.000035771 0.000060302 6 6 -0.000006464 0.000005846 -0.000103650 7 6 -0.000044075 0.000018055 0.000069306 8 1 0.000007108 0.000010992 -0.000004782 9 1 -0.000002631 -0.000005531 0.000005799 10 7 0.000054201 -0.000001523 -0.000031509 11 6 -0.000002582 0.000012213 -0.000069184 12 6 -0.000027017 -0.000007104 0.000108881 13 6 0.000006364 0.000009442 -0.000016452 14 6 0.000020337 -0.000059712 0.000004287 15 6 0.000010843 0.000010565 -0.000018968 16 6 -0.000001881 0.000011332 0.000007163 17 6 -0.000007259 0.000019703 -0.000033053 18 1 0.000001448 -0.000001585 0.000001474 19 1 -0.000001316 -0.000000974 0.000000955 20 1 -0.000004739 -0.000007350 -0.000000672 21 8 -0.000013237 0.000033865 -0.000028141 22 6 -0.000004126 -0.000006348 0.000043598 23 1 -0.000001356 0.000002329 -0.000009560 24 1 -0.000008051 0.000004694 -0.000001473 25 1 0.000012395 0.000003447 0.000000228 26 8 -0.000004346 -0.000013493 0.000001589 27 1 0.000000593 -0.000000311 0.000003961 28 1 0.000000090 -0.000003506 0.000005410 29 1 0.000000825 -0.000000414 0.000000789 30 1 0.000010708 0.000013886 0.000000940 31 1 -0.000014999 -0.000008547 -0.000012466 32 1 -0.000019562 -0.000011249 0.000002264 33 1 -0.000014117 -0.000012000 -0.000007902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108881 RMS 0.000027128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066420 RMS 0.000013299 Search for a local minimum. Step number 31 out of a maximum of 167 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 25 26 27 28 29 30 31 DE= -1.41D-07 DEPred=-1.08D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.85D-02 DXMaxT set to 7.86D-01 ITU= 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00300 0.00794 0.01149 0.01860 Eigenvalues --- 0.02084 0.02186 0.02565 0.02641 0.02681 Eigenvalues --- 0.02749 0.02775 0.02824 0.02837 0.02840 Eigenvalues --- 0.02846 0.02855 0.02867 0.02871 0.02881 Eigenvalues --- 0.02888 0.02890 0.03049 0.03277 0.03490 Eigenvalues --- 0.05035 0.07110 0.07230 0.10282 0.10672 Eigenvalues --- 0.15586 0.15814 0.15878 0.15921 0.15976 Eigenvalues --- 0.15997 0.16002 0.16011 0.16016 0.16066 Eigenvalues --- 0.16087 0.16142 0.16230 0.16652 0.16800 Eigenvalues --- 0.20360 0.21900 0.22060 0.22246 0.23152 Eigenvalues --- 0.23546 0.24452 0.24621 0.24969 0.25085 Eigenvalues --- 0.25491 0.26704 0.27107 0.31092 0.31325 Eigenvalues --- 0.31948 0.32084 0.32121 0.32345 0.32458 Eigenvalues --- 0.32899 0.33143 0.33204 0.33231 0.33249 Eigenvalues --- 0.33286 0.33382 0.33638 0.34211 0.40151 Eigenvalues --- 0.43502 0.49087 0.50021 0.50227 0.50635 Eigenvalues --- 0.51811 0.52397 0.52641 0.53369 0.54537 Eigenvalues --- 0.55971 0.56341 0.56566 0.56920 0.57526 Eigenvalues --- 0.58353 0.65188 0.81387 Eigenvalue 1 is 1.79D-05 Eigenvector: D4 D6 D2 D3 D5 1 0.41887 0.41654 0.41115 0.40304 0.40070 D1 D12 D8 D11 D7 1 0.39531 -0.02187 0.02139 -0.01995 0.01970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.46913292D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.89053 -1.89053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01159975 RMS(Int)= 0.00023148 Iteration 2 RMS(Cart)= 0.00023982 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00000 0.00001 -0.00000 0.00000 2.84928 R2 2.06192 0.00002 -0.00012 0.00002 -0.00009 2.06182 R3 2.06843 -0.00002 -0.00019 -0.00003 -0.00022 2.06821 R4 2.06531 0.00001 0.00032 0.00001 0.00033 2.06565 R5 2.64362 -0.00004 0.00032 -0.00008 0.00025 2.64386 R6 2.63533 0.00003 -0.00031 0.00007 -0.00024 2.63510 R7 2.61838 0.00002 -0.00028 0.00004 -0.00024 2.61814 R8 2.05067 0.00000 0.00004 -0.00000 0.00004 2.05071 R9 2.64614 -0.00003 0.00030 -0.00005 0.00025 2.64640 R10 2.04693 0.00000 0.00001 0.00000 0.00001 2.04694 R11 2.64434 0.00004 -0.00025 0.00009 -0.00016 2.64418 R12 2.65437 -0.00004 0.00015 -0.00011 0.00004 2.65442 R13 2.62754 -0.00006 0.00033 -0.00011 0.00022 2.62776 R14 2.04742 0.00000 0.00001 -0.00000 0.00001 2.04743 R15 2.05028 0.00000 -0.00002 0.00001 -0.00002 2.05027 R16 2.41249 0.00002 0.00004 0.00001 0.00005 2.41253 R17 2.76804 0.00007 -0.00026 0.00014 -0.00012 2.76792 R18 2.06603 -0.00001 0.00000 -0.00001 -0.00001 2.06602 R19 2.64020 -0.00002 0.00012 -0.00003 0.00009 2.64029 R20 2.65634 -0.00003 0.00009 -0.00006 0.00003 2.65637 R21 2.65721 -0.00001 -0.00007 -0.00000 -0.00007 2.65715 R22 2.57436 -0.00001 0.00001 -0.00002 -0.00001 2.57435 R23 2.61517 -0.00002 0.00008 -0.00003 0.00005 2.61522 R24 2.59502 0.00004 -0.00003 0.00007 0.00004 2.59505 R25 2.64676 -0.00001 -0.00003 -0.00001 -0.00004 2.64672 R26 2.04347 0.00000 0.00000 -0.00000 -0.00000 2.04347 R27 2.60590 0.00000 -0.00000 0.00001 0.00001 2.60590 R28 2.04612 0.00000 0.00001 0.00000 0.00001 2.04613 R29 2.04389 0.00000 0.00001 -0.00000 0.00001 2.04390 R30 2.68710 0.00003 -0.00004 0.00006 0.00002 2.68713 R31 2.06642 -0.00000 0.00000 -0.00001 -0.00000 2.06642 R32 2.06644 -0.00001 0.00003 -0.00002 0.00001 2.06645 R33 2.05538 0.00000 0.00001 0.00000 0.00001 2.05538 R34 1.82911 0.00000 0.00001 0.00000 0.00001 1.82912 A1 1.94375 0.00000 -0.00014 -0.00000 -0.00015 1.94360 A2 1.94057 0.00001 0.00022 0.00005 0.00027 1.94083 A3 1.94518 -0.00000 -0.00009 -0.00002 -0.00011 1.94507 A4 1.87741 0.00000 0.00063 0.00002 0.00064 1.87806 A5 1.88363 -0.00001 -0.00034 -0.00008 -0.00041 1.88322 A6 1.86995 0.00001 -0.00028 0.00004 -0.00024 1.86971 A7 2.10966 0.00002 -0.00049 0.00008 -0.00041 2.10924 A8 2.11947 -0.00002 0.00049 -0.00008 0.00041 2.11989 A9 2.05406 0.00000 -0.00000 -0.00000 -0.00000 2.05405 A10 2.11794 -0.00000 0.00002 -0.00001 0.00001 2.11795 A11 2.08432 0.00000 -0.00002 0.00001 -0.00001 2.08431 A12 2.08085 0.00000 -0.00000 0.00000 -0.00000 2.08085 A13 2.10630 0.00000 -0.00002 0.00003 0.00000 2.10630 A14 2.10840 -0.00000 0.00005 -0.00001 0.00004 2.10844 A15 2.06845 -0.00000 -0.00002 -0.00002 -0.00005 2.06841 A16 2.06468 -0.00001 0.00002 -0.00003 -0.00001 2.06467 A17 2.05960 -0.00001 -0.00004 -0.00003 -0.00007 2.05953 A18 2.15783 0.00001 0.00002 0.00007 0.00009 2.15792 A19 2.10233 0.00000 -0.00001 0.00001 -0.00001 2.10232 A20 2.09046 -0.00001 0.00005 -0.00003 0.00001 2.09047 A21 2.08977 0.00001 -0.00002 0.00003 0.00001 2.08978 A22 2.12033 0.00000 0.00001 0.00001 0.00002 2.12036 A23 2.08390 -0.00001 0.00005 -0.00004 0.00000 2.08391 A24 2.07889 0.00000 -0.00005 0.00003 -0.00002 2.07887 A25 2.09503 0.00001 -0.00015 0.00008 -0.00007 2.09496 A26 2.13057 -0.00001 0.00007 -0.00004 0.00002 2.13059 A27 2.12536 0.00001 -0.00013 0.00005 -0.00007 2.12528 A28 2.02716 0.00000 0.00006 -0.00001 0.00005 2.02721 A29 2.09001 -0.00000 0.00001 -0.00002 -0.00001 2.09001 A30 2.12407 -0.00001 0.00009 -0.00003 0.00005 2.12412 A31 2.06910 0.00001 -0.00010 0.00005 -0.00005 2.06906 A32 2.10094 -0.00001 0.00004 -0.00003 0.00001 2.10095 A33 2.09985 0.00000 -0.00005 0.00002 -0.00003 2.09982 A34 2.08239 0.00000 0.00001 0.00001 0.00002 2.08241 A35 2.09959 0.00000 0.00001 0.00001 0.00002 2.09961 A36 1.98440 -0.00001 0.00006 -0.00005 0.00001 1.98441 A37 2.19919 0.00001 -0.00008 0.00005 -0.00003 2.19916 A38 2.08427 0.00000 -0.00001 0.00001 -0.00001 2.08426 A39 2.10635 0.00001 -0.00008 0.00004 -0.00004 2.10631 A40 2.09257 -0.00001 0.00009 -0.00004 0.00005 2.09262 A41 2.10292 -0.00000 0.00001 -0.00001 0.00001 2.10292 A42 2.08165 0.00000 0.00003 -0.00000 0.00003 2.08168 A43 2.09862 0.00000 -0.00004 0.00001 -0.00003 2.09858 A44 2.10955 -0.00000 0.00004 -0.00002 0.00002 2.10957 A45 2.05739 0.00000 -0.00005 0.00003 -0.00003 2.05736 A46 2.11625 0.00000 0.00001 -0.00000 0.00001 2.11626 A47 2.06379 0.00000 -0.00002 0.00002 0.00001 2.06379 A48 1.93778 -0.00001 0.00003 -0.00003 0.00000 1.93778 A49 1.93760 0.00001 -0.00003 0.00000 -0.00003 1.93757 A50 1.85104 -0.00001 0.00002 -0.00002 0.00000 1.85104 A51 1.91363 0.00001 -0.00004 0.00005 0.00001 1.91364 A52 1.91124 0.00001 -0.00005 0.00005 -0.00000 1.91124 A53 1.91149 -0.00001 0.00006 -0.00004 0.00002 1.91150 A54 1.87946 -0.00001 0.00000 -0.00000 0.00000 1.87947 D1 2.93660 -0.00002 0.04372 -0.00016 0.04356 2.98016 D2 -0.20264 -0.00000 0.04548 0.00014 0.04563 -0.15702 D3 -1.25304 -0.00001 0.04457 -0.00011 0.04446 -1.20858 D4 1.89090 0.00001 0.04633 0.00019 0.04652 1.93743 D5 0.83201 0.00000 0.04431 -0.00005 0.04426 0.87628 D6 -2.30723 0.00002 0.04607 0.00026 0.04633 -2.26090 D7 3.14055 0.00002 0.00228 0.00030 0.00257 -3.14006 D8 -0.01471 0.00002 0.00250 0.00031 0.00281 -0.01190 D9 -0.00331 0.00001 0.00058 0.00000 0.00058 -0.00272 D10 3.12462 0.00001 0.00080 0.00001 0.00082 3.12544 D11 -3.12471 -0.00002 -0.00229 -0.00029 -0.00259 -3.12730 D12 0.02858 -0.00002 -0.00253 -0.00024 -0.00278 0.02580 D13 0.01915 -0.00000 -0.00059 0.00001 -0.00058 0.01857 D14 -3.11074 -0.00000 -0.00083 0.00006 -0.00077 -3.11151 D15 -0.02776 -0.00001 -0.00011 -0.00006 -0.00017 -0.02793 D16 3.12307 0.00000 0.00034 -0.00001 0.00033 3.12341 D17 3.12747 -0.00001 -0.00032 -0.00008 -0.00040 3.12707 D18 -0.00488 -0.00000 0.00012 -0.00002 0.00010 -0.00478 D19 0.04225 0.00000 -0.00038 0.00011 -0.00026 0.04199 D20 3.13572 0.00001 -0.00012 0.00021 0.00009 3.13580 D21 -3.10838 -0.00000 -0.00081 0.00006 -0.00075 -3.10913 D22 -0.01491 0.00000 -0.00056 0.00015 -0.00040 -0.01531 D23 -0.02656 -0.00000 0.00037 -0.00011 0.00026 -0.02629 D24 3.07690 -0.00000 0.00093 -0.00018 0.00075 3.07765 D25 -3.11712 -0.00001 0.00010 -0.00020 -0.00010 -3.11722 D26 -0.01366 -0.00000 0.00066 -0.00027 0.00039 -0.01327 D27 2.51464 0.00000 -0.00115 0.00061 -0.00054 2.51409 D28 -0.67785 0.00001 -0.00089 0.00070 -0.00018 -0.67803 D29 -0.00409 0.00000 0.00012 0.00005 0.00017 -0.00393 D30 3.12584 0.00000 0.00036 -0.00000 0.00036 3.12619 D31 -3.10756 0.00000 -0.00044 0.00012 -0.00032 -3.10789 D32 0.02237 0.00000 -0.00020 0.00007 -0.00013 0.02223 D33 3.09321 -0.00001 0.00001 -0.00014 -0.00012 3.09309 D34 -0.06446 -0.00001 0.00026 -0.00021 0.00005 -0.06441 D35 3.12317 -0.00001 -0.00112 -0.00016 -0.00128 3.12189 D36 -0.01928 -0.00001 -0.00125 -0.00014 -0.00139 -0.02066 D37 -0.00320 -0.00001 -0.00136 -0.00009 -0.00144 -0.00464 D38 3.13754 -0.00001 -0.00148 -0.00007 -0.00155 3.13599 D39 3.14103 0.00000 -0.00027 0.00012 -0.00015 3.14088 D40 0.00026 0.00000 -0.00028 0.00010 -0.00018 0.00008 D41 0.00027 0.00000 -0.00015 0.00010 -0.00005 0.00022 D42 -3.14050 0.00000 -0.00016 0.00008 -0.00008 -3.14058 D43 3.14076 -0.00000 0.00012 -0.00002 0.00010 3.14086 D44 0.00011 -0.00000 0.00008 -0.00002 0.00007 0.00018 D45 -0.00168 -0.00000 -0.00000 -0.00000 -0.00001 -0.00168 D46 3.14086 0.00000 -0.00004 0.00000 -0.00004 3.14082 D47 0.00107 -0.00000 0.00023 -0.00015 0.00008 0.00115 D48 -3.14093 -0.00000 0.00023 -0.00012 0.00012 -3.14081 D49 -3.14134 -0.00000 0.00025 -0.00014 0.00011 -3.14123 D50 -0.00015 -0.00000 0.00024 -0.00010 0.00015 -0.00000 D51 -3.14001 0.00000 -0.00038 0.00023 -0.00015 -3.14016 D52 0.00240 0.00000 -0.00040 0.00021 -0.00018 0.00222 D53 -0.00101 0.00000 -0.00016 0.00010 -0.00005 -0.00107 D54 3.14091 0.00000 -0.00038 0.00024 -0.00014 3.14076 D55 3.14104 0.00000 -0.00015 0.00006 -0.00010 3.14094 D56 -0.00023 0.00001 -0.00038 0.00019 -0.00019 -0.00041 D57 -3.13882 -0.00000 -0.00028 0.00053 0.00026 -3.13856 D58 0.00234 -0.00001 -0.00028 0.00058 0.00030 0.00264 D59 -0.00039 0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D60 -3.14109 0.00000 0.00000 0.00002 0.00002 -3.14107 D61 3.14088 -0.00000 0.00022 -0.00013 0.00009 3.14096 D62 0.00018 -0.00000 0.00022 -0.00011 0.00011 0.00029 D63 0.00176 -0.00000 0.00008 -0.00005 0.00003 0.00179 D64 -3.14081 -0.00000 0.00012 -0.00005 0.00007 -3.14075 D65 -3.14074 -0.00000 0.00008 -0.00007 0.00001 -3.14073 D66 -0.00012 -0.00000 0.00012 -0.00008 0.00004 -0.00008 D67 -1.06679 -0.00001 0.00115 -0.00103 0.00012 -1.06667 D68 1.06671 -0.00001 0.00111 -0.00099 0.00012 1.06683 D69 -3.14154 -0.00001 0.00118 -0.00106 0.00012 -3.14142 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.082660 0.001800 NO RMS Displacement 0.011601 0.001200 NO Predicted change in Energy=-1.643306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794633 -0.262099 -0.314463 2 6 0 0.388910 -0.157975 1.133958 3 6 0 1.134443 -0.789929 2.135066 4 6 0 0.770056 -0.702586 3.468892 5 6 0 -0.343077 0.053072 3.857566 6 6 0 -1.104577 0.673226 2.860872 7 6 0 -0.739345 0.562851 1.523690 8 1 0 -1.353623 1.040461 0.767598 9 1 0 -2.004256 1.213945 3.129340 10 7 0 -0.665860 0.097009 5.223927 11 6 0 -1.129430 1.170303 5.736762 12 6 0 -1.536644 1.248342 7.141572 13 6 0 -2.015657 2.454741 7.658543 14 6 0 -2.410985 2.544261 9.004955 15 6 0 -2.328071 1.437776 9.832021 16 6 0 -1.848093 0.227474 9.315862 17 6 0 -1.460850 0.134436 7.995640 18 1 0 -1.089164 -0.794120 7.583983 19 1 0 -1.784687 -0.636844 9.964947 20 1 0 -2.629679 1.499848 10.868607 21 8 0 -2.859564 3.790720 9.366775 22 6 0 -3.280870 3.990583 10.710110 23 1 0 -4.125138 3.341073 10.957275 24 1 0 -2.460212 3.808929 11.409609 25 1 0 -3.591381 5.030870 10.776393 26 8 0 -2.105310 3.556559 6.862437 27 1 0 -2.454180 4.281038 7.401239 28 1 0 -1.231308 2.089555 5.153766 29 1 0 1.344125 -1.209238 4.235093 30 1 0 2.009271 -1.370991 1.861789 31 1 0 0.025910 0.145486 -0.972775 32 1 0 1.720861 0.288357 -0.506610 33 1 0 0.970896 -1.300625 -0.606439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507772 0.000000 3 C 2.528690 1.399072 0.000000 4 C 3.808991 2.427713 1.385459 0.000000 5 C 4.335845 2.828142 2.420894 1.400412 0.000000 6 C 3.816357 2.429739 2.771431 2.403497 1.399240 7 C 2.532279 1.394432 2.390581 2.768291 2.421545 8 H 2.735420 2.146367 3.377984 3.852949 3.397653 9 H 4.676779 3.404550 3.854287 3.388982 2.153475 10 N 5.738969 4.231477 3.683587 2.404445 1.404657 11 C 6.509310 5.025483 4.683999 3.501285 2.323345 12 C 7.956679 6.463506 6.029457 4.755583 3.692961 13 C 8.879627 7.428219 7.138614 5.939873 4.797182 14 C 10.247107 8.780324 8.419160 7.163033 6.080944 15 C 10.751372 9.251200 8.728963 7.393846 6.446062 16 C 9.998343 8.490954 7.841841 6.473545 5.664670 17 C 8.619876 7.112650 6.475826 5.115564 4.287154 18 H 8.137395 6.647722 5.885163 4.516531 3.893656 19 H 10.604698 9.107152 8.357739 6.980672 6.313028 20 H 11.827571 10.325873 9.781944 8.435918 7.515078 21 O 11.113275 9.691442 9.446272 8.255239 7.117169 22 C 12.499449 11.062572 10.764741 9.532632 8.431605 23 H 12.815580 11.362990 11.070671 9.817841 8.690271 24 H 12.830477 11.377294 10.958475 9.687280 8.696095 25 H 13.048361 11.650896 11.440614 10.261297 9.121409 26 O 8.631322 7.268726 7.192774 6.158263 4.940560 27 H 9.525070 8.189434 8.144048 7.120083 5.906782 28 H 6.287786 4.882147 4.795911 3.826267 2.572227 29 H 4.679474 3.410956 2.151720 1.083196 2.140701 30 H 2.727831 2.150979 1.085189 2.136632 3.397738 31 H 1.091070 2.159209 3.429654 4.582726 4.845295 32 H 1.094450 2.159808 2.912910 4.206021 4.833347 33 H 1.093094 2.161790 2.793458 4.123870 4.846273 6 7 8 9 10 6 C 0.000000 7 C 1.390551 0.000000 8 H 2.139785 1.084954 0.000000 9 H 1.083455 2.145235 2.455859 0.000000 10 N 2.471544 3.730169 4.606733 2.725096 0.000000 11 C 2.918638 4.274475 4.975913 2.750614 1.276658 12 C 4.340718 5.715434 6.379989 4.039536 2.400249 13 C 5.198222 6.545582 7.065664 4.696103 3.648041 14 C 6.554177 7.917682 8.439993 6.038048 4.830184 15 C 7.118876 8.503994 9.125304 6.714231 5.078891 16 C 6.512942 7.877801 8.601062 6.266624 4.261294 17 C 5.175236 6.526120 7.285394 5.014131 2.883713 18 H 4.945819 6.220201 7.063904 4.971274 2.557961 19 H 7.255806 8.589927 9.358975 7.085137 4.926215 20 H 8.193477 9.580126 10.191651 7.769759 6.138970 21 O 7.424657 8.742337 9.153012 6.802714 5.968168 22 C 8.794978 10.129116 10.548509 8.173587 7.217783 23 H 9.043946 10.400704 10.807573 8.384473 7.440554 24 H 9.206046 10.546554 11.051758 8.689344 7.433754 25 H 9.371698 10.663480 11.004858 8.692830 7.983203 26 O 5.032654 6.271393 6.636479 4.408409 4.089647 27 H 5.954215 7.163181 7.464434 5.278127 5.044292 28 H 2.698039 3.968666 4.511545 2.337187 2.072412 29 H 3.380576 3.851344 4.935839 4.278570 2.593089 30 H 3.856558 3.377713 4.280352 4.939330 4.540410 31 H 4.031545 2.644266 2.394366 4.700055 6.235383 32 H 4.412614 3.201575 3.411997 5.287092 6.210645 33 H 4.497323 3.306798 3.573800 5.397280 6.214943 11 12 13 14 15 11 C 0.000000 12 C 1.464720 0.000000 13 C 2.475565 1.397179 0.000000 14 C 3.769779 2.432298 1.406102 0.000000 15 C 4.275445 2.810829 2.419882 1.383916 0.000000 16 C 3.770327 2.422129 2.781277 2.404373 1.400582 17 C 2.507068 1.405690 2.409411 2.780060 2.413103 18 H 2.696814 2.137199 3.379208 3.861498 3.401460 19 H 4.644642 3.403954 3.864033 3.381311 2.148717 20 H 5.356789 3.892142 3.404902 2.147516 1.081356 21 O 4.799682 3.628406 2.327032 1.373243 2.456681 22 C 6.108753 4.826662 3.643025 2.399187 2.862811 23 H 6.398459 5.063538 4.014615 2.717496 2.849243 24 H 6.396446 5.062185 4.012723 2.717382 2.851072 25 H 6.809042 5.633949 4.340545 3.273308 3.924043 26 O 2.813131 2.393567 1.362287 2.389261 3.654763 27 H 3.768570 3.179080 1.895751 2.364353 3.742826 28 H 1.093292 2.179963 2.649994 4.053400 4.849100 29 H 3.746425 4.773484 6.035966 7.137310 7.198424 30 H 5.596877 6.878265 8.027367 9.267831 9.498753 31 H 6.884979 8.336695 9.165168 10.547401 11.133501 32 H 6.919659 8.368250 9.237127 10.612781 11.162541 33 H 7.124118 8.533268 9.556788 10.890324 11.284657 16 17 18 19 20 16 C 0.000000 17 C 1.378985 0.000000 18 H 2.149194 1.081586 0.000000 19 H 1.082764 2.139606 2.485454 0.000000 20 H 2.154258 3.388872 4.292346 2.469022 0.000000 21 O 3.704374 4.147870 5.228138 4.595269 2.748898 22 C 4.261192 5.054769 6.121244 4.920052 2.579327 23 H 4.192096 5.113926 6.139712 4.720832 2.373682 24 H 4.193481 5.114275 6.140297 4.723164 2.377658 25 H 5.314585 6.020533 7.098104 6.003796 3.660804 26 O 4.143460 3.662022 4.525659 5.226184 4.533698 27 H 4.523771 4.305152 5.258698 5.586268 4.448422 28 H 4.601175 3.457083 3.773823 5.557602 5.912918 29 H 6.169977 4.880067 4.160322 6.553498 8.193521 30 H 8.543861 7.206398 6.532732 8.977431 10.530164 31 H 10.458234 9.090821 8.680112 11.114138 12.210847 32 H 10.450938 9.079385 8.632827 11.081443 12.238892 33 H 10.427552 9.053648 8.460698 10.944773 12.348420 21 22 23 24 25 21 O 0.000000 22 C 1.421967 0.000000 23 H 2.081718 1.093500 0.000000 24 H 2.081582 1.093516 1.787588 0.000000 25 H 2.015080 1.087661 1.781299 1.781473 0.000000 26 O 2.625917 4.046591 4.570978 4.567977 4.438586 27 H 2.065933 3.422923 4.039929 4.036081 3.639661 28 H 4.826450 6.219932 6.604640 6.603182 6.770170 29 H 8.306909 9.505501 9.788049 9.546133 10.299843 30 H 10.328293 11.620019 11.939950 11.746008 12.321578 31 H 11.336665 12.736143 13.029546 13.150096 13.228556 32 H 11.433748 12.827260 13.225561 13.109999 13.342320 33 H 11.834662 13.196161 13.462333 13.500572 13.801125 26 27 28 29 30 26 O 0.000000 27 H 0.967930 0.000000 28 H 2.415685 3.368850 0.000000 29 H 6.443164 7.388825 4.284723 0.000000 30 H 8.137383 9.085887 5.771815 2.470052 0.000000 31 H 8.807273 9.663217 6.549390 5.540293 3.777324 32 H 8.923205 9.793190 6.633211 4.986829 2.906188 33 H 9.425465 10.344517 7.037257 4.856756 2.678679 31 32 33 31 H 0.000000 32 H 1.763684 0.000000 33 H 1.765910 1.759908 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.535244 -0.739841 -0.076274 2 6 0 5.082862 -0.339105 -0.018197 3 6 0 4.641953 0.848401 -0.612195 4 6 0 3.310262 1.227514 -0.563527 5 6 0 2.356966 0.410702 0.057118 6 6 0 2.792563 -0.769654 0.669400 7 6 0 4.134968 -1.130237 0.629915 8 1 0 4.451141 -2.042790 1.124291 9 1 0 2.085307 -1.389247 1.207702 10 7 0 1.024024 0.853187 0.080175 11 6 0 0.069725 0.012660 -0.032445 12 6 0 -1.335972 0.416828 0.045463 13 6 0 -2.342086 -0.540406 -0.107991 14 6 0 -3.695762 -0.167147 -0.034769 15 6 0 -4.044833 1.153225 0.188819 16 6 0 -3.037861 2.114429 0.342841 17 6 0 -1.708941 1.752808 0.273528 18 1 0 -0.921357 2.484677 0.391457 19 1 0 -3.313670 3.146694 0.518163 20 1 0 -5.083896 1.447275 0.245502 21 8 0 -4.567138 -1.215013 -0.203517 22 6 0 -5.962293 -0.945215 -0.151158 23 1 0 -6.247139 -0.539466 0.823508 24 1 0 -6.256654 -0.247526 -0.940054 25 1 0 -6.459392 -1.900100 -0.306382 26 8 0 -2.021198 -1.845737 -0.329277 27 1 0 -2.848155 -2.342545 -0.408093 28 1 0 0.256497 -1.050232 -0.207561 29 1 0 2.981387 2.157070 -1.011946 30 1 0 5.358428 1.492979 -1.111012 31 1 0 6.736831 -1.597682 0.567080 32 1 0 6.830070 -1.012998 -1.094255 33 1 0 7.188350 0.077816 0.239551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4465407 0.1478210 0.1365205 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7289912147 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.53D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000249 0.000009 -0.000002 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046715423 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0041 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 0.000037419 0.000019318 0.000008405 2 6 0.000104338 0.000002390 0.000045330 3 6 -0.000025661 0.000009300 -0.000059725 4 6 -0.000071054 0.000011292 0.000039142 5 6 0.000023261 -0.000054625 0.000047076 6 6 -0.000002199 -0.000002374 -0.000082924 7 6 -0.000052835 0.000016214 0.000074272 8 1 0.000013814 0.000016238 -0.000005946 9 1 -0.000002314 -0.000009397 0.000001758 10 7 0.000053707 0.000028975 -0.000044274 11 6 0.000005527 -0.000014862 -0.000107411 12 6 -0.000049934 0.000012676 0.000165852 13 6 0.000015846 -0.000015950 -0.000050184 14 6 0.000009203 -0.000060090 0.000037782 15 6 0.000012197 0.000037944 -0.000026443 16 6 0.000003519 -0.000002865 0.000005030 17 6 -0.000001762 0.000026874 -0.000051105 18 1 0.000001539 -0.000000240 0.000005171 19 1 -0.000002538 0.000002322 0.000001384 20 1 -0.000007744 -0.000013002 -0.000001223 21 8 -0.000008604 0.000027671 -0.000027952 22 6 0.000001928 -0.000008544 0.000037398 23 1 -0.000001997 0.000003333 -0.000009252 24 1 -0.000012089 0.000004973 -0.000001427 25 1 0.000014087 0.000001154 -0.000000252 26 8 -0.000009611 -0.000009645 0.000005829 27 1 0.000002940 -0.000004163 0.000000821 28 1 0.000010614 0.000003436 0.000011848 29 1 -0.000001689 -0.000002372 -0.000001052 30 1 0.000011823 0.000018790 0.000003462 31 1 -0.000021427 -0.000013838 -0.000015180 32 1 -0.000030461 -0.000016951 0.000005139 33 1 -0.000019842 -0.000013983 -0.000011348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165852 RMS 0.000034342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096345 RMS 0.000016916 Search for a local minimum. Step number 32 out of a maximum of 167 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 25 26 27 28 29 30 31 32 DE= -2.72D-07 DEPred=-1.64D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.11D-01 DXMaxT set to 7.86D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00273 0.00778 0.01122 0.01682 Eigenvalues --- 0.02074 0.02205 0.02508 0.02641 0.02683 Eigenvalues --- 0.02751 0.02775 0.02826 0.02837 0.02840 Eigenvalues --- 0.02847 0.02855 0.02867 0.02875 0.02886 Eigenvalues --- 0.02890 0.02893 0.03048 0.03313 0.03600 Eigenvalues --- 0.05149 0.07113 0.07408 0.10274 0.10650 Eigenvalues --- 0.15362 0.15769 0.15897 0.15934 0.15976 Eigenvalues --- 0.15992 0.16001 0.16007 0.16012 0.16086 Eigenvalues --- 0.16116 0.16155 0.16244 0.16685 0.16817 Eigenvalues --- 0.20105 0.21839 0.22063 0.22179 0.23152 Eigenvalues --- 0.23543 0.24191 0.24619 0.24963 0.25091 Eigenvalues --- 0.25483 0.26753 0.27348 0.31128 0.31342 Eigenvalues --- 0.31931 0.32085 0.32117 0.32343 0.32450 Eigenvalues --- 0.32957 0.33150 0.33204 0.33231 0.33249 Eigenvalues --- 0.33285 0.33397 0.33806 0.34555 0.39058 Eigenvalues --- 0.42580 0.48905 0.49829 0.50152 0.50698 Eigenvalues --- 0.51044 0.52181 0.52775 0.53363 0.54070 Eigenvalues --- 0.55937 0.56073 0.56565 0.56766 0.57324 Eigenvalues --- 0.58450 0.69275 0.82354 Eigenvalue 1 is 8.62D-06 Eigenvector: D4 D6 D2 D3 D5 1 0.42026 0.41861 0.41191 0.40125 0.39959 D1 D12 D8 D11 D7 1 0.39290 -0.02582 0.02560 -0.02370 0.02349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.20797193D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.49504 -2.00000 0.50496 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01527026 RMS(Int)= 0.00040019 Iteration 2 RMS(Cart)= 0.00041482 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00000 0.00000 0.00001 0.00001 2.84928 R2 2.06182 0.00002 -0.00011 0.00003 -0.00008 2.06174 R3 2.06821 -0.00004 -0.00028 -0.00007 -0.00035 2.06786 R4 2.06565 0.00001 0.00041 0.00004 0.00045 2.06610 R5 2.64386 -0.00005 0.00028 -0.00006 0.00022 2.64409 R6 2.63510 0.00003 -0.00027 0.00006 -0.00021 2.63488 R7 2.61814 0.00003 -0.00029 0.00004 -0.00024 2.61789 R8 2.05071 -0.00000 0.00005 -0.00000 0.00005 2.05076 R9 2.64640 -0.00006 0.00030 -0.00005 0.00025 2.64665 R10 2.04694 -0.00000 0.00001 0.00000 0.00001 2.04696 R11 2.64418 0.00002 -0.00018 0.00006 -0.00011 2.64407 R12 2.65442 -0.00006 0.00002 -0.00007 -0.00004 2.65437 R13 2.62776 -0.00007 0.00024 -0.00008 0.00016 2.62792 R14 2.04743 -0.00000 0.00001 0.00000 0.00001 2.04745 R15 2.05027 0.00000 -0.00002 0.00001 -0.00001 2.05025 R16 2.41253 -0.00000 0.00006 -0.00000 0.00006 2.41260 R17 2.76792 0.00010 -0.00012 0.00009 -0.00003 2.76789 R18 2.06602 -0.00000 -0.00001 -0.00001 -0.00002 2.06600 R19 2.64029 -0.00005 0.00010 -0.00002 0.00008 2.64037 R20 2.65637 -0.00005 0.00002 -0.00004 -0.00002 2.65635 R21 2.65715 0.00001 -0.00008 0.00000 -0.00008 2.65707 R22 2.57435 -0.00001 -0.00001 -0.00001 -0.00003 2.57432 R23 2.61522 -0.00003 0.00005 -0.00002 0.00003 2.61525 R24 2.59505 0.00003 0.00007 0.00003 0.00010 2.59515 R25 2.64672 -0.00000 -0.00006 -0.00001 -0.00006 2.64665 R26 2.04347 0.00000 -0.00000 0.00000 0.00000 2.04347 R27 2.60590 -0.00000 0.00001 0.00001 0.00002 2.60593 R28 2.04613 -0.00000 0.00001 0.00000 0.00001 2.04614 R29 2.04390 -0.00000 0.00001 -0.00000 0.00001 2.04391 R30 2.68713 0.00002 0.00005 0.00003 0.00008 2.68721 R31 2.06642 -0.00000 -0.00001 -0.00000 -0.00001 2.06641 R32 2.06645 -0.00001 0.00001 -0.00001 -0.00001 2.06644 R33 2.05538 -0.00000 0.00001 -0.00000 0.00001 2.05539 R34 1.82912 -0.00000 0.00002 0.00000 0.00002 1.82914 A1 1.94360 -0.00000 -0.00018 -0.00001 -0.00019 1.94341 A2 1.94083 0.00001 0.00034 0.00011 0.00045 1.94129 A3 1.94507 -0.00000 -0.00014 -0.00009 -0.00022 1.94484 A4 1.87806 0.00001 0.00080 0.00008 0.00088 1.87894 A5 1.88322 -0.00002 -0.00053 -0.00016 -0.00069 1.88253 A6 1.86971 0.00001 -0.00028 0.00006 -0.00023 1.86948 A7 2.10924 0.00003 -0.00049 0.00009 -0.00040 2.10884 A8 2.11989 -0.00003 0.00049 -0.00010 0.00039 2.12027 A9 2.05405 0.00000 -0.00001 0.00000 -0.00001 2.05405 A10 2.11795 -0.00001 0.00001 -0.00001 0.00001 2.11795 A11 2.08431 0.00000 -0.00000 0.00001 0.00000 2.08432 A12 2.08085 0.00000 -0.00000 -0.00000 -0.00000 2.08084 A13 2.10630 0.00000 0.00001 0.00001 0.00002 2.10632 A14 2.10844 -0.00000 0.00005 -0.00001 0.00004 2.10848 A15 2.06841 -0.00000 -0.00006 -0.00001 -0.00007 2.06834 A16 2.06467 0.00000 -0.00002 -0.00001 -0.00004 2.06463 A17 2.05953 -0.00001 -0.00009 -0.00001 -0.00010 2.05943 A18 2.15792 0.00000 0.00013 0.00003 0.00016 2.15808 A19 2.10232 -0.00000 -0.00000 0.00001 0.00000 2.10233 A20 2.09047 -0.00000 0.00001 -0.00002 -0.00001 2.09046 A21 2.08978 0.00000 0.00002 0.00001 0.00003 2.08980 A22 2.12036 0.00000 0.00003 0.00000 0.00003 2.12039 A23 2.08391 -0.00001 -0.00001 -0.00002 -0.00003 2.08387 A24 2.07887 0.00001 -0.00002 0.00002 0.00000 2.07887 A25 2.09496 0.00002 -0.00007 0.00005 -0.00002 2.09494 A26 2.13059 -0.00001 0.00002 -0.00002 -0.00000 2.13059 A27 2.12528 0.00001 -0.00008 0.00003 -0.00005 2.12523 A28 2.02721 -0.00000 0.00006 -0.00001 0.00005 2.02726 A29 2.09001 -0.00000 -0.00001 -0.00001 -0.00002 2.08999 A30 2.12412 -0.00002 0.00005 -0.00002 0.00004 2.12416 A31 2.06906 0.00002 -0.00004 0.00003 -0.00001 2.06904 A32 2.10095 -0.00001 0.00000 -0.00002 -0.00002 2.10093 A33 2.09982 0.00001 -0.00003 0.00001 -0.00002 2.09981 A34 2.08241 0.00000 0.00003 0.00001 0.00004 2.08245 A35 2.09961 -0.00000 0.00002 0.00001 0.00003 2.09964 A36 1.98441 -0.00001 0.00000 -0.00001 -0.00001 1.98440 A37 2.19916 0.00002 -0.00003 0.00000 -0.00002 2.19914 A38 2.08426 -0.00000 -0.00001 0.00000 -0.00001 2.08425 A39 2.10631 0.00001 -0.00005 0.00002 -0.00003 2.10628 A40 2.09262 -0.00001 0.00005 -0.00002 0.00004 2.09266 A41 2.10292 -0.00000 0.00001 -0.00001 -0.00000 2.10292 A42 2.08168 -0.00000 0.00003 -0.00000 0.00003 2.08171 A43 2.09858 0.00001 -0.00004 0.00001 -0.00003 2.09855 A44 2.10957 -0.00001 0.00002 -0.00001 0.00001 2.10958 A45 2.05736 0.00001 -0.00003 0.00002 -0.00001 2.05735 A46 2.11626 -0.00000 0.00001 -0.00001 0.00000 2.11626 A47 2.06379 0.00000 0.00001 -0.00003 -0.00002 2.06378 A48 1.93778 -0.00001 -0.00001 -0.00003 -0.00004 1.93774 A49 1.93757 0.00001 -0.00004 0.00003 -0.00000 1.93756 A50 1.85104 -0.00001 -0.00000 -0.00003 -0.00004 1.85100 A51 1.91364 0.00000 0.00003 0.00002 0.00005 1.91369 A52 1.91124 0.00001 0.00001 0.00003 0.00004 1.91129 A53 1.91150 -0.00001 0.00001 -0.00002 -0.00002 1.91148 A54 1.87947 -0.00001 0.00000 -0.00002 -0.00002 1.87945 D1 2.98016 -0.00002 0.05344 0.00327 0.05672 3.03688 D2 -0.15702 -0.00000 0.05606 0.00393 0.06000 -0.09702 D3 -1.20858 -0.00001 0.05456 0.00345 0.05801 -1.15057 D4 1.93743 0.00001 0.05718 0.00411 0.06129 1.99871 D5 0.87628 0.00000 0.05434 0.00354 0.05788 0.93415 D6 -2.26090 0.00002 0.05696 0.00420 0.06116 -2.19975 D7 -3.14006 0.00002 0.00324 0.00079 0.00403 -3.13604 D8 -0.01190 0.00003 0.00353 0.00087 0.00440 -0.00750 D9 -0.00272 0.00001 0.00072 0.00015 0.00087 -0.00185 D10 3.12544 0.00001 0.00101 0.00024 0.00124 3.12668 D11 -3.12730 -0.00002 -0.00325 -0.00078 -0.00404 -3.13133 D12 0.02580 -0.00002 -0.00348 -0.00084 -0.00432 0.02148 D13 0.01857 -0.00001 -0.00071 -0.00014 -0.00085 0.01772 D14 -3.11151 -0.00001 -0.00094 -0.00020 -0.00114 -3.11265 D15 -0.02793 -0.00001 -0.00022 -0.00008 -0.00030 -0.02823 D16 3.12341 -0.00000 0.00041 0.00004 0.00045 3.12386 D17 3.12707 -0.00001 -0.00051 -0.00016 -0.00068 3.12639 D18 -0.00478 -0.00000 0.00012 -0.00004 0.00008 -0.00470 D19 0.04199 0.00000 -0.00029 -0.00001 -0.00030 0.04169 D20 3.13580 0.00001 0.00016 0.00014 0.00030 3.13610 D21 -3.10913 -0.00000 -0.00091 -0.00013 -0.00103 -3.11016 D22 -0.01531 0.00000 -0.00046 0.00002 -0.00044 -0.01575 D23 -0.02629 -0.00000 0.00029 0.00002 0.00031 -0.02598 D24 3.07765 -0.00000 0.00088 0.00007 0.00095 3.07860 D25 -3.11722 -0.00001 -0.00018 -0.00014 -0.00031 -3.11753 D26 -0.01327 -0.00001 0.00041 -0.00009 0.00032 -0.01295 D27 2.51409 0.00000 -0.00051 0.00030 -0.00021 2.51389 D28 -0.67803 0.00001 -0.00003 0.00045 0.00042 -0.67761 D29 -0.00393 0.00000 0.00022 0.00006 0.00028 -0.00365 D30 3.12619 0.00000 0.00044 0.00012 0.00056 3.12675 D31 -3.10789 0.00000 -0.00037 0.00001 -0.00036 -3.10824 D32 0.02223 0.00000 -0.00015 0.00007 -0.00008 0.02216 D33 3.09309 -0.00001 -0.00019 -0.00008 -0.00027 3.09281 D34 -0.06441 -0.00002 0.00000 -0.00016 -0.00016 -0.06457 D35 3.12189 -0.00000 -0.00162 -0.00030 -0.00191 3.11997 D36 -0.02066 -0.00000 -0.00174 -0.00031 -0.00205 -0.02271 D37 -0.00464 0.00000 -0.00180 -0.00023 -0.00203 -0.00667 D38 3.13599 0.00000 -0.00192 -0.00024 -0.00216 3.13383 D39 3.14088 0.00000 -0.00015 0.00005 -0.00011 3.14078 D40 0.00008 0.00000 -0.00019 0.00005 -0.00015 -0.00006 D41 0.00022 0.00000 -0.00003 0.00006 0.00002 0.00024 D42 -3.14058 0.00000 -0.00007 0.00006 -0.00002 -3.14060 D43 3.14086 -0.00000 0.00011 0.00000 0.00011 3.14097 D44 0.00018 -0.00000 0.00008 0.00001 0.00009 0.00026 D45 -0.00168 -0.00000 -0.00001 -0.00001 -0.00002 -0.00170 D46 3.14082 0.00000 -0.00005 0.00000 -0.00005 3.14078 D47 0.00115 -0.00000 0.00006 -0.00008 -0.00002 0.00113 D48 -3.14081 -0.00001 0.00011 -0.00009 0.00003 -3.14078 D49 -3.14123 -0.00000 0.00010 -0.00008 0.00002 -3.14121 D50 -0.00000 -0.00001 0.00015 -0.00009 0.00007 0.00006 D51 -3.14016 0.00000 -0.00013 0.00012 -0.00000 -3.14016 D52 0.00222 0.00000 -0.00017 0.00012 -0.00004 0.00218 D53 -0.00107 0.00000 -0.00004 0.00005 0.00001 -0.00105 D54 3.14076 0.00001 -0.00011 0.00013 0.00001 3.14077 D55 3.14094 0.00000 -0.00010 0.00006 -0.00004 3.14091 D56 -0.00041 0.00001 -0.00018 0.00014 -0.00004 -0.00045 D57 -3.13856 -0.00001 0.00046 0.00017 0.00063 -3.13793 D58 0.00264 -0.00001 0.00052 0.00016 0.00068 0.00332 D59 -0.00040 0.00000 -0.00001 -0.00000 -0.00001 -0.00041 D60 -3.14107 0.00000 0.00003 0.00002 0.00005 -3.14102 D61 3.14096 -0.00000 0.00007 -0.00008 -0.00001 3.14096 D62 0.00029 -0.00000 0.00011 -0.00006 0.00005 0.00034 D63 0.00179 -0.00000 0.00003 -0.00002 0.00001 0.00180 D64 -3.14075 -0.00000 0.00007 -0.00003 0.00004 -3.14071 D65 -3.14073 -0.00000 -0.00001 -0.00004 -0.00005 -3.14078 D66 -0.00008 -0.00000 0.00003 -0.00005 -0.00002 -0.00010 D67 -1.06667 -0.00002 -0.00013 -0.00068 -0.00081 -1.06748 D68 1.06683 -0.00001 -0.00012 -0.00065 -0.00077 1.06606 D69 -3.14142 -0.00001 -0.00014 -0.00068 -0.00081 3.14095 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.110127 0.001800 NO RMS Displacement 0.015272 0.001200 NO Predicted change in Energy=-2.788556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792740 -0.264826 -0.314990 2 6 0 0.389878 -0.156374 1.133917 3 6 0 1.138431 -0.784668 2.135240 4 6 0 0.774490 -0.697574 3.469070 5 6 0 -0.341188 0.054529 3.857820 6 6 0 -1.105146 0.671483 2.861102 7 6 0 -0.740210 0.561307 1.523736 8 1 0 -1.356108 1.036829 0.767654 9 1 0 -2.006110 1.210004 3.129710 10 7 0 -0.663037 0.098600 5.224373 11 6 0 -1.129877 1.170803 5.736602 12 6 0 -1.536564 1.248644 7.141559 13 6 0 -2.017121 2.454535 7.658394 14 6 0 -2.412078 2.543824 9.004886 15 6 0 -2.327325 1.437667 9.832234 16 6 0 -1.845830 0.227933 9.316243 17 6 0 -1.458915 0.135087 7.995899 18 1 0 -1.086094 -0.793067 7.584348 19 1 0 -1.781015 -0.636157 9.965502 20 1 0 -2.628673 1.499628 10.868903 21 8 0 -2.862350 3.789773 9.366553 22 6 0 -3.282730 3.989569 10.710231 23 1 0 -4.126234 3.339375 10.958193 24 1 0 -2.461331 3.808803 11.409083 25 1 0 -3.594064 5.029613 10.776512 26 8 0 -2.108571 3.556000 6.862029 27 1 0 -2.458293 4.280129 7.400765 28 1 0 -1.235194 2.089172 5.152848 29 1 0 1.351130 -1.201020 4.235464 30 1 0 2.015537 -1.362353 1.862008 31 1 0 0.048366 0.191213 -0.969421 32 1 0 1.748009 0.236123 -0.499178 33 1 0 0.912620 -1.308095 -0.619289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507777 0.000000 3 C 2.528510 1.399190 0.000000 4 C 3.808767 2.427707 1.385330 0.000000 5 C 4.335910 2.828177 2.420910 1.400544 0.000000 6 C 3.816570 2.429735 2.771442 2.403533 1.399181 7 C 2.532458 1.394319 2.390582 2.768288 2.421567 8 H 2.735684 2.146240 3.377998 3.852953 3.397661 9 H 4.677033 3.404546 3.854325 3.389064 2.153422 10 N 5.738981 4.231486 3.683502 2.404468 1.404634 11 C 6.509935 5.025511 4.683897 3.501307 2.323342 12 C 7.957158 6.463514 6.029360 4.755619 3.692936 13 C 8.880602 7.428277 7.138290 5.939640 4.797202 14 C 10.247900 8.780329 8.418848 7.162830 6.080909 15 C 10.751717 9.251209 8.728914 7.393941 6.446040 16 C 9.998275 8.490968 7.842064 6.473954 5.664662 17 C 8.619789 7.112650 6.476070 5.116015 4.287133 18 H 8.136866 6.647701 5.885691 4.517345 3.893625 19 H 10.604273 9.107132 8.358123 6.981261 6.312997 20 H 11.827883 10.325887 9.781919 8.436039 7.515064 21 O 11.114482 9.691509 9.445827 8.254889 7.117193 22 C 12.500592 11.062670 10.764314 9.532300 8.431651 23 H 12.816833 11.363623 11.071085 9.818402 8.690919 24 H 12.831107 11.376777 10.957300 9.686164 8.695467 25 H 13.049772 11.651004 11.440015 10.260782 9.121456 26 O 8.632838 7.268784 7.192145 6.157686 4.940567 27 H 9.526736 8.189507 8.143362 7.119455 5.906800 28 H 6.288964 4.882124 4.795728 3.826211 2.572181 29 H 4.679197 3.410994 2.151634 1.083204 2.140785 30 H 2.727474 2.151109 1.085215 2.136534 3.397790 31 H 1.091028 2.159045 3.432128 4.584473 4.844862 32 H 1.094264 2.159994 2.890287 4.191243 4.835406 33 H 1.093334 2.161817 2.812899 4.136000 4.844924 6 7 8 9 10 6 C 0.000000 7 C 1.390635 0.000000 8 H 2.139856 1.084947 0.000000 9 H 1.083462 2.145334 2.455972 0.000000 10 N 2.471580 3.730251 4.606839 2.725194 0.000000 11 C 2.918635 4.274525 4.975899 2.750493 1.276690 12 C 4.340685 5.715466 6.379976 4.039419 2.400261 13 C 5.198556 6.545903 7.066055 4.696591 3.648073 14 C 6.554373 7.917898 8.440266 6.038343 4.830170 15 C 7.118809 8.504003 9.125269 6.714078 5.078911 16 C 6.512618 7.877607 8.600727 6.266047 4.261352 17 C 5.174845 6.525879 7.285001 5.013449 2.883767 18 H 4.945131 6.219725 7.063196 4.970163 2.558032 19 H 7.255289 8.589563 9.358409 7.084280 4.926260 20 H 8.193402 9.580129 10.191606 7.769593 6.139000 21 O 7.425118 8.742782 9.153607 6.803423 5.968198 22 C 8.795475 10.129613 10.549188 8.174352 7.217830 23 H 9.044750 10.401528 10.808441 8.385362 7.441307 24 H 9.205976 10.546495 11.051939 8.689592 7.433041 25 H 9.372391 10.664150 11.005817 8.693940 7.983236 26 O 5.033359 6.271998 6.637305 4.409580 4.089633 27 H 5.954987 7.163862 7.465385 5.279399 5.044285 28 H 2.697935 3.968606 4.511316 2.336736 2.072404 29 H 3.380596 3.851359 4.935869 4.278643 2.593033 30 H 3.856597 3.377727 4.280382 4.939406 4.540335 31 H 4.029163 2.640957 2.388523 4.696986 6.235203 32 H 4.429618 3.223222 3.446961 5.311372 6.212173 33 H 4.483663 3.289236 3.545336 5.377248 6.213685 11 12 13 14 15 11 C 0.000000 12 C 1.464704 0.000000 13 C 2.475572 1.397222 0.000000 14 C 3.769735 2.432283 1.406059 0.000000 15 C 4.275430 2.810830 2.419881 1.383933 0.000000 16 C 3.770334 2.422136 2.781287 2.404356 1.400549 17 C 2.507070 1.405680 2.409428 2.780033 2.413084 18 H 2.696825 2.137187 3.379233 3.861477 3.401444 19 H 4.644639 3.403951 3.864048 3.381316 2.148711 20 H 5.356774 3.892144 3.404880 2.147514 1.081357 21 O 4.799688 3.628449 2.327032 1.373294 2.456728 22 C 6.108780 4.826715 3.643048 2.399253 2.862845 23 H 6.398896 5.064014 4.014968 2.717837 2.849623 24 H 6.396003 5.061755 4.012359 2.717124 2.850737 25 H 6.809062 5.633997 4.340557 3.273362 3.924075 26 O 2.813110 2.393579 1.362272 2.389237 3.654765 27 H 3.768559 3.179100 1.895732 2.364338 3.742831 28 H 1.093280 2.179973 2.650031 4.053389 4.849109 29 H 3.746245 4.773365 6.035284 7.136734 7.198440 30 H 5.596694 6.878109 8.026772 9.267292 9.498688 31 H 6.878851 8.331756 9.155766 10.539229 11.129838 32 H 6.931147 8.378214 9.254380 10.628219 11.170950 33 H 7.121382 8.530310 9.553053 10.886489 11.281436 16 17 18 19 20 16 C 0.000000 17 C 1.378996 0.000000 18 H 2.149210 1.081592 0.000000 19 H 1.082769 2.139602 2.485444 0.000000 20 H 2.154252 3.388872 4.292354 2.469055 0.000000 21 O 3.704395 4.147897 5.228170 4.595310 2.748895 22 C 4.261195 5.054792 6.121271 4.920071 2.579297 23 H 4.192530 5.114414 6.140225 4.721264 2.373885 24 H 4.193024 5.113790 6.139795 4.722756 2.377412 25 H 5.314587 6.020552 7.098129 6.003818 3.660780 26 O 4.143456 3.662016 4.525659 5.226185 4.533675 27 H 4.523766 4.305150 5.258703 5.586273 4.448392 28 H 4.601189 3.457086 3.773821 5.557605 5.912921 29 H 6.170638 4.880821 4.161912 6.554597 8.193586 30 H 8.544284 7.206856 6.533711 8.978184 10.530137 31 H 10.458690 9.091315 8.684628 11.117720 12.207555 32 H 10.452666 9.080799 8.627558 11.078104 12.246838 33 H 10.425125 9.051433 8.459301 10.942805 12.345146 21 22 23 24 25 21 O 0.000000 22 C 1.422008 0.000000 23 H 2.081725 1.093497 0.000000 24 H 2.081612 1.093511 1.787615 0.000000 25 H 2.015091 1.087665 1.781324 1.781462 0.000000 26 O 2.625924 4.046639 4.571264 4.567718 4.438627 27 H 2.065922 3.422964 4.040091 4.035935 3.639694 28 H 4.826488 6.220001 6.604782 6.603107 6.770233 29 H 8.305992 9.504603 9.788349 9.544317 10.298594 30 H 10.327458 11.619197 11.940192 11.744354 12.320440 31 H 11.324939 12.725485 13.023294 13.138222 13.215307 32 H 11.454976 12.847082 13.244178 13.125900 13.366244 33 H 11.830287 13.191824 13.454632 13.499923 13.796414 26 27 28 29 30 26 O 0.000000 27 H 0.967939 0.000000 28 H 2.415713 3.368887 0.000000 29 H 6.441864 7.387410 4.284393 0.000000 30 H 8.136256 9.084635 5.771473 2.469972 0.000000 31 H 8.792370 9.646895 6.536968 5.543133 3.781575 32 H 8.948863 9.821204 6.654223 4.963841 2.863894 33 H 9.421100 10.339854 7.033640 4.875693 2.715917 31 32 33 31 H 0.000000 32 H 1.764067 0.000000 33 H 1.765630 1.759804 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.536092 -0.737708 -0.073239 2 6 0 5.082785 -0.339771 -0.019081 3 6 0 4.641568 0.846776 -0.615041 4 6 0 3.310074 1.226090 -0.566199 5 6 0 2.356931 0.410308 0.056328 6 6 0 2.792697 -0.769267 0.669860 7 6 0 4.135127 -1.130058 0.630160 8 1 0 4.451367 -2.042282 1.125083 9 1 0 2.085519 -1.388408 1.208798 10 7 0 1.024058 0.852947 0.079059 11 6 0 0.069638 0.012295 -0.031954 12 6 0 -1.335985 0.416645 0.046043 13 6 0 -2.342250 -0.540412 -0.107914 14 6 0 -3.695830 -0.167006 -0.034488 15 6 0 -4.044754 1.153300 0.189821 16 6 0 -3.037689 2.114279 0.344348 17 6 0 -1.708803 1.752532 0.274835 18 1 0 -0.921124 2.484240 0.393187 19 1 0 -3.313342 3.146487 0.520279 20 1 0 -5.083793 1.447407 0.246666 21 8 0 -4.567382 -1.214710 -0.203755 22 6 0 -5.962540 -0.944586 -0.152017 23 1 0 -6.247843 -0.539636 0.822843 24 1 0 -6.256231 -0.246148 -0.940495 25 1 0 -6.459758 -1.899222 -0.308410 26 8 0 -2.021507 -1.845639 -0.329929 27 1 0 -2.848535 -2.342307 -0.408991 28 1 0 0.256323 -1.050846 -0.205568 29 1 0 2.980890 2.154646 -1.016480 30 1 0 5.357735 1.490196 -1.115846 31 1 0 6.726402 -1.629201 0.526232 32 1 0 6.849589 -0.954385 -1.099000 33 1 0 7.183158 0.061120 0.298996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4468769 0.1478052 0.1365207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7216653552 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.52D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000352 0.000012 0.000001 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046715872 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0041 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 0.000048900 0.000020885 0.000002139 2 6 0.000114382 0.000002507 0.000059826 3 6 -0.000020437 0.000005272 -0.000081400 4 6 -0.000088942 0.000030019 0.000065808 5 6 0.000040212 -0.000072168 0.000002724 6 6 0.000000827 -0.000013264 -0.000035212 7 6 -0.000057332 0.000012047 0.000059940 8 1 0.000018254 0.000020299 -0.000005218 9 1 -0.000000041 -0.000009682 -0.000004811 10 7 0.000027286 0.000062870 -0.000036795 11 6 0.000015933 -0.000048686 -0.000116280 12 6 -0.000062340 0.000037896 0.000176600 13 6 0.000024034 -0.000049065 -0.000079255 14 6 -0.000012310 -0.000033986 0.000072033 15 6 0.000008444 0.000062601 -0.000025884 16 6 0.000010354 -0.000023444 -0.000001668 17 6 0.000006575 0.000024579 -0.000054544 18 1 0.000001033 0.000001880 0.000008275 19 1 -0.000003380 0.000006159 0.000001305 20 1 -0.000008499 -0.000016044 -0.000001945 21 8 0.000004400 0.000004732 -0.000013726 22 6 0.000008291 -0.000006543 0.000010233 23 1 -0.000001530 0.000003188 -0.000004334 24 1 -0.000012263 0.000003326 -0.000001125 25 1 0.000009636 -0.000002752 0.000000188 26 8 -0.000012865 0.000001780 0.000010588 27 1 0.000004972 -0.000008073 -0.000005065 28 1 0.000020316 0.000012353 0.000016574 29 1 -0.000003862 -0.000003611 -0.000003660 30 1 0.000009097 0.000021718 0.000005409 31 1 -0.000025147 -0.000016145 -0.000018225 32 1 -0.000038888 -0.000018375 0.000009539 33 1 -0.000025108 -0.000012273 -0.000012036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176600 RMS 0.000038460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097425 RMS 0.000018920 Search for a local minimum. Step number 33 out of a maximum of 167 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 26 28 29 30 31 32 33 DE= -4.49D-07 DEPred=-2.79D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.45D-01 DXMaxT set to 7.86D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00277 0.00762 0.01033 0.01423 Eigenvalues --- 0.02072 0.02202 0.02488 0.02641 0.02684 Eigenvalues --- 0.02754 0.02775 0.02827 0.02837 0.02840 Eigenvalues --- 0.02848 0.02855 0.02867 0.02876 0.02887 Eigenvalues --- 0.02889 0.02904 0.03047 0.03332 0.03681 Eigenvalues --- 0.05043 0.07110 0.07364 0.10234 0.10636 Eigenvalues --- 0.15055 0.15746 0.15884 0.15918 0.15987 Eigenvalues --- 0.15988 0.16001 0.16005 0.16013 0.16087 Eigenvalues --- 0.16124 0.16177 0.16330 0.16667 0.16806 Eigenvalues --- 0.19637 0.21759 0.22059 0.22113 0.23152 Eigenvalues --- 0.23405 0.23983 0.24669 0.24958 0.25108 Eigenvalues --- 0.25461 0.26292 0.27647 0.31179 0.31363 Eigenvalues --- 0.31907 0.32084 0.32115 0.32310 0.32421 Eigenvalues --- 0.32981 0.33063 0.33203 0.33231 0.33248 Eigenvalues --- 0.33287 0.33364 0.33789 0.34639 0.37881 Eigenvalues --- 0.41853 0.46933 0.49941 0.50253 0.50664 Eigenvalues --- 0.51241 0.52178 0.52890 0.53369 0.53914 Eigenvalues --- 0.55746 0.56064 0.56567 0.56738 0.57273 Eigenvalues --- 0.58681 0.70960 0.85209 Eigenvalue 1 is 3.78D-06 Eigenvector: D4 D6 D2 D3 D5 1 0.42143 0.42041 0.41247 0.39962 0.39860 D1 D12 D8 D11 D7 1 0.39066 -0.02957 0.02946 -0.02710 0.02693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.15559262D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.73478 0.02324 -1.75803 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04686182 RMS(Int)= 0.00376760 Iteration 2 RMS(Cart)= 0.00392232 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84928 0.00001 0.00002 0.00003 0.00004 2.84933 R2 2.06174 0.00002 -0.00030 0.00004 -0.00026 2.06149 R3 2.06786 -0.00004 -0.00100 -0.00008 -0.00108 2.06678 R4 2.06610 0.00001 0.00138 0.00001 0.00139 2.06749 R5 2.64409 -0.00006 0.00082 -0.00010 0.00072 2.64481 R6 2.63488 0.00003 -0.00079 0.00008 -0.00071 2.63417 R7 2.61789 0.00004 -0.00085 0.00010 -0.00075 2.61714 R8 2.05076 -0.00001 0.00016 -0.00002 0.00014 2.05089 R9 2.64665 -0.00008 0.00088 -0.00014 0.00074 2.64739 R10 2.04696 -0.00000 0.00004 -0.00001 0.00004 2.04700 R11 2.64407 -0.00001 -0.00048 0.00001 -0.00047 2.64360 R12 2.65437 -0.00005 0.00000 -0.00010 -0.00010 2.65428 R13 2.62792 -0.00006 0.00066 -0.00010 0.00056 2.62848 R14 2.04745 -0.00001 0.00004 -0.00001 0.00003 2.04748 R15 2.05025 0.00000 -0.00005 0.00001 -0.00005 2.05021 R16 2.41260 -0.00003 0.00019 -0.00006 0.00013 2.41272 R17 2.76789 0.00010 -0.00027 0.00021 -0.00007 2.76782 R18 2.06600 -0.00000 -0.00005 0.00001 -0.00005 2.06595 R19 2.64037 -0.00007 0.00030 -0.00012 0.00017 2.64054 R20 2.65635 -0.00005 0.00001 -0.00006 -0.00005 2.65630 R21 2.65707 0.00003 -0.00026 0.00008 -0.00018 2.65689 R22 2.57432 -0.00001 -0.00006 -0.00001 -0.00007 2.57425 R23 2.61525 -0.00004 0.00014 -0.00007 0.00007 2.61533 R24 2.59515 -0.00000 0.00023 -0.00002 0.00021 2.59536 R25 2.64665 0.00001 -0.00018 0.00005 -0.00013 2.64652 R26 2.04347 -0.00000 -0.00000 -0.00000 -0.00000 2.04347 R27 2.60593 -0.00000 0.00005 -0.00000 0.00005 2.60597 R28 2.04614 -0.00000 0.00003 -0.00001 0.00002 2.04616 R29 2.04391 -0.00000 0.00004 -0.00001 0.00002 2.04394 R30 2.68721 0.00000 0.00018 -0.00001 0.00017 2.68737 R31 2.06641 -0.00000 -0.00002 -0.00000 -0.00002 2.06639 R32 2.06644 -0.00001 0.00000 -0.00002 -0.00002 2.06642 R33 2.05539 -0.00001 0.00002 -0.00001 0.00001 2.05540 R34 1.82914 -0.00001 0.00005 -0.00002 0.00003 1.82917 A1 1.94341 0.00000 -0.00059 -0.00000 -0.00059 1.94281 A2 1.94129 0.00000 0.00126 0.00009 0.00135 1.94263 A3 1.94484 -0.00000 -0.00058 -0.00008 -0.00066 1.94418 A4 1.87894 0.00001 0.00266 0.00008 0.00273 1.88167 A5 1.88253 -0.00002 -0.00192 -0.00019 -0.00211 1.88042 A6 1.86948 0.00001 -0.00081 0.00011 -0.00071 1.86878 A7 2.10884 0.00003 -0.00142 0.00014 -0.00130 2.10755 A8 2.12027 -0.00003 0.00140 -0.00017 0.00121 2.12148 A9 2.05405 0.00000 -0.00002 0.00002 -0.00001 2.05403 A10 2.11795 -0.00001 0.00003 -0.00003 -0.00000 2.11795 A11 2.08432 0.00001 -0.00000 0.00004 0.00003 2.08435 A12 2.08084 0.00000 -0.00001 -0.00000 -0.00002 2.08082 A13 2.10632 0.00000 0.00004 0.00000 0.00004 2.10636 A14 2.10848 -0.00000 0.00014 -0.00001 0.00012 2.10861 A15 2.06834 0.00000 -0.00020 0.00001 -0.00018 2.06816 A16 2.06463 0.00001 -0.00009 0.00004 -0.00005 2.06458 A17 2.05943 0.00000 -0.00029 0.00004 -0.00025 2.05918 A18 2.15808 -0.00002 0.00045 -0.00007 0.00038 2.15846 A19 2.10233 -0.00000 -0.00001 -0.00002 -0.00003 2.10230 A20 2.09046 0.00000 0.00001 0.00002 0.00002 2.09049 A21 2.08980 -0.00000 0.00006 -0.00000 0.00006 2.08987 A22 2.12039 -0.00000 0.00010 -0.00000 0.00010 2.12049 A23 2.08387 -0.00001 -0.00005 -0.00005 -0.00010 2.08377 A24 2.07887 0.00001 -0.00004 0.00005 0.00001 2.07888 A25 2.09494 0.00004 -0.00015 0.00013 -0.00002 2.09492 A26 2.13059 -0.00001 0.00004 -0.00004 0.00000 2.13059 A27 2.12523 0.00002 -0.00021 0.00009 -0.00013 2.12510 A28 2.02726 -0.00001 0.00018 -0.00005 0.00013 2.02739 A29 2.08999 -0.00000 -0.00005 -0.00000 -0.00005 2.08994 A30 2.12416 -0.00002 0.00015 -0.00008 0.00007 2.12423 A31 2.06904 0.00003 -0.00010 0.00008 -0.00002 2.06902 A32 2.10093 -0.00000 -0.00002 -0.00003 -0.00005 2.10088 A33 2.09981 0.00001 -0.00008 0.00004 -0.00004 2.09977 A34 2.08245 -0.00000 0.00010 -0.00001 0.00009 2.08254 A35 2.09964 -0.00001 0.00009 -0.00002 0.00007 2.09971 A36 1.98440 -0.00001 0.00001 -0.00005 -0.00004 1.98436 A37 2.19914 0.00002 -0.00010 0.00007 -0.00003 2.19911 A38 2.08425 -0.00000 -0.00003 0.00001 -0.00001 2.08424 A39 2.10628 0.00001 -0.00013 0.00007 -0.00006 2.10622 A40 2.09266 -0.00001 0.00016 -0.00009 0.00007 2.09273 A41 2.10292 -0.00001 0.00001 -0.00001 -0.00000 2.10292 A42 2.08171 -0.00000 0.00010 -0.00003 0.00007 2.08178 A43 2.09855 0.00001 -0.00011 0.00005 -0.00007 2.09849 A44 2.10958 -0.00001 0.00005 -0.00004 0.00002 2.10960 A45 2.05735 0.00001 -0.00007 0.00005 -0.00002 2.05733 A46 2.11626 -0.00000 0.00001 -0.00002 -0.00000 2.11626 A47 2.06378 0.00000 -0.00002 0.00000 -0.00002 2.06375 A48 1.93774 -0.00000 -0.00006 -0.00002 -0.00008 1.93766 A49 1.93756 0.00001 -0.00006 0.00004 -0.00002 1.93754 A50 1.85100 -0.00001 -0.00006 -0.00002 -0.00008 1.85092 A51 1.91369 0.00000 0.00011 0.00001 0.00012 1.91381 A52 1.91129 0.00000 0.00007 0.00003 0.00010 1.91138 A53 1.91148 -0.00001 -0.00000 -0.00004 -0.00004 1.91144 A54 1.87945 -0.00000 -0.00003 0.00001 -0.00002 1.87943 D1 3.03688 -0.00002 0.17497 -0.00042 0.17455 -3.07176 D2 -0.09702 -0.00001 0.18429 0.00014 0.18444 0.08742 D3 -1.15057 -0.00001 0.17879 -0.00026 0.17853 -0.97205 D4 1.99871 0.00001 0.18811 0.00030 0.18841 2.18713 D5 0.93415 0.00000 0.17822 -0.00012 0.17809 1.11225 D6 -2.19975 0.00002 0.18754 0.00044 0.18798 -2.01177 D7 -3.13604 0.00003 0.01151 0.00061 0.01211 -3.12392 D8 -0.00750 0.00003 0.01257 0.00067 0.01323 0.00573 D9 -0.00185 0.00001 0.00254 0.00007 0.00261 0.00075 D10 3.12668 0.00001 0.00359 0.00013 0.00372 3.13041 D11 -3.13133 -0.00003 -0.01155 -0.00062 -0.01218 3.13967 D12 0.02148 -0.00003 -0.01237 -0.00073 -0.01311 0.00837 D13 0.01772 -0.00001 -0.00251 -0.00007 -0.00258 0.01514 D14 -3.11265 -0.00001 -0.00333 -0.00018 -0.00351 -3.11616 D15 -0.02823 -0.00000 -0.00082 -0.00006 -0.00089 -0.02912 D16 3.12386 -0.00000 0.00137 -0.00007 0.00130 3.12516 D17 3.12639 -0.00001 -0.00188 -0.00012 -0.00200 3.12439 D18 -0.00470 -0.00000 0.00031 -0.00012 0.00019 -0.00452 D19 0.04169 0.00000 -0.00097 0.00005 -0.00092 0.04077 D20 3.13610 0.00001 0.00067 0.00020 0.00088 3.13698 D21 -3.11016 -0.00000 -0.00311 0.00006 -0.00306 -3.11322 D22 -0.01575 0.00001 -0.00147 0.00021 -0.00126 -0.01701 D23 -0.02598 -0.00000 0.00100 -0.00005 0.00095 -0.02503 D24 3.07860 -0.00000 0.00297 -0.00008 0.00289 3.08149 D25 -3.11753 -0.00001 -0.00072 -0.00022 -0.00094 -3.11847 D26 -0.01295 -0.00001 0.00125 -0.00025 0.00100 -0.01195 D27 2.51389 -0.00000 -0.00131 0.00006 -0.00125 2.51263 D28 -0.67761 0.00001 0.00041 0.00023 0.00064 -0.67697 D29 -0.00365 0.00001 0.00077 0.00006 0.00083 -0.00282 D30 3.12675 0.00001 0.00160 0.00018 0.00177 3.12852 D31 -3.10824 0.00000 -0.00119 0.00009 -0.00110 -3.10934 D32 0.02216 0.00000 -0.00037 0.00021 -0.00016 0.02199 D33 3.09281 -0.00001 -0.00069 -0.00015 -0.00084 3.09197 D34 -0.06457 -0.00002 -0.00018 -0.00036 -0.00054 -0.06511 D35 3.11997 0.00000 -0.00557 0.00032 -0.00526 3.11471 D36 -0.02271 0.00000 -0.00599 0.00034 -0.00565 -0.02836 D37 -0.00667 0.00001 -0.00605 0.00051 -0.00554 -0.01221 D38 3.13383 0.00001 -0.00647 0.00054 -0.00593 3.12790 D39 3.14078 0.00000 -0.00045 0.00013 -0.00032 3.14045 D40 -0.00006 0.00000 -0.00057 0.00010 -0.00047 -0.00053 D41 0.00024 0.00000 -0.00005 0.00010 0.00005 0.00029 D42 -3.14060 0.00000 -0.00017 0.00008 -0.00009 -3.14069 D43 3.14097 -0.00000 0.00037 -0.00002 0.00035 3.14132 D44 0.00026 0.00000 0.00026 0.00001 0.00028 0.00054 D45 -0.00170 -0.00000 -0.00004 0.00001 -0.00004 -0.00174 D46 3.14078 0.00000 -0.00014 0.00004 -0.00011 3.14067 D47 0.00113 -0.00000 0.00010 -0.00016 -0.00005 0.00108 D48 -3.14078 -0.00001 0.00025 -0.00021 0.00004 -3.14074 D49 -3.14121 -0.00000 0.00022 -0.00014 0.00009 -3.14112 D50 0.00006 -0.00001 0.00037 -0.00019 0.00018 0.00024 D51 -3.14016 0.00000 -0.00028 0.00001 -0.00027 -3.14043 D52 0.00218 0.00000 -0.00039 -0.00001 -0.00041 0.00177 D53 -0.00105 0.00000 -0.00007 0.00010 0.00003 -0.00102 D54 3.14077 0.00001 -0.00023 0.00026 0.00002 3.14080 D55 3.14091 0.00000 -0.00024 0.00016 -0.00007 3.14084 D56 -0.00045 0.00001 -0.00040 0.00032 -0.00008 -0.00053 D57 -3.13793 -0.00001 0.00155 -0.00061 0.00093 -3.13700 D58 0.00332 -0.00001 0.00170 -0.00067 0.00103 0.00435 D59 -0.00041 0.00000 -0.00002 0.00001 -0.00002 -0.00042 D60 -3.14102 0.00000 0.00012 0.00001 0.00014 -3.14088 D61 3.14096 -0.00000 0.00014 -0.00015 -0.00001 3.14095 D62 0.00034 -0.00000 0.00029 -0.00014 0.00015 0.00049 D63 0.00180 -0.00000 0.00008 -0.00006 0.00002 0.00182 D64 -3.14071 -0.00000 0.00019 -0.00009 0.00009 -3.14061 D65 -3.14078 -0.00000 -0.00007 -0.00007 -0.00014 -3.14091 D66 -0.00010 -0.00000 0.00004 -0.00010 -0.00006 -0.00016 D67 -1.06748 -0.00001 -0.00119 -0.00008 -0.00127 -1.06876 D68 1.06606 -0.00000 -0.00113 -0.00006 -0.00119 1.06487 D69 3.14095 -0.00001 -0.00120 -0.00010 -0.00130 3.13965 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.338403 0.001800 NO RMS Displacement 0.046909 0.001200 NO Predicted change in Energy=-6.894572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786997 -0.273152 -0.316456 2 6 0 0.392606 -0.151532 1.133759 3 6 0 1.150378 -0.768590 2.135669 4 6 0 0.787867 -0.682255 3.469523 5 6 0 -0.335522 0.058882 3.858548 6 6 0 -1.106988 0.665976 2.861907 7 6 0 -0.743019 0.556432 1.523918 8 1 0 -1.363847 1.025578 0.767921 9 1 0 -2.011852 1.197716 3.130975 10 7 0 -0.654572 0.103398 5.225691 11 6 0 -1.130782 1.172372 5.736211 12 6 0 -1.535887 1.249648 7.141620 13 6 0 -2.021148 2.453949 7.658015 14 6 0 -2.415003 2.542566 9.004776 15 6 0 -2.324632 1.437437 9.832968 16 6 0 -1.838494 0.229428 9.317482 17 6 0 -1.452568 0.137166 7.996782 18 1 0 -1.076258 -0.789743 7.585568 19 1 0 -1.769380 -0.633927 9.967292 20 1 0 -2.625176 1.499023 10.869892 21 8 0 -2.870372 3.786933 9.365934 22 6 0 -3.289106 3.986295 10.710284 23 1 0 -4.129933 3.333375 10.960122 24 1 0 -2.465839 3.808939 11.407797 25 1 0 -3.603841 5.025341 10.776270 26 8 0 -2.118050 3.554335 6.860864 27 1 0 -2.470595 4.277339 7.399304 28 1 0 -1.245990 2.088155 5.150314 29 1 0 1.372275 -1.175896 4.236440 30 1 0 2.034336 -1.335904 1.862501 31 1 0 0.133972 0.322057 -0.956245 32 1 0 1.814022 0.066037 -0.478745 33 1 0 0.733545 -1.310870 -0.658899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507799 0.000000 3 C 2.527929 1.399573 0.000000 4 C 3.808019 2.427693 1.384931 0.000000 5 C 4.336007 2.828236 2.420933 1.400938 0.000000 6 C 3.817215 2.429732 2.771480 2.403622 1.398934 7 C 2.533009 1.393945 2.390580 2.768273 2.421591 8 H 2.736549 2.145822 3.378032 3.852949 3.397636 9 H 4.677798 3.404521 3.854438 3.389297 2.153228 10 N 5.738929 4.231486 3.683265 2.404580 1.404583 11 C 6.511697 5.025535 4.683474 3.501247 2.323342 12 C 7.958493 6.463497 6.029001 4.755668 3.692880 13 C 8.883408 7.428369 7.137201 5.938839 4.797253 14 C 10.250192 8.780304 8.417857 7.162184 6.080838 15 C 10.752635 9.251186 8.728726 7.394199 6.445981 16 C 9.997928 8.490952 7.842693 6.475150 5.664625 17 C 8.619393 7.112602 6.476756 5.117331 4.287062 18 H 8.135144 6.647610 5.887253 4.519772 3.893524 19 H 10.602863 9.107041 8.359272 6.983040 6.312898 20 H 11.828690 10.325872 9.781796 8.436368 7.515016 21 O 11.117972 9.691607 9.444361 8.253728 7.117242 22 C 12.503859 11.062841 10.762991 9.531301 8.431757 23 H 12.819690 11.364654 11.071530 9.819324 8.692078 24 H 12.833648 11.375935 10.954595 9.683678 8.694386 25 H 13.053814 11.651165 11.438192 10.259255 9.121541 26 O 8.637296 7.268877 7.190116 6.155830 4.940597 27 H 9.531622 8.189620 8.141173 7.117466 5.906849 28 H 6.292406 4.881999 4.794961 3.825808 2.572073 29 H 4.678286 3.411114 2.151365 1.083224 2.141039 30 H 2.726381 2.151529 1.085287 2.136226 3.397919 31 H 1.090892 2.158540 3.432569 4.585155 4.844783 32 H 1.093694 2.160539 2.823506 4.147500 4.840733 33 H 1.094068 2.161926 2.877052 4.176359 4.840088 6 7 8 9 10 6 C 0.000000 7 C 1.390931 0.000000 8 H 2.140110 1.084923 0.000000 9 H 1.083478 2.145651 2.456333 0.000000 10 N 2.471567 3.730440 4.607081 2.725358 0.000000 11 C 2.918668 4.274711 4.975920 2.750306 1.276758 12 C 4.340573 5.715572 6.379957 4.039123 2.400290 13 C 5.199537 6.546856 7.067226 4.698116 3.648126 14 C 6.554947 7.918554 8.441088 6.039262 4.830129 15 C 7.118532 8.503998 9.125120 6.713568 5.078953 16 C 6.511538 7.876969 8.599660 6.264224 4.261492 17 C 5.173587 6.525121 7.283789 5.011351 2.883901 18 H 4.942978 6.218266 7.061048 4.966762 2.558230 19 H 7.253620 8.588418 9.356647 7.081591 4.926381 20 H 8.193087 9.580095 10.191414 7.769027 6.139060 21 O 7.426457 8.744082 9.155355 6.805572 5.968234 22 C 8.796771 10.130935 10.550974 8.176397 7.217924 23 H 9.046231 10.403103 10.810094 8.387064 7.442754 24 H 9.206352 10.546941 11.052984 8.690821 7.431700 25 H 9.374193 10.665903 11.008304 8.696877 7.983273 26 O 5.035526 6.273844 6.639834 4.413275 4.089563 27 H 5.957292 7.165879 7.468205 5.283289 5.044236 28 H 2.697910 3.968614 4.510912 2.336055 2.072370 29 H 3.380617 3.851389 4.935936 4.278832 2.592936 30 H 3.856715 3.377761 4.280461 4.939625 4.540139 31 H 4.029460 2.641071 2.389801 4.698586 6.235860 32 H 4.477967 3.284753 3.545947 5.380343 6.215781 33 H 4.437517 3.229821 3.448746 5.309742 6.209301 11 12 13 14 15 11 C 0.000000 12 C 1.464669 0.000000 13 C 2.475585 1.397313 0.000000 14 C 3.769638 2.432248 1.405966 0.000000 15 C 4.275389 2.810825 2.419880 1.383972 0.000000 16 C 3.770345 2.422147 2.781311 2.404320 1.400479 17 C 2.507066 1.405652 2.409467 2.779979 2.413043 18 H 2.696848 2.137162 3.379291 3.861434 3.401408 19 H 4.644628 3.403938 3.864082 3.381327 2.148696 20 H 5.356734 3.892139 3.404833 2.147513 1.081356 21 O 4.799687 3.628531 2.327018 1.373407 2.456845 22 C 6.108840 4.826839 3.643096 2.399410 2.862966 23 H 6.399538 5.064775 4.015505 2.718408 2.850293 24 H 6.395369 5.061131 4.011809 2.716762 2.850271 25 H 6.809082 5.634091 4.340564 3.273485 3.924188 26 O 2.813057 2.393600 1.362236 2.389187 3.654768 27 H 3.768527 3.179150 1.895701 2.364333 3.742869 28 H 1.093256 2.180008 2.650140 4.053389 4.849139 29 H 3.745526 4.772917 6.033098 7.134946 7.198455 30 H 5.595985 6.877548 8.024831 9.265594 9.498440 31 H 6.863790 8.320113 9.132085 10.519025 11.121867 32 H 6.965739 8.407901 9.306853 10.674972 11.195562 33 H 7.109123 8.517903 9.535893 10.869634 11.268758 16 17 18 19 20 16 C 0.000000 17 C 1.379022 0.000000 18 H 2.149243 1.081604 0.000000 19 H 1.082779 2.139594 2.485419 0.000000 20 H 2.154232 3.388868 4.292364 2.469119 0.000000 21 O 3.704452 4.147957 5.228242 4.595413 2.748917 22 C 4.261246 5.054875 6.121364 4.920168 2.579302 23 H 4.193261 5.115214 6.141063 4.722013 2.374296 24 H 4.192359 5.113087 6.139076 4.722199 2.377066 25 H 5.314630 6.020613 7.098202 6.003916 3.660802 26 O 4.143444 3.661996 4.525653 5.226184 4.533628 27 H 4.523775 4.305158 5.258725 5.586304 4.448361 28 H 4.601220 3.457082 3.773800 5.557602 5.912935 29 H 6.172598 4.883036 4.166663 6.557926 8.193747 30 H 8.545515 7.208179 6.536633 8.980460 10.530002 31 H 10.461773 9.094393 8.698467 11.129255 12.200642 32 H 10.456273 9.083514 8.609252 11.065731 12.269943 33 H 10.417106 9.044153 8.456843 10.937953 12.332458 21 22 23 24 25 21 O 0.000000 22 C 1.422097 0.000000 23 H 2.081741 1.093487 0.000000 24 H 2.081667 1.093503 1.787676 0.000000 25 H 2.015113 1.087671 1.781383 1.781435 0.000000 26 O 2.625922 4.046726 4.571697 4.567316 4.438676 27 H 2.065902 3.423048 4.040285 4.035770 3.639733 28 H 4.826584 6.220171 6.604663 6.603425 6.770370 29 H 8.303098 9.501965 9.788550 9.539814 10.294972 30 H 10.324782 11.616716 11.940146 11.740258 12.317052 31 H 11.295080 12.698504 13.009563 13.106750 13.181201 32 H 11.519823 12.907545 13.298638 13.176358 13.439617 33 H 11.809872 13.171940 13.424756 13.492726 13.774019 26 27 28 29 30 26 O 0.000000 27 H 0.967957 0.000000 28 H 2.415813 3.368997 0.000000 29 H 6.437783 7.383029 4.283048 0.000000 30 H 8.132673 9.080698 5.770133 2.469719 0.000000 31 H 8.753652 9.604333 6.504880 5.544478 3.782268 32 H 9.027695 9.907404 6.718552 4.895968 2.737775 33 H 9.399396 10.316454 7.015617 4.938678 2.837278 31 32 33 31 H 0.000000 32 H 1.765254 0.000000 33 H 1.764753 1.759477 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.538543 -0.731229 -0.064117 2 6 0 5.082507 -0.341850 -0.021651 3 6 0 4.640377 0.841791 -0.623580 4 6 0 3.309500 1.221742 -0.574207 5 6 0 2.356850 0.409135 0.054087 6 6 0 2.793042 -0.768006 0.671415 7 6 0 4.135572 -1.129492 0.631048 8 1 0 4.451990 -2.040744 1.127590 9 1 0 2.086114 -1.385748 1.212313 10 7 0 1.024159 0.852204 0.075917 11 6 0 0.069403 0.011276 -0.030820 12 6 0 -1.336017 0.416138 0.047523 13 6 0 -2.342707 -0.540357 -0.107973 14 6 0 -3.696038 -0.166538 -0.033853 15 6 0 -4.044501 1.153543 0.192725 16 6 0 -3.037134 2.113851 0.348804 17 6 0 -1.708358 1.751737 0.278602 18 1 0 -0.920400 2.482955 0.398226 19 1 0 -3.312339 3.145863 0.526637 20 1 0 -5.083453 1.447851 0.250120 21 8 0 -4.568065 -1.213726 -0.204769 22 6 0 -5.963204 -0.942924 -0.153651 23 1 0 -6.249064 -0.540039 0.821891 24 1 0 -6.255796 -0.242603 -0.940854 25 1 0 -6.460740 -1.896965 -0.312688 26 8 0 -2.022409 -1.845257 -0.332320 27 1 0 -2.849625 -2.341564 -0.411891 28 1 0 0.255825 -1.052515 -0.200538 29 1 0 2.979389 2.147262 -1.030073 30 1 0 5.355607 1.481653 -1.130404 31 1 0 6.700482 -1.710538 0.388404 32 1 0 6.909035 -0.772415 -1.092323 33 1 0 7.160638 -0.008923 0.472777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4478546 0.1477602 0.1365241 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7049479667 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001069 0.000034 0.000004 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046716316 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0041 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 0.000073338 0.000039874 -0.000001358 2 6 0.000557629 -0.000223561 0.000214810 3 6 -0.000066121 0.000041599 -0.000305432 4 6 -0.000283007 0.000123542 0.000315961 5 6 0.000263701 -0.000259188 -0.000028110 6 6 -0.000020353 -0.000013277 -0.000184140 7 6 -0.000211745 0.000076788 0.000130919 8 1 0.000004921 0.000062344 -0.000014217 9 1 0.000008583 -0.000002187 -0.000021906 10 7 -0.000038790 0.000147391 -0.000021666 11 6 0.000037477 -0.000122399 -0.000138585 12 6 -0.000089596 0.000096316 0.000198584 13 6 0.000041545 -0.000123668 -0.000141001 14 6 -0.000058696 0.000025773 0.000144485 15 6 -0.000000249 0.000116833 -0.000024987 16 6 0.000025231 -0.000067935 -0.000017341 17 6 0.000028455 0.000020171 -0.000058381 18 1 -0.000000066 0.000006137 0.000014464 19 1 -0.000004916 0.000014355 0.000001593 20 1 -0.000010819 -0.000021332 -0.000001649 21 8 0.000028521 -0.000046349 0.000016008 22 6 0.000026418 -0.000003605 -0.000048632 23 1 -0.000001599 0.000003070 0.000006447 24 1 -0.000013657 -0.000001640 0.000000835 25 1 0.000000379 -0.000010680 0.000001656 26 8 -0.000021338 0.000025648 0.000016612 27 1 0.000010421 -0.000016863 -0.000014856 28 1 0.000041306 0.000034248 0.000029431 29 1 -0.000007835 -0.000001041 -0.000004847 30 1 -0.000018302 0.000067225 -0.000001032 31 1 -0.000071458 -0.000002334 -0.000127807 32 1 -0.000132834 0.000007918 0.000053797 33 1 -0.000096544 0.000006828 0.000010346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557629 RMS 0.000111258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259561 RMS 0.000057666 Search for a local minimum. Step number 34 out of a maximum of 167 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 32 33 34 DE= -4.45D-07 DEPred=-6.89D-07 R= 6.45D-01 Trust test= 6.45D-01 RLast= 4.47D-01 DXMaxT set to 7.86D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00258 0.00748 0.01032 0.01406 Eigenvalues --- 0.02069 0.02202 0.02456 0.02641 0.02683 Eigenvalues --- 0.02753 0.02775 0.02826 0.02838 0.02840 Eigenvalues --- 0.02848 0.02856 0.02867 0.02876 0.02887 Eigenvalues --- 0.02891 0.02901 0.03046 0.03334 0.03693 Eigenvalues --- 0.05044 0.07098 0.07401 0.10226 0.10631 Eigenvalues --- 0.14995 0.15745 0.15901 0.15972 0.15986 Eigenvalues --- 0.16000 0.16005 0.16012 0.16082 0.16108 Eigenvalues --- 0.16170 0.16279 0.16470 0.16669 0.16814 Eigenvalues --- 0.19737 0.21773 0.22067 0.22114 0.23152 Eigenvalues --- 0.23400 0.24348 0.24958 0.25093 0.25457 Eigenvalues --- 0.26148 0.26298 0.28205 0.31172 0.31362 Eigenvalues --- 0.31897 0.32084 0.32254 0.32325 0.32498 Eigenvalues --- 0.32977 0.33093 0.33203 0.33232 0.33252 Eigenvalues --- 0.33339 0.33411 0.33924 0.34848 0.37493 Eigenvalues --- 0.41797 0.46901 0.49934 0.50269 0.50693 Eigenvalues --- 0.51194 0.52246 0.52896 0.53406 0.54122 Eigenvalues --- 0.55819 0.56329 0.56645 0.56791 0.57276 Eigenvalues --- 0.59968 0.72536 0.85964 Eigenvalue 1 is 1.28D-05 Eigenvector: D4 D6 D2 D3 D5 1 0.42208 0.42155 0.41292 0.39841 0.39788 D1 D8 D12 D7 D11 1 0.38926 0.03200 -0.03164 0.02929 -0.02925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.57715021D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33273 2.25382 -1.58655 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00707517 RMS(Int)= 0.00008669 Iteration 2 RMS(Cart)= 0.00008973 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84933 -0.00000 -0.00002 0.00001 -0.00001 2.84932 R2 2.06149 0.00012 0.00005 0.00010 0.00015 2.06163 R3 2.06678 -0.00013 0.00016 -0.00011 0.00006 2.06684 R4 2.06749 -0.00000 -0.00020 -0.00000 -0.00021 2.06728 R5 2.64481 -0.00019 -0.00013 -0.00014 -0.00026 2.64454 R6 2.63417 0.00015 0.00013 0.00013 0.00026 2.63443 R7 2.61714 0.00024 0.00012 0.00015 0.00027 2.61741 R8 2.05089 -0.00005 -0.00002 -0.00004 -0.00005 2.05084 R9 2.64739 -0.00026 -0.00010 -0.00015 -0.00025 2.64714 R10 2.04700 -0.00001 -0.00000 -0.00000 -0.00000 2.04699 R11 2.64360 0.00007 0.00014 0.00010 0.00023 2.64383 R12 2.65428 -0.00003 -0.00000 -0.00005 -0.00006 2.65422 R13 2.62848 -0.00020 -0.00012 -0.00014 -0.00027 2.62821 R14 2.04748 -0.00001 0.00000 -0.00001 -0.00000 2.04747 R15 2.05021 0.00003 0.00001 0.00003 0.00004 2.05025 R16 2.41272 -0.00008 0.00001 -0.00003 -0.00002 2.41270 R17 2.76782 0.00010 -0.00000 0.00008 0.00008 2.76790 R18 2.06595 0.00001 -0.00000 0.00001 0.00000 2.06596 R19 2.64054 -0.00011 0.00001 -0.00006 -0.00005 2.64049 R20 2.65630 -0.00004 0.00000 -0.00002 -0.00002 2.65628 R21 2.65689 0.00008 -0.00001 0.00005 0.00004 2.65693 R22 2.57425 0.00001 0.00000 0.00000 0.00000 2.57426 R23 2.61533 -0.00006 0.00000 -0.00003 -0.00003 2.61530 R24 2.59536 -0.00007 0.00001 -0.00002 -0.00001 2.59535 R25 2.64652 0.00005 -0.00001 0.00003 0.00002 2.64654 R26 2.04347 0.00000 0.00000 -0.00000 0.00000 2.04347 R27 2.60597 -0.00000 0.00000 -0.00001 -0.00001 2.60597 R28 2.04616 -0.00001 0.00000 -0.00001 -0.00000 2.04615 R29 2.04394 -0.00001 0.00000 -0.00001 -0.00000 2.04393 R30 2.68737 -0.00004 0.00001 -0.00002 -0.00000 2.68737 R31 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 R32 2.06642 -0.00001 -0.00000 -0.00001 -0.00001 2.06641 R33 2.05540 -0.00001 0.00000 -0.00000 -0.00000 2.05540 R34 1.82917 -0.00002 0.00000 -0.00001 -0.00000 1.82917 A1 1.94281 0.00010 0.00009 0.00013 0.00022 1.94303 A2 1.94263 -0.00005 -0.00018 0.00005 -0.00013 1.94250 A3 1.94418 -0.00007 0.00008 -0.00019 -0.00011 1.94408 A4 1.88167 -0.00001 -0.00043 0.00003 -0.00040 1.88127 A5 1.88042 -0.00007 0.00032 -0.00022 0.00010 1.88052 A6 1.86878 0.00008 0.00011 0.00021 0.00032 1.86910 A7 2.10755 0.00025 0.00023 0.00031 0.00053 2.10808 A8 2.12148 -0.00026 -0.00019 -0.00033 -0.00053 2.12094 A9 2.05403 0.00001 0.00000 0.00001 0.00001 2.05404 A10 2.11795 -0.00002 0.00001 -0.00000 0.00001 2.11796 A11 2.08435 -0.00001 -0.00001 -0.00002 -0.00004 2.08431 A12 2.08082 0.00003 0.00000 0.00002 0.00003 2.08085 A13 2.10636 -0.00002 0.00001 -0.00002 -0.00001 2.10634 A14 2.10861 0.00001 -0.00002 -0.00000 -0.00002 2.10858 A15 2.06816 0.00001 0.00002 0.00002 0.00004 2.06819 A16 2.06458 0.00004 -0.00003 0.00002 -0.00001 2.06457 A17 2.05918 0.00003 0.00001 0.00005 0.00006 2.05924 A18 2.15846 -0.00007 0.00000 -0.00006 -0.00005 2.15841 A19 2.10230 0.00002 0.00002 0.00002 0.00003 2.10233 A20 2.09049 0.00001 -0.00003 -0.00000 -0.00003 2.09046 A21 2.08987 -0.00003 0.00001 -0.00001 -0.00001 2.08986 A22 2.12049 -0.00002 -0.00001 -0.00002 -0.00003 2.12045 A23 2.08377 0.00002 0.00002 0.00002 0.00003 2.08380 A24 2.07888 0.00000 -0.00001 0.00001 0.00000 2.07888 A25 2.09492 0.00008 -0.00001 0.00008 0.00007 2.09500 A26 2.13059 -0.00001 -0.00000 -0.00002 -0.00002 2.13057 A27 2.12510 0.00003 0.00001 0.00005 0.00006 2.12516 A28 2.02739 -0.00002 -0.00001 -0.00003 -0.00004 2.02735 A29 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A30 2.12423 -0.00004 0.00001 -0.00004 -0.00003 2.12420 A31 2.06902 0.00003 -0.00001 0.00003 0.00003 2.06905 A32 2.10088 0.00000 0.00000 -0.00001 -0.00001 2.10088 A33 2.09977 0.00001 -0.00000 0.00002 0.00002 2.09978 A34 2.08254 -0.00001 0.00000 -0.00001 -0.00001 2.08253 A35 2.09971 -0.00002 0.00001 -0.00001 -0.00001 2.09970 A36 1.98436 -0.00000 0.00001 -0.00002 -0.00001 1.98436 A37 2.19911 0.00002 -0.00002 0.00003 0.00002 2.19913 A38 2.08424 -0.00000 -0.00000 0.00001 0.00000 2.08425 A39 2.10622 0.00002 -0.00001 0.00003 0.00002 2.10624 A40 2.09273 -0.00002 0.00001 -0.00004 -0.00003 2.09270 A41 2.10292 -0.00001 0.00000 -0.00000 -0.00000 2.10292 A42 2.08178 -0.00001 0.00000 -0.00002 -0.00002 2.08176 A43 2.09849 0.00002 -0.00000 0.00002 0.00002 2.09851 A44 2.10960 -0.00001 0.00000 -0.00002 -0.00001 2.10958 A45 2.05733 0.00001 -0.00001 0.00002 0.00001 2.05734 A46 2.11626 -0.00001 0.00000 -0.00000 -0.00000 2.11626 A47 2.06375 -0.00001 -0.00002 0.00002 0.00000 2.06375 A48 1.93766 0.00001 -0.00001 0.00000 -0.00001 1.93766 A49 1.93754 0.00001 0.00001 0.00001 0.00001 1.93756 A50 1.85092 0.00000 -0.00000 0.00001 0.00001 1.85093 A51 1.91381 -0.00001 0.00000 -0.00001 -0.00001 1.91381 A52 1.91138 -0.00001 -0.00000 0.00000 0.00000 1.91138 A53 1.91144 -0.00000 0.00000 -0.00001 -0.00001 1.91143 A54 1.87943 0.00000 -0.00002 0.00001 -0.00001 1.87942 D1 -3.07176 -0.00005 -0.02649 -0.00051 -0.02700 -3.09875 D2 0.08742 -0.00001 -0.02788 0.00015 -0.02773 0.05968 D3 -0.97205 -0.00002 -0.02709 -0.00035 -0.02744 -0.99949 D4 2.18713 0.00001 -0.02849 0.00031 -0.02818 2.15895 D5 1.11225 0.00001 -0.02701 -0.00018 -0.02720 1.08505 D6 -2.01177 0.00005 -0.02841 0.00048 -0.02793 -2.03970 D7 -3.12392 0.00005 -0.00170 0.00082 -0.00088 -3.12480 D8 0.00573 0.00005 -0.00185 0.00091 -0.00094 0.00479 D9 0.00075 0.00001 -0.00036 0.00018 -0.00017 0.00058 D10 3.13041 0.00002 -0.00051 0.00027 -0.00024 3.13017 D11 3.13967 -0.00005 0.00172 -0.00079 0.00093 3.14060 D12 0.00837 -0.00006 0.00190 -0.00092 0.00097 0.00934 D13 0.01514 -0.00001 0.00036 -0.00016 0.00021 0.01535 D14 -3.11616 -0.00002 0.00054 -0.00029 0.00025 -3.11591 D15 -0.02912 -0.00001 0.00011 -0.00008 0.00002 -0.02910 D16 3.12516 -0.00000 -0.00015 0.00001 -0.00014 3.12501 D17 3.12439 -0.00001 0.00026 -0.00017 0.00009 3.12448 D18 -0.00452 -0.00000 -0.00000 -0.00008 -0.00008 -0.00460 D19 0.04077 0.00000 0.00014 -0.00005 0.00009 0.04086 D20 3.13698 0.00001 -0.00011 0.00013 0.00002 3.13700 D21 -3.11322 -0.00001 0.00040 -0.00014 0.00026 -3.11296 D22 -0.01701 0.00001 0.00015 0.00004 0.00019 -0.01682 D23 -0.02503 -0.00000 -0.00014 0.00008 -0.00006 -0.02509 D24 3.08149 0.00001 -0.00042 0.00015 -0.00027 3.08121 D25 -3.11847 -0.00002 0.00013 -0.00012 0.00001 -3.11846 D26 -0.01195 -0.00001 -0.00016 -0.00004 -0.00020 -0.01215 D27 2.51263 -0.00001 0.00051 -0.00003 0.00047 2.51311 D28 -0.67697 0.00001 0.00024 0.00016 0.00040 -0.67658 D29 -0.00282 0.00001 -0.00012 0.00003 -0.00009 -0.00291 D30 3.12852 0.00001 -0.00030 0.00016 -0.00014 3.12838 D31 -3.10934 -0.00000 0.00017 -0.00005 0.00012 -3.10922 D32 0.02199 0.00000 -0.00001 0.00008 0.00007 0.02206 D33 3.09197 -0.00001 0.00013 -0.00006 0.00007 3.09204 D34 -0.06511 -0.00003 0.00011 -0.00015 -0.00004 -0.06514 D35 3.11471 0.00002 0.00047 0.00000 0.00047 3.11519 D36 -0.02836 0.00002 0.00052 0.00000 0.00052 -0.02784 D37 -0.01221 0.00003 0.00048 0.00009 0.00058 -0.01163 D38 3.12790 0.00004 0.00053 0.00009 0.00062 3.12853 D39 3.14045 0.00000 0.00005 0.00003 0.00008 3.14053 D40 -0.00053 0.00000 0.00008 0.00000 0.00008 -0.00045 D41 0.00029 0.00000 0.00000 0.00003 0.00003 0.00032 D42 -3.14069 0.00000 0.00003 0.00000 0.00004 -3.14065 D43 3.14132 -0.00000 -0.00005 0.00002 -0.00004 3.14128 D44 0.00054 0.00000 -0.00005 0.00002 -0.00003 0.00051 D45 -0.00174 0.00000 -0.00000 0.00001 0.00001 -0.00173 D46 3.14067 0.00000 0.00000 0.00002 0.00002 3.14069 D47 0.00108 -0.00000 0.00000 -0.00006 -0.00006 0.00102 D48 -3.14074 -0.00001 0.00001 -0.00008 -0.00007 -3.14081 D49 -3.14112 -0.00000 -0.00003 -0.00003 -0.00006 -3.14118 D50 0.00024 -0.00001 -0.00002 -0.00006 -0.00007 0.00017 D51 -3.14043 0.00000 0.00017 -0.00007 0.00011 -3.14033 D52 0.00177 0.00000 0.00020 -0.00009 0.00011 0.00188 D53 -0.00102 0.00000 0.00000 0.00004 0.00004 -0.00098 D54 3.14080 0.00001 0.00000 0.00010 0.00010 3.14090 D55 3.14084 0.00001 -0.00001 0.00007 0.00005 3.14089 D56 -0.00053 0.00001 -0.00001 0.00012 0.00011 -0.00042 D57 -3.13700 -0.00001 0.00038 -0.00033 0.00005 -3.13695 D58 0.00435 -0.00001 0.00039 -0.00036 0.00004 0.00439 D59 -0.00042 0.00000 -0.00000 0.00001 0.00000 -0.00042 D60 -3.14088 0.00000 -0.00001 0.00001 -0.00001 -3.14089 D61 3.14095 -0.00000 -0.00001 -0.00005 -0.00006 3.14089 D62 0.00049 -0.00001 -0.00002 -0.00005 -0.00007 0.00042 D63 0.00182 -0.00000 0.00001 -0.00003 -0.00003 0.00179 D64 -3.14061 -0.00000 0.00000 -0.00004 -0.00004 -3.14065 D65 -3.14091 -0.00000 0.00002 -0.00003 -0.00002 -3.14093 D66 -0.00016 -0.00000 0.00001 -0.00004 -0.00003 -0.00019 D67 -1.06876 -0.00000 -0.00043 0.00016 -0.00027 -1.06902 D68 1.06487 -0.00000 -0.00043 0.00016 -0.00027 1.06460 D69 3.13965 0.00000 -0.00043 0.00015 -0.00027 3.13938 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.048936 0.001800 NO RMS Displacement 0.007075 0.001200 NO Predicted change in Energy=-7.678223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787382 -0.272345 -0.316349 2 6 0 0.392698 -0.152076 1.133893 3 6 0 1.149047 -0.770728 2.135700 4 6 0 0.786200 -0.684355 3.469606 5 6 0 -0.336019 0.058363 3.858517 6 6 0 -1.106293 0.667058 2.861758 7 6 0 -0.742132 0.557475 1.523971 8 1 0 -1.362095 1.027761 0.767943 9 1 0 -2.010521 1.199919 3.130736 10 7 0 -0.655506 0.102906 5.225525 11 6 0 -1.130672 1.172249 5.736219 12 6 0 -1.536088 1.249539 7.141581 13 6 0 -2.020692 2.454037 7.658065 14 6 0 -2.414739 2.542682 9.004788 15 6 0 -2.325254 1.437352 9.832783 16 6 0 -1.839780 0.229114 9.317176 17 6 0 -1.453632 0.136850 7.996543 18 1 0 -1.077799 -0.790215 7.585247 19 1 0 -1.771358 -0.634391 9.966856 20 1 0 -2.626025 1.498897 10.869645 21 8 0 -2.869326 3.787291 9.366075 22 6 0 -3.288115 3.986721 10.710396 23 1 0 -4.129589 3.334515 10.959925 24 1 0 -2.465149 3.808443 11.408024 25 1 0 -3.601901 5.026041 10.776580 26 8 0 -2.116784 3.554617 6.861083 27 1 0 -2.468891 4.277766 7.399612 28 1 0 -1.244636 2.088388 5.150632 29 1 0 1.369485 -1.179390 4.236476 30 1 0 2.032105 -1.339400 1.862557 31 1 0 0.118597 0.302546 -0.958566 32 1 0 1.805185 0.091905 -0.482574 33 1 0 0.759440 -1.313028 -0.652418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507794 0.000000 3 C 2.528187 1.399432 0.000000 4 C 3.808309 2.427699 1.385072 0.000000 5 C 4.336001 2.828231 2.420932 1.400805 0.000000 6 C 3.816916 2.429706 2.771452 2.403606 1.399057 7 C 2.532744 1.394081 2.390584 2.768291 2.421600 8 H 2.736095 2.145981 3.378040 3.852986 3.397678 9 H 4.677417 3.404517 3.854403 3.389243 2.153317 10 N 5.738912 4.231454 3.683296 2.404485 1.404553 11 C 6.511479 5.025525 4.683590 3.501272 2.323355 12 C 7.958352 6.463518 6.029119 4.755667 3.692909 13 C 8.883114 7.428398 7.137428 5.938967 4.797285 14 C 10.249954 8.780342 8.418054 7.162263 6.080874 15 C 10.752509 9.251175 8.728773 7.394106 6.445970 16 C 9.997912 8.490900 7.842599 6.474895 5.664575 17 C 8.619383 7.112551 6.476660 5.117068 4.287013 18 H 8.135251 6.647522 5.887002 4.519314 3.893435 19 H 10.602949 9.106975 8.359088 6.982682 6.312837 20 H 11.828571 10.325854 9.781828 8.436257 7.514997 21 O 11.117621 9.691658 9.444638 8.253898 7.117285 22 C 12.503537 11.062886 10.763231 9.531423 8.431792 23 H 12.819532 11.364783 11.071764 9.819428 8.692200 24 H 12.833266 11.375885 10.954780 9.683747 8.694328 25 H 13.053420 11.651229 11.438481 10.259430 9.121590 26 O 8.636860 7.268960 7.190516 6.156161 4.940681 27 H 9.531153 8.189714 8.141593 7.117808 5.906933 28 H 6.292062 4.882083 4.795214 3.825996 2.572187 29 H 4.678653 3.411086 2.151478 1.083222 2.140940 30 H 2.726825 2.151359 1.085258 2.136345 3.397882 31 H 1.090970 2.158749 3.433398 4.585671 4.844646 32 H 1.093724 2.160466 2.833728 4.154593 4.840553 33 H 1.093958 2.161763 2.866964 4.169776 4.840380 6 7 8 9 10 6 C 0.000000 7 C 1.390790 0.000000 8 H 2.140001 1.084944 0.000000 9 H 1.083476 2.145517 2.456194 0.000000 10 N 2.471613 3.730368 4.607024 2.725371 0.000000 11 C 2.918619 4.274570 4.975761 2.750171 1.276748 12 C 4.340610 5.715494 6.379869 4.039112 2.400305 13 C 5.199421 6.546662 7.066951 4.697831 3.648123 14 C 6.554908 7.918415 8.440892 6.039113 4.830138 15 C 7.118597 8.503930 9.125063 6.713633 5.078940 16 C 6.511699 7.876973 8.599733 6.264475 4.261460 17 C 5.173760 6.525133 7.283871 5.011619 2.883869 18 H 4.943259 6.218361 7.061267 4.967219 2.558179 19 H 7.253861 8.588490 9.356829 7.081979 4.926352 20 H 8.193155 9.580029 10.191363 7.769101 6.139040 21 O 7.426324 8.743871 9.155033 6.805254 5.968236 22 C 8.796683 10.130754 10.550705 8.176170 7.217926 23 H 9.046323 10.403079 10.810025 8.387082 7.442841 24 H 9.206164 10.546662 11.052613 8.690487 7.431628 25 H 9.374071 10.665699 11.007988 8.696587 7.983277 26 O 5.035245 6.273540 6.639346 4.412639 4.089584 27 H 5.957013 7.165572 7.467701 5.282664 5.044251 28 H 2.697825 3.968485 4.510731 2.335794 2.072395 29 H 3.380635 3.851403 4.935967 4.278810 2.592892 30 H 3.856658 3.377745 4.280447 4.939559 4.540160 31 H 4.028411 2.639855 2.387304 4.696895 6.235549 32 H 4.471248 3.275943 3.531471 5.370599 6.215909 33 H 4.444225 3.238853 3.463760 5.319760 6.209441 11 12 13 14 15 11 C 0.000000 12 C 1.464711 0.000000 13 C 2.475603 1.397288 0.000000 14 C 3.769676 2.432239 1.405985 0.000000 15 C 4.275412 2.810805 2.419878 1.383958 0.000000 16 C 3.770357 2.422128 2.781306 2.404321 1.400491 17 C 2.507074 1.405644 2.409457 2.779984 2.413049 18 H 2.696843 2.137162 3.379278 3.861438 3.401414 19 H 4.644644 3.403927 3.864075 3.381317 2.148696 20 H 5.356756 3.892120 3.404845 2.147515 1.081357 21 O 4.799710 3.628510 2.327025 1.373400 2.456836 22 C 6.108867 4.826821 3.643104 2.399403 2.862969 23 H 6.399688 5.064891 4.015591 2.718505 2.850491 24 H 6.395289 5.060995 4.011751 2.716658 2.850092 25 H 6.809106 5.634072 4.340571 3.273480 3.924190 26 O 2.813079 2.393590 1.362237 2.389197 3.654761 27 H 3.768546 3.179129 1.895697 2.364326 3.742847 28 H 1.093257 2.180021 2.650129 4.053399 4.849137 29 H 3.745693 4.773016 6.033437 7.135192 7.198409 30 H 5.596141 6.877696 8.025163 9.265875 9.498496 31 H 6.865654 8.321488 9.135196 10.521617 11.122653 32 H 6.961307 8.404283 9.299840 10.668838 11.192737 33 H 7.110824 8.519544 9.538556 10.872145 11.270288 16 17 18 19 20 16 C 0.000000 17 C 1.379019 0.000000 18 H 2.149238 1.081602 0.000000 19 H 1.082778 2.139601 2.485431 0.000000 20 H 2.154226 3.388862 4.292354 2.469089 0.000000 21 O 3.704453 4.147954 5.228238 4.595404 2.748939 22 C 4.261261 5.054882 6.121370 4.920171 2.579340 23 H 4.193491 5.115412 6.141275 4.722251 2.374521 24 H 4.192174 5.112921 6.138893 4.721979 2.376917 25 H 5.314643 6.020619 7.098205 6.003918 3.660839 26 O 4.143440 3.661991 4.525646 5.226178 4.533639 27 H 4.523761 4.305144 5.258709 5.586285 4.448363 28 H 4.601215 3.457079 3.773796 5.557605 5.912939 29 H 6.172258 4.882682 4.165924 6.557375 8.193671 30 H 8.545354 7.208014 6.536229 8.980146 10.530039 31 H 10.460951 9.093588 8.696104 11.127202 12.201261 32 H 10.456563 9.083906 8.612751 11.068413 12.267360 33 H 10.417627 9.044577 8.456235 10.937754 12.333946 21 22 23 24 25 21 O 0.000000 22 C 1.422095 0.000000 23 H 2.081736 1.093488 0.000000 24 H 2.081672 1.093499 1.787669 0.000000 25 H 2.015116 1.087670 1.781385 1.781424 0.000000 26 O 2.625917 4.046720 4.571688 4.567325 4.438668 27 H 2.065888 3.423029 4.040231 4.035795 3.639717 28 H 4.826578 6.220165 6.604822 6.603271 6.770361 29 H 8.303506 9.502293 9.788764 9.540125 10.295387 30 H 10.325200 11.617080 11.940438 11.740592 12.317494 31 H 11.299086 12.702107 13.011162 13.111049 13.185870 32 H 11.510988 12.899376 13.291609 13.169462 13.429476 33 H 11.813188 13.175113 13.429400 13.493765 13.777775 26 27 28 29 30 26 O 0.000000 27 H 0.967954 0.000000 28 H 2.415805 3.368989 0.000000 29 H 6.438436 7.383705 4.283419 0.000000 30 H 8.133262 9.081326 5.770459 2.469850 0.000000 31 H 8.758985 9.610235 6.509219 5.545206 3.783680 32 H 9.016736 9.895353 6.709722 4.906675 2.756767 33 H 9.403156 10.320576 7.018643 4.928621 2.818771 31 32 33 31 H 0.000000 32 H 1.765083 0.000000 33 H 1.764790 1.759621 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.538271 -0.732013 -0.064615 2 6 0 5.082563 -0.341494 -0.021596 3 6 0 4.640562 0.842495 -0.622609 4 6 0 3.309526 1.222404 -0.573220 5 6 0 2.356871 0.409341 0.054182 6 6 0 2.793054 -0.768305 0.670830 7 6 0 4.135470 -1.129676 0.630513 8 1 0 4.451841 -2.041211 1.126614 9 1 0 2.086071 -1.386347 1.211309 10 7 0 1.024158 0.852243 0.076100 11 6 0 0.069446 0.011318 -0.030945 12 6 0 -1.336025 0.416152 0.047401 13 6 0 -2.342671 -0.540389 -0.107865 14 6 0 -3.696029 -0.166576 -0.033830 15 6 0 -4.044502 1.153530 0.192501 16 6 0 -3.037140 2.113895 0.348371 17 6 0 -1.708363 1.751791 0.278203 18 1 0 -0.920416 2.483050 0.397632 19 1 0 -3.312376 3.145931 0.526003 20 1 0 -5.083449 1.447849 0.249926 21 8 0 -4.568024 -1.213809 -0.204581 22 6 0 -5.963169 -0.943021 -0.153594 23 1 0 -6.249130 -0.540198 0.821946 24 1 0 -6.255696 -0.242655 -0.940775 25 1 0 -6.460686 -1.897051 -0.312746 26 8 0 -2.022361 -1.845341 -0.331900 27 1 0 -2.849575 -2.341653 -0.411446 28 1 0 0.255853 -1.052416 -0.201039 29 1 0 2.979532 2.148346 -1.028306 30 1 0 5.355896 1.482781 -1.128688 31 1 0 6.703788 -1.699479 0.411650 32 1 0 6.901074 -0.799980 -1.094172 33 1 0 7.164059 0.003826 0.448877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4477678 0.1477656 0.1365226 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7074177472 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000005 0.000001 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046717069 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0041 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 0.000054697 0.000032306 -0.000009230 2 6 0.000329131 -0.000126112 0.000142842 3 6 -0.000038027 0.000026466 -0.000217235 4 6 -0.000195817 0.000100223 0.000212269 5 6 0.000175518 -0.000175187 -0.000065955 6 6 -0.000009377 -0.000015685 -0.000064356 7 6 -0.000141280 0.000048011 0.000081868 8 1 0.000013496 0.000036093 -0.000006653 9 1 0.000006037 -0.000004891 -0.000017005 10 7 -0.000043578 0.000125855 -0.000005718 11 6 0.000035523 -0.000109780 -0.000112960 12 6 -0.000076457 0.000084733 0.000162349 13 6 0.000035712 -0.000110267 -0.000122520 14 6 -0.000054540 0.000027941 0.000127783 15 6 -0.000001016 0.000102130 -0.000020788 16 6 0.000022483 -0.000060840 -0.000015254 17 6 0.000025668 0.000016112 -0.000049140 18 1 -0.000000336 0.000005816 0.000012827 19 1 -0.000004257 0.000012783 0.000001255 20 1 -0.000009021 -0.000018126 -0.000001301 21 8 0.000027559 -0.000043322 0.000017162 22 6 0.000023516 -0.000004008 -0.000047448 23 1 -0.000001170 0.000002612 0.000006614 24 1 -0.000011016 -0.000001702 0.000000916 25 1 -0.000000977 -0.000010284 0.000000617 26 8 -0.000018990 0.000024525 0.000015085 27 1 0.000009423 -0.000015176 -0.000014172 28 1 0.000037797 0.000030115 0.000024824 29 1 -0.000006837 -0.000004348 -0.000008194 30 1 -0.000007846 0.000038228 0.000003139 31 1 -0.000041307 -0.000010348 -0.000062179 32 1 -0.000077842 -0.000004055 0.000030865 33 1 -0.000056868 0.000000183 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329131 RMS 0.000076025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182560 RMS 0.000037559 Search for a local minimum. Step number 35 out of a maximum of 167 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 32 33 34 35 DE= -7.53D-07 DEPred=-7.68D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 6.76D-02 DXMaxT set to 7.86D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00271 0.00755 0.01029 0.01397 Eigenvalues --- 0.02073 0.02199 0.02487 0.02641 0.02683 Eigenvalues --- 0.02751 0.02775 0.02821 0.02832 0.02839 Eigenvalues --- 0.02847 0.02853 0.02867 0.02870 0.02880 Eigenvalues --- 0.02889 0.02902 0.02964 0.03050 0.03379 Eigenvalues --- 0.04773 0.06917 0.07100 0.10225 0.10636 Eigenvalues --- 0.14925 0.15736 0.15900 0.15967 0.15987 Eigenvalues --- 0.15999 0.16005 0.16012 0.16043 0.16087 Eigenvalues --- 0.16142 0.16237 0.16578 0.16647 0.16836 Eigenvalues --- 0.19568 0.21752 0.22070 0.22103 0.23154 Eigenvalues --- 0.23179 0.24355 0.24779 0.24981 0.25228 Eigenvalues --- 0.25488 0.26678 0.27101 0.31186 0.31352 Eigenvalues --- 0.31895 0.32083 0.32237 0.32348 0.32505 Eigenvalues --- 0.32686 0.32981 0.33202 0.33232 0.33253 Eigenvalues --- 0.33302 0.33395 0.33540 0.34236 0.37646 Eigenvalues --- 0.41738 0.45614 0.49889 0.50380 0.50609 Eigenvalues --- 0.51088 0.52234 0.52759 0.53311 0.53631 Eigenvalues --- 0.55249 0.55953 0.56616 0.56741 0.57151 Eigenvalues --- 0.57555 0.62256 0.81835 Eigenvalue 1 is 1.25D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42522 0.42429 0.41390 0.39565 0.39472 D1 D8 D12 D7 D11 1 0.38433 0.04028 -0.03965 0.03675 -0.03641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.43886618D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50244 1.49756 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05216577 RMS(Int)= 0.03094113 Iteration 2 RMS(Cart)= 0.04162038 RMS(Int)= 0.00299086 Iteration 3 RMS(Cart)= 0.00309416 RMS(Int)= 0.00001843 Iteration 4 RMS(Cart)= 0.00001254 RMS(Int)= 0.00001580 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84932 0.00001 0.00008 0.00003 0.00011 2.84942 R2 2.06163 0.00006 -0.00044 0.00074 0.00029 2.06193 R3 2.06684 -0.00008 -0.00213 -0.00081 -0.00293 2.06391 R4 2.06728 0.00000 0.00267 -0.00001 0.00265 2.06993 R5 2.64454 -0.00014 0.00131 -0.00119 0.00013 2.64468 R6 2.63443 0.00010 -0.00128 0.00111 -0.00016 2.63427 R7 2.61741 0.00015 -0.00137 0.00132 -0.00006 2.61735 R8 2.05084 -0.00003 0.00025 -0.00030 -0.00005 2.05079 R9 2.64714 -0.00018 0.00136 -0.00127 0.00008 2.64722 R10 2.04699 -0.00001 0.00007 -0.00003 0.00004 2.04703 R11 2.64383 0.00000 -0.00082 0.00077 -0.00006 2.64378 R12 2.65422 -0.00002 -0.00022 -0.00012 -0.00035 2.65387 R13 2.62821 -0.00011 0.00099 -0.00109 -0.00010 2.62811 R14 2.04747 -0.00001 0.00006 -0.00003 0.00002 2.04750 R15 2.05025 0.00001 -0.00007 0.00020 0.00013 2.05038 R16 2.41270 -0.00007 0.00025 -0.00025 0.00000 2.41271 R17 2.76790 0.00008 -0.00009 0.00026 0.00017 2.76807 R18 2.06596 0.00001 -0.00009 0.00007 -0.00002 2.06594 R19 2.64049 -0.00010 0.00032 -0.00034 -0.00002 2.64047 R20 2.65628 -0.00003 -0.00011 0.00001 -0.00010 2.65618 R21 2.65693 0.00007 -0.00033 0.00034 0.00001 2.65693 R22 2.57426 0.00001 -0.00014 0.00005 -0.00008 2.57417 R23 2.61530 -0.00006 0.00013 -0.00016 -0.00002 2.61528 R24 2.59535 -0.00007 0.00042 -0.00037 0.00005 2.59540 R25 2.64654 0.00004 -0.00026 0.00024 -0.00002 2.64653 R26 2.04347 0.00000 -0.00000 0.00000 0.00000 2.04347 R27 2.60597 -0.00000 0.00009 -0.00005 0.00004 2.60601 R28 2.04615 -0.00001 0.00004 -0.00004 -0.00001 2.04615 R29 2.04393 -0.00001 0.00005 -0.00004 0.00000 2.04394 R30 2.68737 -0.00004 0.00033 -0.00028 0.00006 2.68743 R31 2.06639 0.00000 -0.00003 0.00003 -0.00001 2.06639 R32 2.06641 -0.00001 -0.00004 0.00001 -0.00003 2.06639 R33 2.05540 -0.00001 0.00002 -0.00003 -0.00001 2.05539 R34 1.82917 -0.00002 0.00006 -0.00007 -0.00000 1.82916 A1 1.94303 0.00005 -0.00108 0.00104 -0.00005 1.94298 A2 1.94250 -0.00002 0.00263 0.00036 0.00298 1.94549 A3 1.94408 -0.00003 -0.00137 -0.00160 -0.00298 1.94110 A4 1.88127 0.00000 0.00526 0.00022 0.00546 1.88673 A5 1.88052 -0.00004 -0.00418 -0.00168 -0.00587 1.87464 A6 1.86910 0.00004 -0.00125 0.00168 0.00043 1.86953 A7 2.10808 0.00013 -0.00232 0.00256 0.00011 2.10819 A8 2.12094 -0.00014 0.00214 -0.00276 -0.00074 2.12020 A9 2.05404 0.00000 -0.00002 0.00014 0.00005 2.05409 A10 2.11796 -0.00002 0.00000 -0.00001 0.00001 2.11797 A11 2.08431 0.00000 0.00004 -0.00021 -0.00018 2.08413 A12 2.08085 0.00002 -0.00002 0.00023 0.00019 2.08104 A13 2.10634 -0.00001 0.00007 -0.00018 -0.00011 2.10624 A14 2.10858 0.00000 0.00024 -0.00007 0.00016 2.10875 A15 2.06819 0.00001 -0.00035 0.00024 -0.00012 2.06807 A16 2.06457 0.00004 -0.00011 0.00020 0.00008 2.06465 A17 2.05924 0.00002 -0.00047 0.00049 0.00002 2.05926 A18 2.15841 -0.00006 0.00073 -0.00064 0.00009 2.15850 A19 2.10233 0.00000 -0.00003 0.00010 0.00007 2.10240 A20 2.09046 0.00001 0.00003 0.00005 0.00008 2.09053 A21 2.08986 -0.00002 0.00012 -0.00013 -0.00001 2.08984 A22 2.12045 -0.00001 0.00018 -0.00021 -0.00001 2.12044 A23 2.08380 0.00000 -0.00019 0.00024 0.00004 2.08384 A24 2.07888 0.00001 0.00003 -0.00002 -0.00000 2.07888 A25 2.09500 0.00007 -0.00000 0.00053 0.00053 2.09552 A26 2.13057 -0.00001 -0.00001 -0.00005 -0.00005 2.13052 A27 2.12516 0.00003 -0.00023 0.00028 0.00005 2.12521 A28 2.02735 -0.00002 0.00024 -0.00024 0.00000 2.02736 A29 2.08994 0.00000 -0.00010 0.00009 -0.00000 2.08994 A30 2.12420 -0.00003 0.00013 -0.00020 -0.00007 2.12412 A31 2.06905 0.00003 -0.00003 0.00011 0.00008 2.06912 A32 2.10088 0.00000 -0.00010 0.00004 -0.00005 2.10082 A33 2.09978 0.00001 -0.00007 0.00008 0.00001 2.09979 A34 2.08253 -0.00001 0.00017 -0.00012 0.00005 2.08257 A35 2.09970 -0.00001 0.00013 -0.00012 0.00001 2.09971 A36 1.98436 -0.00000 -0.00008 0.00004 -0.00004 1.98432 A37 2.19913 0.00002 -0.00005 0.00008 0.00003 2.19916 A38 2.08425 -0.00000 -0.00002 0.00004 0.00002 2.08426 A39 2.10624 0.00002 -0.00011 0.00014 0.00004 2.10628 A40 2.09270 -0.00001 0.00013 -0.00018 -0.00005 2.09265 A41 2.10292 -0.00001 -0.00000 -0.00001 -0.00002 2.10290 A42 2.08176 -0.00001 0.00013 -0.00013 -0.00000 2.08176 A43 2.09851 0.00001 -0.00012 0.00014 0.00002 2.09853 A44 2.10958 -0.00001 0.00003 -0.00006 -0.00003 2.10956 A45 2.05734 0.00001 -0.00003 0.00009 0.00006 2.05741 A46 2.11626 -0.00001 -0.00000 -0.00003 -0.00004 2.11622 A47 2.06375 -0.00001 -0.00004 0.00001 -0.00003 2.06372 A48 1.93766 0.00001 -0.00016 0.00011 -0.00005 1.93761 A49 1.93756 0.00001 -0.00004 0.00008 0.00005 1.93760 A50 1.85093 0.00000 -0.00016 0.00012 -0.00004 1.85089 A51 1.91381 -0.00001 0.00024 -0.00020 0.00004 1.91384 A52 1.91138 -0.00001 0.00019 -0.00012 0.00008 1.91146 A53 1.91143 -0.00000 -0.00009 0.00001 -0.00007 1.91136 A54 1.87942 0.00000 -0.00004 0.00004 0.00000 1.87942 D1 -3.09875 -0.00003 0.33554 -0.00004 0.33550 -2.76325 D2 0.05968 -0.00001 0.35494 0.00487 0.35981 0.41949 D3 -0.99949 -0.00001 0.34326 0.00119 0.34446 -0.65503 D4 2.15895 0.00001 0.36267 0.00610 0.36877 2.52771 D5 1.08505 0.00001 0.34253 0.00248 0.34501 1.43006 D6 -2.03970 0.00003 0.36193 0.00739 0.36931 -1.67039 D7 -3.12480 0.00003 0.02379 0.00631 0.03010 -3.09470 D8 0.00479 0.00003 0.02599 0.00701 0.03300 0.03778 D9 0.00058 0.00001 0.00512 0.00156 0.00668 0.00726 D10 3.13017 0.00001 0.00733 0.00225 0.00958 3.13974 D11 3.14060 -0.00003 -0.02389 -0.00610 -0.02999 3.11061 D12 0.00934 -0.00004 -0.02574 -0.00722 -0.03296 -0.02362 D13 0.01535 -0.00001 -0.00505 -0.00137 -0.00641 0.00894 D14 -3.11591 -0.00001 -0.00690 -0.00248 -0.00938 -3.12529 D15 -0.02910 -0.00000 -0.00176 -0.00050 -0.00227 -0.03136 D16 3.12501 -0.00000 0.00253 0.00012 0.00265 3.12766 D17 3.12448 -0.00000 -0.00396 -0.00119 -0.00515 3.11933 D18 -0.00460 -0.00000 0.00033 -0.00057 -0.00024 -0.00483 D19 0.04086 0.00000 -0.00180 -0.00078 -0.00258 0.03828 D20 3.13700 0.00001 0.00176 0.00047 0.00223 3.13923 D21 -3.11296 -0.00000 -0.00599 -0.00139 -0.00738 -3.12035 D22 -0.01682 0.00001 -0.00243 -0.00014 -0.00257 -0.01940 D23 -0.02509 -0.00000 0.00187 0.00097 0.00285 -0.02225 D24 3.08121 0.00000 0.00564 0.00179 0.00742 3.08863 D25 -3.11846 -0.00001 -0.00187 -0.00039 -0.00225 -3.12071 D26 -0.01215 -0.00001 0.00189 0.00043 0.00232 -0.00983 D27 2.51311 -0.00001 -0.00227 -0.00085 -0.00312 2.50999 D28 -0.67658 0.00000 0.00147 0.00050 0.00197 -0.67460 D29 -0.00291 0.00000 0.00162 0.00010 0.00173 -0.00118 D30 3.12838 0.00001 0.00347 0.00122 0.00469 3.13307 D31 -3.10922 -0.00000 -0.00214 -0.00071 -0.00285 -3.11207 D32 0.02206 0.00000 -0.00029 0.00040 0.00011 0.02217 D33 3.09204 -0.00001 -0.00165 -0.00010 -0.00175 3.09029 D34 -0.06514 -0.00002 -0.00110 -0.00053 -0.00163 -0.06677 D35 3.11519 0.00002 -0.01028 0.00051 -0.00977 3.10542 D36 -0.02784 0.00002 -0.01103 0.00045 -0.01059 -0.03842 D37 -0.01163 0.00003 -0.01079 0.00091 -0.00989 -0.02152 D38 3.12853 0.00003 -0.01155 0.00084 -0.01071 3.11782 D39 3.14053 0.00000 -0.00061 -0.00006 -0.00067 3.13986 D40 -0.00045 0.00000 -0.00089 -0.00018 -0.00107 -0.00151 D41 0.00032 0.00000 0.00012 0.00000 0.00012 0.00045 D42 -3.14065 0.00000 -0.00016 -0.00011 -0.00027 -3.14093 D43 3.14128 -0.00000 0.00068 0.00015 0.00082 -3.14108 D44 0.00051 0.00000 0.00054 0.00019 0.00073 0.00124 D45 -0.00173 -0.00000 -0.00007 0.00008 0.00001 -0.00171 D46 3.14069 0.00000 -0.00020 0.00012 -0.00008 3.14061 D47 0.00102 -0.00000 -0.00013 -0.00006 -0.00019 0.00083 D48 -3.14081 -0.00001 0.00004 -0.00032 -0.00027 -3.14109 D49 -3.14118 -0.00000 0.00015 0.00005 0.00020 -3.14098 D50 0.00017 -0.00001 0.00032 -0.00020 0.00012 0.00029 D51 -3.14033 0.00000 -0.00048 -0.00079 -0.00127 3.14158 D52 0.00188 0.00000 -0.00076 -0.00090 -0.00167 0.00021 D53 -0.00098 0.00000 0.00009 0.00003 0.00012 -0.00086 D54 3.14090 0.00001 0.00010 0.00019 0.00028 3.14118 D55 3.14089 0.00000 -0.00011 0.00033 0.00021 3.14110 D56 -0.00042 0.00001 -0.00010 0.00048 0.00038 -0.00005 D57 -3.13695 -0.00001 0.00189 -0.00307 -0.00118 -3.13813 D58 0.00439 -0.00001 0.00208 -0.00335 -0.00127 0.00312 D59 -0.00042 0.00000 -0.00003 0.00005 0.00002 -0.00040 D60 -3.14089 0.00000 0.00027 0.00000 0.00027 -3.14062 D61 3.14089 -0.00000 -0.00004 -0.00010 -0.00014 3.14075 D62 0.00042 -0.00000 0.00026 -0.00015 0.00011 0.00053 D63 0.00179 -0.00000 0.00002 -0.00011 -0.00009 0.00171 D64 -3.14065 -0.00000 0.00017 -0.00015 0.00001 -3.14064 D65 -3.14093 -0.00000 -0.00028 -0.00006 -0.00034 -3.14127 D66 -0.00019 -0.00000 -0.00014 -0.00010 -0.00024 -0.00043 D67 -1.06902 -0.00000 -0.00268 0.00289 0.00021 -1.06882 D68 1.06460 -0.00000 -0.00252 0.00277 0.00025 1.06485 D69 3.13938 0.00000 -0.00274 0.00290 0.00017 3.13955 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.681434 0.001800 NO RMS Displacement 0.091444 0.001200 NO Predicted change in Energy=-2.721299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772235 -0.292259 -0.319375 2 6 0 0.400936 -0.141781 1.134278 3 6 0 1.174409 -0.738052 2.136678 4 6 0 0.813751 -0.653621 3.471272 5 6 0 -0.322620 0.067256 3.860334 6 6 0 -1.106535 0.658183 2.863560 7 6 0 -0.744270 0.550256 1.525181 8 1 0 -1.372491 1.010244 0.769534 9 1 0 -2.017312 1.179300 3.133505 10 7 0 -0.637527 0.113285 5.228167 11 6 0 -1.130346 1.176149 5.735648 12 6 0 -1.533429 1.252088 7.141849 13 6 0 -2.027092 2.453201 7.657604 14 6 0 -2.419739 2.540211 9.004846 15 6 0 -2.320089 1.436593 9.833944 16 6 0 -1.825598 0.231741 9.319005 17 6 0 -1.440620 0.141116 7.997896 18 1 0 -1.057902 -0.783361 7.587119 19 1 0 -1.749477 -0.630501 9.969502 20 1 0 -2.619964 1.496798 10.871145 21 8 0 -2.883655 3.781607 9.365431 22 6 0 -3.303310 3.978804 10.709844 23 1 0 -4.139511 3.320195 10.960268 24 1 0 -2.478641 3.807587 11.407208 25 1 0 -3.625151 5.015696 10.775352 26 8 0 -2.133020 3.552062 6.859571 27 1 0 -2.491377 4.272617 7.397448 28 1 0 -1.262264 2.087608 5.146557 29 1 0 1.411858 -1.129295 4.239008 30 1 0 2.070907 -1.285221 1.863507 31 1 0 0.334424 0.502723 -0.925081 32 1 0 1.855079 -0.268695 -0.459852 33 1 0 0.415483 -1.246026 -0.722954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507851 0.000000 3 C 2.528374 1.399502 0.000000 4 C 3.808059 2.427743 1.385042 0.000000 5 C 4.335658 2.828182 2.420869 1.400846 0.000000 6 C 3.816307 2.429574 2.771378 2.403672 1.399026 7 C 2.532194 1.393994 2.390606 2.768396 2.421573 8 H 2.735341 2.145984 3.378213 3.853244 3.397719 9 H 4.676478 3.404423 3.854476 3.389484 2.153347 10 N 5.738216 4.231241 3.683095 2.404378 1.404370 11 C 6.514549 5.025373 4.682803 3.500710 2.323547 12 C 7.960588 6.463401 6.028663 4.755430 3.692997 13 C 8.888531 7.428529 7.135428 5.937012 4.797627 14 C 10.254399 8.780384 8.416450 7.160758 6.081071 15 C 10.753664 9.250916 8.728602 7.394156 6.445850 16 C 9.996084 8.490391 7.843874 6.476574 5.664194 17 C 8.617514 7.112005 6.478054 5.118996 4.286584 18 H 8.130390 6.646728 5.890040 4.523286 3.892701 19 H 10.598794 9.106279 8.361448 6.985533 6.312268 20 H 11.829433 10.325568 9.781755 8.436399 7.514842 21 O 11.124630 9.691925 9.441932 8.251253 7.117683 22 C 12.509826 11.063098 10.760942 9.529244 8.432112 23 H 12.822069 11.364464 11.070811 9.818915 8.692488 24 H 12.840938 11.376404 10.952184 9.680976 8.694470 25 H 13.061561 11.651578 11.435387 10.256441 9.122020 26 O 8.646189 7.269415 7.186785 6.152381 4.941341 27 H 9.541416 8.190219 8.137598 7.113828 5.907601 28 H 6.299156 4.882089 4.793861 3.825017 2.572766 29 H 4.678526 3.411231 2.151567 1.083243 2.140920 30 H 2.727177 2.151286 1.085230 2.136414 3.397864 31 H 1.091125 2.158881 3.408734 4.571083 4.849900 32 H 1.092172 2.161455 2.724992 4.084883 4.849664 33 H 1.095362 2.160758 3.001916 4.254537 4.824523 6 7 8 9 10 6 C 0.000000 7 C 1.390735 0.000000 8 H 2.140006 1.085013 0.000000 9 H 1.083489 2.145470 2.456162 0.000000 10 N 2.471487 3.730207 4.606964 2.725400 0.000000 11 C 2.918517 4.274205 4.974781 2.749157 1.276749 12 C 4.340359 5.715094 6.378933 4.038101 2.400352 13 C 5.201189 6.547782 7.067965 4.700042 3.648049 14 C 6.556060 7.919123 8.441438 6.040419 4.830067 15 C 7.117927 8.503196 9.123773 6.712209 5.078911 16 C 6.509353 7.874924 8.596791 6.260593 4.261514 17 C 5.171109 6.522909 7.280744 5.007264 2.883944 18 H 4.938868 6.214821 7.056589 4.960562 2.558387 19 H 7.250413 8.585522 9.352731 7.076579 4.926450 20 H 8.192384 9.579207 10.189968 7.767565 6.139003 21 O 7.428880 8.745749 9.157156 6.808778 5.968134 22 C 8.798666 10.132210 10.552259 8.178749 7.217854 23 H 9.046653 10.402937 10.809409 8.387215 7.443463 24 H 9.208438 10.548588 11.054808 8.693381 7.430889 25 H 9.376982 10.667956 11.010654 8.700626 7.983156 26 O 5.039475 6.276558 6.642875 4.418931 4.089396 27 H 5.961380 7.168813 7.471561 5.289098 5.044064 28 H 2.698070 3.968140 4.509012 2.333988 2.072416 29 H 3.380715 3.851576 4.936342 4.279130 2.592763 30 H 3.856560 3.377670 4.280529 4.939665 4.540085 31 H 4.056394 2.677615 2.458223 4.739255 6.241699 32 H 4.547014 3.371595 3.682973 5.477620 6.221942 33 H 4.336546 3.102541 3.242704 5.164588 6.194545 11 12 13 14 15 11 C 0.000000 12 C 1.464802 0.000000 13 C 2.475668 1.397276 0.000000 14 C 3.769729 2.432193 1.405988 0.000000 15 C 4.275436 2.810739 2.419875 1.383946 0.000000 16 C 3.770375 2.422081 2.781319 2.404315 1.400482 17 C 2.507056 1.405591 2.409457 2.779978 2.413047 18 H 2.696826 2.137157 3.379294 3.861434 3.401402 19 H 4.644656 3.403886 3.864086 3.381305 2.148686 20 H 5.356781 3.892055 3.404856 2.147527 1.081358 21 O 4.799774 3.628484 2.327023 1.373428 2.456868 22 C 6.108951 4.826805 3.643126 2.399431 2.862999 23 H 6.399114 5.064490 4.015169 2.718394 2.850765 24 H 6.396011 5.061352 4.012204 2.716810 2.849897 25 H 6.809169 5.634039 4.340567 3.273490 3.924209 26 O 2.813098 2.393548 1.362194 2.389195 3.654736 27 H 3.768567 3.179087 1.895657 2.364338 3.742845 28 H 1.093247 2.180096 2.650279 4.053516 4.849167 29 H 3.744036 4.772021 6.028885 7.131593 7.198230 30 H 5.594626 6.876777 8.021281 9.262751 9.498262 31 H 6.853055 8.314191 9.112826 10.504295 11.120934 32 H 7.027415 8.460534 9.400695 10.758463 11.238429 33 H 7.068950 8.479030 9.480728 10.816846 11.230667 16 17 18 19 20 16 C 0.000000 17 C 1.379040 0.000000 18 H 2.149237 1.081604 0.000000 19 H 1.082775 2.139630 2.485436 0.000000 20 H 2.154187 3.388847 4.292317 2.469029 0.000000 21 O 3.704482 4.147972 5.228259 4.595427 2.749010 22 C 4.261284 5.054911 6.121395 4.920182 2.579405 23 H 4.193624 5.115291 6.141142 4.722486 2.375235 24 H 4.192103 5.113111 6.139086 4.721790 2.376359 25 H 5.314655 6.020628 7.098215 6.003922 3.660904 26 O 4.143411 3.661933 4.525604 5.226146 4.533646 27 H 4.523751 4.305105 5.258682 5.586273 4.448402 28 H 4.601186 3.456990 3.773668 5.557544 5.912979 29 H 6.175752 4.886698 4.174833 6.563642 8.193729 30 H 8.548004 7.210824 6.542250 8.985051 10.530025 31 H 10.472842 9.105002 8.720673 11.149833 12.201128 32 H 10.460587 9.086423 8.573453 11.040614 12.309934 33 H 10.394574 9.023442 8.452350 10.926781 12.294720 21 22 23 24 25 21 O 0.000000 22 C 1.422127 0.000000 23 H 2.081726 1.093485 0.000000 24 H 2.081721 1.093485 1.787679 0.000000 25 H 2.015110 1.087666 1.781428 1.781362 0.000000 26 O 2.625924 4.046763 4.571158 4.567904 4.438696 27 H 2.065897 3.423088 4.039448 4.036656 3.639759 28 H 4.826742 6.220343 6.602807 6.605577 6.770544 29 H 8.297506 9.497221 9.787288 9.533723 10.288642 30 H 10.319849 11.612487 11.938602 11.735301 12.311279 31 H 11.269505 12.676267 13.008296 13.073668 13.150866 32 H 11.636011 13.015850 13.387845 13.274951 13.571570 33 H 11.744654 13.108666 13.345262 13.455696 13.702077 26 27 28 29 30 26 O 0.000000 27 H 0.967952 0.000000 28 H 2.416042 3.369198 0.000000 29 H 6.430289 7.375069 4.280542 0.000000 30 H 8.126066 9.073505 5.767531 2.470154 0.000000 31 H 8.717084 9.563563 6.475033 5.521970 3.740098 32 H 9.169355 10.062423 6.833873 4.797537 2.545173 33 H 9.327979 10.239442 6.955509 5.062356 3.071114 31 32 33 31 H 0.000000 32 H 1.767460 0.000000 33 H 1.762257 1.759783 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.542974 -0.718158 -0.040118 2 6 0 5.082027 -0.345181 -0.028458 3 6 0 4.638411 0.832553 -0.640631 4 6 0 3.307965 1.214206 -0.589668 5 6 0 2.356950 0.407576 0.048525 6 6 0 2.793866 -0.766557 0.671253 7 6 0 4.135782 -1.129405 0.629441 8 1 0 4.451988 -2.040478 1.126646 9 1 0 2.087106 -1.382880 1.214009 10 7 0 1.024403 0.850461 0.069171 11 6 0 0.069164 0.009188 -0.030145 12 6 0 -1.336039 0.415013 0.049571 13 6 0 -2.343509 -0.540134 -0.108797 14 6 0 -3.696517 -0.165458 -0.032689 15 6 0 -4.043765 1.154030 0.198993 16 6 0 -3.035542 2.112954 0.358058 17 6 0 -1.707085 1.750022 0.285713 18 1 0 -0.918490 2.480181 0.407579 19 1 0 -3.309839 3.144464 0.540131 20 1 0 -5.082425 1.448994 0.258302 21 8 0 -4.569464 -1.211298 -0.207290 22 6 0 -5.964378 -0.939767 -0.153170 23 1 0 -6.248680 -0.541207 0.824599 24 1 0 -6.257531 -0.235658 -0.936752 25 1 0 -6.462742 -1.892722 -0.316044 26 8 0 -2.024365 -1.844369 -0.338339 27 1 0 -2.852003 -2.339933 -0.418107 28 1 0 0.254750 -1.055638 -0.194139 29 1 0 2.976202 2.134134 -1.055588 30 1 0 5.351754 1.465032 -1.159125 31 1 0 6.680481 -1.788671 0.120032 32 1 0 7.015531 -0.453469 -0.988521 33 1 0 7.091894 -0.195330 0.750550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4498803 0.1476863 0.1365361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7044369002 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.30D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.48D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002087 0.000063 0.000016 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046702478 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0041 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 -0.000357295 -0.000030617 -0.000042755 2 6 0.001295070 -0.001408150 0.000442539 3 6 -0.000166728 0.000271547 -0.000829788 4 6 -0.000578657 0.000481024 0.000852021 5 6 0.000869939 -0.000550298 0.000063239 6 6 -0.000003651 0.000250336 -0.000827438 7 6 -0.000592647 0.000430148 0.000427119 8 1 -0.000136935 -0.000043626 -0.000034552 9 1 -0.000010802 -0.000031027 -0.000023314 10 7 -0.000180419 0.000085987 0.000071854 11 6 0.000044737 -0.000113122 -0.000081352 12 6 -0.000056033 0.000099674 0.000081521 13 6 0.000012424 -0.000139244 -0.000103022 14 6 -0.000054336 0.000060493 0.000115582 15 6 -0.000008777 0.000087896 -0.000011231 16 6 0.000022585 -0.000061561 -0.000025165 17 6 0.000057229 0.000006929 -0.000006341 18 1 -0.000001894 0.000006263 0.000008708 19 1 -0.000001448 0.000011828 0.000001713 20 1 -0.000005927 -0.000011826 -0.000000846 21 8 0.000024062 -0.000062132 0.000033300 22 6 0.000025158 0.000001473 -0.000069986 23 1 -0.000001786 0.000003211 0.000011877 24 1 -0.000003318 -0.000007283 0.000001155 25 1 -0.000007844 -0.000009522 0.000001808 26 8 -0.000029463 0.000038085 0.000000859 27 1 0.000016047 -0.000008916 -0.000011799 28 1 0.000048897 0.000044607 0.000032976 29 1 -0.000028948 -0.000037343 -0.000012434 30 1 -0.000164706 -0.000027327 -0.000029603 31 1 0.000018935 0.000177461 -0.000319161 32 1 -0.000004434 0.000220144 0.000113350 33 1 -0.000039035 0.000264887 0.000169166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408150 RMS 0.000303531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713392 RMS 0.000152427 Search for a local minimum. Step number 36 out of a maximum of 167 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 35 36 DE= 1.46D-05 DEPred=-2.72D-06 R=-5.36D+00 Trust test=-5.36D+00 RLast= 8.70D-01 DXMaxT set to 3.93D-01 ITU= -1 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00265 0.00759 0.01058 0.01401 Eigenvalues --- 0.02071 0.02191 0.02469 0.02641 0.02682 Eigenvalues --- 0.02746 0.02775 0.02813 0.02831 0.02839 Eigenvalues --- 0.02847 0.02851 0.02863 0.02868 0.02879 Eigenvalues --- 0.02889 0.02894 0.02976 0.03052 0.03378 Eigenvalues --- 0.04772 0.06945 0.07090 0.10225 0.10634 Eigenvalues --- 0.14961 0.15736 0.15901 0.15964 0.15985 Eigenvalues --- 0.16000 0.16005 0.16012 0.16052 0.16087 Eigenvalues --- 0.16140 0.16225 0.16569 0.16605 0.16821 Eigenvalues --- 0.19587 0.21764 0.22063 0.22099 0.23149 Eigenvalues --- 0.23244 0.24384 0.24906 0.25010 0.25376 Eigenvalues --- 0.25541 0.26599 0.27214 0.31180 0.31352 Eigenvalues --- 0.31900 0.32083 0.32302 0.32409 0.32469 Eigenvalues --- 0.32733 0.32980 0.33202 0.33232 0.33252 Eigenvalues --- 0.33305 0.33418 0.33511 0.34204 0.37679 Eigenvalues --- 0.41710 0.45482 0.49821 0.50229 0.50553 Eigenvalues --- 0.51070 0.52302 0.52698 0.53410 0.54083 Eigenvalues --- 0.55253 0.56209 0.56669 0.56747 0.57096 Eigenvalues --- 0.57501 0.62022 0.81590 Eigenvalue 1 is 5.70D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42133 0.42066 0.41223 0.39972 0.39905 D1 D8 D12 D7 D11 1 0.39063 0.02901 -0.02836 0.02644 -0.02616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.01513269D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36936 0.63064 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05152887 RMS(Int)= 0.01462614 Iteration 2 RMS(Cart)= 0.01943909 RMS(Int)= 0.00065609 Iteration 3 RMS(Cart)= 0.00068929 RMS(Int)= 0.00000218 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84942 -0.00008 -0.00007 -0.00007 -0.00013 2.84929 R2 2.06193 0.00030 -0.00019 0.00030 0.00011 2.06204 R3 2.06391 -0.00001 0.00185 0.00017 0.00202 2.06593 R4 2.06993 -0.00028 -0.00167 -0.00048 -0.00215 2.06778 R5 2.64468 -0.00055 -0.00008 -0.00063 -0.00071 2.64396 R6 2.63427 0.00054 0.00010 0.00061 0.00071 2.63498 R7 2.61735 0.00067 0.00004 0.00059 0.00062 2.61798 R8 2.05079 -0.00011 0.00003 -0.00011 -0.00008 2.05071 R9 2.64722 -0.00062 -0.00005 -0.00060 -0.00064 2.64657 R10 2.04703 -0.00001 -0.00003 -0.00001 -0.00004 2.04699 R11 2.64378 0.00045 0.00004 0.00051 0.00055 2.64432 R12 2.65387 0.00007 0.00022 -0.00024 -0.00002 2.65385 R13 2.62811 -0.00060 0.00006 -0.00064 -0.00058 2.62753 R14 2.04750 -0.00001 -0.00002 -0.00001 -0.00003 2.04747 R15 2.05038 0.00008 -0.00008 0.00007 -0.00001 2.05037 R16 2.41271 -0.00008 -0.00000 -0.00008 -0.00008 2.41262 R17 2.76807 0.00003 -0.00011 0.00042 0.00032 2.76839 R18 2.06594 0.00001 0.00001 -0.00000 0.00001 2.06595 R19 2.64047 -0.00009 0.00001 -0.00022 -0.00021 2.64026 R20 2.65618 -0.00001 0.00006 -0.00012 -0.00005 2.65613 R21 2.65693 0.00007 -0.00000 0.00013 0.00013 2.65706 R22 2.57417 0.00003 0.00005 -0.00001 0.00004 2.57421 R23 2.61528 -0.00004 0.00001 -0.00014 -0.00012 2.61516 R24 2.59540 -0.00008 -0.00003 0.00001 -0.00002 2.59538 R25 2.64653 0.00005 0.00001 0.00007 0.00008 2.64661 R26 2.04347 0.00000 -0.00000 0.00000 0.00000 2.04347 R27 2.60601 -0.00001 -0.00003 -0.00001 -0.00004 2.60597 R28 2.04615 -0.00001 0.00000 -0.00001 -0.00001 2.04614 R29 2.04394 -0.00001 -0.00000 -0.00002 -0.00002 2.04392 R30 2.68743 -0.00006 -0.00004 0.00004 0.00000 2.68743 R31 2.06639 0.00000 0.00000 -0.00001 -0.00000 2.06639 R32 2.06639 -0.00000 0.00002 -0.00004 -0.00003 2.06636 R33 2.05539 -0.00001 0.00000 -0.00001 -0.00001 2.05539 R34 1.82916 -0.00002 0.00000 -0.00002 -0.00001 1.82915 A1 1.94298 0.00031 0.00003 0.00052 0.00056 1.94354 A2 1.94549 -0.00023 -0.00188 -0.00055 -0.00243 1.94305 A3 1.94110 -0.00013 0.00188 -0.00001 0.00187 1.94297 A4 1.88673 -0.00012 -0.00344 -0.00086 -0.00430 1.88242 A5 1.87464 -0.00006 0.00370 0.00028 0.00398 1.87863 A6 1.86953 0.00023 -0.00027 0.00063 0.00036 1.86989 A7 2.10819 0.00070 -0.00007 0.00114 0.00108 2.10927 A8 2.12020 -0.00071 0.00047 -0.00110 -0.00063 2.11957 A9 2.05409 0.00002 -0.00003 0.00005 0.00002 2.05412 A10 2.11797 -0.00001 -0.00001 -0.00004 -0.00005 2.11793 A11 2.08413 -0.00005 0.00011 -0.00003 0.00008 2.08422 A12 2.08104 0.00006 -0.00012 0.00007 -0.00005 2.08099 A13 2.10624 -0.00005 0.00007 0.00001 0.00008 2.10631 A14 2.10875 0.00002 -0.00010 -0.00006 -0.00016 2.10859 A15 2.06807 0.00003 0.00008 0.00006 0.00014 2.06821 A16 2.06465 0.00004 -0.00005 -0.00002 -0.00007 2.06458 A17 2.05926 0.00008 -0.00001 0.00010 0.00009 2.05935 A18 2.15850 -0.00012 -0.00006 -0.00010 -0.00016 2.15834 A19 2.10240 0.00006 -0.00004 0.00005 0.00001 2.10241 A20 2.09053 -0.00001 -0.00005 -0.00008 -0.00013 2.09041 A21 2.08984 -0.00005 0.00001 0.00001 0.00002 2.08986 A22 2.12044 -0.00005 0.00001 -0.00007 -0.00006 2.12038 A23 2.08384 0.00007 -0.00002 0.00001 -0.00001 2.08383 A24 2.07888 -0.00002 0.00000 0.00006 0.00006 2.07894 A25 2.09552 0.00003 -0.00033 0.00025 -0.00008 2.09544 A26 2.13052 -0.00001 0.00003 -0.00010 -0.00007 2.13045 A27 2.12521 0.00003 -0.00003 0.00021 0.00018 2.12540 A28 2.02736 -0.00003 -0.00000 -0.00012 -0.00012 2.02724 A29 2.08994 0.00001 0.00000 -0.00000 -0.00000 2.08994 A30 2.12412 -0.00003 0.00005 -0.00014 -0.00010 2.12403 A31 2.06912 0.00002 -0.00005 0.00015 0.00010 2.06922 A32 2.10082 0.00001 0.00003 -0.00006 -0.00002 2.10080 A33 2.09979 0.00001 -0.00000 0.00008 0.00008 2.09987 A34 2.08257 -0.00001 -0.00003 -0.00002 -0.00005 2.08252 A35 2.09971 -0.00001 -0.00000 -0.00002 -0.00003 2.09968 A36 1.98432 0.00001 0.00002 -0.00007 -0.00005 1.98427 A37 2.19916 0.00001 -0.00002 0.00010 0.00008 2.19923 A38 2.08426 -0.00000 -0.00001 0.00002 0.00001 2.08427 A39 2.10628 0.00001 -0.00002 0.00012 0.00010 2.10638 A40 2.09265 -0.00001 0.00003 -0.00014 -0.00011 2.09254 A41 2.10290 -0.00001 0.00001 -0.00002 -0.00001 2.10289 A42 2.08176 -0.00001 0.00000 -0.00006 -0.00006 2.08170 A43 2.09853 0.00001 -0.00001 0.00008 0.00007 2.09860 A44 2.10956 -0.00001 0.00002 -0.00007 -0.00005 2.10951 A45 2.05741 0.00001 -0.00004 0.00008 0.00003 2.05744 A46 2.11622 -0.00000 0.00002 -0.00001 0.00002 2.11624 A47 2.06372 -0.00000 0.00002 -0.00001 0.00001 2.06373 A48 1.93761 0.00001 0.00003 -0.00006 -0.00003 1.93758 A49 1.93760 -0.00000 -0.00003 0.00008 0.00005 1.93766 A50 1.85089 0.00001 0.00003 -0.00004 -0.00001 1.85088 A51 1.91384 -0.00001 -0.00002 0.00004 0.00001 1.91386 A52 1.91146 -0.00001 -0.00005 0.00007 0.00002 1.91148 A53 1.91136 0.00000 0.00005 -0.00009 -0.00005 1.91131 A54 1.87942 0.00001 -0.00000 -0.00003 -0.00003 1.87939 D1 -2.76325 0.00009 -0.21158 -0.04338 -0.25496 -3.01821 D2 0.41949 -0.00001 -0.22691 -0.04606 -0.27297 0.14652 D3 -0.65503 -0.00001 -0.21723 -0.04450 -0.26173 -0.91676 D4 2.52771 -0.00011 -0.23256 -0.04718 -0.27974 2.24798 D5 1.43006 0.00004 -0.21757 -0.04408 -0.26165 1.16841 D6 -1.67039 -0.00006 -0.23290 -0.04676 -0.27966 -1.95004 D7 -3.09470 -0.00013 -0.01898 -0.00337 -0.02237 -3.11706 D8 0.03778 -0.00013 -0.02081 -0.00366 -0.02448 0.01330 D9 0.00726 -0.00005 -0.00422 -0.00082 -0.00503 0.00223 D10 3.13974 -0.00005 -0.00604 -0.00111 -0.00714 3.13260 D11 3.11061 0.00016 0.01891 0.00347 0.02237 3.13298 D12 -0.02362 0.00015 0.02079 0.00376 0.02454 0.00092 D13 0.00894 0.00004 0.00404 0.00084 0.00488 0.01382 D14 -3.12529 0.00004 0.00592 0.00113 0.00705 -3.11824 D15 -0.03136 0.00003 0.00143 0.00016 0.00158 -0.02978 D16 3.12766 -0.00002 -0.00167 -0.00054 -0.00221 3.12546 D17 3.11933 0.00003 0.00325 0.00045 0.00369 3.12302 D18 -0.00483 -0.00001 0.00015 -0.00025 -0.00010 -0.00493 D19 0.03828 -0.00000 0.00163 0.00049 0.00212 0.04040 D20 3.13923 -0.00003 -0.00141 0.00011 -0.00129 3.13794 D21 -3.12035 0.00004 0.00465 0.00117 0.00582 -3.11453 D22 -0.01940 0.00001 0.00162 0.00079 0.00241 -0.01698 D23 -0.02225 -0.00001 -0.00180 -0.00047 -0.00226 -0.02451 D24 3.08863 -0.00003 -0.00468 -0.00132 -0.00600 3.08264 D25 -3.12071 0.00002 0.00142 -0.00008 0.00135 -3.11936 D26 -0.00983 -0.00001 -0.00146 -0.00092 -0.00239 -0.01222 D27 2.50999 0.00003 0.00197 0.00165 0.00361 2.51360 D28 -0.67460 0.00000 -0.00124 0.00125 0.00001 -0.67460 D29 -0.00118 -0.00002 -0.00109 -0.00021 -0.00130 -0.00248 D30 3.13307 -0.00002 -0.00296 -0.00050 -0.00346 3.12960 D31 -3.11207 0.00001 0.00180 0.00064 0.00244 -3.10963 D32 0.02217 0.00001 -0.00007 0.00035 0.00027 0.02245 D33 3.09029 0.00003 0.00111 0.00010 0.00120 3.09149 D34 -0.06677 0.00002 0.00103 -0.00036 0.00067 -0.06611 D35 3.10542 0.00006 0.00616 0.00199 0.00815 3.11356 D36 -0.03842 0.00006 0.00668 0.00219 0.00887 -0.02956 D37 -0.02152 0.00007 0.00624 0.00242 0.00865 -0.01287 D38 3.11782 0.00007 0.00675 0.00262 0.00937 3.12719 D39 3.13986 0.00001 0.00042 0.00041 0.00083 3.14069 D40 -0.00151 0.00001 0.00067 0.00044 0.00111 -0.00040 D41 0.00045 0.00000 -0.00008 0.00021 0.00013 0.00058 D42 -3.14093 0.00000 0.00017 0.00024 0.00041 -3.14052 D43 -3.14108 -0.00000 -0.00052 -0.00019 -0.00071 3.14140 D44 0.00124 -0.00000 -0.00046 -0.00013 -0.00059 0.00065 D45 -0.00171 -0.00000 -0.00001 0.00001 0.00000 -0.00171 D46 3.14061 0.00000 0.00005 0.00007 0.00013 3.14073 D47 0.00083 -0.00000 0.00012 -0.00033 -0.00021 0.00062 D48 -3.14109 -0.00000 0.00017 -0.00041 -0.00023 -3.14132 D49 -3.14098 -0.00000 -0.00013 -0.00036 -0.00048 -3.14146 D50 0.00029 -0.00000 -0.00007 -0.00043 -0.00051 -0.00022 D51 3.14158 0.00001 0.00080 0.00047 0.00127 -3.14033 D52 0.00021 0.00001 0.00105 0.00049 0.00154 0.00176 D53 -0.00086 0.00000 -0.00007 0.00022 0.00015 -0.00071 D54 3.14118 0.00000 -0.00018 0.00053 0.00035 3.14153 D55 3.14110 0.00000 -0.00013 0.00031 0.00017 3.14127 D56 -0.00005 0.00000 -0.00024 0.00062 0.00038 0.00034 D57 -3.13813 -0.00000 0.00074 -0.00022 0.00052 -3.13760 D58 0.00312 -0.00000 0.00080 -0.00031 0.00049 0.00362 D59 -0.00040 0.00000 -0.00001 0.00000 -0.00001 -0.00041 D60 -3.14062 -0.00000 -0.00017 -0.00002 -0.00019 -3.14081 D61 3.14075 -0.00000 0.00009 -0.00031 -0.00022 3.14053 D62 0.00053 -0.00000 -0.00007 -0.00033 -0.00040 0.00013 D63 0.00171 -0.00000 0.00006 -0.00012 -0.00007 0.00164 D64 -3.14064 -0.00000 -0.00001 -0.00019 -0.00019 -3.14083 D65 -3.14127 0.00000 0.00022 -0.00010 0.00012 -3.14116 D66 -0.00043 -0.00000 0.00015 -0.00016 -0.00001 -0.00044 D67 -1.06882 0.00000 -0.00013 -0.00123 -0.00137 -1.07018 D68 1.06485 -0.00000 -0.00016 -0.00117 -0.00133 1.06352 D69 3.13955 0.00001 -0.00010 -0.00126 -0.00136 3.13818 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.520068 0.001800 NO RMS Displacement 0.069241 0.001200 NO Predicted change in Energy=-2.482454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782842 -0.277087 -0.317296 2 6 0 0.395474 -0.149986 1.134321 3 6 0 1.154950 -0.764231 2.136044 4 6 0 0.792358 -0.678196 3.470354 5 6 0 -0.332224 0.060436 3.859137 6 6 0 -1.105083 0.666045 2.862135 7 6 0 -0.741401 0.556759 1.524568 8 1 0 -1.362669 1.025513 0.768568 9 1 0 -2.010464 1.196840 3.131311 10 7 0 -0.650649 0.105867 5.226164 11 6 0 -1.130171 1.173644 5.735957 12 6 0 -1.535142 1.250532 7.141738 13 6 0 -2.022849 2.453820 7.657795 14 6 0 -2.416257 2.542012 9.004810 15 6 0 -2.323425 1.437289 9.833119 16 6 0 -1.834921 0.230129 9.317749 17 6 0 -1.449108 0.138429 7.996978 18 1 0 -1.070814 -0.787727 7.585913 19 1 0 -1.763987 -0.632915 9.967760 20 1 0 -2.624180 1.498166 10.870027 21 8 0 -2.873617 3.785701 9.365828 22 6 0 -3.292811 3.984476 10.710155 23 1 0 -4.133564 3.331242 10.959409 24 1 0 -2.469796 3.807152 11.407922 25 1 0 -3.607741 5.023438 10.776395 26 8 0 -2.122563 3.553729 6.860372 27 1 0 -2.476433 4.276089 7.398785 28 1 0 -1.248210 2.088866 5.149752 29 1 0 1.378466 -1.169590 4.237413 30 1 0 2.040698 -1.328571 1.862900 31 1 0 0.162832 0.358883 -0.951184 32 1 0 1.826568 0.006513 -0.476624 33 1 0 0.671033 -1.306762 -0.670272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507780 0.000000 3 C 2.528764 1.399125 0.000000 4 C 3.808841 2.427668 1.385373 0.000000 5 C 4.335883 2.828152 2.420912 1.400505 0.000000 6 C 3.816089 2.429592 2.771399 2.403581 1.399316 7 C 2.532011 1.394369 2.390621 2.768324 2.421564 8 H 2.734792 2.146308 3.378104 3.853105 3.397765 9 H 4.676314 3.404475 3.854375 3.389178 2.153517 10 N 5.738597 4.231195 3.683219 2.404141 1.404358 11 C 6.511997 5.025400 4.683643 3.501198 2.323447 12 C 7.958885 6.463574 6.029332 4.755661 3.693076 13 C 8.884359 7.428580 7.137506 5.938820 4.797531 14 C 10.251010 8.780505 8.418118 7.162063 6.081066 15 C 10.752623 9.250997 8.728731 7.393792 6.445857 16 C 9.997202 8.490445 7.842511 6.474541 5.664216 17 C 8.618666 7.112083 6.476609 5.116773 4.286635 18 H 8.133726 6.646785 5.886905 4.518986 3.892783 19 H 10.601666 9.106379 8.359020 6.982352 6.312366 20 H 11.828589 10.325633 9.781755 8.435902 7.514833 21 O 11.119300 9.691971 9.444629 8.253628 7.117579 22 C 12.505060 11.063174 10.763279 9.531203 8.432059 23 H 12.820108 11.365012 11.072175 9.819687 8.692654 24 H 12.835162 11.376097 10.954636 9.683232 8.694323 25 H 13.055373 11.651594 11.438357 10.259032 9.121889 26 O 8.639180 7.269503 7.190699 6.156149 4.941237 27 H 9.533739 8.190329 8.141757 7.117760 5.907492 28 H 6.293768 4.882401 4.795600 3.826346 2.572789 29 H 4.679391 3.411019 2.151750 1.083222 2.140682 30 H 2.727833 2.150966 1.085189 2.136644 3.397802 31 H 1.091186 2.159259 3.431714 4.584958 4.844929 32 H 1.093243 2.160479 2.805558 4.137276 4.843771 33 H 1.094223 2.161161 2.898952 4.189821 4.836455 6 7 8 9 10 6 C 0.000000 7 C 1.390429 0.000000 8 H 2.139764 1.085007 0.000000 9 H 1.083473 2.145192 2.455921 0.000000 10 N 2.471628 3.730061 4.606830 2.725386 0.000000 11 C 2.918414 4.274048 4.975033 2.749479 1.276706 12 C 4.340689 5.715238 6.379474 4.038854 2.400419 13 C 5.199691 6.546558 7.066637 4.697788 3.648102 14 C 6.555218 7.918358 8.440705 6.039217 4.830149 15 C 7.118553 8.503538 9.124621 6.713418 5.078868 16 C 6.511348 7.876303 8.599079 6.263974 4.261339 17 C 5.173330 6.524411 7.283152 5.010995 2.883749 18 H 4.942541 6.217400 7.060398 4.966380 2.558020 19 H 7.253369 8.587695 9.356099 7.081369 4.926262 20 H 8.193072 9.579599 10.190893 7.768859 6.138934 21 O 7.426843 8.744014 9.155026 6.805618 5.968215 22 C 8.797133 10.130841 10.550643 8.176442 7.217949 23 H 9.046592 10.402921 10.809602 8.387035 7.443376 24 H 9.206491 10.546710 11.052561 8.690627 7.431214 25 H 9.374736 10.665994 11.008195 8.697209 7.983230 26 O 5.035860 6.273774 6.639231 4.412866 4.089611 27 H 5.957702 7.165904 7.467697 5.283013 5.044256 28 H 2.697795 3.968144 4.509833 2.334704 2.072488 29 H 3.380675 3.851448 4.936111 4.278820 2.592629 30 H 3.856541 3.377723 4.280442 4.939482 4.540100 31 H 4.030305 2.643131 2.393553 4.700229 6.235816 32 H 4.491868 3.301819 3.572128 5.399713 6.218382 33 H 4.418648 3.207023 3.412581 5.283037 6.205668 11 12 13 14 15 11 C 0.000000 12 C 1.464969 0.000000 13 C 2.475719 1.397167 0.000000 14 C 3.769860 2.432143 1.406057 0.000000 15 C 4.275523 2.810658 2.419859 1.383881 0.000000 16 C 3.770428 2.422006 2.781289 2.404305 1.400527 17 C 2.507111 1.405563 2.409411 2.779984 2.413065 18 H 2.696820 2.137146 3.379226 3.861431 3.401421 19 H 4.644732 3.403842 3.864050 3.381256 2.148684 20 H 5.356870 3.891975 3.404895 2.147529 1.081360 21 O 4.799835 3.628385 2.327035 1.373418 2.456850 22 C 6.109045 4.826743 3.643160 2.399428 2.863052 23 H 6.400004 5.065152 4.015675 2.718913 2.851700 24 H 6.395401 5.060653 4.011823 2.716320 2.849154 25 H 6.809206 5.633935 4.340563 3.273473 3.924246 26 O 2.813176 2.393522 1.362214 2.389235 3.654708 27 H 3.768632 3.179009 1.895650 2.364310 3.742750 28 H 1.093253 2.180171 2.650196 4.053535 4.849182 29 H 3.745616 4.772966 6.032997 7.134702 7.198037 30 H 5.596075 6.877829 8.024942 9.265675 9.498418 31 H 6.859559 8.317063 9.125814 10.513780 11.119605 32 H 6.978586 8.419509 9.326098 10.692423 11.205372 33 H 7.101867 8.510844 9.526577 10.860553 11.261341 16 17 18 19 20 16 C 0.000000 17 C 1.379021 0.000000 18 H 2.149221 1.081595 0.000000 19 H 1.082770 2.139651 2.485488 0.000000 20 H 2.154162 3.388819 4.292279 2.468912 0.000000 21 O 3.704496 4.147960 5.228236 4.595408 2.749118 22 C 4.261380 5.054963 6.121445 4.920240 2.579606 23 H 4.194724 5.116284 6.142217 4.723643 2.376215 24 H 4.191298 5.112325 6.138226 4.720851 2.375833 25 H 5.314730 6.020645 7.098227 6.003970 3.661107 26 O 4.143400 3.661924 4.525575 5.226130 4.533685 27 H 4.523688 4.305050 5.258614 5.586191 4.448394 28 H 4.601232 3.457060 3.773744 5.557637 5.913017 29 H 6.172105 4.882665 4.166202 6.557432 8.193270 30 H 8.545452 7.208172 6.536581 8.980441 10.529951 31 H 10.462246 9.094864 8.701645 11.131920 12.198624 32 H 10.458789 9.085669 8.604077 11.062826 12.279279 33 H 10.411648 9.039070 8.453876 10.933943 12.324956 21 22 23 24 25 21 O 0.000000 22 C 1.422128 0.000000 23 H 2.081706 1.093485 0.000000 24 H 2.081749 1.093470 1.787674 0.000000 25 H 2.015100 1.087663 1.781436 1.781319 0.000000 26 O 2.625873 4.046709 4.571186 4.567823 4.438585 27 H 2.065792 3.422964 4.039414 4.036475 3.639593 28 H 4.826645 6.220275 6.604612 6.603747 6.770393 29 H 8.302756 9.501664 9.789035 9.539040 10.294374 30 H 10.324737 11.616742 11.940764 11.740002 12.316788 31 H 11.287331 12.691462 13.006005 13.098427 13.172373 32 H 11.543304 12.929666 13.317653 13.196441 13.465946 33 H 11.799196 13.161435 13.410620 13.487019 13.762468 26 27 28 29 30 26 O 0.000000 27 H 0.967944 0.000000 28 H 2.415893 3.369069 0.000000 29 H 6.437923 7.383084 4.283611 0.000000 30 H 8.132916 9.080898 5.770544 2.470251 0.000000 31 H 8.743596 9.593342 6.496560 5.543964 3.780602 32 H 9.055931 9.938167 6.741406 4.879156 2.702161 33 H 9.388245 10.304583 7.006173 4.960308 2.879830 31 32 33 31 H 0.000000 32 H 1.765614 0.000000 33 H 1.763959 1.759958 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.539269 -0.729280 -0.058002 2 6 0 5.082508 -0.341882 -0.023766 3 6 0 4.640380 0.841332 -0.625493 4 6 0 3.309157 1.221595 -0.575434 5 6 0 2.356951 0.409075 0.052682 6 6 0 2.793297 -0.768944 0.669090 7 6 0 4.135283 -1.130470 0.628277 8 1 0 4.451533 -2.042780 1.123169 9 1 0 2.086246 -1.387350 1.209060 10 7 0 1.024269 0.851469 0.074325 11 6 0 0.069484 0.010504 -0.031226 12 6 0 -1.336116 0.415711 0.047703 13 6 0 -2.342943 -0.540419 -0.107831 14 6 0 -3.696233 -0.166166 -0.033430 15 6 0 -4.044179 1.153811 0.193988 16 6 0 -3.036450 2.113774 0.350293 17 6 0 -1.707812 1.751281 0.279445 18 1 0 -0.919609 2.482226 0.399031 19 1 0 -3.311380 3.145723 0.528859 20 1 0 -5.082970 1.448516 0.252308 21 8 0 -4.568530 -1.213012 -0.205156 22 6 0 -5.963621 -0.941979 -0.153101 23 1 0 -6.249117 -0.541508 0.823538 24 1 0 -6.256296 -0.239670 -0.938455 25 1 0 -6.461381 -1.895492 -0.314523 26 8 0 -2.023117 -1.845336 -0.332618 27 1 0 -2.850517 -2.341307 -0.412225 28 1 0 0.255473 -1.053390 -0.200758 29 1 0 2.978892 2.146942 -1.031535 30 1 0 5.355366 1.480498 -1.133330 31 1 0 6.693466 -1.731652 0.344687 32 1 0 6.930867 -0.714149 -1.078591 33 1 0 7.148856 -0.037761 0.531513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4483740 0.1477516 0.1365194 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7135507125 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.50D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001456 -0.000047 0.000000 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046718115 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0041 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 0.000009428 0.000023704 -0.000035598 2 6 0.000054224 0.000003658 0.000048550 3 6 -0.000018146 0.000019295 -0.000130168 4 6 -0.000082449 0.000065397 0.000088779 5 6 0.000109895 -0.000068660 -0.000157180 6 6 -0.000027978 -0.000015550 0.000072563 7 6 -0.000063957 0.000022313 0.000012436 8 1 0.000024037 -0.000003578 0.000008474 9 1 0.000008878 0.000007823 -0.000003722 10 7 -0.000110209 0.000063822 0.000081121 11 6 0.000026576 -0.000063106 0.000039662 12 6 -0.000006559 0.000047513 -0.000066451 13 6 0.000005503 -0.000071614 -0.000033768 14 6 -0.000045973 0.000083697 0.000051948 15 6 -0.000013045 0.000033335 0.000010638 16 6 0.000012231 -0.000039957 -0.000016571 17 6 0.000027728 -0.000013881 0.000022459 18 1 -0.000002296 0.000004347 0.000003709 19 1 0.000000055 0.000006389 -0.000000346 20 1 0.000001328 0.000001230 0.000001164 21 8 0.000023937 -0.000060645 0.000042525 22 6 0.000017987 0.000004387 -0.000074735 23 1 -0.000000197 -0.000000754 0.000014705 24 1 0.000005341 -0.000008946 0.000002284 25 1 -0.000015325 -0.000008585 0.000000725 26 8 -0.000009812 0.000029716 0.000002477 27 1 0.000006945 -0.000004977 -0.000010539 28 1 0.000026508 0.000019906 0.000008542 29 1 0.000005037 -0.000002372 -0.000014726 30 1 0.000010726 -0.000007301 0.000010980 31 1 0.000009298 -0.000027806 0.000053382 32 1 0.000002313 -0.000016002 -0.000009466 33 1 0.000007971 -0.000022800 -0.000023855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157180 RMS 0.000042254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088385 RMS 0.000021509 Search for a local minimum. Step number 37 out of a maximum of 167 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 33 34 35 36 37 DE= -1.56D-05 DEPred=-2.48D-05 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 6.6133D-01 1.9805D+00 Trust test= 6.30D-01 RLast= 6.60D-01 DXMaxT set to 6.61D-01 ITU= 1 -1 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00278 0.00784 0.01072 0.01430 Eigenvalues --- 0.02082 0.02151 0.02465 0.02619 0.02642 Eigenvalues --- 0.02696 0.02768 0.02775 0.02829 0.02839 Eigenvalues --- 0.02845 0.02848 0.02859 0.02869 0.02878 Eigenvalues --- 0.02888 0.02895 0.02931 0.03050 0.03381 Eigenvalues --- 0.04767 0.06820 0.07095 0.10238 0.10644 Eigenvalues --- 0.15008 0.15735 0.15879 0.15901 0.15976 Eigenvalues --- 0.16000 0.16005 0.16011 0.16031 0.16085 Eigenvalues --- 0.16129 0.16212 0.16602 0.16756 0.16873 Eigenvalues --- 0.19829 0.21829 0.21980 0.22085 0.22653 Eigenvalues --- 0.23152 0.23724 0.24492 0.24963 0.25113 Eigenvalues --- 0.25466 0.26233 0.27038 0.31202 0.31354 Eigenvalues --- 0.31914 0.32083 0.32243 0.32393 0.32611 Eigenvalues --- 0.32763 0.32987 0.33202 0.33232 0.33253 Eigenvalues --- 0.33286 0.33382 0.33571 0.34195 0.38015 Eigenvalues --- 0.41705 0.44223 0.49734 0.50250 0.50522 Eigenvalues --- 0.50685 0.51169 0.52372 0.52863 0.53445 Eigenvalues --- 0.54725 0.55835 0.56548 0.56814 0.57014 Eigenvalues --- 0.57368 0.61758 0.81481 Eigenvalue 1 is 5.92D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42152 0.42019 0.41204 0.40039 0.39906 D1 D8 D12 D7 D11 1 0.39091 0.02821 -0.02778 0.02572 -0.02542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.93345797D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73912 0.01333 -1.01983 0.16164 1.10575 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04751862 RMS(Int)= 0.00386683 Iteration 2 RMS(Cart)= 0.00402780 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84929 0.00003 -0.00003 0.00006 0.00003 2.84932 R2 2.06204 -0.00005 -0.00000 -0.00013 -0.00014 2.06190 R3 2.06593 -0.00000 0.00132 0.00004 0.00136 2.06729 R4 2.06778 0.00003 -0.00136 0.00006 -0.00130 2.06648 R5 2.64396 -0.00007 -0.00031 -0.00001 -0.00033 2.64364 R6 2.63498 0.00006 0.00031 0.00000 0.00031 2.63529 R7 2.61798 0.00006 0.00035 -0.00004 0.00031 2.61829 R8 2.05071 0.00001 -0.00005 0.00005 -0.00000 2.05071 R9 2.64657 -0.00008 -0.00036 -0.00001 -0.00036 2.64621 R10 2.04699 -0.00001 -0.00004 -0.00000 -0.00004 2.04695 R11 2.64432 -0.00004 0.00009 -0.00006 0.00003 2.64436 R12 2.65385 0.00009 0.00027 0.00008 0.00036 2.65421 R13 2.62753 0.00001 -0.00010 0.00005 -0.00006 2.62748 R14 2.04747 -0.00000 -0.00003 -0.00000 -0.00003 2.04744 R15 2.05037 -0.00002 -0.00003 -0.00005 -0.00008 2.05029 R16 2.41262 -0.00006 -0.00010 -0.00001 -0.00011 2.41252 R17 2.76839 -0.00005 -0.00015 0.00000 -0.00015 2.76824 R18 2.06595 0.00001 0.00005 -0.00000 0.00005 2.06600 R19 2.64026 -0.00002 -0.00007 -0.00001 -0.00008 2.64018 R20 2.65613 0.00003 0.00011 -0.00001 0.00011 2.65624 R21 2.65706 0.00004 0.00011 0.00000 0.00011 2.65718 R22 2.57421 0.00003 0.00008 0.00001 0.00009 2.57430 R23 2.61516 -0.00001 -0.00001 -0.00001 -0.00001 2.61514 R24 2.59538 -0.00008 -0.00023 -0.00000 -0.00023 2.59515 R25 2.64661 0.00003 0.00010 -0.00000 0.00010 2.64671 R26 2.04347 0.00000 -0.00000 -0.00000 -0.00000 2.04347 R27 2.60597 -0.00000 -0.00005 0.00000 -0.00004 2.60593 R28 2.04614 -0.00001 -0.00001 -0.00000 -0.00001 2.04612 R29 2.04392 -0.00001 -0.00002 -0.00000 -0.00002 2.04390 R30 2.68743 -0.00006 -0.00020 -0.00001 -0.00020 2.68723 R31 2.06639 0.00000 0.00002 0.00000 0.00002 2.06641 R32 2.06636 0.00001 0.00004 -0.00000 0.00004 2.06640 R33 2.05539 -0.00000 -0.00001 -0.00000 -0.00001 2.05538 R34 1.82915 -0.00001 -0.00003 -0.00000 -0.00003 1.82912 A1 1.94354 -0.00005 0.00025 -0.00032 -0.00007 1.94347 A2 1.94305 0.00002 -0.00143 0.00017 -0.00126 1.94179 A3 1.94297 0.00003 0.00111 0.00020 0.00132 1.94428 A4 1.88242 0.00002 -0.00274 0.00007 -0.00267 1.87976 A5 1.87863 0.00000 0.00263 0.00004 0.00267 1.88130 A6 1.86989 -0.00002 0.00017 -0.00016 0.00001 1.86990 A7 2.10927 -0.00002 0.00045 -0.00023 0.00023 2.10950 A8 2.11957 0.00003 -0.00031 0.00025 -0.00005 2.11953 A9 2.05412 -0.00001 -0.00002 -0.00002 -0.00002 2.05409 A10 2.11793 -0.00001 0.00000 -0.00002 -0.00002 2.11790 A11 2.08422 0.00002 0.00004 0.00009 0.00013 2.08434 A12 2.08099 -0.00001 -0.00005 -0.00007 -0.00012 2.08087 A13 2.10631 0.00001 -0.00002 0.00003 0.00001 2.10632 A14 2.10859 -0.00002 -0.00011 -0.00006 -0.00017 2.10842 A15 2.06821 0.00001 0.00015 0.00003 0.00019 2.06839 A16 2.06458 0.00003 0.00007 0.00003 0.00010 2.06468 A17 2.05935 0.00003 0.00017 0.00001 0.00018 2.05954 A18 2.15834 -0.00005 -0.00033 -0.00004 -0.00037 2.15797 A19 2.10241 -0.00002 -0.00003 -0.00006 -0.00009 2.10232 A20 2.09041 0.00001 0.00003 -0.00000 0.00003 2.09043 A21 2.08986 0.00001 -0.00006 0.00006 0.00001 2.08987 A22 2.12038 0.00000 -0.00005 0.00004 -0.00001 2.12037 A23 2.08383 -0.00001 0.00007 -0.00009 -0.00002 2.08381 A24 2.07894 0.00001 -0.00003 0.00005 0.00002 2.07896 A25 2.09544 0.00002 -0.00018 -0.00004 -0.00022 2.09523 A26 2.13045 0.00001 0.00005 0.00001 0.00006 2.13051 A27 2.12540 0.00000 0.00001 -0.00000 0.00000 2.12540 A28 2.02724 -0.00001 -0.00006 -0.00000 -0.00007 2.02717 A29 2.08994 0.00001 0.00005 -0.00001 0.00005 2.08998 A30 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A31 2.06922 -0.00000 -0.00005 0.00000 -0.00005 2.06918 A32 2.10080 0.00001 0.00008 0.00000 0.00008 2.10088 A33 2.09987 -0.00000 0.00000 0.00000 0.00001 2.09987 A34 2.08252 -0.00001 -0.00008 -0.00000 -0.00008 2.08243 A35 2.09968 -0.00001 -0.00006 -0.00000 -0.00006 2.09962 A36 1.98427 0.00002 0.00007 -0.00000 0.00007 1.98434 A37 2.19923 -0.00001 -0.00001 0.00001 -0.00001 2.19923 A38 2.08427 -0.00000 0.00000 0.00000 0.00000 2.08427 A39 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10638 A40 2.09254 0.00000 -0.00000 -0.00000 -0.00001 2.09253 A41 2.10289 -0.00000 0.00001 -0.00000 0.00001 2.10290 A42 2.08170 -0.00000 -0.00004 -0.00000 -0.00004 2.08166 A43 2.09860 0.00000 0.00003 0.00000 0.00003 2.09863 A44 2.10951 0.00000 0.00002 -0.00000 0.00001 2.10952 A45 2.05744 0.00000 -0.00002 0.00001 -0.00002 2.05743 A46 2.11624 -0.00000 0.00001 -0.00000 0.00000 2.11624 A47 2.06373 -0.00001 0.00003 -0.00000 0.00003 2.06376 A48 1.93758 0.00002 0.00011 0.00000 0.00012 1.93769 A49 1.93766 -0.00001 -0.00002 -0.00000 -0.00002 1.93763 A50 1.85088 0.00001 0.00009 -0.00000 0.00009 1.85097 A51 1.91386 -0.00001 -0.00014 0.00000 -0.00013 1.91372 A52 1.91148 -0.00001 -0.00013 -0.00000 -0.00014 1.91134 A53 1.91131 0.00001 0.00009 0.00001 0.00010 1.91141 A54 1.87939 0.00001 0.00003 0.00002 0.00005 1.87945 D1 -3.01821 -0.00001 -0.17533 -0.00008 -0.17541 3.08956 D2 0.14652 -0.00000 -0.18665 0.00007 -0.18658 -0.04006 D3 -0.91676 -0.00000 -0.17962 -0.00009 -0.17971 -1.09647 D4 2.24798 0.00000 -0.19093 0.00005 -0.19088 2.05710 D5 1.16841 0.00000 -0.17961 -0.00005 -0.17966 0.98875 D6 -1.95004 0.00001 -0.19093 0.00010 -0.19083 -2.14087 D7 -3.11706 0.00001 -0.01390 0.00010 -0.01380 -3.13087 D8 0.01330 0.00001 -0.01522 0.00008 -0.01514 -0.00184 D9 0.00223 0.00000 -0.00300 -0.00004 -0.00304 -0.00081 D10 3.13260 -0.00000 -0.00432 -0.00006 -0.00438 3.12822 D11 3.13298 -0.00001 0.01388 -0.00013 0.01374 -3.13646 D12 0.00092 -0.00001 0.01502 -0.00011 0.01491 0.01583 D13 0.01382 -0.00000 0.00290 0.00001 0.00291 0.01673 D14 -3.11824 -0.00001 0.00405 0.00004 0.00408 -3.11416 D15 -0.02978 0.00000 0.00110 0.00002 0.00112 -0.02866 D16 3.12546 -0.00000 -0.00134 0.00001 -0.00133 3.12412 D17 3.12302 0.00000 0.00241 0.00004 0.00245 3.12547 D18 -0.00493 0.00000 -0.00002 0.00002 0.00000 -0.00493 D19 0.04040 -0.00000 0.00099 0.00003 0.00102 0.04142 D20 3.13794 -0.00000 -0.00121 0.00001 -0.00120 3.13674 D21 -3.11453 -0.00000 0.00336 0.00004 0.00341 -3.11112 D22 -0.01698 0.00000 0.00117 0.00002 0.00119 -0.01580 D23 -0.02451 0.00000 -0.00109 -0.00005 -0.00114 -0.02565 D24 3.08264 0.00001 -0.00312 -0.00001 -0.00313 3.07951 D25 -3.11936 -0.00000 0.00123 -0.00003 0.00120 -3.11817 D26 -0.01222 0.00000 -0.00080 0.00001 -0.00079 -0.01301 D27 2.51360 -0.00001 0.00061 -0.00028 0.00033 2.51393 D28 -0.67460 -0.00001 -0.00170 -0.00031 -0.00200 -0.67660 D29 -0.00248 0.00000 -0.00089 0.00003 -0.00086 -0.00334 D30 3.12960 0.00000 -0.00204 0.00001 -0.00203 3.12758 D31 -3.10963 -0.00001 0.00113 -0.00001 0.00112 -3.10851 D32 0.02245 -0.00000 -0.00001 -0.00003 -0.00004 0.02241 D33 3.09149 -0.00000 0.00096 -0.00007 0.00089 3.09239 D34 -0.06611 0.00000 0.00087 -0.00003 0.00085 -0.06526 D35 3.11356 0.00003 0.00551 0.00028 0.00579 3.11935 D36 -0.02956 0.00003 0.00589 0.00030 0.00619 -0.02337 D37 -0.01287 0.00003 0.00559 0.00024 0.00583 -0.00704 D38 3.12719 0.00003 0.00597 0.00026 0.00623 3.13343 D39 3.14069 -0.00000 0.00021 0.00003 0.00024 3.14093 D40 -0.00040 0.00000 0.00039 0.00005 0.00044 0.00003 D41 0.00058 -0.00000 -0.00016 0.00002 -0.00015 0.00043 D42 -3.14052 -0.00000 0.00001 0.00003 0.00005 -3.14047 D43 3.14140 -0.00000 -0.00036 -0.00002 -0.00038 3.14101 D44 0.00065 -0.00000 -0.00030 -0.00002 -0.00032 0.00034 D45 -0.00171 0.00000 0.00002 -0.00001 0.00002 -0.00169 D46 3.14073 0.00000 0.00008 -0.00000 0.00008 3.14081 D47 0.00062 0.00000 0.00023 -0.00002 0.00021 0.00083 D48 -3.14132 0.00000 0.00017 -0.00000 0.00017 -3.14115 D49 -3.14146 0.00000 0.00006 -0.00003 0.00002 -3.14144 D50 -0.00022 0.00000 -0.00000 -0.00002 -0.00002 -0.00024 D51 -3.14033 0.00000 0.00015 0.00014 0.00028 -3.14004 D52 0.00176 0.00000 0.00032 0.00015 0.00048 0.00223 D53 -0.00071 -0.00000 -0.00015 0.00001 -0.00014 -0.00086 D54 3.14153 -0.00000 -0.00032 0.00003 -0.00028 3.14125 D55 3.14127 -0.00000 -0.00009 -0.00001 -0.00010 3.14118 D56 0.00034 -0.00000 -0.00025 0.00001 -0.00024 0.00010 D57 -3.13760 0.00000 -0.00094 0.00005 -0.00089 -3.13849 D58 0.00362 0.00000 -0.00100 0.00007 -0.00093 0.00268 D59 -0.00041 0.00000 0.00001 -0.00000 0.00001 -0.00039 D60 -3.14081 -0.00000 -0.00016 0.00000 -0.00016 -3.14097 D61 3.14053 -0.00000 0.00017 -0.00002 0.00015 3.14069 D62 0.00013 -0.00000 -0.00000 -0.00002 -0.00002 0.00011 D63 0.00164 0.00000 0.00005 -0.00000 0.00005 0.00169 D64 -3.14083 -0.00000 -0.00001 -0.00001 -0.00002 -3.14085 D65 -3.14116 0.00000 0.00023 -0.00000 0.00022 -3.14093 D66 -0.00044 0.00000 0.00017 -0.00001 0.00016 -0.00029 D67 -1.07018 0.00001 0.00205 -0.00020 0.00185 -1.06833 D68 1.06352 0.00000 0.00195 -0.00020 0.00175 1.06526 D69 3.13818 0.00001 0.00210 -0.00020 0.00190 3.14008 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.345822 0.001800 NO RMS Displacement 0.047571 0.001200 NO Predicted change in Energy=-8.100886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789694 -0.267918 -0.315708 2 6 0 0.391616 -0.154897 1.134192 3 6 0 1.142208 -0.780420 2.135392 4 6 0 0.778422 -0.693595 3.469495 5 6 0 -0.338769 0.055853 3.858202 6 6 0 -1.104468 0.670875 2.861414 7 6 0 -0.739830 0.560968 1.524189 8 1 0 -1.356520 1.035523 0.768118 9 1 0 -2.006175 1.208039 3.130230 10 7 0 -0.659929 0.100472 5.224809 11 6 0 -1.129301 1.171770 5.736515 12 6 0 -1.535783 1.249338 7.141740 13 6 0 -2.018501 2.454398 7.658236 14 6 0 -2.413064 2.543398 9.004923 15 6 0 -2.326042 1.437662 9.832497 16 6 0 -1.842441 0.228649 9.316703 17 6 0 -1.455702 0.136181 7.996279 18 1 0 -1.081158 -0.791357 7.584922 19 1 0 -1.775926 -0.635118 9.966208 20 1 0 -2.627443 1.499156 10.869180 21 8 0 -2.865246 3.788724 9.366360 22 6 0 -3.286076 3.988057 10.709978 23 1 0 -4.129175 3.337219 10.957619 24 1 0 -2.464755 3.807853 11.409036 25 1 0 -3.598126 5.027878 10.776288 26 8 0 -2.112456 3.555399 6.861538 27 1 0 -2.463308 4.279035 7.400185 28 1 0 -1.236948 2.089669 5.152450 29 1 0 1.356934 -1.194792 4.235948 30 1 0 2.021095 -1.355363 1.862202 31 1 0 0.070327 0.233010 -0.965407 32 1 0 1.769952 0.183722 -0.494221 33 1 0 0.854034 -1.312880 -0.631511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507796 0.000000 3 C 2.528797 1.398953 0.000000 4 C 3.809080 2.427644 1.385537 0.000000 5 C 4.335871 2.828093 2.420893 1.400314 0.000000 6 C 3.816187 2.429704 2.771447 2.403501 1.399334 7 C 2.532136 1.394535 2.390598 2.768254 2.421489 8 H 2.734935 2.146412 3.377977 3.852955 3.397674 9 H 4.676518 3.404580 3.854347 3.388996 2.153537 10 N 5.738854 4.231325 3.683500 2.404271 1.404546 11 C 6.510349 5.025396 4.683897 3.501195 2.323418 12 C 7.957603 6.463542 6.029518 4.755619 3.693085 13 C 8.881483 7.428340 7.138343 5.939544 4.797372 14 C 10.248674 8.780400 8.418919 7.162727 6.081062 15 C 10.751877 9.251076 8.728922 7.393763 6.445995 16 C 9.997902 8.490677 7.842039 6.473738 5.664461 17 C 8.619410 7.112352 6.476056 5.115819 4.286919 18 H 8.135971 6.647259 5.885648 4.517115 3.893243 19 H 10.603538 9.106775 8.358128 6.981073 6.312733 20 H 11.827979 10.325725 9.781912 8.435840 7.514983 21 O 11.115636 9.691640 9.445828 8.254727 7.117389 22 C 12.501639 11.062783 10.764367 9.532187 8.431826 23 H 12.817183 11.363632 11.071320 9.818551 8.691160 24 H 12.832496 11.376935 10.957322 9.685945 8.695540 25 H 13.051084 11.651147 11.439939 10.260538 9.121643 26 O 8.634412 7.269055 7.192261 6.157684 4.940933 27 H 9.528473 8.189812 8.143457 7.119423 5.907164 28 H 6.290171 4.882284 4.795878 3.826305 2.572589 29 H 4.679576 3.410882 2.151778 1.083201 2.140610 30 H 2.728036 2.150889 1.085189 2.136719 3.397721 31 H 1.091113 2.159170 3.433792 4.585669 4.844167 32 H 1.093962 2.160140 2.870278 4.178979 4.838042 33 H 1.093534 2.161588 2.832368 4.148191 4.842905 6 7 8 9 10 6 C 0.000000 7 C 1.390400 0.000000 8 H 2.139716 1.084966 0.000000 9 H 1.083459 2.145158 2.455888 0.000000 10 N 2.471561 3.730018 4.606697 2.725132 0.000000 11 C 2.918513 4.274162 4.975456 2.750081 1.276649 12 C 4.340720 5.715268 6.379727 4.039207 2.400341 13 C 5.198645 6.545732 7.065773 4.696424 3.648048 14 C 6.554500 7.917773 8.440079 6.038274 4.830179 15 C 7.118722 8.503684 9.124946 6.713823 5.078858 16 C 6.512367 7.877148 8.600317 6.265657 4.261262 17 C 5.174564 6.525402 7.284571 5.013017 2.883674 18 H 4.944713 6.219145 7.062728 4.969659 2.557914 19 H 7.254969 8.589051 9.357980 7.083843 4.926195 20 H 8.193279 9.579778 10.191254 7.769303 6.138921 21 O 7.425338 8.742737 9.153477 6.803474 5.968172 22 C 8.795628 10.129513 10.548992 8.174303 7.217828 23 H 9.044710 10.401194 10.807930 8.385019 7.441593 24 H 9.206131 10.546461 11.051838 8.689531 7.432814 25 H 9.372676 10.664169 11.005779 8.694118 7.983186 26 O 5.033638 6.272003 6.637091 4.409541 4.089650 27 H 5.955310 7.163919 7.465231 5.279442 5.044287 28 H 2.698032 3.968418 4.510864 2.336313 2.072461 29 H 3.380615 3.851331 4.935887 4.278634 2.592930 30 H 3.856581 3.377763 4.280378 4.939416 4.540316 31 H 4.026963 2.638560 2.384330 4.694336 6.234551 32 H 4.445211 3.242730 3.477627 5.333387 6.214384 33 H 4.468953 3.270894 3.515751 5.355980 6.211774 11 12 13 14 15 11 C 0.000000 12 C 1.464890 0.000000 13 C 2.475646 1.397124 0.000000 14 C 3.769868 2.432214 1.406118 0.000000 15 C 4.275506 2.810720 2.419865 1.383873 0.000000 16 C 3.770383 2.422046 2.781271 2.404347 1.400580 17 C 2.507093 1.405620 2.409387 2.780036 2.413097 18 H 2.696811 2.137177 3.379188 3.861473 3.401449 19 H 4.644703 3.403889 3.864025 3.381269 2.148703 20 H 5.356852 3.892035 3.404917 2.147523 1.081359 21 O 4.799764 3.628345 2.327035 1.373296 2.456730 22 C 6.108886 4.826637 3.643074 2.399250 2.862892 23 H 6.399089 5.064174 4.015003 2.718126 2.850527 24 H 6.396082 5.061502 4.012416 2.716850 2.850004 25 H 6.809111 5.633877 4.340538 3.273339 3.924104 26 O 2.813176 2.393530 1.362262 2.389270 3.654727 27 H 3.768617 3.179019 1.895717 2.364348 3.742778 28 H 1.093279 2.180077 2.650059 4.053475 4.849131 29 H 3.746155 4.773385 6.035080 7.136530 7.198297 30 H 5.596579 6.878181 8.026620 9.267177 9.498641 31 H 6.872855 8.326966 9.146857 10.531506 11.126028 32 H 6.942909 8.388762 9.272050 10.644221 11.179921 33 H 7.117504 8.526407 9.547970 10.881437 11.277137 16 17 18 19 20 16 C 0.000000 17 C 1.378998 0.000000 18 H 2.149193 1.081584 0.000000 19 H 1.082763 2.139641 2.485485 0.000000 20 H 2.154206 3.388840 4.292296 2.468920 0.000000 21 O 3.704421 4.147892 5.228158 4.595304 2.749026 22 C 4.261273 5.054837 6.121310 4.920111 2.579490 23 H 4.193443 5.115040 6.140898 4.722302 2.375183 24 H 4.192354 5.113343 6.139293 4.721889 2.376551 25 H 5.314642 6.020559 7.098130 6.003846 3.660975 26 O 4.143429 3.661969 4.525610 5.226152 4.533712 27 H 4.523731 4.305095 5.258644 5.586221 4.448437 28 H 4.601197 3.457070 3.773791 5.557627 5.912967 29 H 6.170595 4.880829 4.162051 6.554687 8.193435 30 H 8.544331 7.206922 6.533881 8.978365 10.530092 31 H 10.458512 9.091203 8.688116 11.120364 12.204038 32 H 10.454933 9.082715 8.622770 11.075393 12.255380 33 H 10.421816 9.048394 8.457347 10.940187 12.340751 21 22 23 24 25 21 O 0.000000 22 C 1.422020 0.000000 23 H 2.081701 1.093495 0.000000 24 H 2.081654 1.093491 1.787615 0.000000 25 H 2.015072 1.087659 1.781354 1.781393 0.000000 26 O 2.625884 4.046612 4.570846 4.568105 4.438545 27 H 2.065866 3.422915 4.039488 4.036446 3.639595 28 H 4.826508 6.220041 6.604645 6.603372 6.770213 29 H 8.305622 9.504342 9.788634 9.543843 10.298072 30 H 10.327166 11.619008 11.940383 11.744092 12.319998 31 H 11.313978 12.715362 13.016546 13.127566 13.202868 32 H 11.476592 12.867419 13.262311 13.143614 13.390538 33 H 11.824417 13.185970 13.444840 13.498557 13.790027 26 27 28 29 30 26 O 0.000000 27 H 0.967929 0.000000 28 H 2.415752 3.368916 0.000000 29 H 6.441638 7.387112 4.284376 0.000000 30 H 8.136043 9.084359 5.771380 2.470135 0.000000 31 H 8.778604 9.631862 6.525667 5.545095 3.784680 32 H 8.974881 9.849555 6.675252 4.944228 2.825701 33 H 9.415200 10.333558 7.028781 4.894795 2.753624 31 32 33 31 H 0.000000 32 H 1.764419 0.000000 33 H 1.765066 1.759992 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.536825 -0.735903 -0.068918 2 6 0 5.082704 -0.340127 -0.020503 3 6 0 4.641489 0.845988 -0.616765 4 6 0 3.309874 1.225567 -0.567432 5 6 0 2.357002 0.410131 0.055446 6 6 0 2.792760 -0.769760 0.668722 7 6 0 4.134894 -1.130705 0.628627 8 1 0 4.451075 -2.043475 1.122623 9 1 0 2.085477 -1.389128 1.207254 10 7 0 1.024119 0.852466 0.078042 11 6 0 0.069663 0.011841 -0.032393 12 6 0 -1.336065 0.416404 0.046094 13 6 0 -2.342420 -0.540399 -0.107960 14 6 0 -3.695973 -0.166729 -0.034253 15 6 0 -4.044557 1.153482 0.190773 16 6 0 -3.037258 2.114223 0.345526 17 6 0 -1.708461 1.752242 0.275500 18 1 0 -0.920626 2.483764 0.393887 19 1 0 -3.312730 3.146367 0.522073 20 1 0 -5.083492 1.447834 0.248293 21 8 0 -4.567693 -1.214198 -0.204123 22 6 0 -5.962809 -0.943975 -0.151479 23 1 0 -6.247713 -0.540736 0.824205 24 1 0 -6.256719 -0.244144 -0.938611 25 1 0 -6.460169 -1.898270 -0.309455 26 8 0 -2.021985 -1.845617 -0.330416 27 1 0 -2.849121 -2.342071 -0.409580 28 1 0 0.256066 -1.051336 -0.206079 29 1 0 2.980614 2.153830 -1.018254 30 1 0 5.357420 1.488789 -1.118647 31 1 0 6.716456 -1.657453 0.486964 32 1 0 6.869644 -0.898124 -1.098320 33 1 0 7.176403 0.041727 0.357754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4472865 0.1477965 0.1365182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7264613050 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.52D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001133 -0.000034 -0.000010 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046716538 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0041 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 0.000022575 -0.000010940 -0.000005947 2 6 -0.000214476 0.000179033 -0.000057961 3 6 0.000020924 -0.000032148 0.000083268 4 6 0.000065382 -0.000040446 -0.000099269 5 6 -0.000094042 0.000066016 -0.000039064 6 6 0.000003204 -0.000027453 0.000138045 7 6 0.000071960 -0.000050843 -0.000047119 8 1 0.000024236 -0.000004349 0.000002583 9 1 0.000001730 -0.000000714 0.000002365 10 7 -0.000004952 0.000005694 -0.000003819 11 6 0.000004207 -0.000008938 -0.000006801 12 6 -0.000007963 0.000006100 0.000010902 13 6 0.000000031 -0.000008567 -0.000011089 14 6 -0.000004003 0.000002022 0.000009548 15 6 -0.000000501 0.000008374 -0.000001986 16 6 0.000002181 -0.000004872 -0.000003644 17 6 0.000005794 0.000002167 0.000001012 18 1 -0.000000163 0.000000004 0.000000440 19 1 0.000000068 0.000000614 0.000000356 20 1 -0.000000814 -0.000001551 0.000000197 21 8 0.000000763 -0.000004455 0.000000920 22 6 0.000002785 0.000000187 -0.000002802 23 1 -0.000000296 -0.000000164 0.000000553 24 1 -0.000001064 -0.000000432 0.000000653 25 1 0.000000126 -0.000000553 0.000000956 26 8 -0.000002518 0.000000110 0.000000577 27 1 0.000001471 -0.000001684 0.000000057 28 1 0.000011481 0.000003201 0.000001991 29 1 0.000004255 -0.000000421 -0.000003175 30 1 0.000022199 -0.000008069 0.000011604 31 1 0.000009893 -0.000015134 0.000056711 32 1 0.000023771 -0.000028026 -0.000016232 33 1 0.000031757 -0.000023765 -0.000023830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214476 RMS 0.000040267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126791 RMS 0.000022510 Search for a local minimum. Step number 38 out of a maximum of 167 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 29 30 31 32 33 34 35 37 38 DE= 1.58D-06 DEPred=-8.10D-06 R=-1.95D-01 Trust test=-1.95D-01 RLast= 4.52D-01 DXMaxT set to 3.31D-01 ITU= -1 1 -1 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00284 0.00693 0.00780 0.01273 Eigenvalues --- 0.01577 0.02095 0.02269 0.02635 0.02643 Eigenvalues --- 0.02706 0.02775 0.02777 0.02829 0.02840 Eigenvalues --- 0.02848 0.02851 0.02860 0.02869 0.02877 Eigenvalues --- 0.02888 0.02900 0.02929 0.03052 0.03394 Eigenvalues --- 0.04820 0.06730 0.07137 0.10246 0.10646 Eigenvalues --- 0.14074 0.15612 0.15756 0.15918 0.15974 Eigenvalues --- 0.16000 0.16005 0.16011 0.16049 0.16080 Eigenvalues --- 0.16111 0.16201 0.16299 0.16647 0.16811 Eigenvalues --- 0.20029 0.21766 0.21916 0.22092 0.23046 Eigenvalues --- 0.23160 0.24371 0.24589 0.24970 0.25247 Eigenvalues --- 0.25488 0.26601 0.29209 0.31220 0.31376 Eigenvalues --- 0.31792 0.31960 0.32088 0.32422 0.32574 Eigenvalues --- 0.32882 0.33000 0.33148 0.33203 0.33233 Eigenvalues --- 0.33255 0.33357 0.33930 0.34132 0.37702 Eigenvalues --- 0.40148 0.42598 0.48998 0.49978 0.50669 Eigenvalues --- 0.51077 0.51497 0.52394 0.53205 0.53449 Eigenvalues --- 0.54847 0.56071 0.56579 0.56767 0.57229 Eigenvalues --- 0.57339 0.71539 0.82765 Eigenvalue 1 is 2.68D-07 Eigenvector: D6 D4 D2 D5 D3 1 0.42535 0.42219 0.41328 0.39863 0.39547 D1 D12 D8 D11 D7 1 0.38656 -0.03530 0.03488 -0.03202 0.03200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.80299873D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.07763 0.70547 0.00000 0.21690 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04384026 RMS(Int)= 0.00330935 Iteration 2 RMS(Cart)= 0.00344415 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84932 0.00002 -0.00002 0.00033 0.00030 2.84962 R2 2.06190 -0.00005 0.00004 -0.00024 -0.00020 2.06170 R3 2.06729 0.00001 -0.00106 -0.00025 -0.00130 2.06599 R4 2.06648 0.00003 0.00109 0.00021 0.00131 2.06779 R5 2.64364 0.00006 0.00043 -0.00153 -0.00110 2.64254 R6 2.63529 -0.00007 -0.00041 0.00137 0.00097 2.63626 R7 2.61829 -0.00009 -0.00041 0.00121 0.00080 2.61908 R8 2.05071 0.00002 0.00003 0.00005 0.00008 2.05079 R9 2.64621 0.00006 0.00046 -0.00152 -0.00107 2.64514 R10 2.04695 0.00000 0.00004 -0.00007 -0.00004 2.04692 R11 2.64436 -0.00008 -0.00014 0.00046 0.00032 2.64468 R12 2.65421 -0.00000 -0.00025 0.00050 0.00025 2.65446 R13 2.62748 0.00009 0.00020 -0.00089 -0.00069 2.62678 R14 2.04744 -0.00000 0.00003 -0.00004 -0.00002 2.04742 R15 2.05029 -0.00002 0.00005 -0.00017 -0.00013 2.05016 R16 2.41252 -0.00001 0.00012 -0.00038 -0.00027 2.41225 R17 2.76824 0.00001 0.00003 0.00047 0.00050 2.76874 R18 2.06600 0.00000 -0.00004 0.00007 0.00003 2.06603 R19 2.64018 -0.00001 0.00013 -0.00054 -0.00042 2.63976 R20 2.65624 -0.00000 -0.00007 -0.00006 -0.00013 2.65611 R21 2.65718 0.00001 -0.00014 0.00042 0.00029 2.65747 R22 2.57430 -0.00000 -0.00007 0.00012 0.00005 2.57435 R23 2.61514 -0.00000 0.00005 -0.00027 -0.00022 2.61492 R24 2.59515 -0.00000 0.00020 -0.00040 -0.00020 2.59496 R25 2.64671 0.00000 -0.00011 0.00028 0.00018 2.64689 R26 2.04347 0.00000 0.00000 0.00001 0.00001 2.04348 R27 2.60593 -0.00000 0.00004 -0.00005 -0.00002 2.60591 R28 2.04612 -0.00000 0.00002 -0.00005 -0.00004 2.04609 R29 2.04390 -0.00000 0.00002 -0.00006 -0.00004 2.04385 R30 2.68723 -0.00000 0.00017 -0.00033 -0.00015 2.68708 R31 2.06641 0.00000 -0.00002 0.00003 0.00001 2.06642 R32 2.06640 -0.00000 -0.00002 -0.00001 -0.00004 2.06636 R33 2.05538 -0.00000 0.00001 -0.00004 -0.00003 2.05535 R34 1.82912 -0.00000 0.00003 -0.00009 -0.00006 1.82906 A1 1.94347 -0.00006 -0.00005 -0.00101 -0.00106 1.94241 A2 1.94179 0.00003 0.00105 0.00071 0.00176 1.94355 A3 1.94428 0.00003 -0.00097 0.00037 -0.00060 1.94368 A4 1.87976 0.00002 0.00221 0.00036 0.00257 1.88232 A5 1.88130 0.00001 -0.00205 -0.00088 -0.00293 1.87836 A6 1.86990 -0.00004 -0.00018 0.00046 0.00027 1.87017 A7 2.10950 -0.00012 -0.00047 0.00100 0.00053 2.11003 A8 2.11953 0.00013 0.00034 -0.00108 -0.00075 2.11878 A9 2.05409 -0.00001 0.00001 0.00006 0.00006 2.05415 A10 2.11790 -0.00000 0.00003 -0.00021 -0.00018 2.11772 A11 2.08434 0.00002 -0.00010 0.00048 0.00038 2.08473 A12 2.08087 -0.00002 0.00008 -0.00027 -0.00019 2.08068 A13 2.10632 0.00001 -0.00000 0.00007 0.00007 2.10639 A14 2.10842 -0.00001 0.00016 -0.00059 -0.00044 2.10798 A15 2.06839 0.00000 -0.00018 0.00052 0.00035 2.06874 A16 2.06468 0.00000 -0.00009 0.00041 0.00032 2.06499 A17 2.05954 -0.00001 -0.00019 0.00059 0.00039 2.05993 A18 2.15797 0.00001 0.00036 -0.00098 -0.00062 2.15735 A19 2.10232 -0.00001 0.00007 -0.00036 -0.00029 2.10203 A20 2.09043 0.00000 -0.00001 -0.00000 -0.00002 2.09042 A21 2.08987 0.00001 -0.00001 0.00037 0.00037 2.09023 A22 2.12037 0.00001 0.00003 0.00004 0.00007 2.12043 A23 2.08381 -0.00002 0.00001 -0.00040 -0.00039 2.08342 A24 2.07896 0.00001 -0.00003 0.00037 0.00034 2.07929 A25 2.09523 0.00001 0.00010 0.00030 0.00040 2.09563 A26 2.13051 -0.00000 -0.00003 -0.00003 -0.00006 2.13045 A27 2.12540 -0.00000 -0.00005 0.00034 0.00028 2.12568 A28 2.02717 0.00000 0.00009 -0.00031 -0.00022 2.02694 A29 2.08998 0.00000 -0.00004 0.00006 0.00002 2.09000 A30 2.12403 -0.00000 0.00003 -0.00026 -0.00023 2.12380 A31 2.06918 0.00000 0.00001 0.00020 0.00021 2.06938 A32 2.10088 0.00000 -0.00006 0.00003 -0.00003 2.10085 A33 2.09987 0.00000 -0.00002 0.00015 0.00012 2.09999 A34 2.08243 -0.00000 0.00008 -0.00017 -0.00009 2.08234 A35 2.09962 -0.00000 0.00006 -0.00015 -0.00009 2.09953 A36 1.98434 0.00000 -0.00004 -0.00001 -0.00005 1.98429 A37 2.19923 -0.00000 -0.00002 0.00016 0.00014 2.19937 A38 2.08427 0.00000 -0.00001 0.00006 0.00005 2.08433 A39 2.10638 0.00000 -0.00003 0.00020 0.00017 2.10655 A40 2.09253 -0.00000 0.00004 -0.00027 -0.00023 2.09231 A41 2.10290 -0.00000 -0.00000 -0.00004 -0.00005 2.10285 A42 2.08166 -0.00000 0.00005 -0.00016 -0.00011 2.08155 A43 2.09863 0.00000 -0.00005 0.00021 0.00016 2.09878 A44 2.10952 -0.00000 0.00000 -0.00010 -0.00009 2.10943 A45 2.05743 0.00000 -0.00001 0.00015 0.00015 2.05757 A46 2.11624 -0.00000 0.00000 -0.00006 -0.00005 2.11618 A47 2.06376 -0.00000 -0.00002 -0.00003 -0.00005 2.06371 A48 1.93769 0.00000 -0.00009 0.00010 0.00001 1.93771 A49 1.93763 0.00000 -0.00000 0.00011 0.00011 1.93774 A50 1.85097 0.00000 -0.00007 0.00007 -0.00000 1.85096 A51 1.91372 -0.00000 0.00011 -0.00017 -0.00005 1.91367 A52 1.91134 -0.00000 0.00011 -0.00012 -0.00002 1.91133 A53 1.91141 -0.00000 -0.00006 0.00001 -0.00005 1.91136 A54 1.87945 -0.00000 -0.00004 0.00014 0.00009 1.87954 D1 3.08956 -0.00000 0.14433 0.01443 0.15876 -3.03486 D2 -0.04006 0.00000 0.15326 0.01656 0.16982 0.12976 D3 -1.09647 0.00000 0.14782 0.01468 0.16249 -0.93397 D4 2.05710 0.00001 0.15675 0.01681 0.17356 2.23065 D5 0.98875 -0.00001 0.14763 0.01598 0.16362 1.15236 D6 -2.14087 0.00000 0.15657 0.01811 0.17468 -1.96619 D7 -3.13087 0.00001 0.01105 0.00221 0.01327 -3.11760 D8 -0.00184 0.00001 0.01212 0.00237 0.01449 0.01265 D9 -0.00081 0.00000 0.00245 0.00015 0.00260 0.00179 D10 3.12822 0.00000 0.00351 0.00031 0.00382 3.13204 D11 -3.13646 -0.00001 -0.01102 -0.00230 -0.01332 3.13340 D12 0.01583 -0.00001 -0.01193 -0.00276 -0.01468 0.00115 D13 0.01673 -0.00000 -0.00236 -0.00025 -0.00260 0.01413 D14 -3.11416 -0.00000 -0.00326 -0.00070 -0.00396 -3.11812 D15 -0.02866 0.00000 -0.00088 0.00005 -0.00083 -0.02949 D16 3.12412 0.00000 0.00113 -0.00033 0.00080 3.12493 D17 3.12547 -0.00000 -0.00194 -0.00011 -0.00205 3.12342 D18 -0.00493 -0.00000 0.00007 -0.00049 -0.00042 -0.00535 D19 0.04142 -0.00000 -0.00084 -0.00016 -0.00100 0.04042 D20 3.13674 0.00000 0.00091 0.00016 0.00106 3.13780 D21 -3.11112 -0.00000 -0.00280 0.00020 -0.00260 -3.11372 D22 -0.01580 -0.00000 -0.00106 0.00052 -0.00054 -0.01634 D23 -0.02565 -0.00000 0.00093 0.00008 0.00100 -0.02465 D24 3.07951 0.00000 0.00257 0.00038 0.00295 3.08246 D25 -3.11817 -0.00000 -0.00091 -0.00031 -0.00122 -3.11938 D26 -0.01301 0.00000 0.00074 -0.00001 0.00073 -0.01227 D27 2.51393 -0.00000 -0.00041 -0.00180 -0.00221 2.51172 D28 -0.67660 0.00000 0.00142 -0.00142 -0.00000 -0.67660 D29 -0.00334 0.00000 0.00070 0.00013 0.00083 -0.00251 D30 3.12758 0.00000 0.00160 0.00057 0.00218 3.12976 D31 -3.10851 0.00000 -0.00095 -0.00016 -0.00111 -3.10962 D32 0.02241 0.00000 -0.00004 0.00028 0.00024 0.02265 D33 3.09239 -0.00000 -0.00071 -0.00022 -0.00093 3.09146 D34 -0.06526 -0.00000 -0.00057 -0.00058 -0.00115 -0.06641 D35 3.11935 0.00001 -0.00499 0.00534 0.00036 3.11971 D36 -0.02337 0.00001 -0.00533 0.00564 0.00030 -0.02307 D37 -0.00704 0.00001 -0.00511 0.00567 0.00056 -0.00648 D38 3.13343 0.00001 -0.00546 0.00597 0.00051 3.13393 D39 3.14093 0.00000 -0.00026 0.00049 0.00023 3.14116 D40 0.00003 0.00000 -0.00041 0.00060 0.00018 0.00022 D41 0.00043 0.00000 0.00008 0.00020 0.00028 0.00071 D42 -3.14047 0.00000 -0.00007 0.00031 0.00024 -3.14023 D43 3.14101 -0.00000 0.00033 -0.00028 0.00005 3.14106 D44 0.00034 -0.00000 0.00026 -0.00012 0.00014 0.00047 D45 -0.00169 -0.00000 -0.00002 0.00001 -0.00001 -0.00170 D46 3.14081 0.00000 -0.00008 0.00017 0.00008 3.14090 D47 0.00083 0.00000 -0.00011 -0.00029 -0.00040 0.00043 D48 -3.14115 0.00000 -0.00005 -0.00050 -0.00055 3.14149 D49 -3.14144 -0.00000 0.00004 -0.00040 -0.00036 3.14138 D50 -0.00024 -0.00000 0.00010 -0.00061 -0.00050 -0.00075 D51 -3.14004 0.00000 -0.00026 0.00057 0.00031 -3.13974 D52 0.00223 0.00000 -0.00041 0.00068 0.00026 0.00250 D53 -0.00086 -0.00000 0.00008 0.00016 0.00024 -0.00062 D54 3.14125 0.00000 0.00012 0.00057 0.00069 -3.14124 D55 3.14118 -0.00000 0.00001 0.00040 0.00040 3.14158 D56 0.00010 0.00000 0.00005 0.00080 0.00086 0.00096 D57 -3.13849 -0.00000 0.00096 -0.00314 -0.00218 -3.14067 D58 0.00268 -0.00000 0.00103 -0.00336 -0.00233 0.00035 D59 -0.00039 -0.00000 -0.00002 0.00005 0.00004 -0.00036 D60 -3.14097 -0.00000 0.00013 -0.00004 0.00009 -3.14088 D61 3.14069 -0.00000 -0.00006 -0.00035 -0.00041 3.14027 D62 0.00011 -0.00000 0.00008 -0.00045 -0.00037 -0.00025 D63 0.00169 0.00000 -0.00001 -0.00014 -0.00016 0.00154 D64 -3.14085 -0.00000 0.00005 -0.00030 -0.00025 -3.14109 D65 -3.14093 0.00000 -0.00016 -0.00005 -0.00020 -3.14114 D66 -0.00029 -0.00000 -0.00009 -0.00020 -0.00029 -0.00058 D67 -1.06833 -0.00000 -0.00146 0.00132 -0.00014 -1.06847 D68 1.06526 -0.00000 -0.00138 0.00125 -0.00013 1.06514 D69 3.14008 0.00000 -0.00150 0.00137 -0.00013 3.13995 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.323785 0.001800 NO RMS Displacement 0.043887 0.001200 NO Predicted change in Energy=-1.303334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782128 -0.276225 -0.317471 2 6 0 0.395252 -0.150607 1.134589 3 6 0 1.151788 -0.768435 2.135280 4 6 0 0.788734 -0.682446 3.470076 5 6 0 -0.332900 0.059166 3.858977 6 6 0 -1.103804 0.668667 2.862570 7 6 0 -0.740029 0.559707 1.525414 8 1 0 -1.359071 1.031271 0.769492 9 1 0 -2.007491 1.201992 3.132343 10 7 0 -0.652508 0.104611 5.226058 11 6 0 -1.126813 1.174014 5.736826 12 6 0 -1.532779 1.251058 7.142507 13 6 0 -2.021481 2.453922 7.657895 14 6 0 -2.415326 2.542397 9.004986 15 6 0 -2.321943 1.438037 9.833507 16 6 0 -1.832396 0.230944 9.318573 17 6 0 -1.446100 0.139200 7.997978 18 1 0 -1.066826 -0.786724 7.587379 19 1 0 -1.761045 -0.631734 9.968979 20 1 0 -2.623253 1.498684 10.870272 21 8 0 -2.873254 3.785793 9.365443 22 6 0 -3.296380 3.983714 10.708464 23 1 0 -4.137015 3.329407 10.955370 24 1 0 -2.475164 3.807201 11.408556 25 1 0 -3.612879 5.022215 10.774130 26 8 0 -2.122152 3.553544 6.860071 27 1 0 -2.476170 4.275955 7.398235 28 1 0 -1.239352 2.090926 5.152104 29 1 0 1.372802 -1.177392 4.236351 30 1 0 2.035626 -1.335897 1.862253 31 1 0 0.152553 0.350484 -0.950844 32 1 0 1.821696 0.020821 -0.479664 33 1 0 0.682694 -1.307766 -0.668702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507956 0.000000 3 C 2.528815 1.398371 0.000000 4 C 3.809274 2.427381 1.385959 0.000000 5 C 4.335722 2.827808 2.420816 1.399748 0.000000 6 C 3.816048 2.429876 2.771626 2.403387 1.399504 7 C 2.532187 1.395046 2.390580 2.767991 2.421118 8 H 2.734185 2.146574 3.377681 3.852668 3.397489 9 H 4.676357 3.404955 3.854577 3.388812 2.153672 10 N 5.738808 4.231200 3.683829 2.404186 1.404679 11 C 6.511664 5.025126 4.683617 3.500560 2.323683 12 C 7.958810 6.463516 6.029724 4.755482 3.693492 13 C 8.883715 7.428168 7.138102 5.939018 4.797702 14 C 10.250685 8.780363 8.418954 7.162461 6.081476 15 C 10.752502 9.250844 8.729148 7.393647 6.446130 16 C 9.997315 8.490323 7.842437 6.473756 5.664379 17 C 8.618832 7.112009 6.476423 5.115807 4.286835 18 H 8.134242 6.646865 5.886253 4.517318 3.892963 19 H 10.602130 9.106456 8.358835 6.981381 6.312612 20 H 11.828462 10.325456 9.782170 8.435750 7.515064 21 O 11.118481 9.691508 9.445486 8.254130 7.117747 22 C 12.504101 11.062542 10.764228 9.531813 8.432068 23 H 12.817000 11.362204 11.070580 9.817719 8.690487 24 H 12.836823 11.377958 10.958325 9.686560 8.696736 25 H 13.054239 11.650921 11.439555 10.259950 9.121923 26 O 8.638233 7.269057 7.191789 6.157023 4.941525 27 H 9.532626 8.189797 8.142889 7.118692 5.907730 28 H 6.293332 4.882297 4.795281 3.825434 2.573302 29 H 4.679561 3.410399 2.151881 1.083182 2.140305 30 H 2.728618 2.150636 1.085231 2.137015 3.397502 31 H 1.091005 2.158478 3.431416 4.584344 4.843027 32 H 1.093272 2.161005 2.812407 4.142709 4.844333 33 H 1.094225 2.161828 2.893656 4.187094 4.837335 6 7 8 9 10 6 C 0.000000 7 C 1.390033 0.000000 8 H 2.139537 1.084898 0.000000 9 H 1.083450 2.145043 2.456147 0.000000 10 N 2.471416 3.729549 4.606399 2.724677 0.000000 11 C 2.918433 4.273519 4.974810 2.749493 1.276508 12 C 4.340628 5.714731 6.379169 4.038461 2.400416 13 C 5.198500 6.545035 7.064900 4.695545 3.647901 14 C 6.554405 7.917176 8.439345 6.037462 4.830179 15 C 7.118269 8.502842 9.124086 6.712689 5.078743 16 C 6.511714 7.876209 8.599497 6.264426 4.261077 17 C 5.173965 6.524527 7.283844 5.011895 2.883493 18 H 4.944022 6.218287 7.062160 4.968621 2.557729 19 H 7.254244 8.588119 9.357229 7.082575 4.926090 20 H 8.192737 9.578861 10.190309 7.768058 6.138765 21 O 7.425280 8.742101 9.152623 6.802728 5.968025 22 C 8.795168 10.128532 10.547666 8.172932 7.217637 23 H 9.042860 10.398789 10.805115 8.382155 7.440842 24 H 9.206786 10.546725 11.051748 8.689162 7.433340 25 H 9.372386 10.663301 11.004548 8.693002 7.982966 26 O 5.033841 6.271513 6.636211 4.408956 4.089620 27 H 5.955516 7.163428 7.464323 5.278896 5.044226 28 H 2.698733 3.968228 4.510486 2.336595 2.072511 29 H 3.380648 3.851071 4.935629 4.278631 2.593246 30 H 3.856803 3.378023 4.280371 4.939717 4.540518 31 H 4.027630 2.640517 2.389149 4.697156 6.233995 32 H 4.488740 3.297450 3.563521 5.394853 6.219643 33 H 4.423545 3.213370 3.421740 5.289984 6.206913 11 12 13 14 15 11 C 0.000000 12 C 1.465156 0.000000 13 C 2.475702 1.396902 0.000000 14 C 3.770094 2.432134 1.406271 0.000000 15 C 4.275610 2.810556 2.419832 1.383755 0.000000 16 C 3.770429 2.421914 2.781229 2.404362 1.400674 17 C 2.507108 1.405551 2.409286 2.780076 2.413140 18 H 2.696783 2.137190 3.379072 3.861491 3.401466 19 H 4.644792 3.403815 3.863962 3.381194 2.148700 20 H 5.356959 3.891874 3.404992 2.147524 1.081364 21 O 4.799823 3.628112 2.327040 1.373193 2.456620 22 C 6.108897 4.826360 3.643021 2.399060 2.862787 23 H 6.398456 5.063547 4.014387 2.718013 2.851375 24 H 6.396894 5.061733 4.013061 2.716700 2.849069 25 H 6.809083 5.633572 4.340461 3.273148 3.923980 26 O 2.813279 2.393443 1.362287 2.389358 3.654669 27 H 3.768698 3.178897 1.895777 2.364440 3.742741 28 H 1.093295 2.180179 2.649997 4.053572 4.849103 29 H 3.745478 4.773417 6.034447 7.136289 7.198594 30 H 5.595801 6.878003 8.025728 9.266649 9.498632 31 H 6.858565 8.315870 9.124761 10.512709 11.117919 32 H 6.976268 8.418044 9.322546 10.689682 11.204452 33 H 7.103826 8.512983 9.528645 10.862860 11.263378 16 17 18 19 20 16 C 0.000000 17 C 1.378990 0.000000 18 H 2.149134 1.081561 0.000000 19 H 1.082743 2.139713 2.485554 0.000000 20 H 2.154156 3.388799 4.292195 2.468686 0.000000 21 O 3.704393 4.147815 5.228059 4.595193 2.749159 22 C 4.261259 5.054756 6.121206 4.920005 2.579662 23 H 4.194144 5.115136 6.141006 4.723223 2.377028 24 H 4.191753 5.113243 6.139134 4.720857 2.375065 25 H 5.314607 6.020448 7.097996 6.003723 3.661130 26 O 4.143411 3.661915 4.525551 5.226113 4.533791 27 H 4.523744 4.305053 5.258588 5.586192 4.448585 28 H 4.601163 3.457019 3.773752 5.557637 5.912984 29 H 6.171359 4.881542 4.163387 6.556047 8.193823 30 H 8.544781 7.207319 6.534820 8.979396 10.530166 31 H 10.460174 9.092951 8.699505 11.129651 12.196813 32 H 10.459541 9.086414 8.606560 11.065080 12.278546 33 H 10.413404 9.040842 8.455483 10.935682 12.326937 21 22 23 24 25 21 O 0.000000 22 C 1.421940 0.000000 23 H 2.081645 1.093503 0.000000 24 H 2.081645 1.093472 1.787572 0.000000 25 H 2.014990 1.087643 1.781338 1.781334 0.000000 26 O 2.625830 4.046478 4.569616 4.569210 4.438370 27 H 2.065876 3.422830 4.038263 4.037624 3.639462 28 H 4.826431 6.219899 6.603650 6.604243 6.770027 29 H 8.304804 9.504026 9.788489 9.544293 10.297315 30 H 10.326019 11.618261 11.939486 11.744385 12.318797 31 H 11.286391 12.689955 13.001242 13.099945 13.171126 32 H 11.538791 12.925689 13.312137 13.195813 13.460923 33 H 11.801406 13.163309 13.410892 13.490557 13.764412 26 27 28 29 30 26 O 0.000000 27 H 0.967899 0.000000 28 H 2.415727 3.368854 0.000000 29 H 6.440524 7.385870 4.282972 0.000000 30 H 8.134613 9.082746 5.769897 2.469980 0.000000 31 H 8.743241 9.593051 6.497115 5.543502 3.781979 32 H 9.050181 9.931723 6.735886 4.886514 2.714963 33 H 9.390523 10.306883 7.009076 4.955078 2.870009 31 32 33 31 H 0.000000 32 H 1.765426 0.000000 33 H 1.763646 1.760172 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.538841 -0.730709 -0.058303 2 6 0 5.082345 -0.341659 -0.023784 3 6 0 4.641309 0.843324 -0.621064 4 6 0 3.309538 1.223733 -0.570488 5 6 0 2.357265 0.409621 0.053764 6 6 0 2.792484 -0.770922 0.666555 7 6 0 4.134013 -1.132568 0.625278 8 1 0 4.450032 -2.046601 1.116888 9 1 0 2.084673 -1.390726 1.203873 10 7 0 1.024161 0.851704 0.076624 11 6 0 0.069651 0.011434 -0.034410 12 6 0 -1.336213 0.416200 0.045542 13 6 0 -2.342686 -0.540110 -0.108792 14 6 0 -3.696258 -0.166160 -0.033959 15 6 0 -4.044257 1.153762 0.192935 16 6 0 -3.036544 2.114125 0.348189 17 6 0 -1.707911 1.751853 0.276727 18 1 0 -0.919837 2.483063 0.395245 19 1 0 -3.311750 3.146053 0.526283 20 1 0 -5.083011 1.448461 0.252005 21 8 0 -4.568202 -1.213122 -0.204963 22 6 0 -5.963130 -0.943092 -0.148645 23 1 0 -6.246040 -0.542747 0.828819 24 1 0 -6.258777 -0.240963 -0.933049 25 1 0 -6.460797 -1.896911 -0.308408 26 8 0 -2.022795 -1.845241 -0.332687 27 1 0 -2.850066 -2.341371 -0.412100 28 1 0 0.255521 -1.051552 -0.209930 29 1 0 2.980436 2.151189 -1.023038 30 1 0 5.356547 1.484623 -1.125938 31 1 0 6.692447 -1.727997 0.356562 32 1 0 6.927170 -0.729442 -1.080282 33 1 0 7.151620 -0.033096 0.520632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4482281 0.1477785 0.1365163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7408705220 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001252 0.000040 0.000018 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046717437 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0041 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 -0.000046930 0.000005574 0.000048986 2 6 -0.000471734 0.000284732 -0.000231119 3 6 0.000113680 -0.000116252 0.000440540 4 6 0.000332181 -0.000220872 -0.000314831 5 6 -0.000324255 0.000258166 0.000172779 6 6 0.000040050 -0.000040304 0.000174755 7 6 0.000307645 -0.000168528 -0.000230793 8 1 -0.000034292 0.000015182 -0.000027563 9 1 0.000004520 0.000015418 -0.000000989 10 7 0.000035143 -0.000146689 -0.000101307 11 6 -0.000050738 0.000110948 0.000139596 12 6 0.000090776 -0.000083524 -0.000218225 13 6 -0.000059294 0.000126548 0.000127732 14 6 0.000042337 -0.000000797 -0.000142700 15 6 -0.000008438 -0.000111468 0.000036331 16 6 -0.000021171 0.000056284 -0.000002809 17 6 0.000000830 -0.000024446 0.000094147 18 1 -0.000000268 -0.000008273 -0.000018147 19 1 0.000007701 -0.000014379 -0.000000601 20 1 0.000011967 0.000021035 0.000001597 21 8 -0.000022455 0.000022804 -0.000010256 22 6 -0.000021941 0.000015484 0.000038454 23 1 0.000003555 -0.000007936 -0.000002298 24 1 0.000012497 0.000002918 0.000002959 25 1 -0.000004058 0.000010658 0.000005239 26 8 0.000025954 -0.000032262 -0.000020002 27 1 -0.000010804 0.000009118 0.000020503 28 1 -0.000006781 -0.000019635 -0.000024840 29 1 0.000009930 0.000015860 0.000030735 30 1 -0.000015340 0.000008727 0.000005521 31 1 -0.000004311 0.000049154 -0.000062547 32 1 0.000022895 -0.000026331 0.000015533 33 1 0.000041148 -0.000006911 0.000053618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471734 RMS 0.000122785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347771 RMS 0.000058458 Search for a local minimum. Step number 39 out of a maximum of 167 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 33 34 35 37 38 39 DE= -8.99D-07 DEPred=-1.30D-06 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 5.5611D-01 1.2324D+00 Trust test= 6.90D-01 RLast= 4.11D-01 DXMaxT set to 5.56D-01 ITU= 1 -1 1 -1 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00287 0.00570 0.00786 0.01197 Eigenvalues --- 0.01529 0.02084 0.02250 0.02570 0.02641 Eigenvalues --- 0.02690 0.02760 0.02776 0.02827 0.02840 Eigenvalues --- 0.02847 0.02850 0.02857 0.02868 0.02876 Eigenvalues --- 0.02888 0.02895 0.02908 0.03049 0.03370 Eigenvalues --- 0.04841 0.06858 0.07359 0.10238 0.10641 Eigenvalues --- 0.15149 0.15691 0.15770 0.15930 0.15982 Eigenvalues --- 0.15997 0.16008 0.16014 0.16017 0.16085 Eigenvalues --- 0.16151 0.16216 0.16551 0.16799 0.17164 Eigenvalues --- 0.19745 0.21783 0.22073 0.22336 0.23152 Eigenvalues --- 0.23405 0.24480 0.24928 0.25011 0.25485 Eigenvalues --- 0.25758 0.26863 0.27951 0.31205 0.31364 Eigenvalues --- 0.31910 0.32048 0.32092 0.32330 0.32433 Eigenvalues --- 0.32802 0.33000 0.33201 0.33233 0.33254 Eigenvalues --- 0.33273 0.33440 0.33839 0.34425 0.38914 Eigenvalues --- 0.42117 0.46718 0.48858 0.49924 0.50663 Eigenvalues --- 0.51013 0.51570 0.52367 0.52831 0.53478 Eigenvalues --- 0.54794 0.55767 0.56612 0.56786 0.57138 Eigenvalues --- 0.57489 0.62848 0.81784 Eigenvalue 1 is 4.58D-06 Eigenvector: D6 D4 D2 D5 D3 1 0.42387 0.42277 0.41325 0.39784 0.39675 D1 D12 D8 D7 D11 1 0.38723 -0.03489 0.03471 0.03177 -0.03172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.76539901D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47260 0.00000 0.15129 0.00000 0.37612 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00682654 RMS(Int)= 0.00007416 Iteration 2 RMS(Cart)= 0.00007690 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84962 -0.00005 -0.00017 0.00000 -0.00017 2.84946 R2 2.06170 0.00007 0.00003 0.00000 0.00003 2.06173 R3 2.06599 0.00001 0.00031 0.00000 0.00031 2.06630 R4 2.06779 -0.00001 -0.00019 0.00000 -0.00019 2.06760 R5 2.64254 0.00035 0.00097 0.00000 0.00097 2.64351 R6 2.63626 -0.00030 -0.00088 0.00000 -0.00088 2.63538 R7 2.61908 -0.00024 -0.00080 0.00000 -0.00080 2.61829 R8 2.05079 -0.00002 0.00001 0.00000 0.00001 2.05080 R9 2.64514 0.00029 0.00097 0.00000 0.00097 2.64611 R10 2.04692 0.00002 0.00004 0.00000 0.00004 2.04696 R11 2.64468 -0.00003 -0.00037 0.00000 -0.00037 2.64431 R12 2.65446 -0.00008 -0.00018 0.00000 -0.00018 2.65428 R13 2.62678 0.00020 0.00065 0.00000 0.00065 2.62743 R14 2.04742 0.00000 0.00003 0.00000 0.00003 2.04745 R15 2.05016 0.00005 0.00006 0.00000 0.00006 2.05022 R16 2.41225 0.00008 0.00023 0.00000 0.00023 2.41248 R17 2.76874 -0.00010 -0.00037 0.00000 -0.00037 2.76837 R18 2.06603 -0.00000 -0.00004 0.00000 -0.00004 2.06599 R19 2.63976 0.00012 0.00035 0.00000 0.00035 2.64011 R20 2.65611 0.00006 0.00007 0.00000 0.00007 2.65618 R21 2.65747 -0.00006 -0.00026 0.00000 -0.00026 2.65720 R22 2.57435 -0.00002 -0.00006 0.00000 -0.00006 2.57429 R23 2.61492 0.00007 0.00018 0.00000 0.00018 2.61510 R24 2.59496 0.00006 0.00021 0.00000 0.00021 2.59517 R25 2.64689 -0.00003 -0.00017 0.00000 -0.00017 2.64672 R26 2.04348 -0.00000 -0.00001 0.00000 -0.00001 2.04347 R27 2.60591 -0.00001 0.00003 0.00000 0.00003 2.60594 R28 2.04609 0.00001 0.00003 0.00000 0.00003 2.04612 R29 2.04385 0.00001 0.00004 0.00000 0.00004 2.04389 R30 2.68708 0.00005 0.00016 0.00000 0.00016 2.68724 R31 2.06642 0.00000 -0.00002 0.00000 -0.00002 2.06641 R32 2.06636 0.00001 0.00002 0.00000 0.00002 2.06638 R33 2.05535 0.00001 0.00002 0.00000 0.00002 2.05537 R34 1.82906 0.00002 0.00005 0.00000 0.00005 1.82912 A1 1.94241 0.00008 0.00040 0.00000 0.00040 1.94282 A2 1.94355 -0.00003 -0.00047 0.00000 -0.00047 1.94308 A3 1.94368 -0.00007 0.00004 0.00000 0.00004 1.94372 A4 1.88232 -0.00001 -0.00038 0.00000 -0.00038 1.88194 A5 1.87836 0.00003 0.00085 0.00000 0.00085 1.87921 A6 1.87017 -0.00001 -0.00045 0.00000 -0.00045 1.86973 A7 2.11003 -0.00011 -0.00085 0.00000 -0.00085 2.10919 A8 2.11878 0.00010 0.00093 0.00000 0.00093 2.11972 A9 2.05415 0.00001 -0.00005 0.00000 -0.00005 2.05411 A10 2.11772 0.00004 0.00012 0.00000 0.00012 2.11784 A11 2.08473 -0.00002 -0.00023 0.00000 -0.00023 2.08449 A12 2.08068 -0.00002 0.00011 0.00000 0.00011 2.08079 A13 2.10639 -0.00004 -0.00003 0.00000 -0.00003 2.10636 A14 2.10798 0.00004 0.00032 0.00000 0.00032 2.10830 A15 2.06874 -0.00000 -0.00029 0.00000 -0.00029 2.06845 A16 2.06499 -0.00004 -0.00022 0.00000 -0.00022 2.06477 A17 2.05993 -0.00003 -0.00035 0.00000 -0.00035 2.05959 A18 2.15735 0.00007 0.00055 0.00000 0.00055 2.15790 A19 2.10203 0.00005 0.00017 0.00000 0.00017 2.10220 A20 2.09042 -0.00002 0.00001 0.00000 0.00001 2.09043 A21 2.09023 -0.00003 -0.00020 0.00000 -0.00020 2.09003 A22 2.12043 -0.00001 -0.00000 0.00000 -0.00000 2.12043 A23 2.08342 0.00001 0.00021 0.00000 0.00021 2.08363 A24 2.07929 0.00000 -0.00021 0.00000 -0.00021 2.07908 A25 2.09563 -0.00007 -0.00026 0.00000 -0.00026 2.09536 A26 2.13045 0.00001 0.00005 0.00000 0.00005 2.13050 A27 2.12568 -0.00003 -0.00024 0.00000 -0.00024 2.12544 A28 2.02694 0.00002 0.00020 0.00000 0.00020 2.02714 A29 2.09000 0.00000 -0.00003 0.00000 -0.00003 2.08997 A30 2.12380 0.00004 0.00018 0.00000 0.00018 2.12398 A31 2.06938 -0.00004 -0.00015 0.00000 -0.00015 2.06923 A32 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A33 2.09999 -0.00001 -0.00010 0.00000 -0.00010 2.09990 A34 2.08234 0.00001 0.00010 0.00000 0.00010 2.08244 A35 2.09953 0.00001 0.00009 0.00000 0.00009 2.09962 A36 1.98429 0.00001 0.00002 0.00000 0.00002 1.98431 A37 2.19937 -0.00002 -0.00011 0.00000 -0.00011 2.19926 A38 2.08433 0.00000 -0.00004 0.00000 -0.00004 2.08429 A39 2.10655 -0.00002 -0.00014 0.00000 -0.00014 2.10641 A40 2.09231 0.00002 0.00018 0.00000 0.00018 2.09249 A41 2.10285 0.00001 0.00003 0.00000 0.00003 2.10288 A42 2.08155 0.00000 0.00010 0.00000 0.00010 2.08165 A43 2.09878 -0.00002 -0.00013 0.00000 -0.00013 2.09865 A44 2.10943 0.00001 0.00007 0.00000 0.00007 2.10950 A45 2.05757 -0.00002 -0.00011 0.00000 -0.00011 2.05747 A46 2.11618 0.00001 0.00004 0.00000 0.00004 2.11622 A47 2.06371 0.00002 0.00002 0.00000 0.00002 2.06373 A48 1.93771 -0.00001 -0.00004 0.00000 -0.00004 1.93767 A49 1.93774 -0.00001 -0.00008 0.00000 -0.00008 1.93766 A50 1.85096 0.00001 -0.00003 0.00000 -0.00003 1.85094 A51 1.91367 0.00000 0.00008 0.00000 0.00008 1.91375 A52 1.91133 0.00000 0.00004 0.00000 0.00004 1.91137 A53 1.91136 -0.00000 0.00002 0.00000 0.00002 1.91138 A54 1.87954 -0.00002 -0.00007 0.00000 -0.00007 1.87947 D1 -3.03486 0.00002 -0.02151 0.00000 -0.02151 -3.05637 D2 0.12976 0.00001 -0.02382 0.00000 -0.02382 0.10594 D3 -0.93397 0.00004 -0.02204 0.00000 -0.02204 -0.95601 D4 2.23065 0.00003 -0.02435 0.00000 -0.02435 2.20630 D5 1.15236 -0.00003 -0.02289 0.00000 -0.02289 1.12947 D6 -1.96619 -0.00004 -0.02520 0.00000 -0.02520 -1.99140 D7 -3.11760 -0.00001 -0.00263 0.00000 -0.00263 -3.12023 D8 0.01265 -0.00000 -0.00286 0.00000 -0.00286 0.00979 D9 0.00179 0.00000 -0.00039 0.00000 -0.00039 0.00140 D10 3.13204 0.00001 -0.00062 0.00000 -0.00062 3.13142 D11 3.13340 0.00001 0.00264 0.00000 0.00264 3.13604 D12 0.00115 0.00001 0.00305 0.00000 0.00304 0.00420 D13 0.01413 -0.00000 0.00041 0.00000 0.00041 0.01454 D14 -3.11812 -0.00000 0.00081 0.00000 0.00081 -3.11731 D15 -0.02949 -0.00000 0.00011 0.00000 0.00011 -0.02939 D16 3.12493 0.00001 0.00011 0.00000 0.00011 3.12504 D17 3.12342 -0.00000 0.00034 0.00000 0.00034 3.12375 D18 -0.00535 0.00001 0.00035 0.00000 0.00035 -0.00500 D19 0.04042 -0.00000 0.00016 0.00000 0.00016 0.04058 D20 3.13780 -0.00000 -0.00028 0.00000 -0.00028 3.13752 D21 -3.11372 -0.00001 0.00016 0.00000 0.00016 -3.11356 D22 -0.01634 -0.00001 -0.00028 0.00000 -0.00028 -0.01662 D23 -0.02465 0.00001 -0.00015 0.00000 -0.00015 -0.02479 D24 3.08246 0.00001 -0.00044 0.00000 -0.00044 3.08202 D25 -3.11938 0.00001 0.00035 0.00000 0.00035 -3.11903 D26 -0.01227 0.00001 0.00005 0.00000 0.00005 -0.01222 D27 2.51172 0.00001 0.00081 0.00000 0.00081 2.51253 D28 -0.67660 0.00001 0.00031 0.00000 0.00031 -0.67629 D29 -0.00251 -0.00000 -0.00014 0.00000 -0.00014 -0.00266 D30 3.12976 -0.00000 -0.00054 0.00000 -0.00054 3.12922 D31 -3.10962 -0.00000 0.00015 0.00000 0.00015 -3.10947 D32 0.02265 -0.00001 -0.00025 0.00000 -0.00025 0.02240 D33 3.09146 0.00003 0.00023 0.00000 0.00023 3.09168 D34 -0.06641 0.00004 0.00052 0.00000 0.00052 -0.06589 D35 3.11971 0.00001 -0.00263 0.00000 -0.00263 3.11708 D36 -0.02307 0.00001 -0.00278 0.00000 -0.00278 -0.02584 D37 -0.00648 0.00000 -0.00291 0.00000 -0.00291 -0.00938 D38 3.13393 0.00000 -0.00305 0.00000 -0.00305 3.13088 D39 3.14116 -0.00001 -0.00031 0.00000 -0.00031 3.14085 D40 0.00022 -0.00000 -0.00034 0.00000 -0.00034 -0.00013 D41 0.00071 -0.00000 -0.00017 0.00000 -0.00017 0.00055 D42 -3.14023 -0.00000 -0.00020 0.00000 -0.00020 -3.14043 D43 3.14106 0.00000 0.00013 0.00000 0.00013 3.14120 D44 0.00047 -0.00000 0.00004 0.00000 0.00004 0.00052 D45 -0.00170 0.00000 -0.00001 0.00000 -0.00001 -0.00171 D46 3.14090 -0.00000 -0.00010 0.00000 -0.00010 3.14079 D47 0.00043 0.00001 0.00025 0.00000 0.00025 0.00068 D48 3.14149 0.00001 0.00039 0.00000 0.00039 -3.14131 D49 3.14138 0.00000 0.00028 0.00000 0.00028 -3.14152 D50 -0.00075 0.00001 0.00042 0.00000 0.00042 -0.00032 D51 -3.13974 -0.00000 -0.00031 0.00000 -0.00031 -3.14005 D52 0.00250 -0.00000 -0.00034 0.00000 -0.00034 0.00215 D53 -0.00062 -0.00000 -0.00015 0.00000 -0.00015 -0.00077 D54 -3.14124 -0.00001 -0.00046 0.00000 -0.00046 3.14149 D55 3.14158 -0.00000 -0.00031 0.00000 -0.00031 3.14127 D56 0.00096 -0.00001 -0.00061 0.00000 -0.00061 0.00034 D57 -3.14067 0.00002 0.00187 0.00000 0.00187 -3.13881 D58 0.00035 0.00002 0.00201 0.00000 0.00201 0.00236 D59 -0.00036 -0.00000 -0.00003 0.00000 -0.00003 -0.00039 D60 -3.14088 -0.00000 0.00001 0.00000 0.00001 -3.14087 D61 3.14027 0.00001 0.00027 0.00000 0.00027 3.14054 D62 -0.00025 0.00000 0.00031 0.00000 0.00031 0.00006 D63 0.00154 0.00000 0.00011 0.00000 0.00011 0.00165 D64 -3.14109 0.00000 0.00021 0.00000 0.00021 -3.14089 D65 -3.14114 0.00000 0.00007 0.00000 0.00007 -3.14106 D66 -0.00058 0.00001 0.00017 0.00000 0.00017 -0.00041 D67 -1.06847 0.00001 -0.00047 0.00000 -0.00047 -1.06894 D68 1.06514 0.00001 -0.00045 0.00000 -0.00045 1.06469 D69 3.13995 0.00001 -0.00048 0.00000 -0.00048 3.13947 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.051075 0.001800 NO RMS Displacement 0.006827 0.001200 NO Predicted change in Energy=-6.599318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784195 -0.274888 -0.317036 2 6 0 0.394317 -0.151058 1.134284 3 6 0 1.151257 -0.768625 2.135548 4 6 0 0.788361 -0.682483 3.469939 5 6 0 -0.333958 0.059065 3.858830 6 6 0 -1.104949 0.667644 2.862203 7 6 0 -0.741053 0.558400 1.524744 8 1 0 -1.360799 1.029034 0.768772 9 1 0 -2.009109 1.200389 3.131591 10 7 0 -0.653329 0.104171 5.225878 11 6 0 -1.128773 1.173297 5.736466 12 6 0 -1.534370 1.250410 7.142046 13 6 0 -2.021411 2.453945 7.657942 14 6 0 -2.415255 2.542440 9.004886 15 6 0 -2.323381 1.437668 9.833186 16 6 0 -1.835493 0.230143 9.317938 17 6 0 -1.449336 0.138210 7.997299 18 1 0 -1.071482 -0.788172 7.586371 19 1 0 -1.765276 -0.632895 9.968017 20 1 0 -2.624397 1.498688 10.870011 21 8 0 -2.871873 3.786327 9.365735 22 6 0 -3.292767 3.984946 10.709446 23 1 0 -4.133716 3.331569 10.957708 24 1 0 -2.470608 3.807676 11.408254 25 1 0 -3.608038 5.023816 10.775389 26 8 0 -2.120255 3.553963 6.860487 27 1 0 -2.473548 4.276639 7.398824 28 1 0 -1.242713 2.089657 5.151187 29 1 0 1.372466 -1.176902 4.236555 30 1 0 2.035106 -1.336046 1.862457 31 1 0 0.140824 0.334085 -0.953863 32 1 0 1.816783 0.045639 -0.480221 33 1 0 0.709722 -1.310243 -0.662872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507868 0.000000 3 C 2.528573 1.398884 0.000000 4 C 3.808849 2.427544 1.385537 0.000000 5 C 4.335856 2.828018 2.420874 1.400260 0.000000 6 C 3.816384 2.429769 2.771526 2.403499 1.399307 7 C 2.532371 1.394581 2.390588 2.768154 2.421367 8 H 2.734994 2.146311 3.377881 3.852854 3.397602 9 H 4.676752 3.404718 3.854481 3.389030 2.153515 10 N 5.738820 4.231294 3.683536 2.404291 1.404583 11 C 6.511650 5.025317 4.683611 3.500924 2.323524 12 C 7.958655 6.463525 6.029437 4.755579 3.693210 13 C 8.883593 7.428318 7.137759 5.938970 4.797520 14 C 10.250466 8.780377 8.418490 7.162327 6.081188 15 C 10.752529 9.250991 8.728944 7.393841 6.446028 16 C 9.997527 8.490557 7.842508 6.474302 5.664427 17 C 8.619018 7.112223 6.476539 5.116426 4.286871 18 H 8.134546 6.647098 5.886631 4.518318 3.893111 19 H 10.602372 9.106638 8.358957 6.982015 6.312658 20 H 11.828529 10.325632 9.781979 8.435964 7.515004 21 O 11.118289 9.691635 9.445039 8.253968 7.117549 22 C 12.504044 11.062769 10.763713 9.531577 8.431965 23 H 12.818433 11.363601 11.071270 9.818662 8.691462 24 H 12.835244 11.376899 10.956437 9.685001 8.695468 25 H 13.054113 11.651141 11.438973 10.259619 9.121795 26 O 8.637868 7.269090 7.191148 6.156569 4.941166 27 H 9.532249 8.189848 8.142233 7.118221 5.907396 28 H 6.292924 4.882232 4.795304 3.825783 2.572805 29 H 4.679197 3.410751 2.151710 1.083203 2.140601 30 H 2.727824 2.150958 1.085235 2.136707 3.397691 31 H 1.091019 2.158698 3.432405 4.585056 4.843869 32 H 1.093438 2.160723 2.819255 4.146273 4.842853 33 H 1.094124 2.161703 2.884348 4.180956 4.838394 6 7 8 9 10 6 C 0.000000 7 C 1.390377 0.000000 8 H 2.139746 1.084932 0.000000 9 H 1.083463 2.145244 2.456131 0.000000 10 N 2.471523 3.729934 4.606699 2.725046 0.000000 11 C 2.918500 4.273994 4.975202 2.749746 1.276628 12 C 4.340631 5.715095 6.379479 4.038766 2.400375 13 C 5.199028 6.545878 7.065935 4.696745 3.648016 14 C 6.554718 7.917821 8.440134 6.038349 4.830160 15 C 7.118435 8.503357 9.124535 6.713154 5.078836 16 C 6.511652 7.876510 8.599523 6.264376 4.261260 17 C 5.173791 6.524737 7.283749 5.011655 2.883671 18 H 4.943510 6.218179 7.061558 4.967754 2.557939 19 H 7.253967 8.588194 9.356907 7.082168 4.926213 20 H 8.192945 9.579412 10.190794 7.768572 6.138894 21 O 7.425910 8.743057 9.153894 6.804116 5.968135 22 C 8.796037 10.129719 10.549261 8.174682 7.217795 23 H 9.044729 10.401030 10.807642 8.384747 7.441980 24 H 9.206510 10.546702 11.052199 8.689884 7.432377 25 H 9.373378 10.664613 11.006396 8.694989 7.983125 26 O 5.034676 6.272619 6.637849 4.410934 4.089607 27 H 5.956411 7.164611 7.466105 5.280937 5.044242 28 H 2.698249 3.968312 4.510480 2.336007 2.072464 29 H 3.380648 3.851253 4.935829 4.278727 2.593020 30 H 3.856709 3.377873 4.280411 4.939623 4.540320 31 H 4.028097 2.640363 2.388577 4.697193 6.234801 32 H 4.482767 3.290187 3.553038 5.386658 6.218074 33 H 4.430713 3.222148 3.436405 5.300308 6.207725 11 12 13 14 15 11 C 0.000000 12 C 1.464960 0.000000 13 C 2.475667 1.397087 0.000000 14 C 3.769901 2.432175 1.406131 0.000000 15 C 4.275522 2.810665 2.419853 1.383850 0.000000 16 C 3.770402 2.422009 2.781267 2.404338 1.400583 17 C 2.507096 1.405588 2.409369 2.780028 2.413095 18 H 2.696811 2.137173 3.379173 3.861462 3.401440 19 H 4.644727 3.403861 3.864018 3.381250 2.148696 20 H 5.356869 3.891982 3.404922 2.147522 1.081360 21 O 4.799783 3.628303 2.327034 1.373305 2.456736 22 C 6.108909 4.826592 3.643074 2.399244 2.862894 23 H 6.399154 5.064296 4.015035 2.718334 2.851091 24 H 6.396065 5.061292 4.012382 2.716627 2.849465 25 H 6.809111 5.633815 4.340519 3.273322 3.924098 26 O 2.813188 2.393510 1.362257 2.389279 3.654709 27 H 3.768631 3.179001 1.895728 2.364377 3.742783 28 H 1.093274 2.180118 2.650075 4.053500 4.849128 29 H 3.745580 4.773198 6.033849 7.135637 7.198440 30 H 5.595971 6.877861 8.025398 9.266211 9.498549 31 H 6.861243 8.318033 9.128650 10.516038 11.119830 32 H 6.971020 8.413124 9.314578 10.682295 11.200226 33 H 7.106305 8.515259 9.532269 10.866196 11.265787 16 17 18 19 20 16 C 0.000000 17 C 1.379005 0.000000 18 H 2.149186 1.081582 0.000000 19 H 1.082760 2.139662 2.485498 0.000000 20 H 2.154183 3.388826 4.292268 2.468872 0.000000 21 O 3.704431 4.147889 5.228153 4.595305 2.749070 22 C 4.261278 5.054835 6.121304 4.920102 2.579531 23 H 4.193985 5.115413 6.141290 4.722920 2.375960 24 H 4.191842 5.112982 6.138905 4.721277 2.375876 25 H 5.314639 6.020542 7.098110 6.003833 3.661016 26 O 4.143420 3.661945 4.525590 5.226140 4.533718 27 H 4.523742 4.305087 5.258637 5.586227 4.448473 28 H 4.601194 3.457049 3.773770 5.557627 5.912972 29 H 6.171809 4.882139 4.164764 6.556754 8.193682 30 H 8.545097 7.207708 6.535614 8.979835 10.530086 31 H 10.460713 9.093419 8.698548 11.129049 12.198637 32 H 10.458350 9.085398 8.608555 11.066040 12.274494 33 H 10.414772 9.042019 8.455487 10.936189 12.329389 21 22 23 24 25 21 O 0.000000 22 C 1.422027 0.000000 23 H 2.081689 1.093495 0.000000 24 H 2.081671 1.093482 1.787624 0.000000 25 H 2.015054 1.087656 1.781370 1.781366 0.000000 26 O 2.625869 4.046605 4.570634 4.568293 4.438516 27 H 2.065868 3.422927 4.039179 4.036764 3.639579 28 H 4.826517 6.220055 6.604235 6.603802 6.770207 29 H 8.304008 9.503020 9.788679 9.541934 10.296149 30 H 10.325519 11.617590 11.940041 11.742299 12.318007 31 H 11.291077 12.694531 13.005465 13.103715 13.176604 32 H 11.529055 12.916435 13.305337 13.185996 13.449896 33 H 11.805753 13.167709 13.418017 13.491467 13.769429 26 27 28 29 30 26 O 0.000000 27 H 0.967927 0.000000 28 H 2.415777 3.368934 0.000000 29 H 6.439348 7.384637 4.283237 0.000000 30 H 8.133850 9.081935 5.770207 2.469972 0.000000 31 H 8.748952 9.599273 6.501372 5.544408 3.782763 32 H 9.038507 9.919055 6.726907 4.892853 2.728527 33 H 9.395223 10.312002 7.012461 4.945847 2.852121 31 32 33 31 H 0.000000 32 H 1.765326 0.000000 33 H 1.764124 1.759932 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.538697 -0.730983 -0.060633 2 6 0 5.082451 -0.341633 -0.022958 3 6 0 4.640888 0.842711 -0.622315 4 6 0 3.309476 1.222910 -0.572263 5 6 0 2.357069 0.409432 0.053757 6 6 0 2.792821 -0.769642 0.668547 7 6 0 4.134752 -1.131167 0.627702 8 1 0 4.450939 -2.044002 1.121499 9 1 0 2.085436 -1.388574 1.207456 10 7 0 1.024176 0.851870 0.076080 11 6 0 0.069548 0.011247 -0.032626 12 6 0 -1.336128 0.416106 0.046568 13 6 0 -2.342720 -0.540262 -0.108299 14 6 0 -3.696169 -0.166317 -0.033831 15 6 0 -4.044337 1.153683 0.192932 16 6 0 -3.036753 2.113985 0.348577 17 6 0 -1.708065 1.751742 0.277695 18 1 0 -0.920018 2.482929 0.396718 19 1 0 -3.311928 3.145957 0.526570 20 1 0 -5.083169 1.448241 0.251270 21 8 0 -4.568187 -1.213362 -0.204849 22 6 0 -5.963223 -0.942893 -0.151181 23 1 0 -6.247672 -0.541597 0.825437 24 1 0 -6.257246 -0.241398 -0.936774 25 1 0 -6.460849 -1.896744 -0.310966 26 8 0 -2.022683 -1.845294 -0.332382 27 1 0 -2.849952 -2.341467 -0.411875 28 1 0 0.255638 -1.052162 -0.205200 29 1 0 2.979863 2.149479 -1.026305 30 1 0 5.356124 1.483306 -1.128091 31 1 0 6.696638 -1.718363 0.375782 32 1 0 6.917953 -0.753605 -1.085942 33 1 0 7.156122 -0.019353 0.495675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4480799 0.1477694 0.1365190 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7240507326 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000309 -0.000010 -0.000010 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046718307 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0041 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 0.000001490 0.000014378 0.000013940 2 6 -0.000100449 0.000097217 -0.000050521 3 6 0.000037193 -0.000043402 0.000111474 4 6 0.000073841 -0.000059073 -0.000060934 5 6 -0.000075428 0.000048949 0.000031092 6 6 0.000011383 -0.000028821 0.000075886 7 6 0.000086658 -0.000060898 -0.000078785 8 1 -0.000006391 0.000020077 -0.000013848 9 1 0.000005817 0.000006708 -0.000007293 10 7 -0.000016084 -0.000012259 -0.000037833 11 6 -0.000006586 0.000001619 0.000029706 12 6 0.000012965 -0.000000491 -0.000052309 13 6 -0.000013557 0.000007512 0.000009137 14 6 -0.000007492 0.000022790 -0.000011454 15 6 -0.000006493 -0.000009183 0.000010944 16 6 0.000000407 -0.000002327 -0.000009627 17 6 0.000014170 -0.000007622 0.000029507 18 1 -0.000000612 -0.000001044 -0.000003192 19 1 0.000002026 -0.000001022 0.000000128 20 1 0.000002492 0.000003295 0.000000430 21 8 0.000003385 -0.000014713 0.000008073 22 6 0.000001259 0.000006507 -0.000010987 23 1 0.000001200 -0.000002891 0.000003620 24 1 0.000002583 -0.000000631 0.000002070 25 1 -0.000004586 -0.000000130 0.000002804 26 8 0.000003600 -0.000001548 -0.000003343 27 1 -0.000000515 -0.000002130 0.000002749 28 1 0.000015155 0.000004971 -0.000001154 29 1 0.000003066 0.000005618 0.000009136 30 1 -0.000007395 0.000017286 0.000005872 31 1 -0.000016383 0.000014239 -0.000042001 32 1 -0.000017445 -0.000016152 0.000016860 33 1 0.000000727 -0.000006830 0.000019855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111474 RMS 0.000031443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104598 RMS 0.000017093 Search for a local minimum. Step number 40 out of a maximum of 167 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 33 34 35 37 38 39 40 DE= -8.70D-07 DEPred=-6.60D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.79D-02 DXMaxT set to 5.56D-01 ITU= 0 1 -1 1 -1 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00281 0.00659 0.00786 0.01181 Eigenvalues --- 0.01332 0.02087 0.02251 0.02568 0.02642 Eigenvalues --- 0.02691 0.02761 0.02776 0.02827 0.02841 Eigenvalues --- 0.02847 0.02847 0.02857 0.02868 0.02875 Eigenvalues --- 0.02888 0.02894 0.02906 0.03048 0.03375 Eigenvalues --- 0.04824 0.06865 0.07139 0.10236 0.10641 Eigenvalues --- 0.14923 0.15703 0.15756 0.15925 0.15955 Eigenvalues --- 0.15996 0.16002 0.16011 0.16031 0.16084 Eigenvalues --- 0.16126 0.16220 0.16587 0.16813 0.17605 Eigenvalues --- 0.19343 0.21362 0.21864 0.22074 0.22597 Eigenvalues --- 0.23154 0.23638 0.24475 0.24955 0.25081 Eigenvalues --- 0.25495 0.26065 0.26888 0.31175 0.31360 Eigenvalues --- 0.31918 0.32081 0.32128 0.32205 0.32476 Eigenvalues --- 0.32815 0.32998 0.33201 0.33231 0.33253 Eigenvalues --- 0.33271 0.33344 0.34017 0.34638 0.38263 Eigenvalues --- 0.42144 0.45660 0.47082 0.49854 0.50474 Eigenvalues --- 0.50639 0.51270 0.52345 0.52726 0.53455 Eigenvalues --- 0.54644 0.55760 0.56609 0.56986 0.57192 Eigenvalues --- 0.57696 0.61975 0.81557 Eigenvalue 1 is 3.48D-06 Eigenvector: D6 D4 D2 D5 D3 1 0.42322 0.42238 0.41310 0.39818 0.39733 D1 D12 D8 D7 D11 1 0.38805 -0.03350 0.03340 0.03059 -0.03056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.27696087D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60903 0.00739 0.63299 -0.31807 0.06866 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02129846 RMS(Int)= 0.00077812 Iteration 2 RMS(Cart)= 0.00080711 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 -0.00002 -0.00003 -0.00003 -0.00006 2.84939 R2 2.06173 0.00004 0.00003 0.00006 0.00008 2.06181 R3 2.06630 -0.00002 0.00058 -0.00001 0.00057 2.06687 R4 2.06760 0.00000 -0.00060 -0.00001 -0.00061 2.06699 R5 2.64351 0.00010 0.00001 0.00021 0.00022 2.64373 R6 2.63538 -0.00010 0.00000 -0.00020 -0.00020 2.63518 R7 2.61829 -0.00005 0.00004 -0.00016 -0.00012 2.61816 R8 2.05080 -0.00002 -0.00003 -0.00001 -0.00004 2.05075 R9 2.64611 0.00006 -0.00001 0.00017 0.00015 2.64626 R10 2.04696 0.00001 -0.00001 0.00001 0.00000 2.04696 R11 2.64431 -0.00002 -0.00001 -0.00009 -0.00009 2.64421 R12 2.65428 -0.00003 0.00006 -0.00007 -0.00001 2.65427 R13 2.62743 0.00006 0.00004 0.00013 0.00017 2.62760 R14 2.04745 -0.00000 -0.00001 -0.00001 -0.00002 2.04743 R15 2.05022 0.00002 0.00001 0.00003 0.00003 2.05026 R16 2.41248 0.00000 -0.00001 0.00002 0.00001 2.41249 R17 2.76837 -0.00002 -0.00011 -0.00002 -0.00013 2.76825 R18 2.06599 0.00000 0.00002 -0.00000 0.00001 2.06600 R19 2.64011 0.00002 0.00002 0.00002 0.00004 2.64015 R20 2.65618 0.00002 0.00005 0.00000 0.00006 2.65623 R21 2.65720 0.00000 0.00001 -0.00001 0.00000 2.65720 R22 2.57429 -0.00000 0.00002 -0.00001 0.00001 2.57431 R23 2.61510 0.00001 0.00002 0.00001 0.00003 2.61513 R24 2.59517 -0.00001 -0.00006 0.00002 -0.00005 2.59512 R25 2.64672 0.00001 0.00002 -0.00001 0.00001 2.64673 R26 2.04347 -0.00000 -0.00000 -0.00000 -0.00000 2.04347 R27 2.60594 -0.00000 -0.00001 -0.00000 -0.00002 2.60592 R28 2.04612 0.00000 -0.00000 0.00000 0.00000 2.04612 R29 2.04389 0.00000 -0.00000 0.00000 0.00000 2.04389 R30 2.68724 -0.00000 -0.00006 0.00002 -0.00004 2.68720 R31 2.06641 0.00000 0.00001 -0.00000 0.00000 2.06641 R32 2.06638 0.00000 0.00002 -0.00000 0.00002 2.06640 R33 2.05537 0.00000 -0.00000 0.00000 0.00000 2.05537 R34 1.82912 0.00000 -0.00000 0.00000 -0.00000 1.82911 A1 1.94282 0.00004 0.00019 0.00015 0.00035 1.94316 A2 1.94308 -0.00002 -0.00064 -0.00010 -0.00074 1.94234 A3 1.94372 -0.00004 0.00041 -0.00007 0.00034 1.94407 A4 1.88194 0.00000 -0.00121 0.00006 -0.00114 1.88080 A5 1.87921 0.00000 0.00119 0.00010 0.00128 1.88050 A6 1.86973 0.00001 0.00005 -0.00014 -0.00009 1.86963 A7 2.10919 -0.00001 0.00011 -0.00023 -0.00011 2.10908 A8 2.11972 0.00001 -0.00005 0.00023 0.00019 2.11991 A9 2.05411 0.00001 -0.00001 -0.00000 -0.00001 2.05410 A10 2.11784 0.00001 0.00002 0.00003 0.00005 2.11789 A11 2.08449 -0.00000 -0.00003 0.00000 -0.00003 2.08447 A12 2.08079 -0.00001 0.00001 -0.00003 -0.00003 2.08076 A13 2.10636 -0.00002 -0.00002 -0.00003 -0.00004 2.10632 A14 2.10830 0.00002 0.00001 0.00006 0.00008 2.10837 A15 2.06845 0.00000 0.00002 -0.00004 -0.00002 2.06843 A16 2.06477 -0.00000 -0.00001 -0.00003 -0.00003 2.06474 A17 2.05959 -0.00000 0.00002 -0.00009 -0.00006 2.05952 A18 2.15790 0.00000 -0.00006 0.00012 0.00006 2.15795 A19 2.10220 0.00002 0.00002 0.00004 0.00006 2.10226 A20 2.09043 -0.00000 0.00002 0.00002 0.00004 2.09047 A21 2.09003 -0.00002 -0.00006 -0.00007 -0.00013 2.08991 A22 2.12043 -0.00001 -0.00002 -0.00002 -0.00004 2.12039 A23 2.08363 0.00001 0.00007 -0.00001 0.00006 2.08369 A24 2.07908 0.00000 -0.00005 0.00002 -0.00002 2.07906 A25 2.09536 -0.00001 -0.00010 0.00003 -0.00007 2.09530 A26 2.13050 0.00000 0.00003 -0.00001 0.00002 2.13051 A27 2.12544 -0.00001 -0.00003 -0.00001 -0.00004 2.12541 A28 2.02714 0.00000 -0.00000 0.00002 0.00002 2.02716 A29 2.08997 0.00000 0.00002 0.00000 0.00002 2.08999 A30 2.12398 0.00000 0.00002 0.00001 0.00003 2.12401 A31 2.06923 -0.00001 -0.00004 -0.00001 -0.00005 2.06918 A32 2.10085 0.00000 0.00003 0.00000 0.00003 2.10089 A33 2.09990 -0.00000 -0.00001 -0.00001 -0.00002 2.09987 A34 2.08244 0.00000 -0.00002 0.00001 -0.00001 2.08243 A35 2.09962 -0.00000 -0.00001 0.00000 -0.00001 2.09961 A36 1.98431 0.00001 0.00003 0.00000 0.00003 1.98434 A37 2.19926 -0.00001 -0.00002 -0.00000 -0.00002 2.19923 A38 2.08429 -0.00000 -0.00000 -0.00000 -0.00001 2.08428 A39 2.10641 -0.00000 -0.00002 -0.00000 -0.00002 2.10639 A40 2.09249 0.00000 0.00002 0.00000 0.00003 2.09252 A41 2.10288 0.00000 0.00001 0.00001 0.00001 2.10290 A42 2.08165 -0.00000 -0.00000 0.00000 0.00000 2.08165 A43 2.09865 -0.00000 -0.00001 -0.00001 -0.00002 2.09864 A44 2.10950 0.00000 0.00002 0.00000 0.00002 2.10952 A45 2.05747 -0.00000 -0.00002 -0.00001 -0.00003 2.05744 A46 2.11622 0.00000 0.00001 0.00000 0.00001 2.11623 A47 2.06373 0.00000 0.00002 0.00002 0.00004 2.06377 A48 1.93767 0.00000 0.00004 -0.00000 0.00004 1.93771 A49 1.93766 -0.00000 -0.00002 0.00000 -0.00002 1.93764 A50 1.85094 0.00001 0.00003 0.00001 0.00004 1.85098 A51 1.91375 -0.00000 -0.00005 0.00000 -0.00004 1.91371 A52 1.91137 -0.00000 -0.00005 0.00000 -0.00004 1.91133 A53 1.91138 0.00000 0.00004 -0.00001 0.00003 1.91141 A54 1.87947 -0.00001 0.00001 -0.00003 -0.00003 1.87945 D1 -3.05637 -0.00001 -0.07873 0.00009 -0.07865 -3.13502 D2 0.10594 -0.00000 -0.08362 -0.00000 -0.08362 0.02232 D3 -0.95601 0.00001 -0.08056 0.00020 -0.08037 -1.03638 D4 2.20630 0.00002 -0.08545 0.00011 -0.08534 2.12096 D5 1.12947 -0.00001 -0.08065 -0.00009 -0.08075 1.04873 D6 -1.99140 -0.00001 -0.08554 -0.00018 -0.08572 -2.07712 D7 -3.12023 0.00001 -0.00597 -0.00009 -0.00606 -3.12628 D8 0.00979 0.00001 -0.00653 -0.00004 -0.00658 0.00322 D9 0.00140 0.00001 -0.00126 -0.00000 -0.00126 0.00014 D10 3.13142 0.00001 -0.00182 0.00004 -0.00178 3.12964 D11 3.13604 -0.00001 0.00597 0.00005 0.00602 -3.14112 D12 0.00420 -0.00001 0.00648 0.00005 0.00653 0.01073 D13 0.01454 -0.00000 0.00123 -0.00003 0.00120 0.01574 D14 -3.11731 -0.00001 0.00174 -0.00003 0.00171 -3.11560 D15 -0.02939 -0.00000 0.00045 0.00002 0.00047 -0.02892 D16 3.12504 0.00000 -0.00053 0.00007 -0.00046 3.12458 D17 3.12375 -0.00000 0.00101 -0.00002 0.00099 3.12474 D18 -0.00500 0.00000 0.00003 0.00003 0.00006 -0.00495 D19 0.04058 -0.00000 0.00043 -0.00001 0.00042 0.04100 D20 3.13752 0.00000 -0.00051 0.00004 -0.00047 3.13705 D21 -3.11356 -0.00001 0.00138 -0.00006 0.00133 -3.11223 D22 -0.01662 -0.00000 0.00045 -0.00001 0.00044 -0.01618 D23 -0.02479 0.00000 -0.00046 -0.00002 -0.00048 -0.02527 D24 3.08202 0.00001 -0.00133 -0.00001 -0.00133 3.08068 D25 -3.11903 -0.00000 0.00054 -0.00007 0.00046 -3.11857 D26 -0.01222 0.00000 -0.00034 -0.00006 -0.00039 -0.01261 D27 2.51253 -0.00000 0.00037 0.00048 0.00085 2.51338 D28 -0.67629 0.00000 -0.00062 0.00053 -0.00009 -0.67638 D29 -0.00266 0.00000 -0.00039 0.00004 -0.00034 -0.00300 D30 3.12922 0.00000 -0.00089 0.00004 -0.00085 3.12837 D31 -3.10947 -0.00000 0.00048 0.00003 0.00051 -3.10896 D32 0.02240 -0.00000 -0.00002 0.00003 0.00000 0.02240 D33 3.09168 0.00001 0.00041 0.00015 0.00056 3.09224 D34 -0.06589 0.00001 0.00040 0.00004 0.00045 -0.06544 D35 3.11708 0.00002 0.00178 0.00021 0.00198 3.11906 D36 -0.02584 0.00002 0.00190 0.00022 0.00212 -0.02372 D37 -0.00938 0.00002 0.00178 0.00031 0.00209 -0.00729 D38 3.13088 0.00002 0.00191 0.00032 0.00223 3.13311 D39 3.14085 -0.00000 0.00004 -0.00001 0.00003 3.14088 D40 -0.00013 -0.00000 0.00010 0.00002 0.00012 -0.00001 D41 0.00055 -0.00000 -0.00009 -0.00002 -0.00011 0.00044 D42 -3.14043 -0.00000 -0.00003 0.00001 -0.00002 -3.14045 D43 3.14120 -0.00000 -0.00012 -0.00002 -0.00014 3.14106 D44 0.00052 -0.00000 -0.00011 -0.00001 -0.00012 0.00040 D45 -0.00171 0.00000 0.00001 -0.00001 0.00000 -0.00171 D46 3.14079 0.00000 0.00002 0.00001 0.00003 3.14082 D47 0.00068 0.00000 0.00012 0.00003 0.00016 0.00084 D48 -3.14131 0.00000 0.00012 0.00003 0.00015 -3.14116 D49 -3.14152 0.00000 0.00006 0.00001 0.00007 -3.14145 D50 -0.00032 0.00000 0.00006 0.00000 0.00006 -0.00026 D51 -3.14005 -0.00000 -0.00001 -0.00006 -0.00007 -3.14012 D52 0.00215 -0.00000 0.00005 -0.00003 0.00001 0.00217 D53 -0.00077 -0.00000 -0.00008 -0.00002 -0.00010 -0.00087 D54 3.14149 -0.00000 -0.00018 -0.00003 -0.00022 3.14127 D55 3.14127 -0.00000 -0.00007 -0.00001 -0.00009 3.14119 D56 0.00034 -0.00000 -0.00017 -0.00003 -0.00020 0.00014 D57 -3.13881 0.00000 -0.00015 0.00021 0.00005 -3.13875 D58 0.00236 0.00000 -0.00016 0.00020 0.00004 0.00240 D59 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00039 D60 -3.14087 -0.00000 -0.00006 -0.00001 -0.00008 -3.14095 D61 3.14054 0.00000 0.00010 0.00001 0.00011 3.14066 D62 0.00006 0.00000 0.00004 0.00000 0.00004 0.00010 D63 0.00165 0.00000 0.00003 0.00002 0.00005 0.00170 D64 -3.14089 0.00000 0.00002 0.00001 0.00003 -3.14086 D65 -3.14106 0.00000 0.00010 0.00003 0.00012 -3.14094 D66 -0.00041 0.00000 0.00009 0.00002 0.00010 -0.00031 D67 -1.06894 0.00001 0.00079 0.00006 0.00086 -1.06808 D68 1.06469 0.00000 0.00075 0.00006 0.00081 1.06550 D69 3.13947 0.00001 0.00081 0.00005 0.00086 3.14033 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.155444 0.001800 NO RMS Displacement 0.021303 0.001200 NO Predicted change in Energy=-5.108297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787495 -0.271034 -0.316274 2 6 0 0.392558 -0.153126 1.134136 3 6 0 1.145500 -0.775843 2.135387 4 6 0 0.782065 -0.689334 3.469541 5 6 0 -0.337036 0.057257 3.858345 6 6 0 -1.104565 0.670077 2.861714 7 6 0 -0.740150 0.560513 1.524328 8 1 0 -1.357757 1.033898 0.768296 9 1 0 -2.007034 1.205836 3.130759 10 7 0 -0.657502 0.102007 5.225144 11 6 0 -1.129032 1.172497 5.736522 12 6 0 -1.535001 1.249874 7.141909 13 6 0 -2.019848 2.454186 7.658114 14 6 0 -2.414009 2.542976 9.004946 15 6 0 -2.324456 1.437753 9.832925 16 6 0 -1.838713 0.229471 9.317411 17 6 0 -1.452375 0.137220 7.996858 18 1 0 -1.076191 -0.789751 7.585723 19 1 0 -1.770240 -0.633895 9.967243 20 1 0 -2.625542 1.499059 10.869711 21 8 0 -2.868452 3.787554 9.366066 22 6 0 -3.289391 3.986546 10.709687 23 1 0 -4.131062 3.334039 10.957796 24 1 0 -2.467541 3.808354 11.408638 25 1 0 -3.603621 5.025731 10.775657 26 8 0 -2.116312 3.554673 6.861003 27 1 0 -2.468409 4.277819 7.399487 28 1 0 -1.239004 2.089866 5.152051 29 1 0 1.362687 -1.188022 4.236041 30 1 0 2.026271 -1.347986 1.862292 31 1 0 0.099255 0.277722 -0.960953 32 1 0 1.792572 0.124859 -0.487595 33 1 0 0.791979 -1.314291 -0.644906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507835 0.000000 3 C 2.528565 1.399000 0.000000 4 C 3.808858 2.427622 1.385472 0.000000 5 C 4.335873 2.828053 2.420858 1.400341 0.000000 6 C 3.816436 2.429725 2.771466 2.403502 1.399258 7 C 2.532388 1.394475 2.390589 2.768232 2.421446 8 H 2.735187 2.146269 3.377928 3.852933 3.397661 9 H 4.676812 3.404603 3.854385 3.389028 2.153487 10 N 5.738858 4.231320 3.683481 2.404312 1.404578 11 C 6.511006 5.025383 4.683769 3.501130 2.323481 12 C 7.958118 6.463531 6.029417 4.755588 3.693135 13 C 8.882503 7.428329 7.138138 5.939409 4.797433 14 C 10.249558 8.780401 8.418759 7.162642 6.081128 15 C 10.752229 9.251054 8.728842 7.393757 6.446023 16 C 9.997768 8.490639 7.842044 6.473814 5.664459 17 C 8.619272 7.112316 6.476069 5.115908 4.286918 18 H 8.135352 6.647218 5.885768 4.517318 3.893215 19 H 10.603038 9.106735 8.358209 6.981223 6.312717 20 H 11.828284 10.325699 9.781837 8.435838 7.515005 21 O 11.116915 9.691637 9.445587 8.254563 7.117455 22 C 12.502792 11.062767 10.764164 9.532068 8.431880 23 H 12.817699 11.363440 11.071049 9.818367 8.691038 24 H 12.833948 11.377121 10.957285 9.685990 8.695786 25 H 13.052531 11.651135 11.439698 10.260388 9.121706 26 O 8.636054 7.269058 7.191955 6.157450 4.941021 27 H 9.530265 8.189813 8.143131 7.119176 5.907248 28 H 6.291513 4.882280 4.795666 3.826162 2.572688 29 H 4.679240 3.410861 2.151699 1.083205 2.140662 30 H 2.727735 2.151027 1.085213 2.136614 3.397669 31 H 1.091063 2.158947 3.433940 4.585924 4.844026 32 H 1.093738 2.160399 2.847807 4.164487 4.840144 33 H 1.093802 2.161673 2.853933 4.161652 4.840980 6 7 8 9 10 6 C 0.000000 7 C 1.390468 0.000000 8 H 2.139829 1.084950 0.000000 9 H 1.083454 2.145240 2.456085 0.000000 10 N 2.471512 3.730026 4.606763 2.725091 0.000000 11 C 2.918484 4.274146 4.975418 2.749909 1.276635 12 C 4.340681 5.715262 6.379733 4.039069 2.400332 13 C 5.198677 6.545758 7.065774 4.696326 3.648023 14 C 6.554518 7.917803 8.440106 6.038183 4.830171 15 C 7.118655 8.503667 9.124971 6.713685 5.078839 16 C 6.512230 7.877091 8.600336 6.265484 4.261239 17 C 5.174419 6.525341 7.284579 5.012834 2.883654 18 H 4.944509 6.219055 7.062739 4.969461 2.557904 19 H 7.254793 8.588976 9.358007 7.083657 4.926180 20 H 8.193205 9.579757 10.191282 7.769164 6.138898 21 O 7.425400 8.742786 9.153494 6.803408 5.968148 22 C 8.795631 10.129518 10.548961 8.174163 7.217804 23 H 9.044497 10.401012 10.807764 8.384704 7.441435 24 H 9.206324 10.546654 11.051972 8.689559 7.432957 25 H 9.372701 10.664180 11.005722 8.693973 7.983162 26 O 5.033770 6.272073 6.637076 4.409500 4.089628 27 H 5.955440 7.163988 7.465203 5.279393 5.044260 28 H 2.698059 3.968394 4.510707 2.336023 2.072455 29 H 3.380626 3.851322 4.935889 4.278694 2.593003 30 H 3.856624 3.377821 4.280402 4.939490 4.540252 31 H 4.026898 2.638408 2.384322 4.694673 6.234689 32 H 4.461898 3.263788 3.511153 5.357052 6.216009 33 H 4.453198 3.250829 3.483174 5.333025 6.210023 11 12 13 14 15 11 C 0.000000 12 C 1.464893 0.000000 13 C 2.475640 1.397108 0.000000 14 C 3.769878 2.432216 1.406131 0.000000 15 C 4.275502 2.810712 2.419861 1.383866 0.000000 16 C 3.770374 2.422039 2.781265 2.404352 1.400588 17 C 2.507084 1.405619 2.409379 2.780045 2.413101 18 H 2.696805 2.137182 3.379180 3.861479 3.401449 19 H 4.644696 3.403885 3.864017 3.381267 2.148703 20 H 5.356848 3.892028 3.404921 2.147524 1.081358 21 O 4.799760 3.628331 2.327037 1.373280 2.456715 22 C 6.108878 4.826624 3.643071 2.399235 2.862893 23 H 6.398918 5.064017 4.014881 2.718028 2.850449 24 H 6.396268 5.061662 4.012559 2.716943 2.850104 25 H 6.809104 5.633863 4.340537 3.273326 3.924104 26 O 2.813172 2.393518 1.362264 2.389278 3.654722 27 H 3.768608 3.179001 1.895715 2.364347 3.742769 28 H 1.093282 2.180077 2.650055 4.053485 4.849127 29 H 3.745952 4.773259 6.034716 7.136262 7.198252 30 H 5.596287 6.877928 8.026153 9.266779 9.498429 31 H 6.867713 8.322995 9.138703 10.524591 11.123302 32 H 6.955066 8.399270 9.290472 10.660720 11.188688 33 H 7.113158 8.521988 9.541904 10.875501 11.272571 16 17 18 19 20 16 C 0.000000 17 C 1.378996 0.000000 18 H 2.149185 1.081582 0.000000 19 H 1.082760 2.139644 2.485484 0.000000 20 H 2.154202 3.388836 4.292285 2.468903 0.000000 21 O 3.704414 4.147884 5.228149 4.595290 2.749029 22 C 4.261281 5.054838 6.121308 4.920114 2.579515 23 H 4.193337 5.114897 6.140746 4.722201 2.375185 24 H 4.192500 5.113514 6.139470 4.722014 2.376604 25 H 5.314649 6.020559 7.098128 6.003848 3.660998 26 O 4.143425 3.661962 4.525604 5.226145 4.533719 27 H 4.523724 4.305083 5.258633 5.586211 4.448444 28 H 4.601190 3.457062 3.773787 5.557622 5.912966 29 H 6.170784 4.881043 4.162586 6.555072 8.193409 30 H 8.544313 7.206921 6.534108 8.978511 10.529892 31 H 10.459580 9.092286 8.692920 11.124366 12.201672 32 H 10.456353 9.083819 8.616541 11.071268 12.263627 33 H 10.418806 9.045667 8.456268 10.938264 12.336158 21 22 23 24 25 21 O 0.000000 22 C 1.422007 0.000000 23 H 2.081698 1.093496 0.000000 24 H 2.081649 1.093491 1.787607 0.000000 25 H 2.015070 1.087657 1.781346 1.781390 0.000000 26 O 2.625889 4.046604 4.570735 4.568227 4.438539 27 H 2.065872 3.422905 4.039394 4.036544 3.639589 28 H 4.826506 6.220032 6.604441 6.603588 6.770204 29 H 8.305182 9.504003 9.788376 9.543614 10.297647 30 H 10.326602 11.618515 11.939946 11.743718 12.319417 31 H 11.303695 12.705988 13.011273 13.117186 13.191016 32 H 11.499353 12.888681 13.281011 13.161955 13.416345 33 H 11.817239 13.178894 13.433764 13.496440 13.782106 26 27 28 29 30 26 O 0.000000 27 H 0.967925 0.000000 28 H 2.415748 3.368908 0.000000 29 H 6.441041 7.386481 4.283973 0.000000 30 H 8.135365 9.083631 5.770907 2.469943 0.000000 31 H 8.765280 9.617205 6.514877 5.545575 3.785106 32 H 9.002493 9.879732 6.697561 4.921503 2.783138 33 H 9.407637 10.325410 7.022670 4.915821 2.794755 31 32 33 31 H 0.000000 32 H 1.764867 0.000000 33 H 1.764726 1.759854 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.537734 -0.733532 -0.065685 2 6 0 5.082581 -0.340916 -0.021542 3 6 0 4.641255 0.844939 -0.618351 4 6 0 3.309788 1.224746 -0.568589 5 6 0 2.357033 0.409690 0.055027 6 6 0 2.792687 -0.770248 0.668112 7 6 0 4.134801 -1.131473 0.627529 8 1 0 4.450962 -2.044663 1.120724 9 1 0 2.085319 -1.389856 1.206249 10 7 0 1.024141 0.852099 0.077685 11 6 0 0.069589 0.011588 -0.032616 12 6 0 -1.336086 0.416296 0.046129 13 6 0 -2.342566 -0.540319 -0.108133 14 6 0 -3.696079 -0.166515 -0.034121 15 6 0 -4.044462 1.153656 0.191408 16 6 0 -3.037018 2.114223 0.346377 17 6 0 -1.708277 1.752099 0.276061 18 1 0 -0.920342 2.483486 0.394602 19 1 0 -3.312348 3.146333 0.523332 20 1 0 -5.083347 1.448131 0.249187 21 8 0 -4.567937 -1.213804 -0.204264 22 6 0 -5.963003 -0.943505 -0.151031 23 1 0 -6.247534 -0.540527 0.824870 24 1 0 -6.257162 -0.243423 -0.937847 25 1 0 -6.460497 -1.897714 -0.309097 26 8 0 -2.022320 -1.845500 -0.331081 27 1 0 -2.849523 -2.341833 -0.410247 28 1 0 0.255842 -1.051602 -0.206409 29 1 0 2.980420 2.152588 -1.020207 30 1 0 5.356890 1.487185 -1.121415 31 1 0 6.707540 -1.685475 0.439674 32 1 0 6.890535 -0.835129 -1.095963 33 1 0 7.168453 0.017859 0.418058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4476750 0.1477864 0.1365153 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7255573512 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 -0.000017 -0.000003 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046717531 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0041 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 0.000006815 0.000001958 0.000003369 2 6 -0.000114718 0.000105580 -0.000040955 3 6 0.000023523 -0.000029041 0.000085606 4 6 0.000056784 -0.000043123 -0.000072000 5 6 -0.000082177 0.000055609 0.000011354 6 6 0.000008634 -0.000021347 0.000074491 7 6 0.000061431 -0.000045298 -0.000049378 8 1 0.000006277 0.000006025 0.000001627 9 1 -0.000000502 0.000001906 -0.000000393 10 7 -0.000000270 -0.000009887 -0.000026122 11 6 0.000006502 0.000004794 -0.000005129 12 6 -0.000007342 -0.000002783 0.000005952 13 6 -0.000006606 0.000001759 -0.000003214 14 6 0.000003485 -0.000005117 -0.000000733 15 6 -0.000000776 0.000000441 -0.000000454 16 6 -0.000000477 0.000000579 -0.000002981 17 6 0.000008490 0.000001948 0.000006629 18 1 -0.000000369 -0.000000666 -0.000001211 19 1 0.000000587 -0.000000756 0.000000597 20 1 -0.000000179 0.000000134 0.000000739 21 8 -0.000003022 0.000002819 -0.000004212 22 6 0.000000265 -0.000000631 0.000005828 23 1 -0.000000358 -0.000000475 -0.000000831 24 1 -0.000000167 -0.000000514 0.000000326 25 1 0.000001274 0.000000854 0.000000232 26 8 -0.000000740 -0.000003567 -0.000000358 27 1 0.000000220 0.000001856 0.000002027 28 1 0.000011125 0.000001514 0.000002100 29 1 0.000000034 0.000002884 0.000002110 30 1 0.000008062 0.000003680 -0.000000327 31 1 0.000003324 -0.000005526 0.000012016 32 1 0.000005468 -0.000012446 -0.000003814 33 1 0.000005402 -0.000013163 -0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114718 RMS 0.000026884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061117 RMS 0.000012684 Search for a local minimum. Step number 41 out of a maximum of 167 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 31 32 33 34 35 37 38 39 40 41 DE= 7.76D-07 DEPred=-5.11D-07 R=-1.52D+00 Trust test=-1.52D+00 RLast= 2.02D-01 DXMaxT set to 2.78D-01 ITU= -1 0 1 -1 1 -1 0 0 0 0 0 0 1 1 1 -1 1 1 1 1 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- -0.00375 0.00002 0.00163 0.00396 0.00767 Eigenvalues --- 0.00829 0.01715 0.02089 0.02270 0.02642 Eigenvalues --- 0.02678 0.02735 0.02775 0.02803 0.02827 Eigenvalues --- 0.02840 0.02847 0.02856 0.02868 0.02876 Eigenvalues --- 0.02887 0.02892 0.02905 0.03030 0.03249 Eigenvalues --- 0.03372 0.05149 0.06827 0.09362 0.10285 Eigenvalues --- 0.10646 0.15518 0.15687 0.15733 0.15924 Eigenvalues --- 0.15992 0.15999 0.16008 0.16010 0.16073 Eigenvalues --- 0.16087 0.16201 0.16235 0.16636 0.16823 Eigenvalues --- 0.18235 0.20201 0.21842 0.22072 0.22745 Eigenvalues --- 0.23161 0.23421 0.24512 0.24853 0.24989 Eigenvalues --- 0.25489 0.25528 0.26730 0.30947 0.31341 Eigenvalues --- 0.31601 0.31948 0.32086 0.32090 0.32461 Eigenvalues --- 0.32784 0.33004 0.33183 0.33206 0.33232 Eigenvalues --- 0.33253 0.33312 0.34044 0.34552 0.38376 Eigenvalues --- 0.42090 0.44104 0.47123 0.49766 0.50272 Eigenvalues --- 0.50837 0.52036 0.52299 0.52863 0.53455 Eigenvalues --- 0.54654 0.55561 0.56657 0.56831 0.57285 Eigenvalues --- 0.58839 0.59684 0.81209 Eigenvalue 2 is 1.52D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42812 0.42328 0.41402 0.39743 0.39259 D1 D12 D8 D7 D11 1 0.38333 -0.03999 0.03983 0.03676 -0.03650 Use linear search instead of GDIIS. RFO step: Lambda=-3.75328222D-03 EMin=-3.75237324D-03 I= 1 Eig= -3.75D-03 Dot1= 3.50D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.50D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.75D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.278) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12431889 RMS(Int)= 0.00948901 Iteration 2 RMS(Cart)= 0.01450155 RMS(Int)= 0.00140727 Iteration 3 RMS(Cart)= 0.00014921 RMS(Int)= 0.00140313 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00140313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 -0.00000 0.00000 -0.01324 -0.01324 2.83616 R2 2.06181 -0.00001 0.00000 -0.00052 -0.00052 2.06128 R3 2.06687 0.00000 0.00000 0.01779 0.01779 2.08465 R4 2.06699 0.00001 0.00000 -0.00149 -0.00149 2.06549 R5 2.64373 0.00006 0.00000 0.11044 0.11074 2.75447 R6 2.63518 -0.00006 0.00000 -0.10338 -0.10302 2.53216 R7 2.61816 -0.00006 0.00000 -0.08827 -0.08835 2.52981 R8 2.05075 0.00000 0.00000 0.00090 0.00090 2.05165 R9 2.64626 0.00006 0.00000 0.09908 0.09867 2.74493 R10 2.04696 0.00000 0.00000 0.00437 0.00437 2.05133 R11 2.64421 -0.00004 0.00000 -0.05709 -0.05737 2.58685 R12 2.65427 -0.00002 0.00000 0.00249 0.00249 2.65676 R13 2.62760 0.00005 0.00000 0.08800 0.08810 2.71570 R14 2.04743 0.00000 0.00000 0.00014 0.00014 2.04757 R15 2.05026 -0.00000 0.00000 0.00545 0.00545 2.05571 R16 2.41249 0.00000 0.00000 0.01590 0.01590 2.42839 R17 2.76825 0.00001 0.00000 -0.05522 -0.05522 2.71302 R18 2.06600 -0.00000 0.00000 0.00001 0.00001 2.06601 R19 2.64015 0.00000 0.00000 0.03292 0.03289 2.67304 R20 2.65623 0.00000 0.00000 0.01744 0.01747 2.67370 R21 2.65720 -0.00000 0.00000 -0.01918 -0.01924 2.63797 R22 2.57431 -0.00000 0.00000 -0.00070 -0.00070 2.57361 R23 2.61513 -0.00000 0.00000 0.01981 0.01979 2.63492 R24 2.59512 0.00000 0.00000 0.00347 0.00347 2.59859 R25 2.64673 -0.00000 0.00000 -0.01072 -0.01069 2.63604 R26 2.04347 0.00000 0.00000 -0.00086 -0.00086 2.04261 R27 2.60592 -0.00000 0.00000 -0.00070 -0.00064 2.60528 R28 2.04612 0.00000 0.00000 0.00240 0.00240 2.04852 R29 2.04389 0.00000 0.00000 0.00303 0.00303 2.04693 R30 2.68720 0.00000 0.00000 0.00153 0.00153 2.68874 R31 2.06641 0.00000 0.00000 -0.00003 -0.00003 2.06638 R32 2.06640 -0.00000 0.00000 0.00553 0.00553 2.07193 R33 2.05537 0.00000 0.00000 0.00210 0.00210 2.05747 R34 1.82911 0.00000 0.00000 0.00324 0.00324 1.83235 A1 1.94316 -0.00001 0.00000 0.03938 0.03859 1.98175 A2 1.94234 0.00001 0.00000 -0.04183 -0.04263 1.89971 A3 1.94407 -0.00000 0.00000 -0.00527 -0.00721 1.93686 A4 1.88080 0.00001 0.00000 0.00820 0.00853 1.88933 A5 1.88050 0.00000 0.00000 0.07013 0.06850 1.94900 A6 1.86963 -0.00001 0.00000 -0.07084 -0.07295 1.79668 A7 2.10908 -0.00005 0.00000 -0.12508 -0.12680 1.98228 A8 2.11991 0.00005 0.00000 0.13000 0.12638 2.24628 A9 2.05410 0.00000 0.00000 -0.00331 -0.00419 2.04990 A10 2.11789 -0.00000 0.00000 0.01459 0.01513 2.13302 A11 2.08447 0.00000 0.00000 -0.01174 -0.01198 2.07249 A12 2.08076 -0.00000 0.00000 -0.00285 -0.00316 2.07761 A13 2.10632 0.00000 0.00000 -0.00999 -0.01013 2.09619 A14 2.10837 0.00000 0.00000 0.02828 0.02832 2.13669 A15 2.06843 -0.00000 0.00000 -0.01838 -0.01829 2.05014 A16 2.06474 -0.00000 0.00000 -0.01134 -0.01181 2.05293 A17 2.05952 -0.00001 0.00000 -0.03214 -0.03197 2.02755 A18 2.15795 0.00001 0.00000 0.04260 0.04270 2.20065 A19 2.10226 -0.00000 0.00000 0.01465 0.01471 2.11697 A20 2.09047 0.00000 0.00000 0.01065 0.01060 2.10107 A21 2.08991 -0.00000 0.00000 -0.02487 -0.02495 2.06496 A22 2.12039 0.00000 0.00000 -0.00404 -0.00331 2.11707 A23 2.08369 -0.00000 0.00000 0.01500 0.01458 2.09827 A24 2.07906 -0.00000 0.00000 -0.01106 -0.01139 2.06767 A25 2.09530 -0.00000 0.00000 -0.02385 -0.02385 2.07144 A26 2.13051 0.00000 0.00000 0.00799 0.00793 2.13844 A27 2.12541 -0.00000 0.00000 -0.02545 -0.02551 2.09989 A28 2.02716 0.00000 0.00000 0.01774 0.01768 2.04484 A29 2.08999 -0.00000 0.00000 0.00175 0.00180 2.09178 A30 2.12401 0.00000 0.00000 0.01922 0.01926 2.14328 A31 2.06918 -0.00000 0.00000 -0.02098 -0.02108 2.04810 A32 2.10089 -0.00000 0.00000 0.00716 0.00697 2.10786 A33 2.09987 0.00000 0.00000 -0.01197 -0.01189 2.08798 A34 2.08243 -0.00000 0.00000 0.00481 0.00489 2.08732 A35 2.09961 0.00000 0.00000 0.00409 0.00392 2.10353 A36 1.98434 0.00000 0.00000 0.00953 0.00960 1.99394 A37 2.19923 -0.00000 0.00000 -0.01362 -0.01355 2.18569 A38 2.08428 -0.00000 0.00000 -0.00357 -0.00385 2.08043 A39 2.10639 -0.00000 0.00000 -0.01598 -0.01615 2.09024 A40 2.09252 0.00000 0.00000 0.01956 0.01937 2.11188 A41 2.10290 0.00000 0.00000 0.00393 0.00394 2.10683 A42 2.08165 -0.00000 0.00000 0.00837 0.00836 2.09001 A43 2.09864 -0.00000 0.00000 -0.01230 -0.01230 2.08633 A44 2.10952 0.00000 0.00000 0.00933 0.00932 2.11883 A45 2.05744 -0.00000 0.00000 -0.01307 -0.01307 2.04437 A46 2.11623 0.00000 0.00000 0.00375 0.00375 2.11998 A47 2.06377 -0.00000 0.00000 0.00710 0.00710 2.07087 A48 1.93771 -0.00000 0.00000 0.00540 0.00540 1.94310 A49 1.93764 0.00000 0.00000 -0.00982 -0.00981 1.92783 A50 1.85098 -0.00000 0.00000 0.00631 0.00631 1.85729 A51 1.91371 0.00000 0.00000 -0.00336 -0.00336 1.91034 A52 1.91133 0.00000 0.00000 -0.00582 -0.00583 1.90550 A53 1.91141 -0.00000 0.00000 0.00768 0.00769 1.91910 A54 1.87945 -0.00000 0.00000 -0.00689 -0.00689 1.87256 D1 -3.13502 -0.00000 0.00000 0.11103 0.11176 -3.02326 D2 0.02232 0.00000 0.00000 -0.01294 -0.01221 0.01011 D3 -1.03638 0.00000 0.00000 0.11977 0.11875 -0.91763 D4 2.12096 0.00001 0.00000 -0.00421 -0.00522 2.11574 D5 1.04873 -0.00000 0.00000 -0.00141 -0.00112 1.04760 D6 -2.07712 0.00000 0.00000 -0.12538 -0.12509 -2.20221 D7 -3.12628 0.00001 0.00000 -0.13254 -0.12379 3.03311 D8 0.00322 0.00001 0.00000 -0.13176 -0.12422 -0.12101 D9 0.00014 0.00000 0.00000 -0.01188 -0.01350 -0.01335 D10 3.12964 0.00000 0.00000 -0.01109 -0.01392 3.11572 D11 -3.14112 -0.00001 0.00000 0.12300 0.13056 -3.01056 D12 0.01073 -0.00001 0.00000 0.13409 0.14018 0.15091 D13 0.01574 -0.00000 0.00000 0.00389 0.00350 0.01924 D14 -3.11560 -0.00000 0.00000 0.01499 0.01312 -3.10247 D15 -0.02892 -0.00000 0.00000 0.02051 0.02235 -0.00657 D16 3.12458 0.00000 0.00000 0.02982 0.03023 -3.12838 D17 3.12474 -0.00000 0.00000 0.01978 0.02284 -3.13560 D18 -0.00495 0.00000 0.00000 0.02909 0.03072 0.02577 D19 0.04100 -0.00000 0.00000 -0.02000 -0.02078 0.02021 D20 3.13705 0.00000 0.00000 -0.03951 -0.03981 3.09724 D21 -3.11223 -0.00000 0.00000 -0.02879 -0.02796 -3.14019 D22 -0.01618 -0.00000 0.00000 -0.04830 -0.04699 -0.06316 D23 -0.02527 0.00000 0.00000 0.01158 0.01076 -0.01452 D24 3.08068 0.00000 0.00000 0.02503 0.02557 3.10625 D25 -3.11857 -0.00000 0.00000 0.03448 0.03417 -3.08439 D26 -0.01261 0.00000 0.00000 0.04792 0.04899 0.03637 D27 2.51338 -0.00000 0.00000 0.02567 0.02584 2.53922 D28 -0.67638 -0.00000 0.00000 0.00337 0.00321 -0.67317 D29 -0.00300 0.00000 0.00000 -0.00359 -0.00251 -0.00551 D30 3.12837 0.00000 0.00000 -0.01451 -0.01183 3.11654 D31 -3.10896 0.00000 0.00000 -0.01775 -0.01773 -3.12670 D32 0.02240 0.00000 0.00000 -0.02867 -0.02705 -0.00465 D33 3.09224 -0.00000 0.00000 0.06450 0.06467 -3.12628 D34 -0.06544 0.00000 0.00000 0.08565 0.08549 0.02005 D35 3.11906 0.00001 0.00000 -0.05026 -0.05011 3.06895 D36 -0.02372 0.00001 0.00000 -0.05645 -0.05642 -0.08014 D37 -0.00729 0.00001 0.00000 -0.06992 -0.06994 -0.07724 D38 3.13311 0.00001 0.00000 -0.07611 -0.07625 3.05686 D39 3.14088 0.00000 0.00000 -0.03458 -0.03456 3.10632 D40 -0.00001 0.00000 0.00000 -0.02843 -0.02835 -0.02836 D41 0.00044 -0.00000 0.00000 -0.02861 -0.02861 -0.02817 D42 -3.14045 0.00000 0.00000 -0.02246 -0.02240 3.12033 D43 3.14106 -0.00000 0.00000 0.00454 0.00451 -3.13762 D44 0.00040 -0.00000 0.00000 0.00042 0.00043 0.00083 D45 -0.00171 0.00000 0.00000 -0.00156 -0.00164 -0.00335 D46 3.14082 0.00000 0.00000 -0.00569 -0.00572 3.13510 D47 0.00084 0.00000 0.00000 0.04372 0.04386 0.04470 D48 -3.14116 0.00000 0.00000 0.05107 0.05131 -3.08985 D49 -3.14145 -0.00000 0.00000 0.03762 0.03765 -3.10379 D50 -0.00026 -0.00000 0.00000 0.04497 0.04510 0.04483 D51 -3.14012 0.00000 0.00000 -0.04670 -0.04672 3.09634 D52 0.00217 0.00000 0.00000 -0.04061 -0.04059 -0.03842 D53 -0.00087 -0.00000 0.00000 -0.02787 -0.02788 -0.02875 D54 3.14127 -0.00000 0.00000 -0.06668 -0.06635 3.07492 D55 3.14119 -0.00000 0.00000 -0.03619 -0.03619 3.10500 D56 0.00014 -0.00000 0.00000 -0.07500 -0.07466 -0.07452 D57 -3.13875 0.00000 0.00000 0.08926 0.08925 -3.04950 D58 0.00240 0.00000 0.00000 0.09710 0.09711 0.09951 D59 -0.00039 -0.00000 0.00000 -0.00235 -0.00243 -0.00282 D60 -3.14095 -0.00000 0.00000 -0.00560 -0.00580 3.13644 D61 3.14066 0.00000 0.00000 0.03614 0.03652 -3.10601 D62 0.00010 -0.00000 0.00000 0.03289 0.03315 0.03325 D63 0.00170 0.00000 0.00000 0.01721 0.01717 0.01887 D64 -3.14086 -0.00000 0.00000 0.02146 0.02141 -3.11944 D65 -3.14094 0.00000 0.00000 0.02050 0.02054 -3.12040 D66 -0.00031 0.00000 0.00000 0.02476 0.02478 0.02448 D67 -1.06808 -0.00000 0.00000 0.12369 0.12370 -0.94438 D68 1.06550 -0.00000 0.00000 0.11631 0.11632 1.18182 D69 3.14033 -0.00000 0.00000 0.12398 0.12397 -3.01889 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.574321 0.001800 NO RMS Displacement 0.127255 0.001200 NO Predicted change in Energy=-7.178577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918096 -0.236278 -0.272374 2 6 0 0.286803 -0.135043 1.085459 3 6 0 1.059212 -0.784263 2.137364 4 6 0 0.720664 -0.695624 3.429532 5 6 0 -0.446194 0.073336 3.825847 6 6 0 -1.180310 0.668681 2.835632 7 6 0 -0.801855 0.553770 1.454041 8 1 0 -1.431636 1.025530 0.702908 9 1 0 -2.077686 1.225437 3.078061 10 7 0 -0.757586 0.065516 5.196804 11 6 0 -1.256060 1.127054 5.722171 12 6 0 -1.587107 1.216031 7.116315 13 6 0 -2.050424 2.439928 7.653210 14 6 0 -2.417541 2.537096 8.996513 15 6 0 -2.283889 1.441245 9.848235 16 6 0 -1.810730 0.233763 9.334478 17 6 0 -1.480489 0.117076 8.001056 18 1 0 -1.131249 -0.820044 7.584962 19 1 0 -1.698797 -0.622556 9.989696 20 1 0 -2.513231 1.547387 10.899181 21 8 0 -2.908142 3.769188 9.360109 22 6 0 -3.204119 4.008166 10.731131 23 1 0 -3.882061 3.248552 11.129978 24 1 0 -2.282645 4.023310 11.325091 25 1 0 -3.691012 4.980975 10.775752 26 8 0 -2.147212 3.534483 6.848636 27 1 0 -2.518150 4.253296 7.383341 28 1 0 -1.449573 2.009176 5.105984 29 1 0 1.300146 -1.167707 4.216732 30 1 0 1.931453 -1.368190 1.859976 31 1 0 0.403173 0.346962 -1.036898 32 1 0 1.959837 0.120994 -0.208543 33 1 0 1.035455 -1.280737 -0.572381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500830 0.000000 3 C 2.475285 1.457602 0.000000 4 C 3.735517 2.448911 1.338720 0.000000 5 C 4.330422 2.844368 2.419235 1.452557 0.000000 6 C 3.857714 2.421053 2.759363 2.414073 1.368900 7 C 2.561819 1.339960 2.391826 2.789554 2.445970 8 H 2.839820 2.108628 3.396666 3.876757 3.410354 9 H 4.726176 3.378192 3.842387 3.412443 2.132671 10 N 5.728079 4.246661 3.658286 2.426480 1.405898 11 C 6.520751 5.047020 4.675945 3.533523 2.315653 12 C 7.935866 6.458186 5.982820 4.751063 3.665326 13 C 8.876321 7.431585 7.105618 5.945592 4.777345 14 C 10.233785 8.777163 8.376585 7.161710 6.057402 15 C 10.746790 9.267112 8.694064 7.402249 6.443404 16 C 9.997952 8.519506 7.814820 6.491541 5.677387 17 C 8.621352 7.142294 6.453323 5.138519 4.301633 18 H 8.141150 6.687574 5.871604 4.551117 3.924077 19 H 10.597519 9.135957 8.324174 6.992487 6.328216 20 H 11.821975 10.343108 9.745172 8.443034 7.515153 21 O 11.111642 9.691261 9.414981 8.262840 7.095673 22 C 12.493402 11.063079 10.723629 9.531155 8.412609 23 H 12.852983 11.389491 11.024830 9.799921 8.673956 24 H 12.762838 11.346543 10.894728 9.676159 8.672573 25 H 13.058510 11.657548 11.420348 10.278794 9.105765 26 O 8.621109 7.252865 7.150441 6.148885 4.900026 27 H 9.517039 8.172429 8.105233 7.114375 5.866927 28 H 6.290839 4.876197 4.786441 3.851800 2.528438 29 H 4.600608 3.449367 2.128110 1.085517 2.177770 30 H 2.618212 2.196679 1.085688 2.093289 3.405268 31 H 1.090785 2.179511 3.433073 4.597475 4.943944 32 H 1.103151 2.130502 2.670935 3.929123 4.697612 33 H 1.093011 2.149774 2.754954 4.056694 4.834584 6 7 8 9 10 6 C 0.000000 7 C 1.437089 0.000000 8 H 2.176928 1.087834 0.000000 9 H 1.083528 2.171710 2.469553 0.000000 10 N 2.473386 3.774735 4.644466 2.752663 0.000000 11 C 2.923688 4.330345 5.023358 2.770571 1.285049 12 C 4.334665 5.754698 6.418119 4.067954 2.386695 13 C 5.206100 6.598955 7.119699 4.733680 3.652834 14 C 6.555774 7.964478 8.487681 6.071576 4.827210 15 C 7.140822 8.570094 9.194354 6.776750 5.085080 16 C 6.543821 7.951196 8.676094 6.340145 4.272911 17 C 5.203458 6.596563 7.354633 5.081435 2.896390 18 H 4.977434 6.291586 7.131553 5.039037 2.574324 19 H 7.288124 8.662889 9.435676 7.164449 4.932660 20 H 8.220075 9.650220 10.266750 7.839851 6.147791 21 O 7.427473 8.790977 9.200807 6.828210 5.972871 22 C 8.808341 10.186664 10.611459 8.220822 7.222105 23 H 9.096778 10.505868 10.939387 8.496006 7.422709 24 H 9.194542 10.567311 11.069854 8.711120 7.452908 25 H 9.377900 10.716420 11.054976 8.715580 7.993209 26 O 5.025129 6.308430 6.676590 4.421963 4.085749 27 H 5.943142 7.196441 7.498477 5.281797 5.041630 28 H 2.650269 3.984273 4.511647 2.263017 2.065165 29 H 3.381186 3.874836 4.961843 4.293421 2.591455 30 H 3.844973 3.365959 4.287082 4.927862 4.518945 31 H 4.196118 2.774822 2.617996 4.884595 6.347094 32 H 4.407663 3.252449 3.626434 5.321951 6.050227 33 H 4.508259 3.293556 3.609955 5.412789 6.189579 11 12 13 14 15 11 C 0.000000 12 C 1.435670 0.000000 13 C 2.466489 1.414511 0.000000 14 C 3.749477 2.443354 1.395951 0.000000 15 C 4.263748 2.828358 2.422809 1.394339 0.000000 16 C 3.762233 2.436208 2.784112 2.405781 1.394932 17 C 2.502747 1.414863 2.416912 2.779478 2.410590 18 H 2.697547 2.138467 3.387766 3.862307 3.400648 19 H 4.633456 3.413092 3.868024 3.389160 2.149795 20 H 5.344024 3.908654 3.398109 2.146817 1.080903 21 O 4.790078 3.646691 2.327255 1.375116 2.459122 22 C 6.097986 4.845373 3.641975 2.406585 2.866255 23 H 6.375030 5.050489 4.012067 2.683777 2.731919 24 H 6.390218 5.106700 4.005463 2.765737 2.974587 25 H 6.805908 5.656209 4.347265 3.280238 3.920456 26 O 2.803353 2.400123 1.361896 2.383535 3.660317 27 H 3.758424 3.187965 1.892063 2.357497 3.746761 28 H 1.093285 2.165508 2.652344 4.043746 4.848460 29 H 3.750528 4.735612 6.004226 7.098808 7.166990 30 H 5.594911 6.832829 7.994915 9.224704 9.459086 31 H 7.003328 8.437498 9.269230 10.649998 11.265161 32 H 6.821109 8.211789 9.125066 10.475307 10.995047 33 H 7.118278 8.498690 9.540773 10.865670 11.270158 16 17 18 19 20 16 C 0.000000 17 C 1.378656 0.000000 18 H 2.152443 1.083188 0.000000 19 H 1.084030 2.132933 2.478680 0.000000 20 H 2.160419 3.392856 4.301005 2.489803 0.000000 21 O 3.701919 4.150078 5.231591 4.598512 2.731501 22 C 4.258907 5.056164 6.124278 4.925374 2.561445 23 H 4.074700 5.036253 6.057027 4.588285 2.195661 24 H 4.306496 5.191467 6.226745 4.869110 2.522848 25 H 5.305540 6.020205 7.098264 5.998864 3.632070 26 O 4.145767 3.667596 4.531695 5.229561 4.526526 27 H 4.523719 4.308902 5.263357 5.589129 4.436564 28 H 4.600292 3.458676 3.775069 5.553266 5.908108 29 H 6.150853 4.868645 4.168636 6.528243 8.158964 30 H 8.511073 7.180544 6.515833 8.934597 10.486325 31 H 10.605641 9.235022 8.834751 11.266943 12.345704 32 H 10.261538 8.901313 8.436771 10.860136 12.059207 33 H 10.418270 9.043654 8.452757 10.930087 12.336458 21 22 23 24 25 21 O 0.000000 22 C 1.422819 0.000000 23 H 2.086148 1.093480 0.000000 24 H 2.077734 1.096418 1.787862 0.000000 25 H 2.021227 1.088767 1.778558 1.789523 0.000000 26 O 2.634692 4.051568 4.628320 4.505102 4.460706 27 H 2.072213 3.426127 4.111819 3.955471 3.662455 28 H 4.829353 6.222273 6.613739 6.589995 6.782471 29 H 8.278705 9.461261 9.703173 9.503253 10.282932 30 H 10.298851 11.574830 11.876202 11.679696 12.305083 31 H 11.435655 12.841475 13.221774 13.173759 13.333234 32 H 11.338680 12.706417 13.132839 12.893853 13.274271 33 H 11.819817 13.180132 13.477449 13.442193 13.795965 26 27 28 29 30 26 O 0.000000 27 H 0.969638 0.000000 28 H 2.418697 3.371096 0.000000 29 H 6.397014 7.348066 4.294684 0.000000 30 H 8.096816 9.050283 5.777067 2.448069 0.000000 31 H 8.879549 9.731084 6.628018 5.540705 3.697197 32 H 8.850059 9.734732 6.590411 4.656072 2.548970 33 H 9.401447 10.322168 7.017316 4.797755 2.593612 31 32 33 31 H 0.000000 32 H 1.777762 0.000000 33 H 1.806920 1.718054 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.530846 -0.674159 -0.253638 2 6 0 5.085919 -0.383576 0.029623 3 6 0 4.607844 0.848882 -0.584459 4 6 0 3.319899 1.212119 -0.546651 5 6 0 2.343081 0.364748 0.114944 6 6 0 2.795944 -0.784069 0.705727 7 6 0 4.184817 -1.150198 0.658747 8 1 0 4.498319 -2.061148 1.163991 9 1 0 2.111363 -1.432337 1.239702 10 7 0 1.024814 0.851796 0.153747 11 6 0 0.054688 0.012796 0.074479 12 6 0 -1.321712 0.420846 0.087329 13 6 0 -2.343002 -0.541328 -0.091637 14 6 0 -3.688426 -0.172643 -0.040789 15 6 0 -4.050742 1.162295 0.134852 16 6 0 -3.052154 2.123162 0.294206 17 6 0 -1.721145 1.764037 0.282591 18 1 0 -0.936487 2.496976 0.425451 19 1 0 -3.323658 3.164260 0.426575 20 1 0 -5.094362 1.442682 0.110515 21 8 0 -4.566906 -1.222910 -0.167894 22 6 0 -5.959679 -0.942045 -0.243477 23 1 0 -6.289037 -0.332584 0.602560 24 1 0 -6.195833 -0.424065 -1.180526 25 1 0 -6.469602 -1.903490 -0.211638 26 8 0 -2.010336 -1.844102 -0.308140 27 1 0 -2.837318 -2.347307 -0.363659 28 1 0 0.256818 -1.058898 -0.002253 29 1 0 2.958164 2.123116 -1.013106 30 1 0 5.324173 1.498015 -1.078641 31 1 0 6.857462 -1.650906 0.105666 32 1 0 6.695273 -0.634367 -1.343740 33 1 0 7.171882 0.128390 0.120075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4393852 0.1477320 0.1364821 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.0023717577 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.38D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.35D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000128 -0.000272 -0.000706 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.034140733 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0042 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 0.005133811 0.002934912 -0.002094236 2 6 0.052734979 -0.029757175 0.017110165 3 6 -0.004895614 0.005739127 -0.035092499 4 6 -0.026504004 0.013546057 0.031777346 5 6 0.023028433 -0.021089257 0.000055298 6 6 -0.004865308 0.003981468 -0.023309398 7 6 -0.031358594 0.017569411 0.019917397 8 1 0.001219966 0.001414942 0.001873791 9 1 -0.000839352 -0.001138075 -0.000123123 10 7 0.000427474 0.009797614 0.000834815 11 6 0.004375594 -0.006872608 -0.017581527 12 6 -0.009110133 0.005379446 0.027006278 13 6 0.003635672 -0.008597027 -0.011406943 14 6 -0.001120542 -0.004575650 0.011437117 15 6 0.000752615 0.008888960 -0.004378623 16 6 0.001353039 -0.003510634 0.000477789 17 6 0.000704521 0.003304936 -0.009094381 18 1 0.000053640 0.000491597 0.001386224 19 1 -0.000587991 0.000991182 0.000192391 20 1 -0.000936528 -0.002246449 -0.000054969 21 8 0.000301671 0.000850615 -0.001649146 22 6 0.001681230 -0.001113284 0.000861608 23 1 -0.000430619 0.000742172 -0.000578084 24 1 -0.001725184 0.000058601 -0.000266941 25 1 0.001191241 -0.000333119 -0.000548219 26 8 -0.002240374 0.001361308 0.001823591 27 1 0.000811784 -0.000330833 -0.001283020 28 1 0.001869827 0.001779249 0.002719203 29 1 -0.001249311 -0.000550922 -0.001493665 30 1 0.000340508 0.001640438 -0.001775989 31 1 -0.000846720 -0.003294034 -0.001237920 32 1 -0.006281607 0.003225583 -0.001270598 33 1 -0.006624125 -0.000288551 -0.004233731 ------------------------------------------------------------------- Cartesian Forces: Max 0.052734979 RMS 0.011244075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032032850 RMS 0.005462212 Search for a local minimum. Step number 42 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 42 40 ITU= 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 1 1 1 -1 1 1 1 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06845 0.00001 0.00232 0.00367 0.00797 Eigenvalues --- 0.01045 0.01958 0.02127 0.02261 0.02642 Eigenvalues --- 0.02679 0.02745 0.02776 0.02822 0.02834 Eigenvalues --- 0.02836 0.02847 0.02852 0.02868 0.02872 Eigenvalues --- 0.02880 0.02889 0.02908 0.03058 0.03307 Eigenvalues --- 0.04213 0.06331 0.07135 0.09311 0.10475 Eigenvalues --- 0.10963 0.14806 0.15625 0.15719 0.15927 Eigenvalues --- 0.15988 0.16000 0.16007 0.16021 0.16083 Eigenvalues --- 0.16112 0.16187 0.16352 0.16596 0.16807 Eigenvalues --- 0.16913 0.19616 0.21738 0.22069 0.22297 Eigenvalues --- 0.22937 0.23164 0.24274 0.24715 0.24981 Eigenvalues --- 0.25217 0.25499 0.26447 0.31082 0.31342 Eigenvalues --- 0.31553 0.31992 0.32059 0.32094 0.32326 Eigenvalues --- 0.32704 0.32979 0.33197 0.33225 0.33242 Eigenvalues --- 0.33257 0.33285 0.33875 0.34055 0.36571 Eigenvalues --- 0.37990 0.41634 0.44573 0.49622 0.50214 Eigenvalues --- 0.50675 0.51194 0.52402 0.52661 0.53419 Eigenvalues --- 0.54179 0.54990 0.56616 0.56835 0.57086 Eigenvalues --- 0.57603 0.58754 0.81193 RFO step: Lambda=-6.84529563D-02 EMin=-6.84529522D-02 I= 1 Eig= -6.85D-02 Dot1= -2.14D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.14D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.22D-06. Quartic linear search produced a step of -0.99825. Maximum step size ( 0.278) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.16965223 RMS(Int)= 0.01310854 Iteration 2 RMS(Cart)= 0.02895562 RMS(Int)= 0.00061463 Iteration 3 RMS(Cart)= 0.00065668 RMS(Int)= 0.00047367 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00047367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 0.00420 0.01328 -0.00427 0.00901 2.84517 R2 2.06128 -0.00049 0.00044 -0.01605 -0.01561 2.04567 R3 2.08465 -0.00496 -0.01832 0.02038 0.00206 2.08671 R4 2.06549 0.00073 0.00210 -0.01113 -0.00903 2.05646 R5 2.75447 -0.02136 -0.11077 -0.07197 -0.18310 2.57137 R6 2.53216 0.03203 0.10304 0.07055 0.17341 2.70556 R7 2.52981 0.02794 0.08832 0.07939 0.16752 2.69734 R8 2.05165 -0.00015 -0.00085 -0.00554 -0.00639 2.04526 R9 2.74493 -0.01940 -0.09865 -0.06307 -0.16153 2.58340 R10 2.05133 -0.00151 -0.00436 -0.00622 -0.01058 2.04075 R11 2.58685 0.00981 0.05736 0.02408 0.08181 2.66866 R12 2.65676 -0.00036 -0.00248 0.12910 0.12661 2.78338 R13 2.71570 -0.01892 -0.08812 -0.01099 -0.09893 2.61678 R14 2.04757 0.00008 -0.00012 0.00406 0.00394 2.05151 R15 2.05571 -0.00139 -0.00548 -0.00562 -0.01109 2.04462 R16 2.42839 -0.00369 -0.01588 -0.01397 -0.02985 2.39854 R17 2.71302 0.01491 0.05526 -0.12653 -0.07127 2.64175 R18 2.06601 -0.00043 -0.00002 0.01048 0.01046 2.07647 R19 2.67304 -0.00950 -0.03287 0.03101 -0.00179 2.67125 R20 2.67370 -0.00698 -0.01750 0.06095 0.04343 2.71714 R21 2.63797 0.00461 0.01920 0.00068 0.01997 2.65794 R22 2.57361 0.00061 0.00068 0.03105 0.03174 2.60535 R23 2.63492 -0.00621 -0.01979 0.02936 0.00960 2.64452 R24 2.59859 -0.00076 -0.00342 -0.06522 -0.06864 2.52996 R25 2.63604 0.00200 0.01066 0.01171 0.02230 2.65834 R26 2.04261 -0.00008 0.00086 0.00042 0.00128 2.04389 R27 2.60528 0.00053 0.00066 -0.00706 -0.00648 2.59880 R28 2.04852 -0.00073 -0.00240 -0.00001 -0.00240 2.04612 R29 2.04693 -0.00094 -0.00303 -0.00064 -0.00367 2.04326 R30 2.68874 -0.00077 -0.00149 -0.06119 -0.06268 2.62606 R31 2.06638 -0.00046 0.00003 0.00806 0.00809 2.07446 R32 2.07193 -0.00159 -0.00554 0.02092 0.01538 2.08731 R33 2.05747 -0.00085 -0.00209 0.00259 0.00050 2.05797 R34 1.83235 -0.00126 -0.00323 0.00098 -0.00225 1.83010 A1 1.98175 -0.00060 -0.03886 0.03720 -0.00143 1.98032 A2 1.89971 0.00128 0.04329 -0.04351 0.00037 1.90008 A3 1.93686 0.00101 0.00685 -0.02632 -0.01812 1.91874 A4 1.88933 -0.00109 -0.00738 -0.02932 -0.03720 1.85213 A5 1.94900 -0.00456 -0.06967 0.01940 -0.04937 1.89963 A6 1.79668 0.00456 0.07292 0.03986 0.11448 1.91115 A7 1.98228 0.01979 0.12669 0.08841 0.21728 2.19955 A8 2.24628 -0.01762 -0.12635 -0.09966 -0.22367 2.02261 A9 2.04990 -0.00201 0.00420 0.00494 0.01009 2.05999 A10 2.13302 -0.00382 -0.01515 0.00290 -0.01315 2.11987 A11 2.07249 -0.00016 0.01199 -0.02132 -0.00889 2.06360 A12 2.07761 0.00397 0.00318 0.01842 0.02205 2.09966 A13 2.09619 0.00237 0.01016 -0.00903 0.00071 2.09690 A14 2.13669 -0.00163 -0.02834 -0.01651 -0.04479 2.09191 A15 2.05014 -0.00074 0.01828 0.02587 0.04422 2.09436 A16 2.05293 0.00305 0.01182 0.02156 0.03368 2.08661 A17 2.02755 0.00182 0.03198 0.02868 0.06061 2.08817 A18 2.20065 -0.00485 -0.04268 -0.05125 -0.09398 2.10667 A19 2.11697 -0.00114 -0.01475 -0.00817 -0.02269 2.09429 A20 2.10107 0.00058 -0.01062 0.01740 0.00668 2.10776 A21 2.06496 0.00056 0.02503 -0.00884 0.01611 2.08107 A22 2.11707 0.00154 0.00335 -0.01161 -0.00863 2.10844 A23 2.09827 0.00036 -0.01462 0.04091 0.02640 2.12467 A24 2.06767 -0.00190 0.01139 -0.02910 -0.01760 2.05007 A25 2.07144 0.00631 0.02388 -0.03907 -0.01519 2.05625 A26 2.13844 -0.00118 -0.00793 0.02341 0.01541 2.15385 A27 2.09989 0.00307 0.02550 -0.01703 0.00839 2.10829 A28 2.04484 -0.00189 -0.01767 -0.00658 -0.02432 2.02052 A29 2.09178 -0.00071 -0.00181 0.01283 0.01093 2.10272 A30 2.14328 -0.00309 -0.01926 0.02988 0.01054 2.15381 A31 2.04810 0.00381 0.02109 -0.04266 -0.02146 2.02664 A32 2.10786 -0.00059 -0.00699 0.02724 0.02050 2.12836 A33 2.08798 0.00140 0.01189 -0.01159 0.00019 2.08817 A34 2.08732 -0.00080 -0.00487 -0.01568 -0.02068 2.06664 A35 2.10353 -0.00097 -0.00391 -0.00499 -0.00870 2.09483 A36 1.99394 -0.00272 -0.00961 0.03719 0.02749 2.02143 A37 2.18569 0.00369 0.01354 -0.03230 -0.01885 2.16683 A38 2.08043 -0.00007 0.00385 -0.00409 0.00000 2.08043 A39 2.09024 0.00200 0.01614 -0.02762 -0.01132 2.07892 A40 2.11188 -0.00191 -0.01936 0.03082 0.01165 2.12353 A41 2.10683 -0.00089 -0.00394 0.00444 0.00043 2.10726 A42 2.09001 -0.00046 -0.00835 0.00359 -0.00473 2.08528 A43 2.08633 0.00135 0.01230 -0.00804 0.00429 2.09062 A44 2.11883 -0.00127 -0.00932 0.01886 0.00953 2.12836 A45 2.04437 0.00169 0.01308 -0.02188 -0.00879 2.03558 A46 2.11998 -0.00042 -0.00375 0.00301 -0.00073 2.11925 A47 2.07087 0.00032 -0.00713 -0.00238 -0.00952 2.06136 A48 1.94310 -0.00016 -0.00542 0.03803 0.03257 1.97567 A49 1.92783 0.00141 0.00981 -0.03168 -0.02179 1.90604 A50 1.85729 -0.00135 -0.00634 0.02916 0.02273 1.88001 A51 1.91034 0.00023 0.00340 -0.03228 -0.02876 1.88158 A52 1.90550 0.00024 0.00586 -0.03707 -0.03141 1.87408 A53 1.91910 -0.00041 -0.00770 0.03592 0.02824 1.94734 A54 1.87256 0.00155 0.00690 0.02050 0.02740 1.89996 D1 -3.02326 -0.00290 -0.03306 0.06981 0.03650 -2.98676 D2 0.01011 -0.00092 0.09566 -0.00005 0.09478 0.10488 D3 -0.91763 -0.00376 -0.03831 0.02603 -0.01110 -0.92873 D4 2.11574 -0.00179 0.09041 -0.04383 0.04717 2.16291 D5 1.04760 0.00293 0.08173 0.03547 0.11715 1.16475 D6 -2.20221 0.00491 0.21045 -0.03438 0.17542 -2.02679 D7 3.03311 0.00107 0.12962 -0.07505 0.05340 3.08651 D8 -0.12101 0.00095 0.13057 -0.07535 0.05429 -0.06672 D9 -0.01335 0.00058 0.01473 -0.00584 0.00918 -0.00417 D10 3.11572 0.00046 0.01568 -0.00614 0.01007 3.12578 D11 -3.01056 -0.00337 -0.13634 0.07260 -0.06530 -3.07587 D12 0.15091 -0.00317 -0.14646 0.06133 -0.08677 0.06414 D13 0.01924 -0.00024 -0.00469 0.00447 0.00072 0.01996 D14 -3.10247 -0.00004 -0.01481 -0.00680 -0.02075 -3.12322 D15 -0.00657 -0.00075 -0.02278 0.02492 0.00180 -0.00476 D16 -3.12838 -0.00056 -0.02971 0.00461 -0.02463 3.13017 D17 -3.13560 -0.00061 -0.02379 0.02551 0.00112 -3.13448 D18 0.02577 -0.00042 -0.03072 0.00519 -0.02532 0.00045 D19 0.02021 0.00078 0.02033 -0.04232 -0.02191 -0.00169 D20 3.09724 0.00095 0.04021 -0.06032 -0.02021 3.07703 D21 -3.14019 0.00058 0.02659 -0.02344 0.00358 -3.13662 D22 -0.06316 0.00075 0.04646 -0.04144 0.00527 -0.05789 D23 -0.01452 -0.00045 -0.01026 0.04167 0.03184 0.01733 D24 3.10625 -0.00066 -0.02419 0.06364 0.03945 -3.13748 D25 -3.08439 -0.00096 -0.03457 0.05798 0.02368 -3.06072 D26 0.03637 -0.00117 -0.04851 0.07995 0.03129 0.06766 D27 2.53922 -0.00103 -0.02664 -0.06048 -0.08710 2.45212 D28 -0.67317 -0.00048 -0.00311 -0.07678 -0.07991 -0.75308 D29 -0.00551 0.00023 0.00285 -0.02413 -0.02116 -0.02667 D30 3.11654 0.00006 0.01265 -0.01228 -0.00009 3.11645 D31 -3.12670 0.00043 0.01720 -0.04597 -0.02855 3.12794 D32 -0.00465 0.00026 0.02700 -0.03412 -0.00748 -0.01213 D33 -3.12628 -0.00368 -0.06511 0.07488 0.00943 -3.11685 D34 0.02005 -0.00404 -0.08578 0.12638 0.04093 0.06097 D35 3.06895 0.00010 0.04805 0.16786 0.21560 -2.99864 D36 -0.08014 0.00026 0.05420 0.17521 0.22938 0.14924 D37 -0.07724 0.00046 0.06773 0.11786 0.18563 0.10840 D38 3.05686 0.00062 0.07389 0.12521 0.19941 -3.02691 D39 3.10632 0.00057 0.03447 -0.01713 0.01730 3.12362 D40 -0.02836 0.00045 0.02818 -0.01238 0.01568 -0.01268 D41 -0.02817 0.00044 0.02867 -0.02438 0.00436 -0.02381 D42 3.12033 0.00032 0.02239 -0.01962 0.00275 3.12307 D43 -3.13762 -0.00013 -0.00436 -0.00615 -0.01040 3.13516 D44 0.00083 -0.00004 -0.00031 -0.00849 -0.00877 -0.00794 D45 -0.00335 0.00002 0.00163 0.00124 0.00295 -0.00040 D46 3.13510 0.00011 0.00568 -0.00110 0.00458 3.13968 D47 0.04470 -0.00063 -0.04395 0.03571 -0.00843 0.03628 D48 -3.08985 -0.00081 -0.05136 0.04994 -0.00164 -3.09149 D49 -3.10379 -0.00051 -0.03766 0.03097 -0.00675 -3.11054 D50 0.04483 -0.00069 -0.04508 0.04521 0.00004 0.04487 D51 3.09634 0.00033 0.04671 0.00429 0.05102 -3.13582 D52 -0.03842 0.00022 0.04050 0.00881 0.04930 0.01087 D53 -0.02875 0.00036 0.02793 -0.02260 0.00528 -0.02346 D54 3.07492 0.00083 0.06645 -0.04867 0.01731 3.09223 D55 3.10500 0.00054 0.03621 -0.03818 -0.00190 3.10310 D56 -0.07452 0.00101 0.07473 -0.06425 0.01013 -0.06439 D57 -3.04950 -0.00108 -0.08915 0.04584 -0.04331 -3.09281 D58 0.09951 -0.00125 -0.09698 0.06070 -0.03627 0.06324 D59 -0.00282 0.00013 0.00243 0.00006 0.00256 -0.00026 D60 3.13644 0.00015 0.00586 -0.00832 -0.00223 3.13421 D61 -3.10601 -0.00043 -0.03657 0.02778 -0.00926 -3.11527 D62 0.03325 -0.00040 -0.03314 0.01940 -0.01405 0.01920 D63 0.01887 -0.00026 -0.01719 0.01057 -0.00659 0.01228 D64 -3.11944 -0.00036 -0.02141 0.01306 -0.00829 -3.12773 D65 -3.12040 -0.00028 -0.02063 0.01892 -0.00177 -3.12217 D66 0.02448 -0.00038 -0.02484 0.02141 -0.00347 0.02101 D67 -0.94438 -0.00176 -0.12434 0.11486 -0.00922 -0.95361 D68 1.18182 -0.00061 -0.11693 0.07784 -0.03916 1.14266 D69 -3.01889 -0.00114 -0.12461 0.12089 -0.00391 -3.02279 Item Value Threshold Converged? Maximum Force 0.032033 0.000450 NO RMS Force 0.005462 0.000300 NO Maximum Displacement 0.846100 0.001800 NO RMS Displacement 0.186275 0.001200 NO Predicted change in Energy=-1.217783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745949 -0.120462 -0.314915 2 6 0 0.406556 -0.185715 1.150478 3 6 0 1.078929 -0.895537 2.096838 4 6 0 0.710919 -0.835247 3.474632 5 6 0 -0.333874 -0.048394 3.872335 6 6 0 -1.043843 0.704702 2.911567 7 6 0 -0.693251 0.627131 1.574192 8 1 0 -1.279724 1.202845 0.870451 9 1 0 -1.874244 1.338928 3.206097 10 7 0 -0.756443 -0.056955 5.283291 11 6 0 -1.092176 1.049068 5.807696 12 6 0 -1.484059 1.180184 7.143177 13 6 0 -2.009195 2.403095 7.619497 14 6 0 -2.432702 2.562778 8.951202 15 6 0 -2.300339 1.506470 9.859534 16 6 0 -1.767614 0.282455 9.415807 17 6 0 -1.379629 0.118077 8.106726 18 1 0 -0.980649 -0.821711 7.750774 19 1 0 -1.656796 -0.535636 10.116388 20 1 0 -2.587923 1.660070 10.890804 21 8 0 -2.964776 3.753117 9.255111 22 6 0 -3.344888 3.983392 10.571780 23 1 0 -4.036143 3.224753 10.961278 24 1 0 -2.446638 3.983721 11.214579 25 1 0 -3.861339 4.941603 10.604878 26 8 0 -2.120739 3.477232 6.762424 27 1 0 -2.490728 4.228610 7.248667 28 1 0 -1.121293 1.969825 5.208730 29 1 0 1.255866 -1.417696 4.202650 30 1 0 1.901454 -1.522704 1.778254 31 1 0 0.173261 0.620886 -0.857400 32 1 0 1.805496 0.170970 -0.423411 33 1 0 0.587718 -1.093349 -0.776114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505597 0.000000 3 C 2.555028 1.360709 0.000000 4 C 3.856529 2.432328 1.427369 0.000000 5 C 4.324844 2.824110 2.421994 1.367076 0.000000 6 C 3.780799 2.449068 2.780416 2.401598 1.412192 7 C 2.489763 1.431722 2.394222 2.778833 2.422178 8 H 2.694362 2.202284 3.386809 3.859823 3.386966 9 H 4.625230 3.428141 3.865814 3.388542 2.177447 10 N 5.796648 4.295263 3.771643 2.455634 1.472900 11 C 6.498682 5.045846 4.718649 3.499283 2.350546 12 C 7.892259 6.430594 6.028521 4.726321 3.678415 13 C 8.770066 7.374686 7.135632 5.921637 4.780975 14 C 10.156994 8.744535 8.442382 7.170896 6.084257 15 C 10.744589 9.275690 8.800486 7.437627 6.490850 16 C 10.058195 8.559314 7.940893 6.533754 5.735429 17 C 8.689017 7.188333 6.571961 5.170639 4.364789 18 H 8.278178 6.774417 6.017832 4.598584 4.007321 19 H 10.712499 9.206921 8.480973 7.057532 6.401228 20 H 11.825952 10.356050 9.864622 8.491677 7.566934 21 O 10.970848 9.621089 9.444703 8.244863 7.095591 22 C 12.332749 10.964293 10.733068 9.488855 8.378787 23 H 12.696905 11.296931 11.032635 9.750285 8.641377 24 H 12.647773 11.261041 10.925657 9.648803 8.638881 25 H 12.887726 11.571084 11.439632 10.252704 9.092316 26 O 8.440974 7.162286 7.150293 6.117626 4.896483 27 H 9.305820 8.066500 8.095720 7.080715 5.860409 28 H 6.194073 4.842528 4.768139 3.772602 2.545425 29 H 4.727708 3.399243 2.176787 1.079918 2.123998 30 H 2.771792 2.101514 1.082304 2.183499 3.399332 31 H 1.082524 2.176374 3.441990 4.601728 4.803698 32 H 1.104239 2.135740 2.831429 4.171967 4.804004 33 H 1.088233 2.137376 2.921347 4.260356 4.852766 6 7 8 9 10 6 C 0.000000 7 C 1.384740 0.000000 8 H 2.114223 1.081965 0.000000 9 H 1.085613 2.136472 2.413962 0.000000 10 N 2.507547 3.772185 4.618882 2.740931 0.000000 11 C 2.916931 4.273140 4.943198 2.732026 1.269253 12 C 4.280934 5.651977 6.276094 3.959551 2.349280 13 C 5.097161 6.436728 6.893645 4.541890 3.616503 14 C 6.469820 7.822576 8.275102 5.900502 4.808993 15 C 7.106044 8.485450 9.051931 6.669172 5.076408 16 C 6.557993 7.922372 8.608615 6.299841 4.267945 17 C 5.238946 6.588190 7.317812 5.074572 2.896685 18 H 5.074628 6.350740 7.178238 5.110867 2.592989 19 H 7.336456 8.674650 9.415511 7.163337 4.939494 20 H 8.183223 9.563263 10.115726 7.724454 6.143834 21 O 7.295435 8.598147 8.924450 6.603646 5.930324 22 C 8.644274 9.962543 10.301074 7.962994 7.140908 23 H 8.949992 10.297570 10.654142 8.268795 7.332501 24 H 9.036581 10.357515 10.774783 8.453304 7.373195 25 H 9.223700 10.497844 10.742537 8.465800 7.933804 26 O 4.865771 6.089217 6.371459 4.156990 4.066893 27 H 5.772507 6.957100 7.162641 5.007264 5.023595 28 H 2.623641 3.898194 4.408403 2.230584 2.060707 29 H 3.385281 3.858648 4.939635 4.288319 2.658720 30 H 3.862708 3.375785 4.286329 4.948087 4.636607 31 H 3.961500 2.581380 2.331376 4.606503 6.247551 32 H 4.418787 3.231445 3.501061 5.298862 6.259547 33 H 4.415197 3.181960 3.386890 5.275910 6.292636 11 12 13 14 15 11 C 0.000000 12 C 1.397954 0.000000 13 C 2.440684 1.413562 0.000000 14 C 3.737641 2.465856 1.406519 0.000000 15 C 4.252796 2.855061 2.430323 1.399419 0.000000 16 C 3.749983 2.459912 2.789660 2.420346 1.406735 17 C 2.496980 1.437847 2.419721 2.792609 2.418197 18 H 2.699593 2.151786 3.387405 3.873532 3.407181 19 H 4.625463 3.437130 3.872311 3.399979 2.156460 20 H 5.333720 3.936180 3.404183 2.145001 1.081580 21 O 4.764786 3.643182 2.326140 1.338795 2.419551 22 C 6.031705 4.803746 3.605189 2.340192 2.780920 23 H 6.321389 5.027055 3.993888 2.655115 2.679431 24 H 6.299297 5.036138 3.951500 2.672480 2.827423 25 H 6.770011 5.637650 4.334392 3.230240 3.846088 26 O 2.804538 2.413869 1.378690 2.392550 3.675357 27 H 3.760563 3.212072 1.924030 2.382643 3.776628 28 H 1.098819 2.120665 2.605358 4.009674 4.820252 29 H 3.764890 4.785695 6.077327 7.210995 7.293674 30 H 5.640233 6.895630 8.051409 9.323479 9.598857 31 H 6.797659 8.189552 8.932926 10.332989 11.034294 32 H 6.927788 8.312216 9.177288 10.562502 11.152596 33 H 7.124503 8.495668 9.458084 10.821778 11.323292 16 17 18 19 20 16 C 0.000000 17 C 1.375225 0.000000 18 H 2.147284 1.081244 0.000000 19 H 1.082759 2.131409 2.476922 0.000000 20 H 2.178612 3.404234 4.313045 2.507557 0.000000 21 O 3.674849 4.128558 5.208536 4.565744 2.682975 22 C 4.185810 4.987925 6.052827 4.845477 2.464264 23 H 4.023907 4.985676 6.001437 4.529421 2.133200 24 H 4.170855 5.073506 6.102397 4.717464 2.350350 25 H 5.244543 5.972105 7.046990 5.924422 3.531544 26 O 4.167942 3.693279 4.556046 5.250469 4.534739 27 H 4.559773 4.343648 5.295110 5.622926 4.457803 28 H 4.578695 3.448781 3.778154 5.536173 5.876472 29 H 6.261705 4.954417 4.236317 6.650859 8.305345 30 H 8.663306 7.314864 6.668501 9.119206 10.645334 31 H 10.460416 9.111522 8.804161 11.185288 12.112982 32 H 10.468512 9.105551 8.692831 11.116389 12.228287 33 H 10.550624 9.178390 8.674178 11.135326 12.400927 21 22 23 24 25 21 O 0.000000 22 C 1.389651 0.000000 23 H 2.082787 1.097759 0.000000 24 H 2.039892 1.104556 1.779528 0.000000 25 H 2.009525 1.089029 1.762143 1.814016 0.000000 26 O 2.646129 4.033104 4.622000 4.492708 4.465256 27 H 2.115805 3.439884 4.144817 3.973710 3.694737 28 H 4.790800 6.145009 6.569856 6.471672 6.742234 29 H 8.371290 9.534386 9.758931 9.594321 10.373764 30 H 10.364260 11.626147 11.921465 11.758863 12.365530 31 H 11.041786 12.422157 12.813288 12.802547 12.896914 32 H 11.369304 12.726164 13.155283 12.963816 13.285146 33 H 11.693328 13.038918 13.333883 13.370141 13.628709 26 27 28 29 30 26 O 0.000000 27 H 0.968448 0.000000 28 H 2.384352 3.337485 0.000000 29 H 6.474120 7.429398 4.258918 0.000000 30 H 8.125230 9.071620 5.753514 2.511077 0.000000 31 H 8.454755 9.263954 6.347711 5.561650 3.811600 32 H 8.830794 9.684150 6.597195 4.922031 2.779400 33 H 9.222554 10.109262 6.937010 5.033856 2.904314 31 32 33 31 H 0.000000 32 H 1.747845 0.000000 33 H 1.765498 1.790498 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.466858 -0.888528 -0.100076 2 6 0 5.075398 -0.317728 -0.030417 3 6 0 4.685083 0.898831 -0.498572 4 6 0 3.321531 1.316864 -0.440632 5 6 0 2.371395 0.488413 0.088338 6 6 0 2.748197 -0.782850 0.574337 7 6 0 4.075707 -1.174548 0.531991 8 1 0 4.322097 -2.147130 0.936991 9 1 0 2.009326 -1.457961 0.994874 10 7 0 0.982645 0.961728 0.217873 11 6 0 0.050381 0.140149 -0.040763 12 6 0 -1.306278 0.472577 0.016184 13 6 0 -2.295799 -0.528395 -0.114434 14 6 0 -3.668708 -0.231790 -0.040667 15 6 0 -4.091221 1.092113 0.124068 16 6 0 -3.127781 2.110265 0.242616 17 6 0 -1.785125 1.816041 0.198427 18 1 0 -1.035158 2.588116 0.301090 19 1 0 -3.449699 3.136991 0.363324 20 1 0 -5.150767 1.309146 0.132680 21 8 0 -4.496964 -1.280567 -0.120862 22 6 0 -5.864997 -1.036544 -0.112698 23 1 0 -6.193673 -0.445623 0.752091 24 1 0 -6.140343 -0.480168 -1.026302 25 1 0 -6.372922 -1.998498 -0.061298 26 8 0 -1.917689 -1.839075 -0.314275 27 1 0 -2.713084 -2.386788 -0.386721 28 1 0 0.275883 -0.904721 -0.295321 29 1 0 3.042103 2.292366 -0.810147 30 1 0 5.440443 1.555246 -0.910800 31 1 0 6.521267 -1.928777 0.194504 32 1 0 6.817715 -0.847405 -1.146285 33 1 0 7.137679 -0.308986 0.531098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3998031 0.1501101 0.1373554 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.9129470116 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.25D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 1.96D-07 NBFU= 575 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002301 0.001017 -0.002206 Ang= -0.38 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000841 0.001245 -0.001487 Ang= -0.24 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) = -786.030765646 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0041 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 0.019595008 -0.007113995 0.005436619 2 6 -0.038915438 0.038252044 -0.011688548 3 6 0.005452919 -0.008832474 0.026790382 4 6 0.014339713 -0.011606860 -0.024792841 5 6 -0.029724963 0.014347525 0.029785336 6 6 0.003792438 -0.003872746 -0.002883786 7 6 0.010895922 -0.009261415 0.011361877 8 1 0.002670418 -0.000523724 -0.004474738 9 1 0.000448395 -0.002979454 0.000992288 10 7 0.022580709 -0.012249209 -0.032283709 11 6 0.004717797 0.009231206 -0.041079867 12 6 -0.018967361 0.002403721 0.067959915 13 6 0.002395367 0.004395959 -0.011263660 14 6 0.009715380 -0.033629853 0.004484317 15 6 0.003135359 0.004416700 -0.011124678 16 6 -0.001490299 0.005095880 0.002089285 17 6 -0.000368745 0.010413956 -0.017545041 18 1 0.000405423 -0.000564631 0.000881330 19 1 -0.000317375 0.000129933 0.000316288 20 1 0.000540031 -0.004385262 -0.000844923 21 8 -0.006687472 0.018012822 -0.016091545 22 6 -0.000545269 0.002738139 0.024048918 23 1 0.000482197 -0.000095862 -0.004010914 24 1 -0.006612745 0.003855721 -0.000110272 25 1 0.004100922 0.001261123 -0.000465507 26 8 0.000227615 -0.007369864 0.003690115 27 1 0.000355277 -0.002604873 0.001010050 28 1 0.002482000 -0.001161746 0.002480577 29 1 0.000248553 -0.001388248 0.001476940 30 1 0.003186154 -0.001524389 0.003618315 31 1 -0.005909352 0.002066068 0.000774332 32 1 -0.004849732 -0.005661418 -0.003140114 33 1 0.002621152 -0.001794774 -0.005396740 ------------------------------------------------------------------- Cartesian Forces: Max 0.067959915 RMS 0.014148668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045305455 RMS 0.007289214 Search for a local minimum. Step number 43 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.16706030 RMS(Int)= 0.01289404 Iteration 2 RMS(Cart)= 0.03354018 RMS(Int)= 0.00044766 Iteration 3 RMS(Cart)= 0.00094904 RMS(Int)= 0.00000073 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 42 40 ITU= 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 1 1 1 -1 1 1 ITU= 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99825. Iteration 1 RMS(Cart)= 0.12743217 RMS(Int)= 0.01065219 Iteration 2 RMS(Cart)= 0.01569962 RMS(Int)= 0.00302946 Iteration 3 RMS(Cart)= 0.00017829 RMS(Int)= 0.00302672 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00302672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 0.00420 0.01328 0.00000 0.02229 2.85844 R2 2.06128 -0.00049 0.00044 0.00000 -0.01517 2.04611 R3 2.08465 -0.00496 -0.01832 0.00000 -0.01627 2.06839 R4 2.06549 0.00073 0.00210 0.00000 -0.00693 2.05856 R5 2.75447 -0.02136 -0.11077 0.00000 -0.29363 2.46084 R6 2.53216 0.03203 0.10304 0.00000 0.27694 2.80910 R7 2.52981 0.02794 0.08832 0.00000 0.25564 2.78545 R8 2.05165 -0.00015 -0.00085 0.00000 -0.00725 2.04440 R9 2.74493 -0.01940 -0.09865 0.00000 -0.26076 2.48417 R10 2.05133 -0.00151 -0.00436 0.00000 -0.01494 2.03639 R11 2.58685 0.00981 0.05736 0.00000 0.13888 2.72573 R12 2.65676 -0.00036 -0.00248 0.00000 0.12413 2.78090 R13 2.71570 -0.01892 -0.08812 0.00000 -0.18672 2.52898 R14 2.04757 0.00008 -0.00012 0.00000 0.00382 2.05139 R15 2.05571 -0.00139 -0.00548 0.00000 -0.01657 2.03914 R16 2.42839 -0.00369 -0.01588 0.00000 -0.04573 2.38266 R17 2.71302 0.01491 0.05526 0.00000 -0.01602 2.69700 R18 2.06601 -0.00043 -0.00002 0.00000 0.01044 2.07645 R19 2.67304 -0.00950 -0.03287 0.00000 -0.03475 2.63829 R20 2.67370 -0.00698 -0.01750 0.00000 0.02588 2.69958 R21 2.63797 0.00461 0.01920 0.00000 0.03914 2.67711 R22 2.57361 0.00061 0.00068 0.00000 0.03242 2.60603 R23 2.63492 -0.00621 -0.01979 0.00000 -0.01013 2.62479 R24 2.59859 -0.00076 -0.00342 0.00000 -0.07205 2.52654 R25 2.63604 0.00200 0.01066 0.00000 0.03305 2.66909 R26 2.04261 -0.00008 0.00086 0.00000 0.00214 2.04475 R27 2.60528 0.00053 0.00066 0.00000 -0.00579 2.59949 R28 2.04852 -0.00073 -0.00240 0.00000 -0.00480 2.04372 R29 2.04693 -0.00094 -0.00303 0.00000 -0.00670 2.04023 R30 2.68874 -0.00077 -0.00149 0.00000 -0.06417 2.62456 R31 2.06638 -0.00046 0.00003 0.00000 0.00811 2.07449 R32 2.07193 -0.00159 -0.00554 0.00000 0.00984 2.08177 R33 2.05747 -0.00085 -0.00209 0.00000 -0.00160 2.05587 R34 1.83235 -0.00126 -0.00323 0.00000 -0.00548 1.82687 A1 1.98175 -0.00060 -0.03886 0.00000 -0.04152 1.94022 A2 1.89971 0.00128 0.04329 0.00000 0.04232 1.94203 A3 1.93686 0.00101 0.00685 0.00000 -0.01379 1.92307 A4 1.88933 -0.00109 -0.00738 0.00000 -0.04467 1.84466 A5 1.94900 -0.00456 -0.06967 0.00000 -0.12148 1.82752 A6 1.79668 0.00456 0.07292 0.00000 0.18515 1.98183 A7 1.98228 0.01979 0.12669 0.00000 0.33987 2.32214 A8 2.24628 -0.01762 -0.12635 0.00000 -0.35112 1.89516 A9 2.04990 -0.00201 0.00420 0.00000 0.01370 2.06360 A10 2.13302 -0.00382 -0.01515 0.00000 -0.02800 2.10502 A11 2.07249 -0.00016 0.01199 0.00000 0.00301 2.07549 A12 2.07761 0.00397 0.00318 0.00000 0.02498 2.10259 A13 2.09619 0.00237 0.01016 0.00000 0.01048 2.10667 A14 2.13669 -0.00163 -0.02834 0.00000 -0.07299 2.06370 A15 2.05014 -0.00074 0.01828 0.00000 0.06256 2.11270 A16 2.05293 0.00305 0.01182 0.00000 0.04499 2.09792 A17 2.02755 0.00182 0.03198 0.00000 0.09284 2.12040 A18 2.20065 -0.00485 -0.04268 0.00000 -0.13650 2.06415 A19 2.11697 -0.00114 -0.01475 0.00000 -0.03691 2.08007 A20 2.10107 0.00058 -0.01062 0.00000 -0.00407 2.09701 A21 2.06496 0.00056 0.02503 0.00000 0.04091 2.10586 A22 2.11707 0.00154 0.00335 0.00000 -0.00432 2.11276 A23 2.09827 0.00036 -0.01462 0.00000 0.01127 2.10955 A24 2.06767 -0.00190 0.01139 0.00000 -0.00688 2.06079 A25 2.07144 0.00631 0.02388 0.00000 0.00868 2.08013 A26 2.13844 -0.00118 -0.00793 0.00000 0.00765 2.14609 A27 2.09989 0.00307 0.02550 0.00000 0.03407 2.13397 A28 2.04484 -0.00189 -0.01767 0.00000 -0.04181 2.00303 A29 2.09178 -0.00071 -0.00181 0.00000 0.00919 2.10097 A30 2.14328 -0.00309 -0.01926 0.00000 -0.00865 2.13462 A31 2.04810 0.00381 0.02109 0.00000 -0.00058 2.04753 A32 2.10786 -0.00059 -0.00699 0.00000 0.01335 2.12121 A33 2.08798 0.00140 0.01189 0.00000 0.01215 2.10013 A34 2.08732 -0.00080 -0.00487 0.00000 -0.02548 2.06184 A35 2.10353 -0.00097 -0.00391 0.00000 -0.01258 2.09095 A36 1.99394 -0.00272 -0.00961 0.00000 0.01789 2.01183 A37 2.18569 0.00369 0.01354 0.00000 -0.00530 2.18039 A38 2.08043 -0.00007 0.00385 0.00000 0.00384 2.08427 A39 2.09024 0.00200 0.01614 0.00000 0.00463 2.09487 A40 2.11188 -0.00191 -0.01936 0.00000 -0.00791 2.10398 A41 2.10683 -0.00089 -0.00394 0.00000 -0.00342 2.10341 A42 2.09001 -0.00046 -0.00835 0.00000 -0.01312 2.07689 A43 2.08633 0.00135 0.01230 0.00000 0.01654 2.10288 A44 2.11883 -0.00127 -0.00932 0.00000 0.00015 2.11898 A45 2.04437 0.00169 0.01308 0.00000 0.00431 2.04868 A46 2.11998 -0.00042 -0.00375 0.00000 -0.00446 2.11552 A47 2.07087 0.00032 -0.00713 0.00000 -0.01665 2.05423 A48 1.94310 -0.00016 -0.00542 0.00000 0.02716 1.97026 A49 1.92783 0.00141 0.00981 0.00000 -0.01204 1.91579 A50 1.85729 -0.00135 -0.00634 0.00000 0.01640 1.87369 A51 1.91034 0.00023 0.00340 0.00000 -0.02542 1.88493 A52 1.90550 0.00024 0.00586 0.00000 -0.02546 1.88004 A53 1.91910 -0.00041 -0.00770 0.00000 0.02048 1.93957 A54 1.87256 0.00155 0.00690 0.00000 0.03430 1.90686 D1 -3.02326 -0.00290 -0.03306 0.00000 0.00574 -3.01753 D2 0.01011 -0.00092 0.09566 0.00000 0.19007 0.20018 D3 -0.91763 -0.00376 -0.03831 0.00000 -0.04890 -0.96653 D4 2.11574 -0.00179 0.09041 0.00000 0.13543 2.25117 D5 1.04760 0.00293 0.08173 0.00000 0.20006 1.24767 D6 -2.20221 0.00491 0.21045 0.00000 0.38440 -1.81781 D7 3.03311 0.00107 0.12962 0.00000 0.20035 -3.04973 D8 -0.12101 0.00095 0.13057 0.00000 0.19889 0.07788 D9 -0.01335 0.00058 0.01473 0.00000 0.02332 0.00996 D10 3.11572 0.00046 0.01568 0.00000 0.02186 3.13757 D11 -3.01056 -0.00337 -0.13634 0.00000 -0.18205 3.09057 D12 0.15091 -0.00317 -0.14646 0.00000 -0.21675 -0.06584 D13 0.01924 -0.00024 -0.00469 0.00000 -0.00715 0.01209 D14 -3.10247 -0.00004 -0.01481 0.00000 -0.04184 3.13887 D15 -0.00657 -0.00075 -0.02278 0.00000 -0.01816 -0.02473 D16 3.15481 -0.00056 -0.02971 0.00000 -0.05384 3.10097 D17 -3.13560 -0.00061 -0.02379 0.00000 -0.01652 3.13106 D18 0.02577 -0.00042 -0.03072 0.00000 -0.05220 -0.02643 D19 0.02021 0.00078 0.02033 0.00000 -0.00357 0.01665 D20 3.09724 0.00095 0.04021 0.00000 0.01937 3.11662 D21 -3.14019 0.00058 0.02659 0.00000 0.03159 -3.10860 D22 -0.06316 0.00075 0.04646 0.00000 0.05454 -0.00863 D23 -0.01452 -0.00045 -0.01026 0.00000 0.01983 0.00531 D24 -3.17693 -0.00066 -0.02419 0.00000 0.01677 3.12302 D25 -3.08439 -0.00096 -0.03457 0.00000 -0.01159 -3.09599 D26 0.03637 -0.00117 -0.04851 0.00000 -0.01465 0.02172 D27 2.53922 -0.00103 -0.02664 0.00000 -0.11337 2.42585 D28 -0.67317 -0.00048 -0.00311 0.00000 -0.08341 -0.75658 D29 -0.00551 0.00023 0.00285 0.00000 -0.01448 -0.01999 D30 3.11654 0.00006 0.01265 0.00000 0.01947 3.13601 D31 3.15649 0.00043 0.01720 0.00000 -0.01087 -3.13757 D32 -0.00465 0.00026 0.02700 0.00000 0.02308 0.01843 D33 -3.12628 -0.00368 -0.06511 0.00000 -0.05581 3.10110 D34 0.02005 -0.00404 -0.08578 0.00000 -0.04473 -0.02468 D35 -3.21424 0.00010 0.04805 0.00000 0.26358 -2.95066 D36 -0.08014 0.00026 0.05420 0.00000 0.28350 0.20336 D37 -0.07724 0.00046 0.06773 0.00000 0.25344 0.17621 D38 -3.22632 0.00062 0.07389 0.00000 0.27336 -2.95296 D39 3.10632 0.00057 0.03447 0.00000 0.05198 -3.12488 D40 -0.02836 0.00045 0.02818 0.00000 0.04386 0.01550 D41 -0.02817 0.00044 0.02867 0.00000 0.03307 0.00490 D42 3.12033 0.00032 0.02239 0.00000 0.02495 -3.13791 D43 3.14557 -0.00013 -0.00436 0.00000 -0.01462 3.13095 D44 0.00083 -0.00004 -0.00031 0.00000 -0.00905 -0.00822 D45 -0.00335 0.00002 0.00163 0.00000 0.00476 0.00142 D46 3.13510 0.00011 0.00568 0.00000 0.01034 -3.13774 D47 0.04470 -0.00063 -0.04395 0.00000 -0.05249 -0.00778 D48 -3.08985 -0.00081 -0.05136 0.00000 -0.05337 3.13996 D49 -3.10379 -0.00051 -0.03766 0.00000 -0.04439 3.13500 D50 0.04483 -0.00069 -0.04508 0.00000 -0.04528 -0.00045 D51 -3.18684 0.00033 0.04671 0.00000 0.09776 -3.08908 D52 -0.03842 0.00022 0.04050 0.00000 0.08976 0.05134 D53 -0.02875 0.00036 0.02793 0.00000 0.03296 0.00422 D54 3.07492 0.00083 0.06645 0.00000 0.08346 -3.12480 D55 3.10500 0.00054 0.03621 0.00000 0.03403 3.13903 D56 -0.07452 0.00101 0.07473 0.00000 0.08453 0.01001 D57 -3.04950 -0.00108 -0.08915 0.00000 -0.13240 3.10128 D58 0.09951 -0.00125 -0.09698 0.00000 -0.13331 -0.03380 D59 -0.00282 0.00013 0.00243 0.00000 0.00481 0.00198 D60 3.13644 0.00015 0.00586 0.00000 0.00366 3.14010 D61 -3.10601 -0.00043 -0.03657 0.00000 -0.04625 3.13093 D62 0.03325 -0.00040 -0.03314 0.00000 -0.04739 -0.01414 D63 0.01887 -0.00026 -0.01719 0.00000 -0.02374 -0.00487 D64 -3.11944 -0.00036 -0.02141 0.00000 -0.02955 3.13420 D65 -3.12040 -0.00028 -0.02063 0.00000 -0.02254 3.14025 D66 0.02448 -0.00038 -0.02484 0.00000 -0.02834 -0.00387 D67 -0.94438 -0.00176 -0.12434 0.00000 -0.13367 -1.07806 D68 1.18182 -0.00061 -0.11693 0.00000 -0.15610 1.02572 D69 -3.01889 -0.00114 -0.12461 0.00000 -0.12839 3.13591 Item Value Threshold Converged? Maximum Force 0.045305 0.000450 NO RMS Force 0.007289 0.000300 NO Maximum Displacement 0.718471 0.001800 NO RMS Displacement 0.131872 0.001200 NO Predicted change in Energy=-6.115043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593183 -0.129940 -0.316413 2 6 0 0.509642 -0.205185 1.192026 3 6 0 1.166950 -0.886995 2.085811 4 6 0 0.776958 -0.834301 3.506303 5 6 0 -0.223008 -0.077321 3.900179 6 6 0 -0.967577 0.699126 2.939324 7 6 0 -0.630960 0.633192 1.645751 8 1 0 -1.203217 1.217309 0.941681 9 1 0 -1.804077 1.310542 3.263131 10 7 0 -0.646909 -0.035332 5.308764 11 6 0 -0.958783 1.072291 5.824167 12 6 0 -1.426377 1.199929 7.166532 13 6 0 -1.970212 2.405758 7.613050 14 6 0 -2.423340 2.565814 8.945716 15 6 0 -2.338430 1.503116 9.836067 16 6 0 -1.794720 0.274568 9.400192 17 6 0 -1.349605 0.127329 8.106964 18 1 0 -0.925870 -0.804513 7.763822 19 1 0 -1.730573 -0.547893 10.099525 20 1 0 -2.697753 1.616510 10.850380 21 8 0 -2.919345 3.772287 9.238869 22 6 0 -3.423419 3.969676 10.517883 23 1 0 -4.274015 3.314742 10.747352 24 1 0 -2.635009 3.777289 11.262850 25 1 0 -3.773102 4.998355 10.573694 26 8 0 -2.077992 3.480772 6.756014 27 1 0 -2.428920 4.240464 7.240063 28 1 0 -0.903965 2.016087 5.264146 29 1 0 1.323121 -1.443101 4.207951 30 1 0 1.996701 -1.503792 1.767253 31 1 0 -0.045547 0.653368 -0.704763 32 1 0 1.605794 0.123243 -0.645869 33 1 0 0.207520 -1.046889 -0.760416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512624 0.000000 3 C 2.583220 1.302218 0.000000 4 C 3.891409 2.413115 1.473997 0.000000 5 C 4.295182 2.808418 2.424765 1.314567 0.000000 6 C 3.704476 2.460284 2.792932 2.390871 1.442392 7 C 2.435361 1.486510 2.395224 2.756342 2.398687 8 H 2.573896 2.240546 3.369692 3.835034 3.374846 9 H 4.542575 3.455459 3.878435 3.364703 2.198130 10 N 5.761024 4.279485 3.795107 2.431997 1.471587 11 C 6.446758 5.024435 4.725764 3.467042 2.358963 12 C 7.863946 6.435623 6.074070 4.731813 3.707901 13 C 8.710750 7.361810 7.157820 5.908494 4.796230 14 C 10.107104 8.740739 8.477639 7.168675 6.106151 15 C 10.692712 9.260089 8.835541 7.432030 6.496735 16 C 10.013897 8.538983 7.976270 6.525415 5.730991 17 C 8.648347 7.168244 6.604255 5.158786 4.359833 18 H 8.249410 6.753398 6.051984 4.585518 3.993815 19 H 10.680182 9.191275 8.528202 7.059767 6.397350 20 H 11.771900 10.338750 9.900562 8.486198 7.569592 21 O 10.902690 9.608845 9.464299 8.230772 7.112758 22 C 12.260585 10.948518 10.759116 9.480697 8.391355 23 H 12.568308 11.250667 11.058074 9.754982 8.648731 24 H 12.639897 11.276986 10.973991 9.647398 8.653594 25 H 12.804620 11.551381 11.449262 10.230881 9.105024 26 O 8.378046 7.158218 7.170623 6.109927 4.925118 27 H 9.237634 8.060874 8.110945 7.069077 5.887627 28 H 6.163564 4.849174 4.776859 3.747028 2.589685 29 H 4.767292 3.360058 2.199345 1.077609 2.085807 30 H 2.863388 2.056359 1.081852 2.227170 3.392830 31 H 1.082757 2.154799 3.410304 4.541228 4.665929 32 H 1.094543 2.165011 2.945376 4.341013 4.904212 33 H 1.089344 2.147504 3.007837 4.309797 4.779808 6 7 8 9 10 6 C 0.000000 7 C 1.338279 0.000000 8 H 2.077165 1.079067 0.000000 9 H 1.085548 2.109722 2.399761 0.000000 10 N 2.501301 3.723553 4.577117 2.708326 0.000000 11 C 2.908892 4.214195 4.890751 2.707432 1.260847 12 C 4.281425 5.606506 6.228874 3.923192 2.363207 13 C 5.075588 6.367437 6.819667 4.488752 3.608295 14 C 6.456046 7.761260 8.208029 5.852433 4.811350 15 C 7.077479 8.411511 8.971092 6.597432 5.071937 16 C 6.527422 7.849479 8.531415 6.223893 4.260668 17 C 5.213195 6.520708 7.249191 5.006921 2.889665 18 H 5.053558 6.291642 7.120835 5.049844 2.587811 19 H 7.307920 8.606417 9.341314 7.084876 4.938465 20 H 8.149842 9.484923 10.028724 7.645824 6.135475 21 O 7.275850 8.529131 8.849651 6.558464 5.925171 22 C 8.611750 9.881533 10.208255 7.894599 7.133304 23 H 8.873517 10.163746 10.487145 8.132096 7.345553 24 H 9.029757 10.314561 10.729867 8.412537 7.344369 25 H 9.199889 10.422854 10.661908 8.421481 7.926574 26 O 4.851567 6.026393 6.300394 4.121305 4.062699 27 H 5.759598 6.895028 7.093055 4.979042 5.018756 28 H 2.672682 3.883261 4.405825 2.304789 2.067943 29 H 3.383171 3.833313 4.912096 4.272541 2.659816 30 H 3.874730 3.389109 4.280822 4.960246 4.656968 31 H 3.759202 2.422402 2.090218 4.389589 6.082636 32 H 4.450560 3.242628 3.407028 5.321389 6.368475 33 H 4.256465 3.052107 3.164476 5.078675 6.211944 11 12 13 14 15 11 C 0.000000 12 C 1.427193 0.000000 13 C 2.449740 1.396123 0.000000 14 C 3.757607 2.454602 1.416665 0.000000 15 C 4.264315 2.837284 2.427375 1.388979 0.000000 16 C 3.758072 2.445650 2.786870 2.418991 1.412422 17 C 2.501371 1.428558 2.412540 2.793318 2.420819 18 H 2.699211 2.150593 3.379234 3.872776 3.408031 19 H 4.636738 3.427807 3.868338 3.392105 2.155351 20 H 5.346308 3.919269 3.410650 2.145746 1.082036 21 O 4.774303 3.624990 2.326271 1.336987 2.417280 22 C 6.041543 4.784478 3.604956 2.332959 2.779567 23 H 6.344849 5.040213 3.994698 2.689198 2.803377 24 H 6.301271 4.988325 3.955261 2.623277 2.701024 25 H 6.774391 5.616396 4.328669 3.223263 3.849555 26 O 2.814560 2.407358 1.379051 2.398168 3.669561 27 H 3.768738 3.202397 1.927609 2.390342 3.773658 28 H 1.098808 2.134971 2.608847 4.020530 4.819055 29 H 3.761175 4.826858 6.103644 7.249399 7.332315 30 H 5.641776 6.941166 8.074301 9.361025 9.640571 31 H 6.605787 8.010163 8.715574 10.121418 10.820744 32 H 7.024181 8.449079 9.284797 10.686374 11.284146 33 H 7.014836 8.399662 9.315483 10.685600 11.192401 16 17 18 19 20 16 C 0.000000 17 C 1.375589 0.000000 18 H 2.144067 1.079641 0.000000 19 H 1.081491 2.138074 2.483729 0.000000 20 H 2.172400 3.400220 4.304388 2.486737 0.000000 21 O 3.677613 4.126865 5.205458 4.562659 2.700638 22 C 4.189954 4.987672 6.051073 4.842436 2.484862 23 H 4.147819 5.067883 6.089318 4.669982 2.319312 24 H 4.055198 4.993405 6.013091 4.569303 2.200690 25 H 5.254071 5.973692 7.048076 5.929387 3.559467 26 O 4.165533 3.687980 4.550464 5.246895 4.541301 27 H 4.560339 4.339853 5.290111 5.620727 4.471219 28 H 4.575283 3.442037 3.768905 5.535175 5.880761 29 H 6.295291 4.981166 4.255582 6.696050 8.345688 30 H 8.706273 7.351888 6.707403 9.177857 10.690060 31 H 10.262223 8.923218 8.638132 11.000681 11.894670 32 H 10.607061 9.238316 8.831362 11.271435 12.365845 33 H 10.439980 9.079309 8.602671 11.042804 12.261521 21 22 23 24 25 21 O 0.000000 22 C 1.388860 0.000000 23 H 2.078461 1.097774 0.000000 24 H 2.043861 1.101626 1.779333 0.000000 25 H 2.003472 1.087921 1.765112 1.805878 0.000000 26 O 2.637693 4.025030 4.558603 4.550798 4.444225 27 H 2.110671 3.436053 4.069694 4.054604 3.673461 28 H 4.790033 6.145398 6.565767 6.487126 6.731803 29 H 8.396959 9.573038 9.835079 9.627610 10.391657 30 H 10.384101 11.658048 11.965882 11.811389 12.374245 31 H 10.810282 12.180136 12.494551 12.636770 12.648208 32 H 11.467365 12.834228 13.212241 13.158801 13.363302 33 H 11.532018 12.866611 13.097203 13.263167 13.448136 26 27 28 29 30 26 O 0.000000 27 H 0.966740 0.000000 28 H 2.397773 3.343291 0.000000 29 H 6.504208 7.454826 4.247522 0.000000 30 H 8.144737 9.084836 5.747318 2.532667 0.000000 31 H 8.233362 9.037035 6.182375 5.513909 3.864580 32 H 8.923629 9.768232 6.694029 5.108121 2.936530 33 H 9.067525 9.945581 6.849275 5.107467 3.130342 31 32 33 31 H 0.000000 32 H 1.735347 0.000000 33 H 1.719887 1.826883 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.412242 -0.965358 0.082659 2 6 0 5.073240 -0.280371 -0.078263 3 6 0 4.721931 0.890326 -0.527510 4 6 0 3.317194 1.331079 -0.455958 5 6 0 2.389867 0.540291 0.036795 6 6 0 2.740807 -0.767128 0.534782 7 6 0 4.019673 -1.159312 0.493725 8 1 0 4.263017 -2.138702 0.875777 9 1 0 1.977171 -1.412677 0.957324 10 7 0 0.987839 0.974063 0.145090 11 6 0 0.068634 0.160756 -0.143576 12 6 0 -1.317082 0.479755 -0.021464 13 6 0 -2.284437 -0.520566 -0.134339 14 6 0 -3.667249 -0.228441 -0.037199 15 6 0 -4.082874 1.078230 0.184450 16 6 0 -3.117622 2.102255 0.305269 17 6 0 -1.776552 1.813692 0.202764 18 1 0 -1.029541 2.588660 0.286577 19 1 0 -3.448895 3.117441 0.476385 20 1 0 -5.137436 1.303041 0.274790 21 8 0 -4.483083 -1.279853 -0.165582 22 6 0 -5.847472 -1.058662 -0.029753 23 1 0 -6.121916 -0.680744 0.963708 24 1 0 -6.181923 -0.322774 -0.778211 25 1 0 -6.346784 -2.015043 -0.169738 26 8 0 -1.909921 -1.830659 -0.346886 27 1 0 -2.701635 -2.376408 -0.446545 28 1 0 0.276896 -0.858704 -0.496715 29 1 0 3.075294 2.321870 -0.803893 30 1 0 5.480413 1.540501 -0.942697 31 1 0 6.289352 -1.998487 0.382504 32 1 0 6.959402 -0.995192 -0.864837 33 1 0 6.973949 -0.506410 0.895385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3905639 0.1510286 0.1380842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1178.0325962864 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.19D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.32D-07 NBFU= 575 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.005405 0.001471 -0.001520 Ang= -0.67 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001396 0.000370 0.000726 Ang= -0.19 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) = -786.012341257 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0038 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 0.017024828 -0.006836656 0.002240353 2 6 -0.089731458 0.075588173 -0.045466625 3 6 0.026195535 -0.032367989 0.065652594 4 6 0.052106743 -0.035789954 -0.047319673 5 6 -0.063177448 0.047287878 0.039744198 6 6 0.002667841 -0.006779774 0.027106457 7 6 0.027716841 -0.017275840 -0.011687747 8 1 0.001242570 -0.000930874 -0.005784188 9 1 0.001278054 -0.001900428 0.001156285 10 7 0.019511333 -0.023680184 -0.032775857 11 6 0.001251704 0.017742868 -0.019592307 12 6 -0.008964249 -0.005419307 0.038048748 13 6 -0.001795853 0.013125872 -0.000495930 14 6 0.010834044 -0.030176261 -0.006595919 15 6 0.002340293 -0.004102319 -0.006523054 16 6 -0.002905088 0.008477355 0.001412322 17 6 -0.001008194 0.008426460 -0.008926722 18 1 0.000384602 -0.001172691 -0.000484383 19 1 0.000312564 -0.000849325 0.000228338 20 1 0.001278533 -0.002232964 -0.000892403 21 8 -0.004980711 0.018603378 -0.014581924 22 6 -0.004671302 0.002680178 0.023131777 23 1 0.001296131 -0.001020206 -0.003233772 24 1 -0.004437951 0.004983303 -0.000240039 25 1 0.002931293 0.000984312 0.000514202 26 8 0.002441808 -0.008889623 0.001724804 27 1 -0.000409840 -0.002103979 0.002318646 28 1 0.000447644 -0.002394875 -0.000334760 29 1 0.001812298 -0.001164497 0.003198554 30 1 0.002933502 -0.003831612 0.005272874 31 1 -0.002216284 0.004791122 0.001994694 32 1 0.000067342 -0.009135963 -0.004485301 33 1 0.008222873 -0.004635579 -0.004324242 ------------------------------------------------------------------- Cartesian Forces: Max 0.089731458 RMS 0.021497493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069987957 RMS 0.010798743 Search for a local minimum. Step number 44 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 44 40 ITU= 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 1 1 1 -1 1 ITU= 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01783722 RMS(Int)= 0.00010564 Iteration 2 RMS(Cart)= 0.00020327 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85844 0.00505 0.00000 0.00361 0.00361 2.86205 R2 2.04611 0.00406 0.00000 0.00290 0.00290 2.04901 R3 2.06839 -0.00070 0.00000 -0.00050 -0.00050 2.06788 R4 2.05856 0.00275 0.00000 0.00197 0.00197 2.06053 R5 2.46084 0.06999 0.00000 0.05000 0.05000 2.51084 R6 2.80910 -0.02514 0.00000 -0.01796 -0.01796 2.79114 R7 2.78545 -0.03477 0.00000 -0.02484 -0.02484 2.76061 R8 2.04440 0.00288 0.00000 0.00206 0.00206 2.04646 R9 2.48417 0.05243 0.00000 0.03746 0.03745 2.52162 R10 2.03639 0.00366 0.00000 0.00261 0.00261 2.03900 R11 2.72573 -0.00904 0.00000 -0.00646 -0.00646 2.71927 R12 2.78090 -0.03032 0.00000 -0.02166 -0.02166 2.75923 R13 2.52898 0.02902 0.00000 0.02073 0.02074 2.54972 R14 2.05139 -0.00171 0.00000 -0.00122 -0.00122 2.05017 R15 2.03914 0.00261 0.00000 0.00187 0.00187 2.04101 R16 2.38266 0.01827 0.00000 0.01305 0.01305 2.39571 R17 2.69700 0.02642 0.00000 0.01888 0.01888 2.71588 R18 2.07645 -0.00186 0.00000 -0.00133 -0.00133 2.07511 R19 2.63829 -0.00280 0.00000 -0.00200 -0.00200 2.63629 R20 2.69958 -0.01366 0.00000 -0.00976 -0.00976 2.68983 R21 2.67711 -0.00585 0.00000 -0.00418 -0.00418 2.67293 R22 2.60603 -0.01124 0.00000 -0.00803 -0.00803 2.59800 R23 2.62479 -0.00266 0.00000 -0.00190 -0.00190 2.62289 R24 2.52654 0.02855 0.00000 0.02040 0.02040 2.54694 R25 2.66909 -0.00766 0.00000 -0.00548 -0.00548 2.66362 R26 2.04475 -0.00150 0.00000 -0.00107 -0.00107 2.04368 R27 2.59949 -0.00148 0.00000 -0.00105 -0.00105 2.59843 R28 2.04372 0.00081 0.00000 0.00058 0.00058 2.04430 R29 2.04023 0.00132 0.00000 0.00094 0.00094 2.04117 R30 2.62456 0.02143 0.00000 0.01531 0.01531 2.63988 R31 2.07449 -0.00107 0.00000 -0.00077 -0.00077 2.07373 R32 2.08177 -0.00421 0.00000 -0.00301 -0.00301 2.07876 R33 2.05587 0.00001 0.00000 0.00001 0.00001 2.05588 R34 1.82687 -0.00034 0.00000 -0.00025 -0.00025 1.82663 A1 1.94022 -0.00435 0.00000 -0.00310 -0.00310 1.93712 A2 1.94203 0.00467 0.00000 0.00334 0.00334 1.94537 A3 1.92307 0.00369 0.00000 0.00264 0.00264 1.92571 A4 1.84466 0.00223 0.00000 0.00160 0.00160 1.84626 A5 1.82752 0.00379 0.00000 0.00271 0.00271 1.83023 A6 1.98183 -0.01039 0.00000 -0.00743 -0.00743 1.97440 A7 2.32214 -0.03528 0.00000 -0.02521 -0.02521 2.29693 A8 1.89516 0.04073 0.00000 0.02910 0.02909 1.92425 A9 2.06360 -0.00543 0.00000 -0.00388 -0.00387 2.05973 A10 2.10502 0.00362 0.00000 0.00259 0.00258 2.10760 A11 2.07549 0.00486 0.00000 0.00347 0.00347 2.07897 A12 2.10259 -0.00847 0.00000 -0.00605 -0.00605 2.09654 A13 2.10667 -0.00288 0.00000 -0.00206 -0.00207 2.10460 A14 2.06370 0.00240 0.00000 0.00171 0.00172 2.06542 A15 2.11270 0.00049 0.00000 0.00035 0.00036 2.11306 A16 2.09792 -0.00266 0.00000 -0.00190 -0.00191 2.09601 A17 2.12040 -0.00921 0.00000 -0.00658 -0.00657 2.11382 A18 2.06415 0.01185 0.00000 0.00847 0.00847 2.07262 A19 2.08007 0.00475 0.00000 0.00339 0.00339 2.08346 A20 2.09701 -0.00426 0.00000 -0.00304 -0.00305 2.09396 A21 2.10586 -0.00049 0.00000 -0.00035 -0.00035 2.10551 A22 2.11276 0.00261 0.00000 0.00186 0.00187 2.11463 A23 2.10955 -0.00675 0.00000 -0.00482 -0.00483 2.10472 A24 2.06079 0.00415 0.00000 0.00297 0.00296 2.06375 A25 2.08013 -0.00295 0.00000 -0.00211 -0.00211 2.07802 A26 2.14609 -0.00186 0.00000 -0.00133 -0.00133 2.14476 A27 2.13397 -0.00072 0.00000 -0.00052 -0.00052 2.13345 A28 2.00303 0.00260 0.00000 0.00186 0.00186 2.00489 A29 2.10097 -0.00089 0.00000 -0.00064 -0.00064 2.10034 A30 2.13462 -0.00198 0.00000 -0.00142 -0.00142 2.13321 A31 2.04753 0.00287 0.00000 0.00205 0.00205 2.04958 A32 2.12121 -0.00076 0.00000 -0.00054 -0.00054 2.12066 A33 2.10013 -0.00178 0.00000 -0.00127 -0.00127 2.09886 A34 2.06184 0.00255 0.00000 0.00182 0.00182 2.06366 A35 2.09095 -0.00175 0.00000 -0.00125 -0.00125 2.08970 A36 2.01183 -0.00670 0.00000 -0.00479 -0.00479 2.00704 A37 2.18039 0.00845 0.00000 0.00604 0.00604 2.18643 A38 2.08427 0.00043 0.00000 0.00031 0.00031 2.08458 A39 2.09487 0.00210 0.00000 0.00150 0.00150 2.09637 A40 2.10398 -0.00253 0.00000 -0.00181 -0.00181 2.10217 A41 2.10341 0.00067 0.00000 0.00048 0.00048 2.10389 A42 2.07689 0.00013 0.00000 0.00009 0.00009 2.07698 A43 2.10288 -0.00080 0.00000 -0.00057 -0.00057 2.10231 A44 2.11898 -0.00147 0.00000 -0.00105 -0.00105 2.11793 A45 2.04868 0.00071 0.00000 0.00050 0.00050 2.04919 A46 2.11552 0.00076 0.00000 0.00054 0.00054 2.11606 A47 2.05423 0.01286 0.00000 0.00919 0.00919 2.06342 A48 1.97026 -0.00505 0.00000 -0.00361 -0.00361 1.96665 A49 1.91579 0.00647 0.00000 0.00462 0.00462 1.92041 A50 1.87369 -0.00162 0.00000 -0.00116 -0.00116 1.87253 A51 1.88493 0.00137 0.00000 0.00098 0.00098 1.88591 A52 1.88004 0.00291 0.00000 0.00208 0.00208 1.88212 A53 1.93957 -0.00434 0.00000 -0.00310 -0.00310 1.93647 A54 1.90686 -0.00568 0.00000 -0.00406 -0.00406 1.90281 D1 -3.01753 0.00126 0.00000 0.00090 0.00089 -3.01663 D2 0.20018 0.00049 0.00000 0.00035 0.00035 0.20054 D3 -0.96653 0.00426 0.00000 0.00304 0.00303 -0.96350 D4 2.25117 0.00348 0.00000 0.00249 0.00249 2.25367 D5 1.24767 -0.00304 0.00000 -0.00217 -0.00218 1.24549 D6 -1.81781 -0.00381 0.00000 -0.00273 -0.00272 -1.82053 D7 -3.04973 -0.00238 0.00000 -0.00170 -0.00170 -3.05143 D8 0.07788 -0.00179 0.00000 -0.00128 -0.00128 0.07660 D9 0.00996 -0.00018 0.00000 -0.00013 -0.00012 0.00984 D10 3.13757 0.00041 0.00000 0.00029 0.00030 3.13787 D11 3.09057 -0.00109 0.00000 -0.00078 -0.00076 3.08980 D12 -0.06584 -0.00033 0.00000 -0.00024 -0.00022 -0.06606 D13 0.01209 0.00017 0.00000 0.00012 0.00011 0.01220 D14 3.13887 0.00092 0.00000 0.00066 0.00065 3.13952 D15 -0.02473 0.00006 0.00000 0.00004 0.00004 -0.02469 D16 3.10097 0.00066 0.00000 0.00047 0.00047 3.10144 D17 3.13106 -0.00064 0.00000 -0.00046 -0.00046 3.13060 D18 -0.02643 -0.00004 0.00000 -0.00003 -0.00003 -0.02645 D19 0.01665 0.00032 0.00000 0.00023 0.00023 0.01688 D20 3.11662 0.00020 0.00000 0.00015 0.00015 3.11677 D21 -3.10860 -0.00031 0.00000 -0.00022 -0.00022 -3.10882 D22 -0.00863 -0.00043 0.00000 -0.00031 -0.00031 -0.00893 D23 0.00531 -0.00039 0.00000 -0.00028 -0.00028 0.00503 D24 3.12302 -0.00061 0.00000 -0.00044 -0.00044 3.12258 D25 -3.09599 0.00021 0.00000 0.00015 0.00015 -3.09584 D26 0.02172 -0.00001 0.00000 -0.00001 -0.00001 0.02171 D27 2.42585 0.00026 0.00000 0.00019 0.00019 2.42604 D28 -0.75658 -0.00018 0.00000 -0.00013 -0.00013 -0.75671 D29 -0.01999 0.00019 0.00000 0.00013 0.00014 -0.01986 D30 3.13601 -0.00046 0.00000 -0.00033 -0.00033 3.13568 D31 -3.13757 0.00046 0.00000 0.00033 0.00033 -3.13724 D32 0.01843 -0.00019 0.00000 -0.00014 -0.00013 0.01830 D33 3.10110 0.00118 0.00000 0.00084 0.00084 3.10194 D34 -0.02468 -0.00021 0.00000 -0.00015 -0.00015 -0.02483 D35 -2.95066 -0.00132 0.00000 -0.00094 -0.00094 -2.95160 D36 0.20336 -0.00145 0.00000 -0.00104 -0.00104 0.20233 D37 0.17621 -0.00005 0.00000 -0.00003 -0.00003 0.17618 D38 -2.95296 -0.00018 0.00000 -0.00013 -0.00013 -2.95309 D39 -3.12488 -0.00024 0.00000 -0.00017 -0.00017 -3.12505 D40 0.01550 0.00008 0.00000 0.00006 0.00006 0.01556 D41 0.00490 -0.00015 0.00000 -0.00011 -0.00011 0.00479 D42 -3.13791 0.00017 0.00000 0.00012 0.00012 -3.13779 D43 3.13095 0.00006 0.00000 0.00004 0.00004 3.13099 D44 -0.00822 0.00007 0.00000 0.00005 0.00005 -0.00817 D45 0.00142 -0.00004 0.00000 -0.00003 -0.00003 0.00139 D46 -3.13774 -0.00004 0.00000 -0.00003 -0.00003 -3.13777 D47 -0.00778 0.00021 0.00000 0.00015 0.00015 -0.00764 D48 3.13996 -0.00015 0.00000 -0.00011 -0.00011 3.13985 D49 3.13500 -0.00010 0.00000 -0.00007 -0.00007 3.13492 D50 -0.00045 -0.00046 0.00000 -0.00033 -0.00033 -0.00078 D51 -3.08908 -0.00052 0.00000 -0.00037 -0.00037 -3.08945 D52 0.05134 -0.00022 0.00000 -0.00015 -0.00015 0.05119 D53 0.00422 -0.00005 0.00000 -0.00004 -0.00004 0.00418 D54 -3.12480 -0.00024 0.00000 -0.00017 -0.00017 -3.12497 D55 3.13903 0.00028 0.00000 0.00020 0.00020 3.13923 D56 0.01001 0.00009 0.00000 0.00007 0.00007 0.01008 D57 3.10128 0.00108 0.00000 0.00077 0.00077 3.10205 D58 -0.03380 0.00074 0.00000 0.00053 0.00053 -0.03327 D59 0.00198 -0.00014 0.00000 -0.00010 -0.00010 0.00188 D60 3.14010 -0.00007 0.00000 -0.00005 -0.00005 3.14005 D61 3.13093 0.00009 0.00000 0.00006 0.00006 3.13099 D62 -0.01414 0.00015 0.00000 0.00011 0.00011 -0.01403 D63 -0.00487 0.00019 0.00000 0.00013 0.00013 -0.00474 D64 3.13420 0.00018 0.00000 0.00013 0.00013 3.13432 D65 3.14025 0.00012 0.00000 0.00008 0.00008 3.14033 D66 -0.00387 0.00011 0.00000 0.00008 0.00008 -0.00379 D67 -1.07806 -0.00056 0.00000 -0.00040 -0.00040 -1.07846 D68 1.02572 0.00236 0.00000 0.00169 0.00169 1.02741 D69 3.13591 -0.00013 0.00000 -0.00010 -0.00010 3.13581 Item Value Threshold Converged? Maximum Force 0.069988 0.000450 NO RMS Force 0.010799 0.000300 NO Maximum Displacement 0.073752 0.001800 NO RMS Displacement 0.017790 0.001200 NO Predicted change in Energy=-2.292447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611379 -0.141282 -0.331830 2 6 0 0.495503 -0.192155 1.177407 3 6 0 1.165140 -0.887016 2.090718 4 6 0 0.778894 -0.837132 3.498699 5 6 0 -0.237409 -0.069708 3.897161 6 6 0 -0.978249 0.703017 2.935547 7 6 0 -0.638487 0.638223 1.631381 8 1 0 -1.210296 1.221396 0.924655 9 1 0 -1.815343 1.312576 3.259158 10 7 0 -0.652921 -0.034628 5.296476 11 6 0 -0.966615 1.077483 5.818019 12 6 0 -1.431961 1.200718 7.172183 13 6 0 -1.975244 2.403624 7.623917 14 6 0 -2.422498 2.558294 8.956855 15 6 0 -2.331619 1.492589 9.841437 16 6 0 -1.788682 0.269394 9.398975 17 6 0 -1.349089 0.127765 8.103826 18 1 0 -0.925054 -0.802288 7.754690 19 1 0 -1.719849 -0.556126 10.094724 20 1 0 -2.685879 1.599224 10.857659 21 8 0 -2.921844 3.774757 9.252470 22 6 0 -3.427638 3.986911 10.537253 23 1 0 -4.279475 3.335289 10.769594 24 1 0 -2.643252 3.802691 11.286170 25 1 0 -3.774184 5.017186 10.582235 26 8 0 -2.086973 3.476584 6.771655 27 1 0 -2.437341 4.232750 7.261337 28 1 0 -0.915019 2.021629 5.259666 29 1 0 1.325886 -1.446014 4.201754 30 1 0 1.997624 -1.504566 1.777085 31 1 0 -0.020118 0.637940 -0.743791 32 1 0 1.630240 0.103572 -0.647128 33 1 0 0.237517 -1.066188 -0.771959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514533 0.000000 3 C 2.594515 1.328677 0.000000 4 C 3.896822 2.425840 1.460851 0.000000 5 C 4.313922 2.819435 2.428657 1.334385 0.000000 6 C 3.730350 2.462587 2.799297 2.403488 1.438975 7 C 2.454382 1.477008 2.406328 2.769931 2.407444 8 H 2.598873 2.229744 3.383460 3.849690 3.383674 9 H 4.571419 3.455128 3.884165 3.377675 2.192631 10 N 5.769545 4.279067 3.782697 2.434360 1.460124 11 C 6.464990 5.028424 4.721908 3.477327 2.353186 12 C 7.892174 6.449228 6.076582 4.747125 3.710351 13 C 8.744202 7.375645 7.162863 5.924964 4.798557 14 C 10.137642 8.752114 8.478511 7.181177 6.105859 15 C 10.715695 9.268030 8.829693 7.438630 6.493142 16 C 10.030827 8.545449 7.966992 6.529173 5.726377 17 C 8.664647 7.174966 6.596105 5.163965 4.355555 18 H 8.257684 6.756544 6.037936 4.584551 3.986233 19 H 10.692041 9.195585 8.514503 7.059053 6.390932 20 H 11.794318 10.345893 9.892977 8.490864 7.564977 21 O 10.939736 9.623995 9.472394 8.250507 7.117965 22 C 12.308232 10.975533 10.779273 9.513545 8.409788 23 H 12.619374 11.280661 11.081271 9.790920 8.669638 24 H 12.693521 11.313605 11.002434 9.689363 8.682224 25 H 12.843666 11.567983 11.461343 10.255732 9.114575 26 O 8.416029 7.171082 7.178329 6.126465 4.925422 27 H 9.278094 8.074377 8.119432 7.085571 5.887999 28 H 6.186509 4.853375 4.778024 3.760700 2.586361 29 H 4.771397 3.377628 2.189701 1.078992 2.104967 30 H 2.868404 2.082884 1.082941 2.212402 3.398369 31 H 1.084292 2.155441 3.429982 4.562125 4.699619 32 H 1.094277 2.168873 2.948454 4.335619 4.916167 33 H 1.090385 2.151864 3.014549 4.310925 4.797834 6 7 8 9 10 6 C 0.000000 7 C 1.349254 0.000000 8 H 2.089557 1.080054 0.000000 9 H 1.084902 2.118820 2.413359 0.000000 10 N 2.494783 3.726373 4.582694 2.704968 0.000000 11 C 2.906717 4.222388 4.901541 2.706174 1.267755 12 C 4.289830 5.625521 6.251493 3.933352 2.377238 13 C 5.085948 6.388587 6.845650 4.501897 3.620855 14 C 6.464059 7.780227 8.232434 5.863804 4.822139 15 C 7.081408 8.426247 8.991101 6.604948 5.080068 16 C 6.528455 7.860947 8.547218 6.227864 4.267655 17 C 5.213400 6.531314 7.263318 5.009189 2.896936 18 H 5.049050 6.296991 7.129238 5.047283 2.589628 19 H 7.306793 8.615334 9.354645 7.087039 4.943023 20 H 8.153468 9.499450 10.049113 7.653576 6.142406 21 O 7.288117 8.551758 8.877024 6.573163 5.942164 22 C 8.635357 9.915020 10.245326 7.919736 7.165024 23 H 8.899395 10.199896 10.526691 8.159042 7.379922 24 H 9.061629 10.356056 10.773924 8.445060 7.386669 25 H 9.214181 10.446325 10.688798 8.437337 7.949991 26 O 4.861857 6.047877 6.327862 4.134531 4.069553 27 H 5.770652 6.917580 7.122320 4.993169 5.025470 28 H 2.672875 3.892908 4.418131 2.305509 2.073221 29 H 3.395682 3.848327 4.928151 4.285514 2.665727 30 H 3.882174 3.400273 4.295143 4.967046 4.644590 31 H 3.802602 2.454348 2.130881 4.438645 6.110451 32 H 4.472036 3.259536 3.433464 5.347224 6.368544 33 H 4.284131 3.073832 3.194949 5.111033 6.219558 11 12 13 14 15 11 C 0.000000 12 C 1.437182 0.000000 13 C 2.457081 1.395063 0.000000 14 C 3.763600 2.451373 1.414455 0.000000 15 C 4.268892 2.831870 2.423712 1.387974 0.000000 16 C 3.761920 2.439921 2.782188 2.415834 1.409524 17 C 2.504628 1.423395 2.408716 2.790580 2.418140 18 H 2.699252 2.146696 3.376073 3.870536 3.405789 19 H 4.639638 3.422079 3.863965 3.389406 2.153056 20 H 5.350332 3.913292 3.407220 2.145283 1.081471 21 O 4.784732 3.629466 2.329859 1.347782 2.429719 22 C 6.065688 4.803050 3.619913 2.355612 2.811949 23 H 6.371092 5.060246 4.009085 2.708894 2.837457 24 H 6.335499 5.016212 3.976899 2.650088 2.742434 25 H 6.789805 5.628489 4.338034 3.242694 3.879763 26 O 2.814304 2.401880 1.374801 2.393937 3.663284 27 H 3.768542 3.195615 1.921120 2.383024 3.765179 28 H 1.098103 2.144491 2.619099 4.028611 4.824859 29 H 3.773051 4.840905 6.117873 7.259191 7.336126 30 H 5.637627 6.941735 8.077318 9.359135 9.631150 31 H 6.644277 8.060562 8.772611 10.176528 10.868326 32 H 7.034933 8.468909 9.311280 10.709194 11.297596 33 H 7.033710 8.428251 9.350221 10.717386 11.215702 16 17 18 19 20 16 C 0.000000 17 C 1.375031 0.000000 18 H 2.144301 1.080139 0.000000 19 H 1.081798 2.137485 2.483557 0.000000 20 H 2.168219 3.396439 4.300719 2.482100 0.000000 21 O 3.686880 4.134427 5.213430 4.572825 2.713900 22 C 4.219216 5.013475 6.077994 4.873557 2.520697 23 H 4.181191 5.097223 6.120566 4.706405 2.358225 24 H 4.095850 5.030632 6.052222 4.612104 2.245152 25 H 5.280516 5.994166 7.069571 5.959846 3.597600 26 O 4.156664 3.678823 4.541493 5.238350 4.536364 27 H 4.549554 4.329547 5.280343 5.610366 4.464388 28 H 4.579027 3.444471 3.768256 5.538082 5.886586 29 H 6.297163 4.985824 4.254934 6.692943 8.346784 30 H 8.693460 7.341161 6.690814 9.159817 10.678274 31 H 10.302395 8.961405 8.667026 11.035773 11.942529 32 H 10.613232 9.244251 8.828400 11.271454 12.378448 33 H 10.456441 9.095186 8.609585 11.053336 12.284083 21 22 23 24 25 21 O 0.000000 22 C 1.396962 0.000000 23 H 2.082776 1.097368 0.000000 24 H 2.052883 1.100035 1.778353 0.000000 25 H 2.009575 1.087927 1.766125 1.802645 0.000000 26 O 2.634457 4.029584 4.561858 4.560334 4.443047 27 H 2.099788 3.431144 4.062851 4.052978 3.664813 28 H 4.800342 6.166726 6.588214 6.517494 6.743733 29 H 8.414831 9.604749 9.870028 9.669122 10.416055 30 H 10.390081 11.676057 11.987133 11.837542 12.384574 31 H 10.871287 12.251071 12.568844 12.712846 12.710220 32 H 11.497874 12.874503 13.255574 13.204159 13.395895 33 H 11.571754 12.917641 13.152325 13.319283 13.491438 26 27 28 29 30 26 O 0.000000 27 H 0.966610 0.000000 28 H 2.403430 3.348613 0.000000 29 H 6.517972 7.468018 4.262087 0.000000 30 H 8.151166 9.091904 5.748557 2.516680 0.000000 31 H 8.295283 9.102072 6.225507 5.532903 3.875104 32 H 8.957299 9.805057 6.711743 5.099559 2.932215 33 H 9.107477 9.988366 6.873387 5.105550 3.128543 31 32 33 31 H 0.000000 32 H 1.737405 0.000000 33 H 1.723723 1.823074 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.437528 -0.952765 0.068543 2 6 0 5.078780 -0.298892 -0.073104 3 6 0 4.717763 0.895392 -0.529979 4 6 0 3.326095 1.333646 -0.457316 5 6 0 2.386477 0.529912 0.044396 6 6 0 2.741364 -0.773751 0.539540 7 6 0 4.030449 -1.169812 0.496153 8 1 0 4.277227 -2.149613 0.877740 9 1 0 1.978798 -1.418714 0.963247 10 7 0 0.997542 0.967501 0.150866 11 6 0 0.071077 0.152283 -0.139454 12 6 0 -1.323003 0.480051 -0.018617 13 6 0 -2.293442 -0.515732 -0.132046 14 6 0 -3.672884 -0.217770 -0.036965 15 6 0 -4.080935 1.090505 0.182995 16 6 0 -3.112252 2.107276 0.303785 17 6 0 -1.773052 1.812075 0.203245 18 1 0 -1.021527 2.583328 0.287391 19 1 0 -3.438186 3.124715 0.473700 20 1 0 -5.133375 1.322910 0.272083 21 8 0 -4.494825 -1.277893 -0.167610 22 6 0 -5.869714 -1.067973 -0.036780 23 1 0 -6.147900 -0.692979 0.956301 24 1 0 -6.212332 -0.338096 -0.785091 25 1 0 -6.358537 -2.029451 -0.178896 26 8 0 -1.923302 -1.822964 -0.342334 27 1 0 -2.718474 -2.363416 -0.442068 28 1 0 0.276979 -0.867400 -0.491138 29 1 0 3.082637 2.325560 -0.805249 30 1 0 5.472546 1.549897 -0.947937 31 1 0 6.339891 -1.990567 0.367076 32 1 0 6.976500 -0.966427 -0.883699 33 1 0 7.002474 -0.482066 0.873662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3891505 0.1503870 0.1375382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.9642376942 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.25D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.43D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000431 -0.000098 0.000225 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.023615223 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0041 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 0.013721122 -0.005384448 0.004076475 2 6 -0.071694643 0.057934600 -0.027247404 3 6 0.013472303 -0.018773796 0.046233328 4 6 0.037072177 -0.024726317 -0.040802414 5 6 -0.048313741 0.036191917 0.030189718 6 6 0.005757004 -0.008174458 0.020685191 7 6 0.026730685 -0.017075807 -0.007596060 8 1 0.001121959 -0.000976807 -0.004922570 9 1 0.000892457 -0.001674847 0.000828279 10 7 0.015910711 -0.014253236 -0.025306860 11 6 0.000801020 0.010541443 -0.015863933 12 6 -0.006035046 -0.005857993 0.028759186 13 6 -0.001719855 0.012432794 -0.000311080 14 6 0.007390126 -0.022383943 -0.003833221 15 6 0.001312593 -0.002179258 -0.005201173 16 6 -0.002522683 0.006526148 0.002265690 17 6 -0.000393451 0.006103936 -0.008404208 18 1 0.000252188 -0.000994482 -0.000280737 19 1 0.000279379 -0.000681739 0.000134842 20 1 0.000913594 -0.001625709 -0.000227062 21 8 -0.003356692 0.012745311 -0.011882989 22 6 -0.003237111 0.000272660 0.018008873 23 1 0.001206036 -0.001025804 -0.003125464 24 1 -0.003369117 0.004310907 -0.000404887 25 1 0.002857236 0.000835193 0.000023827 26 8 0.002174926 -0.006805240 0.000432685 27 1 -0.000535847 -0.001540243 0.002081490 28 1 0.000539177 -0.002425581 -0.000267087 29 1 0.000875182 -0.000317841 0.002961379 30 1 0.001849610 -0.002727051 0.004095548 31 1 -0.002053131 0.004246614 0.001982930 32 1 0.000167079 -0.008564335 -0.003653500 33 1 0.007934753 -0.003972588 -0.003428795 ------------------------------------------------------------------- Cartesian Forces: Max 0.071694643 RMS 0.016288370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041850116 RMS 0.008027419 Search for a local minimum. Step number 45 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 45 40 ITU= 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 1 1 1 -1 ITU= 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02490750 RMS(Int)= 0.00025547 Iteration 2 RMS(Cart)= 0.00048884 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 0.00207 0.00000 0.00248 0.00248 2.86453 R2 2.04901 0.00349 0.00000 0.00418 0.00418 2.05319 R3 2.06788 -0.00071 0.00000 -0.00085 -0.00085 2.06704 R4 2.06053 0.00203 0.00000 0.00243 0.00243 2.06296 R5 2.51084 0.04185 0.00000 0.05000 0.05000 2.56083 R6 2.79114 -0.02679 0.00000 -0.03201 -0.03200 2.75914 R7 2.76061 -0.03168 0.00000 -0.03785 -0.03786 2.72275 R8 2.04646 0.00179 0.00000 0.00214 0.00214 2.04860 R9 2.52162 0.03400 0.00000 0.04063 0.04061 2.56224 R10 2.03900 0.00255 0.00000 0.00305 0.00305 2.04205 R11 2.71927 -0.01147 0.00000 -0.01370 -0.01370 2.70557 R12 2.75923 -0.02612 0.00000 -0.03121 -0.03121 2.72803 R13 2.54972 0.02000 0.00000 0.02390 0.02391 2.57363 R14 2.05017 -0.00138 0.00000 -0.00165 -0.00165 2.04852 R15 2.04101 0.00210 0.00000 0.00251 0.00251 2.04352 R16 2.39571 0.00887 0.00000 0.01060 0.01060 2.40631 R17 2.71588 0.01855 0.00000 0.02217 0.02217 2.73805 R18 2.07511 -0.00192 0.00000 -0.00230 -0.00230 2.07282 R19 2.63629 -0.00135 0.00000 -0.00161 -0.00161 2.63468 R20 2.68983 -0.01048 0.00000 -0.01252 -0.01252 2.67731 R21 2.67293 -0.00478 0.00000 -0.00572 -0.00572 2.66722 R22 2.59800 -0.00821 0.00000 -0.00980 -0.00980 2.58819 R23 2.62289 -0.00255 0.00000 -0.00304 -0.00305 2.61984 R24 2.54694 0.01823 0.00000 0.02178 0.02178 2.56872 R25 2.66362 -0.00578 0.00000 -0.00691 -0.00691 2.65671 R26 2.04368 -0.00067 0.00000 -0.00080 -0.00080 2.04288 R27 2.59843 -0.00003 0.00000 -0.00004 -0.00004 2.59839 R28 2.04430 0.00062 0.00000 0.00075 0.00075 2.04505 R29 2.04117 0.00105 0.00000 0.00125 0.00125 2.04242 R30 2.63988 0.01493 0.00000 0.01783 0.01783 2.65771 R31 2.07373 -0.00099 0.00000 -0.00118 -0.00118 2.07254 R32 2.07876 -0.00340 0.00000 -0.00406 -0.00406 2.07470 R33 2.05588 -0.00012 0.00000 -0.00014 -0.00014 2.05574 R34 1.82663 0.00004 0.00000 0.00005 0.00005 1.82668 A1 1.93712 -0.00411 0.00000 -0.00490 -0.00490 1.93222 A2 1.94537 0.00388 0.00000 0.00463 0.00464 1.95001 A3 1.92571 0.00333 0.00000 0.00398 0.00399 1.92970 A4 1.84626 0.00238 0.00000 0.00284 0.00284 1.84910 A5 1.83023 0.00367 0.00000 0.00438 0.00438 1.83461 A6 1.97440 -0.00940 0.00000 -0.01123 -0.01122 1.96318 A7 2.29693 -0.03099 0.00000 -0.03702 -0.03703 2.25990 A8 1.92425 0.03445 0.00000 0.04116 0.04116 1.96541 A9 2.05973 -0.00345 0.00000 -0.00412 -0.00410 2.05563 A10 2.10760 0.00379 0.00000 0.00453 0.00451 2.11211 A11 2.07897 0.00314 0.00000 0.00376 0.00376 2.08273 A12 2.09654 -0.00692 0.00000 -0.00827 -0.00827 2.08827 A13 2.10460 -0.00142 0.00000 -0.00170 -0.00172 2.10288 A14 2.06542 0.00233 0.00000 0.00278 0.00280 2.06821 A15 2.11306 -0.00090 0.00000 -0.00108 -0.00106 2.11199 A16 2.09601 -0.00383 0.00000 -0.00457 -0.00458 2.09143 A17 2.11382 -0.00805 0.00000 -0.00962 -0.00961 2.10421 A18 2.07262 0.01186 0.00000 0.01417 0.01418 2.08680 A19 2.08346 0.00311 0.00000 0.00371 0.00373 2.08719 A20 2.09396 -0.00300 0.00000 -0.00358 -0.00359 2.09037 A21 2.10551 -0.00012 0.00000 -0.00014 -0.00015 2.10537 A22 2.11463 0.00180 0.00000 0.00215 0.00217 2.11680 A23 2.10472 -0.00563 0.00000 -0.00673 -0.00674 2.09798 A24 2.06375 0.00384 0.00000 0.00459 0.00458 2.06833 A25 2.07802 -0.00161 0.00000 -0.00193 -0.00193 2.07609 A26 2.14476 -0.00229 0.00000 -0.00274 -0.00274 2.14202 A27 2.13345 -0.00049 0.00000 -0.00059 -0.00059 2.13286 A28 2.00489 0.00280 0.00000 0.00335 0.00335 2.00824 A29 2.10034 -0.00114 0.00000 -0.00136 -0.00136 2.09898 A30 2.13321 -0.00176 0.00000 -0.00210 -0.00210 2.13110 A31 2.04958 0.00289 0.00000 0.00346 0.00346 2.05304 A32 2.12066 -0.00179 0.00000 -0.00214 -0.00214 2.11852 A33 2.09886 -0.00106 0.00000 -0.00127 -0.00127 2.09759 A34 2.06366 0.00285 0.00000 0.00341 0.00341 2.06707 A35 2.08970 -0.00013 0.00000 -0.00015 -0.00015 2.08954 A36 2.00704 -0.00525 0.00000 -0.00627 -0.00627 2.00077 A37 2.18643 0.00538 0.00000 0.00643 0.00643 2.19286 A38 2.08458 0.00019 0.00000 0.00022 0.00022 2.08480 A39 2.09637 0.00168 0.00000 0.00201 0.00201 2.09838 A40 2.10217 -0.00186 0.00000 -0.00223 -0.00223 2.09994 A41 2.10389 0.00025 0.00000 0.00030 0.00030 2.10419 A42 2.07698 0.00029 0.00000 0.00035 0.00035 2.07733 A43 2.10231 -0.00054 0.00000 -0.00064 -0.00064 2.10166 A44 2.11793 -0.00141 0.00000 -0.00169 -0.00169 2.11625 A45 2.04919 0.00082 0.00000 0.00098 0.00098 2.05017 A46 2.11606 0.00059 0.00000 0.00071 0.00071 2.11677 A47 2.06342 0.00641 0.00000 0.00766 0.00766 2.07107 A48 1.96665 -0.00462 0.00000 -0.00552 -0.00552 1.96113 A49 1.92041 0.00517 0.00000 0.00617 0.00618 1.92659 A50 1.87253 -0.00199 0.00000 -0.00237 -0.00237 1.87016 A51 1.88591 0.00167 0.00000 0.00200 0.00201 1.88792 A52 1.88212 0.00303 0.00000 0.00362 0.00361 1.88573 A53 1.93647 -0.00346 0.00000 -0.00413 -0.00413 1.93234 A54 1.90281 -0.00476 0.00000 -0.00569 -0.00569 1.89712 D1 -3.01663 0.00117 0.00000 0.00139 0.00138 -3.01525 D2 0.20054 0.00039 0.00000 0.00047 0.00048 0.20102 D3 -0.96350 0.00397 0.00000 0.00474 0.00472 -0.95878 D4 2.25367 0.00319 0.00000 0.00381 0.00383 2.25750 D5 1.24549 -0.00289 0.00000 -0.00346 -0.00347 1.24202 D6 -1.82053 -0.00367 0.00000 -0.00438 -0.00437 -1.82489 D7 -3.05143 -0.00217 0.00000 -0.00259 -0.00259 -3.05402 D8 0.07660 -0.00164 0.00000 -0.00196 -0.00196 0.07464 D9 0.00984 -0.00017 0.00000 -0.00021 -0.00020 0.00964 D10 3.13787 0.00035 0.00000 0.00042 0.00043 3.13830 D11 3.08980 -0.00085 0.00000 -0.00101 -0.00098 3.08882 D12 -0.06606 -0.00014 0.00000 -0.00017 -0.00014 -0.06620 D13 0.01220 0.00014 0.00000 0.00017 0.00016 0.01236 D14 3.13952 0.00085 0.00000 0.00102 0.00100 3.14052 D15 -0.02469 -0.00001 0.00000 -0.00001 -0.00002 -0.02470 D16 3.10144 0.00061 0.00000 0.00073 0.00073 3.10217 D17 3.13060 -0.00062 0.00000 -0.00074 -0.00074 3.12987 D18 -0.02645 0.00000 0.00000 0.00000 0.00001 -0.02645 D19 0.01688 0.00036 0.00000 0.00043 0.00042 0.01730 D20 3.11677 0.00023 0.00000 0.00027 0.00028 3.11704 D21 -3.10882 -0.00031 0.00000 -0.00037 -0.00038 -3.10920 D22 -0.00893 -0.00044 0.00000 -0.00053 -0.00052 -0.00946 D23 0.00503 -0.00045 0.00000 -0.00054 -0.00054 0.00449 D24 3.12258 -0.00067 0.00000 -0.00080 -0.00080 3.12178 D25 -3.09584 0.00014 0.00000 0.00016 0.00016 -3.09567 D26 0.02171 -0.00008 0.00000 -0.00010 -0.00009 0.02162 D27 2.42604 0.00026 0.00000 0.00032 0.00032 2.42636 D28 -0.75671 -0.00022 0.00000 -0.00027 -0.00027 -0.75697 D29 -0.01986 0.00022 0.00000 0.00027 0.00027 -0.01958 D30 3.13568 -0.00040 0.00000 -0.00047 -0.00047 3.13522 D31 -3.13724 0.00048 0.00000 0.00058 0.00058 -3.13666 D32 0.01830 -0.00014 0.00000 -0.00016 -0.00016 0.01814 D33 3.10194 0.00094 0.00000 0.00112 0.00112 3.10305 D34 -0.02483 -0.00043 0.00000 -0.00051 -0.00051 -0.02534 D35 -2.95160 -0.00132 0.00000 -0.00158 -0.00158 -2.95318 D36 0.20233 -0.00144 0.00000 -0.00172 -0.00172 0.20061 D37 0.17618 -0.00007 0.00000 -0.00008 -0.00008 0.17609 D38 -2.95309 -0.00019 0.00000 -0.00023 -0.00023 -2.95331 D39 -3.12505 -0.00022 0.00000 -0.00027 -0.00027 -3.12532 D40 0.01556 0.00009 0.00000 0.00010 0.00010 0.01566 D41 0.00479 -0.00014 0.00000 -0.00017 -0.00017 0.00462 D42 -3.13779 0.00017 0.00000 0.00020 0.00020 -3.13759 D43 3.13099 0.00004 0.00000 0.00005 0.00005 3.13103 D44 -0.00817 0.00005 0.00000 0.00006 0.00006 -0.00811 D45 0.00139 -0.00005 0.00000 -0.00006 -0.00006 0.00133 D46 -3.13777 -0.00004 0.00000 -0.00005 -0.00005 -3.13782 D47 -0.00764 0.00020 0.00000 0.00024 0.00024 -0.00740 D48 3.13985 -0.00014 0.00000 -0.00016 -0.00016 3.13969 D49 3.13492 -0.00010 0.00000 -0.00012 -0.00012 3.13480 D50 -0.00078 -0.00044 0.00000 -0.00052 -0.00052 -0.00130 D51 -3.08945 -0.00054 0.00000 -0.00064 -0.00064 -3.09009 D52 0.05119 -0.00024 0.00000 -0.00029 -0.00029 0.05090 D53 0.00418 -0.00006 0.00000 -0.00007 -0.00007 0.00411 D54 -3.12497 -0.00026 0.00000 -0.00032 -0.00032 -3.12529 D55 3.13923 0.00027 0.00000 0.00033 0.00033 3.13956 D56 0.01008 0.00007 0.00000 0.00008 0.00008 0.01016 D57 3.10205 0.00095 0.00000 0.00114 0.00114 3.10319 D58 -0.03327 0.00062 0.00000 0.00074 0.00074 -0.03253 D59 0.00188 -0.00012 0.00000 -0.00015 -0.00015 0.00174 D60 3.14005 -0.00007 0.00000 -0.00008 -0.00008 3.13996 D61 3.13099 0.00011 0.00000 0.00013 0.00013 3.13113 D62 -0.01403 0.00016 0.00000 0.00020 0.00020 -0.01383 D63 -0.00474 0.00018 0.00000 0.00022 0.00022 -0.00452 D64 3.13432 0.00017 0.00000 0.00020 0.00020 3.13453 D65 3.14033 0.00012 0.00000 0.00015 0.00015 3.14048 D66 -0.00379 0.00011 0.00000 0.00014 0.00014 -0.00365 D67 -1.07846 -0.00050 0.00000 -0.00060 -0.00059 -1.07905 D68 1.02741 0.00215 0.00000 0.00257 0.00257 1.02998 D69 3.13581 -0.00026 0.00000 -0.00031 -0.00031 3.13550 Item Value Threshold Converged? Maximum Force 0.041850 0.000450 NO RMS Force 0.008027 0.000300 NO Maximum Displacement 0.088655 0.001800 NO RMS Displacement 0.024869 0.001200 NO Predicted change in Energy=-1.303650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639743 -0.164184 -0.341918 2 6 0 0.474323 -0.175285 1.164832 3 6 0 1.154151 -0.880673 2.101131 4 6 0 0.772592 -0.831614 3.489638 5 6 0 -0.261603 -0.052393 3.891706 6 6 0 -0.994394 0.711624 2.927792 7 6 0 -0.648175 0.644189 1.612353 8 1 0 -1.217251 1.223839 0.898528 9 1 0 -1.832666 1.319927 3.247768 10 7 0 -0.664606 -0.025136 5.277656 11 6 0 -0.979677 1.089710 5.806145 12 6 0 -1.440059 1.205416 7.175090 13 6 0 -1.982578 2.404592 7.634959 14 6 0 -2.420402 2.549503 8.968918 15 6 0 -2.320790 1.479737 9.845090 16 6 0 -1.779035 0.263877 9.392705 17 6 0 -1.347826 0.130888 8.093851 18 1 0 -0.923560 -0.796330 7.735528 19 1 0 -1.703123 -0.566177 10.082915 20 1 0 -2.667510 1.576981 10.864398 21 8 0 -2.923407 3.775868 9.270131 22 6 0 -3.427859 3.998940 10.563856 23 1 0 -4.279305 3.348395 10.797685 24 1 0 -2.646347 3.823108 11.314638 25 1 0 -3.771748 5.030350 10.600686 26 8 0 -2.100691 3.475854 6.789803 27 1 0 -2.450165 4.226728 7.288245 28 1 0 -0.932926 2.034135 5.250235 29 1 0 1.319648 -1.438927 4.196468 30 1 0 1.990109 -1.499897 1.796251 31 1 0 0.020718 0.607750 -0.790706 32 1 0 1.667953 0.067174 -0.634699 33 1 0 0.283612 -1.101465 -0.773678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515844 0.000000 3 C 2.597395 1.355135 0.000000 4 C 3.891521 2.434020 1.440815 0.000000 5 C 4.329953 2.827106 2.428285 1.355877 0.000000 6 C 3.758783 2.460034 2.799112 2.412363 1.431725 7 C 2.476162 1.460074 2.410910 2.778628 2.414563 8 H 2.629399 2.211309 3.390984 3.859820 3.391333 9 H 4.604480 3.449127 3.883104 3.387476 2.183153 10 N 5.770639 4.270249 3.759008 2.431656 1.443611 11 C 6.480236 5.025546 4.707735 3.482548 2.342031 12 C 7.918762 6.457119 6.068505 4.756876 3.708295 13 C 8.780987 7.386113 7.159280 5.936975 4.796923 14 C 10.169575 8.758291 8.468178 7.186770 6.099866 15 C 10.735100 9.268152 8.809975 7.436607 6.483090 16 C 10.039751 8.542153 7.942332 6.523580 5.715209 17 C 8.671776 7.171141 6.572354 5.159588 4.344133 18 H 8.251586 6.746393 6.005867 4.572281 3.970718 19 H 10.692417 9.188377 8.483620 7.047760 6.377541 20 H 11.813175 10.345198 9.871171 8.486619 7.553918 21 O 10.982328 9.635977 9.471242 8.264586 7.118162 22 C 12.361752 10.999674 10.789957 9.540576 8.423543 23 H 12.673831 11.305094 11.092228 9.818436 8.683308 24 H 12.750380 11.346554 11.020801 9.725544 8.706689 25 H 12.891277 11.582879 11.465039 10.275244 9.119529 26 O 8.462936 7.183440 7.180318 6.140123 4.922371 27 H 9.329899 8.088667 8.122979 7.099464 5.885334 28 H 6.211125 4.853082 4.771672 3.771075 2.578735 29 H 4.762793 3.391487 2.174736 1.080606 2.125020 30 H 2.859962 2.109714 1.084073 2.190094 3.399471 31 H 1.086501 2.154769 3.444240 4.578038 4.737138 32 H 1.093830 2.172982 2.940607 4.315049 4.921973 33 H 1.091670 2.156850 3.011829 4.299743 4.812860 6 7 8 9 10 6 C 0.000000 7 C 1.361908 0.000000 8 H 2.104742 1.081382 0.000000 9 H 1.084028 2.129371 2.430410 0.000000 10 N 2.484641 3.725951 4.587169 2.700742 0.000000 11 C 2.903116 4.230399 4.915194 2.706637 1.273363 12 C 4.299068 5.646777 6.280542 3.948558 2.390782 13 C 5.099026 6.414938 6.881816 4.521771 3.632837 14 C 6.473523 7.803208 8.266568 5.881229 4.830838 15 C 7.085079 8.442378 9.017996 6.617286 5.086162 16 C 6.527729 7.871299 8.566689 6.235252 4.273067 17 C 5.210598 6.539327 7.279029 5.013323 2.902083 18 H 5.039174 6.296364 7.135258 5.044305 2.589002 19 H 7.302798 8.621387 9.369802 7.091785 4.945883 20 H 8.157075 9.515679 10.077029 7.666557 6.147364 21 O 7.303146 8.580539 8.916701 6.594712 5.957320 22 C 8.662429 9.955421 10.295947 7.952792 7.195323 23 H 8.926277 10.240515 10.577486 8.191580 7.410633 24 H 9.096674 10.403487 10.830229 8.485422 7.428420 25 H 9.232464 10.477845 10.730650 8.461246 7.971632 26 O 4.876472 6.077344 6.368606 4.155222 4.075028 27 H 5.786948 6.949640 7.167000 5.015601 5.030808 28 H 2.673304 3.904769 4.435625 2.308571 2.076860 29 H 3.404292 3.858672 4.939898 4.295159 2.665527 30 H 3.883101 3.404624 4.302534 4.967083 4.619807 31 H 3.855965 2.494682 2.183035 4.500166 6.139644 32 H 4.493857 3.278207 3.465986 5.375618 6.356516 33 H 4.315261 3.099787 3.233559 5.149155 6.219023 11 12 13 14 15 11 C 0.000000 12 C 1.448913 0.000000 13 C 2.465620 1.394213 0.000000 14 C 3.769591 2.446521 1.411431 0.000000 15 C 4.273615 2.824861 2.419592 1.386362 0.000000 16 C 3.766216 2.432944 2.777366 2.411438 1.405869 17 C 2.507682 1.416770 2.404833 2.786730 2.415138 18 H 2.698669 2.141926 3.373060 3.867349 3.403379 19 H 4.642855 3.415141 3.859541 3.385697 2.150311 20 H 5.354637 3.905853 3.403432 2.144693 1.081045 21 O 4.795073 3.632732 2.332240 1.359306 2.442527 22 C 6.090405 4.820671 3.634450 2.379005 2.844048 23 H 6.395676 5.077093 4.021014 2.727295 2.869686 24 H 6.371244 5.044136 3.999102 2.678717 2.785129 25 H 6.805286 5.639291 4.346409 3.262423 3.909354 26 O 2.813882 2.395782 1.369614 2.389327 3.656188 27 H 3.768266 3.187702 1.912858 2.374580 3.755017 28 H 1.096887 2.156160 2.631713 4.038167 4.831793 29 H 3.777825 4.845690 6.123769 7.257536 7.326549 30 H 5.621828 6.929407 8.069559 9.343308 9.604472 31 H 6.689657 8.120651 8.844979 10.245961 10.925346 32 H 7.038465 8.482224 9.336869 10.728749 11.301831 33 H 7.049201 8.454328 9.387930 10.749858 11.234045 16 17 18 19 20 16 C 0.000000 17 C 1.375009 0.000000 18 H 2.145253 1.080801 0.000000 19 H 1.082193 2.137408 2.484133 0.000000 20 H 2.163217 3.392445 4.296952 2.476667 0.000000 21 O 3.695766 4.141493 5.221052 4.582910 2.728053 22 C 4.247460 5.038779 6.104553 4.903704 2.556236 23 H 4.211837 5.124124 6.149519 4.740410 2.395881 24 H 4.136929 5.068739 6.092391 4.655388 2.290906 25 H 5.305599 6.013680 7.090240 5.989024 3.635195 26 O 4.146728 3.668262 4.531180 5.228830 4.530930 27 H 4.536888 4.317413 5.268937 5.598231 4.456150 28 H 4.583642 3.446831 3.766737 5.541627 5.893776 29 H 6.285082 4.976879 4.239087 6.674511 8.333931 30 H 8.661608 7.311705 6.652781 9.120340 10.648562 31 H 10.346942 9.001981 8.692512 11.071828 12.000309 32 H 10.605152 9.235072 8.804674 11.253112 12.381639 33 H 10.462983 9.100184 8.599824 11.049854 12.301545 21 22 23 24 25 21 O 0.000000 22 C 1.406399 0.000000 23 H 2.086771 1.096743 0.000000 24 H 2.063735 1.097885 1.777399 0.000000 25 H 2.015883 1.087852 1.767878 1.798246 0.000000 26 O 2.630380 4.034659 4.563522 4.570827 4.442041 27 H 2.086889 3.425990 4.053812 4.051326 3.655771 28 H 4.811986 6.190292 6.610578 6.550818 6.757480 29 H 8.422568 9.625635 9.891552 9.699818 10.430142 30 H 10.384373 11.681716 11.993219 11.850350 12.383909 31 H 10.951040 12.341755 12.660653 12.805901 12.794764 32 H 11.529989 12.916413 13.297958 13.247901 13.433441 33 H 11.616861 12.974161 13.210523 13.377723 13.543311 26 27 28 29 30 26 O 0.000000 27 H 0.966638 0.000000 28 H 2.410912 3.356033 0.000000 29 H 6.525272 7.474638 4.271613 0.000000 30 H 8.150355 9.092428 5.741387 2.492846 0.000000 31 H 8.377977 9.190848 6.279886 5.545089 3.874664 32 H 8.996943 9.850574 6.727997 5.072458 2.910156 33 H 9.156582 10.042797 6.899238 5.088183 3.110533 31 32 33 31 H 0.000000 32 H 1.740674 0.000000 33 H 1.729399 1.816985 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.466097 -0.921017 0.046639 2 6 0 5.079664 -0.318644 -0.066205 3 6 0 4.703845 0.897692 -0.530618 4 6 0 3.331003 1.328768 -0.456942 5 6 0 2.379417 0.509880 0.055219 6 6 0 2.743160 -0.784870 0.546288 7 6 0 4.045475 -1.180511 0.498999 8 1 0 4.301597 -2.159557 0.880125 9 1 0 1.984634 -1.431510 0.972447 10 7 0 1.008782 0.951324 0.157694 11 6 0 0.075164 0.135850 -0.133533 12 6 0 -1.328064 0.476852 -0.015129 13 6 0 -2.303635 -0.512670 -0.128872 14 6 0 -3.677828 -0.204029 -0.036844 15 6 0 -4.074966 1.106461 0.179712 16 6 0 -3.100880 2.113021 0.299972 17 6 0 -1.763846 1.807247 0.202540 18 1 0 -1.005502 2.572724 0.286731 19 1 0 -3.418674 3.133861 0.467406 20 1 0 -5.124690 1.349747 0.266599 21 8 0 -4.508501 -1.271790 -0.169442 22 6 0 -5.894444 -1.067866 -0.044803 23 1 0 -6.173624 -0.693813 0.947663 24 1 0 -6.243509 -0.344985 -0.793768 25 1 0 -6.374961 -2.033202 -0.188513 26 8 0 -1.940603 -1.817092 -0.335112 27 1 0 -2.741225 -2.349538 -0.434584 28 1 0 0.277641 -0.884227 -0.482255 29 1 0 3.082726 2.321035 -0.805470 30 1 0 5.451760 1.559274 -0.952692 31 1 0 6.408568 -1.964691 0.343151 32 1 0 6.991819 -0.909656 -0.912502 33 1 0 7.033836 -0.430645 0.839702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3940080 0.1498070 0.1370981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.6337838846 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.54D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000327 -0.000177 0.000280 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.033672594 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0042 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 0.009083840 -0.003011731 0.005303716 2 6 -0.052655779 0.040196568 -0.013436838 3 6 0.004848264 -0.008500685 0.028031751 4 6 0.022847107 -0.014976129 -0.031527595 5 6 -0.032915949 0.024662612 0.019548127 6 6 0.007662947 -0.008434965 0.013881976 7 6 0.023413319 -0.014937152 -0.004119535 8 1 0.000828294 -0.000973263 -0.003638794 9 1 0.000314541 -0.001301420 0.000393423 10 7 0.011767603 -0.005890544 -0.016420874 11 6 -0.000407335 0.004535661 -0.010159788 12 6 -0.002974517 -0.005421427 0.018030340 13 6 -0.001277367 0.010562241 -0.000157367 14 6 0.003835987 -0.013864335 -0.001341546 15 6 0.000182318 -0.000480743 -0.003255650 16 6 -0.001839221 0.003983937 0.002792329 17 6 0.000180674 0.003195411 -0.007061207 18 1 0.000073536 -0.000730662 -0.000017902 19 1 0.000239737 -0.000471063 0.000002999 20 1 0.000597735 -0.001037459 0.000309286 21 8 -0.001890661 0.007112627 -0.008258295 22 6 -0.001993310 -0.001892268 0.012129314 23 1 0.001025488 -0.000941165 -0.002858405 24 1 -0.002000082 0.003460436 -0.000473615 25 1 0.002620045 0.000689751 -0.000441350 26 8 0.001713573 -0.004046936 -0.000916068 27 1 -0.000631067 -0.000914985 0.001645676 28 1 0.000621648 -0.002109564 -0.000277006 29 1 -0.000141831 0.000578115 0.002714010 30 1 0.000815545 -0.001616687 0.002613481 31 1 -0.001630750 0.003343052 0.001726347 32 1 0.000335125 -0.007659025 -0.002525448 33 1 0.007350544 -0.003108205 -0.002235490 ------------------------------------------------------------------- Cartesian Forces: Max 0.052655779 RMS 0.011179338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026463240 RMS 0.005550352 Search for a local minimum. Step number 46 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 46 40 ITU= 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 1 1 1 ITU= -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03466971 RMS(Int)= 0.00047046 Iteration 2 RMS(Cart)= 0.00093603 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86453 -0.00068 0.00000 -0.00128 -0.00128 2.86325 R2 2.05319 0.00259 0.00000 0.00490 0.00490 2.05809 R3 2.06704 -0.00063 0.00000 -0.00119 -0.00119 2.06585 R4 2.06296 0.00115 0.00000 0.00218 0.00218 2.06514 R5 2.56083 0.01958 0.00000 0.03699 0.03698 2.59782 R6 2.75914 -0.02530 0.00000 -0.04780 -0.04779 2.71135 R7 2.72275 -0.02506 0.00000 -0.04736 -0.04737 2.67537 R8 2.04860 0.00082 0.00000 0.00154 0.00154 2.05015 R9 2.56224 0.01821 0.00000 0.03440 0.03438 2.59662 R10 2.04205 0.00138 0.00000 0.00260 0.00260 2.04465 R11 2.70557 -0.01173 0.00000 -0.02216 -0.02216 2.68341 R12 2.72803 -0.01889 0.00000 -0.03569 -0.03569 2.69234 R13 2.57363 0.01162 0.00000 0.02195 0.02197 2.59560 R14 2.04852 -0.00086 0.00000 -0.00162 -0.00162 2.04690 R15 2.04352 0.00144 0.00000 0.00273 0.00273 2.04625 R16 2.40631 0.00177 0.00000 0.00335 0.00335 2.40966 R17 2.73805 0.01019 0.00000 0.01924 0.01924 2.75729 R18 2.07282 -0.00165 0.00000 -0.00312 -0.00312 2.06970 R19 2.63468 0.00017 0.00000 0.00031 0.00032 2.63500 R20 2.67731 -0.00640 0.00000 -0.01209 -0.01209 2.66522 R21 2.66722 -0.00311 0.00000 -0.00588 -0.00588 2.66134 R22 2.58819 -0.00442 0.00000 -0.00836 -0.00836 2.57983 R23 2.61984 -0.00171 0.00000 -0.00323 -0.00323 2.61662 R24 2.56872 0.00845 0.00000 0.01597 0.01597 2.58469 R25 2.65671 -0.00337 0.00000 -0.00636 -0.00636 2.65034 R26 2.04288 0.00001 0.00000 0.00001 0.00001 2.04289 R27 2.59839 0.00120 0.00000 0.00226 0.00226 2.60065 R28 2.04505 0.00038 0.00000 0.00072 0.00072 2.04577 R29 2.04242 0.00066 0.00000 0.00125 0.00125 2.04367 R30 2.65771 0.00802 0.00000 0.01515 0.01515 2.67286 R31 2.07254 -0.00085 0.00000 -0.00160 -0.00160 2.07094 R32 2.07470 -0.00230 0.00000 -0.00435 -0.00435 2.07035 R33 2.05574 -0.00019 0.00000 -0.00036 -0.00036 2.05538 R34 1.82668 0.00037 0.00000 0.00069 0.00069 1.82737 A1 1.93222 -0.00326 0.00000 -0.00616 -0.00615 1.92607 A2 1.95001 0.00271 0.00000 0.00511 0.00512 1.95513 A3 1.92970 0.00272 0.00000 0.00514 0.00515 1.93484 A4 1.84910 0.00237 0.00000 0.00447 0.00448 1.85358 A5 1.83461 0.00331 0.00000 0.00626 0.00627 1.84088 A6 1.96318 -0.00794 0.00000 -0.01501 -0.01500 1.94817 A7 2.25990 -0.02485 0.00000 -0.04694 -0.04695 2.21295 A8 1.96541 0.02646 0.00000 0.05000 0.05000 2.01541 A9 2.05563 -0.00159 0.00000 -0.00301 -0.00299 2.05263 A10 2.11211 0.00296 0.00000 0.00559 0.00557 2.11768 A11 2.08273 0.00164 0.00000 0.00310 0.00311 2.08584 A12 2.08827 -0.00459 0.00000 -0.00868 -0.00867 2.07960 A13 2.10288 -0.00023 0.00000 -0.00043 -0.00047 2.10242 A14 2.06821 0.00245 0.00000 0.00464 0.00465 2.07287 A15 2.11199 -0.00222 0.00000 -0.00419 -0.00417 2.10782 A16 2.09143 -0.00436 0.00000 -0.00824 -0.00825 2.08317 A17 2.10421 -0.00643 0.00000 -0.01214 -0.01214 2.09207 A18 2.08680 0.01078 0.00000 0.02036 0.02037 2.10716 A19 2.08719 0.00209 0.00000 0.00394 0.00396 2.09115 A20 2.09037 -0.00186 0.00000 -0.00351 -0.00352 2.08685 A21 2.10537 -0.00023 0.00000 -0.00044 -0.00045 2.10492 A22 2.11680 0.00114 0.00000 0.00215 0.00218 2.11898 A23 2.09798 -0.00414 0.00000 -0.00783 -0.00785 2.09013 A24 2.06833 0.00301 0.00000 0.00570 0.00568 2.07401 A25 2.07609 0.00051 0.00000 0.00097 0.00097 2.07706 A26 2.14202 -0.00232 0.00000 -0.00439 -0.00439 2.13763 A27 2.13286 -0.00035 0.00000 -0.00065 -0.00065 2.13221 A28 2.00824 0.00268 0.00000 0.00506 0.00506 2.01330 A29 2.09898 -0.00130 0.00000 -0.00246 -0.00246 2.09652 A30 2.13110 -0.00143 0.00000 -0.00270 -0.00270 2.12840 A31 2.05304 0.00273 0.00000 0.00516 0.00516 2.05821 A32 2.11852 -0.00255 0.00000 -0.00482 -0.00481 2.11371 A33 2.09759 -0.00032 0.00000 -0.00060 -0.00061 2.09699 A34 2.06707 0.00287 0.00000 0.00542 0.00542 2.07249 A35 2.08954 0.00118 0.00000 0.00224 0.00224 2.09178 A36 2.00077 -0.00370 0.00000 -0.00699 -0.00699 1.99378 A37 2.19286 0.00252 0.00000 0.00476 0.00476 2.19761 A38 2.08480 -0.00001 0.00000 -0.00001 -0.00001 2.08479 A39 2.09838 0.00123 0.00000 0.00232 0.00232 2.10070 A40 2.09994 -0.00122 0.00000 -0.00230 -0.00230 2.09764 A41 2.10419 -0.00013 0.00000 -0.00024 -0.00024 2.10394 A42 2.07733 0.00043 0.00000 0.00082 0.00082 2.07815 A43 2.10166 -0.00030 0.00000 -0.00058 -0.00057 2.10109 A44 2.11625 -0.00123 0.00000 -0.00233 -0.00233 2.11392 A45 2.05017 0.00089 0.00000 0.00169 0.00169 2.05186 A46 2.11677 0.00034 0.00000 0.00064 0.00064 2.11741 A47 2.07107 0.00091 0.00000 0.00171 0.00171 2.07279 A48 1.96113 -0.00390 0.00000 -0.00737 -0.00737 1.95377 A49 1.92659 0.00352 0.00000 0.00666 0.00667 1.93325 A50 1.87016 -0.00223 0.00000 -0.00422 -0.00422 1.86594 A51 1.88792 0.00195 0.00000 0.00369 0.00370 1.89162 A52 1.88573 0.00297 0.00000 0.00560 0.00559 1.89132 A53 1.93234 -0.00244 0.00000 -0.00460 -0.00460 1.92774 A54 1.89712 -0.00346 0.00000 -0.00654 -0.00654 1.89058 D1 -3.01525 0.00104 0.00000 0.00197 0.00194 -3.01331 D2 0.20102 0.00028 0.00000 0.00053 0.00056 0.20158 D3 -0.95878 0.00361 0.00000 0.00682 0.00679 -0.95199 D4 2.25750 0.00285 0.00000 0.00538 0.00541 2.26290 D5 1.24202 -0.00271 0.00000 -0.00512 -0.00514 1.23688 D6 -1.82489 -0.00347 0.00000 -0.00655 -0.00653 -1.83142 D7 -3.05402 -0.00188 0.00000 -0.00355 -0.00354 -3.05757 D8 0.07464 -0.00144 0.00000 -0.00272 -0.00271 0.07192 D9 0.00964 -0.00016 0.00000 -0.00030 -0.00029 0.00935 D10 3.13830 0.00028 0.00000 0.00053 0.00054 3.13884 D11 3.08882 -0.00052 0.00000 -0.00097 -0.00092 3.08790 D12 -0.06620 0.00013 0.00000 0.00024 0.00029 -0.06591 D13 0.01236 0.00010 0.00000 0.00019 0.00017 0.01253 D14 3.14052 0.00074 0.00000 0.00141 0.00138 -3.14128 D15 -0.02470 -0.00008 0.00000 -0.00015 -0.00015 -0.02485 D16 3.10217 0.00056 0.00000 0.00106 0.00106 3.10323 D17 3.12987 -0.00057 0.00000 -0.00107 -0.00106 3.12880 D18 -0.02645 0.00007 0.00000 0.00014 0.00015 -0.02630 D19 0.01730 0.00040 0.00000 0.00076 0.00075 0.01805 D20 3.11704 0.00027 0.00000 0.00051 0.00051 3.11755 D21 -3.10920 -0.00029 0.00000 -0.00055 -0.00056 -3.10976 D22 -0.00946 -0.00043 0.00000 -0.00081 -0.00080 -0.01025 D23 0.00449 -0.00051 0.00000 -0.00097 -0.00096 0.00352 D24 3.12178 -0.00073 0.00000 -0.00137 -0.00137 3.12042 D25 -3.09567 0.00003 0.00000 0.00006 0.00007 -3.09561 D26 0.02162 -0.00018 0.00000 -0.00035 -0.00033 0.02129 D27 2.42636 0.00026 0.00000 0.00050 0.00050 2.42686 D28 -0.75697 -0.00023 0.00000 -0.00044 -0.00044 -0.75741 D29 -0.01958 0.00026 0.00000 0.00049 0.00051 -0.01907 D30 3.13522 -0.00032 0.00000 -0.00060 -0.00058 3.13463 D31 -3.13666 0.00050 0.00000 0.00095 0.00096 -3.13570 D32 0.01814 -0.00008 0.00000 -0.00014 -0.00014 0.01800 D33 3.10305 0.00064 0.00000 0.00121 0.00120 3.10426 D34 -0.02534 -0.00068 0.00000 -0.00128 -0.00128 -0.02662 D35 -2.95318 -0.00131 0.00000 -0.00248 -0.00248 -2.95565 D36 0.20061 -0.00142 0.00000 -0.00268 -0.00268 0.19793 D37 0.17609 -0.00010 0.00000 -0.00019 -0.00019 0.17590 D38 -2.95331 -0.00021 0.00000 -0.00039 -0.00039 -2.95370 D39 -3.12532 -0.00020 0.00000 -0.00038 -0.00038 -3.12570 D40 0.01566 0.00009 0.00000 0.00017 0.00016 0.01582 D41 0.00462 -0.00013 0.00000 -0.00024 -0.00024 0.00438 D42 -3.13759 0.00016 0.00000 0.00031 0.00030 -3.13728 D43 3.13103 0.00002 0.00000 0.00004 0.00004 3.13107 D44 -0.00811 0.00003 0.00000 0.00006 0.00006 -0.00805 D45 0.00133 -0.00006 0.00000 -0.00011 -0.00011 0.00122 D46 -3.13782 -0.00005 0.00000 -0.00009 -0.00009 -3.13790 D47 -0.00740 0.00019 0.00000 0.00036 0.00036 -0.00704 D48 3.13969 -0.00012 0.00000 -0.00022 -0.00022 3.13947 D49 3.13480 -0.00009 0.00000 -0.00018 -0.00018 3.13462 D50 -0.00130 -0.00040 0.00000 -0.00076 -0.00076 -0.00205 D51 -3.09009 -0.00055 0.00000 -0.00104 -0.00104 -3.09113 D52 0.05090 -0.00027 0.00000 -0.00051 -0.00050 0.05040 D53 0.00411 -0.00006 0.00000 -0.00012 -0.00012 0.00399 D54 -3.12529 -0.00028 0.00000 -0.00053 -0.00054 -3.12583 D55 3.13956 0.00026 0.00000 0.00049 0.00049 3.14005 D56 0.01016 0.00004 0.00000 0.00007 0.00008 0.01023 D57 3.10319 0.00082 0.00000 0.00154 0.00154 3.10473 D58 -0.03253 0.00050 0.00000 0.00094 0.00094 -0.03160 D59 0.00174 -0.00011 0.00000 -0.00020 -0.00020 0.00154 D60 3.13996 -0.00006 0.00000 -0.00012 -0.00012 3.13985 D61 3.13113 0.00013 0.00000 0.00025 0.00025 3.13137 D62 -0.01383 0.00017 0.00000 0.00033 0.00033 -0.01350 D63 -0.00452 0.00017 0.00000 0.00032 0.00032 -0.00420 D64 3.13453 0.00016 0.00000 0.00030 0.00030 3.13483 D65 3.14048 0.00013 0.00000 0.00024 0.00024 3.14072 D66 -0.00365 0.00012 0.00000 0.00022 0.00022 -0.00344 D67 -1.07905 -0.00040 0.00000 -0.00076 -0.00075 -1.07980 D68 1.02998 0.00192 0.00000 0.00362 0.00362 1.03360 D69 3.13550 -0.00037 0.00000 -0.00071 -0.00072 3.13478 Item Value Threshold Converged? Maximum Force 0.026463 0.000450 NO RMS Force 0.005550 0.000300 NO Maximum Displacement 0.114498 0.001800 NO RMS Displacement 0.034735 0.001200 NO Predicted change in Energy=-5.905843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677281 -0.202896 -0.339276 2 6 0 0.447481 -0.158062 1.157690 3 6 0 1.131381 -0.866139 2.117234 4 6 0 0.753980 -0.812348 3.480691 5 6 0 -0.295515 -0.021546 3.882268 6 6 0 -1.014452 0.726338 2.912632 7 6 0 -0.657886 0.648916 1.588451 8 1 0 -1.221114 1.220866 0.861703 9 1 0 -1.854752 1.335433 3.222726 10 7 0 -0.683303 0.000520 5.253025 11 6 0 -0.998899 1.113915 5.788489 12 6 0 -1.450622 1.217804 7.172005 13 6 0 -1.992356 2.413066 7.643352 14 6 0 -2.417326 2.542227 8.979797 15 6 0 -2.306750 1.466948 9.845137 16 6 0 -1.766352 0.259551 9.379123 17 6 0 -1.346033 0.138837 8.074250 18 1 0 -0.921814 -0.784248 7.703421 19 1 0 -1.681246 -0.576661 10.061379 20 1 0 -2.643817 1.552408 10.868737 21 8 0 -2.923169 3.774184 9.291518 22 6 0 -3.420403 3.995278 10.597065 23 1 0 -4.268371 3.340810 10.828601 24 1 0 -2.638040 3.824641 11.344793 25 1 0 -3.763408 5.026760 10.634503 26 8 0 -2.119358 3.484986 6.807530 27 1 0 -2.467697 4.228822 7.317888 28 1 0 -0.958436 2.058809 5.236144 29 1 0 1.298752 -1.414342 4.195895 30 1 0 1.970831 -1.488340 1.825385 31 1 0 0.077130 0.557104 -0.837615 32 1 0 1.717220 0.009667 -0.600868 33 1 0 0.344202 -1.156801 -0.755675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515165 0.000000 3 C 2.584674 1.374706 0.000000 4 C 3.869038 2.432769 1.415746 0.000000 5 C 4.335972 2.827367 2.421717 1.374072 0.000000 6 C 3.781579 2.449334 2.788053 2.411970 1.419998 7 C 2.494872 1.434784 2.403431 2.776551 2.417112 8 H 2.659577 2.184779 3.386174 3.859281 3.394721 9 H 4.633088 3.434411 3.871178 3.388952 2.169702 10 N 5.759027 4.251540 3.725233 2.422335 1.424725 11 C 6.487917 5.015400 4.683676 3.479800 2.327595 12 C 7.935092 6.455059 6.046508 4.754744 3.700355 13 C 8.814338 7.391029 7.144851 5.939142 4.790862 14 C 10.195951 8.756943 8.444232 7.179870 6.087678 15 C 10.743141 9.257331 8.774082 7.420879 6.466567 16 C 10.031574 8.524519 7.899308 6.503272 5.697174 17 C 8.660138 7.151478 6.529440 5.139610 4.324583 18 H 8.220709 6.716672 5.952126 4.543185 3.946540 19 H 10.671268 9.164190 8.432325 7.020778 6.356871 20 H 11.820758 10.333744 9.833122 8.468785 7.536750 21 O 11.024182 9.642769 9.457395 8.265798 7.111408 22 C 12.410448 11.014198 10.782376 9.548902 8.425456 23 H 12.717657 11.314057 11.078973 9.821636 8.679895 24 H 12.795697 11.364833 11.016342 9.739177 8.716069 25 H 12.941903 11.594135 11.455526 10.280030 9.116159 26 O 8.514605 7.195912 7.176243 6.147440 4.917248 27 H 9.389524 8.105001 8.121501 7.107509 5.881113 28 H 6.235077 4.850248 4.759228 3.775915 2.569110 29 H 4.735145 3.396114 2.156239 1.081984 2.140077 30 H 2.830441 2.129801 1.084890 2.162806 3.393903 31 H 1.089092 2.151712 3.445025 4.580533 4.769800 32 H 1.093200 2.175522 2.915188 4.273483 4.914325 33 H 1.092825 2.160813 2.992949 4.270054 4.817526 6 7 8 9 10 6 C 0.000000 7 C 1.373532 0.000000 8 H 2.119806 1.082826 0.000000 9 H 1.083171 2.138843 2.447254 0.000000 10 N 2.472632 3.721582 4.589356 2.697481 0.000000 11 C 2.901897 4.239438 4.932954 2.713797 1.275136 12 C 4.309760 5.668169 6.314474 3.971644 2.398550 13 C 5.116743 6.446306 6.928703 4.552160 3.639734 14 C 6.486602 7.830214 8.311460 5.909036 4.832799 15 C 7.090709 8.459361 9.052141 6.639121 5.086599 16 C 6.526772 7.878761 8.588822 6.250325 4.273731 17 C 5.205516 6.542119 7.294328 5.022740 2.901319 18 H 5.024153 6.286214 7.135767 5.043813 2.584026 19 H 7.297054 8.622054 9.384927 7.103054 4.944623 20 H 8.163138 9.533306 10.113097 7.689680 6.147210 21 O 7.322755 8.616034 8.970964 6.627160 5.963805 22 C 8.690516 9.999238 10.359127 7.994180 7.211697 23 H 8.949079 10.279216 10.635742 8.227784 7.422756 24 H 9.128902 10.449519 10.894150 8.530983 7.453491 25 H 9.256224 10.518595 10.791465 8.497253 7.981882 26 O 4.899101 6.117024 6.425414 4.188247 4.076794 27 H 5.812537 6.994111 7.230774 5.051509 5.032520 28 H 2.679053 3.922218 4.461713 2.319592 2.076665 29 H 3.402967 3.858009 4.940736 4.295685 2.654788 30 H 3.872831 3.396198 4.296160 4.955940 4.583650 31 H 3.909545 2.536626 2.239129 4.563368 6.163111 32 H 4.507808 3.292854 3.498560 5.397825 6.326979 33 H 4.341501 3.124055 3.274053 5.184043 6.204807 11 12 13 14 15 11 C 0.000000 12 C 1.459096 0.000000 13 C 2.472906 1.394380 0.000000 14 C 3.773123 2.440641 1.408321 0.000000 15 C 4.276857 2.817919 2.416989 1.384653 0.000000 16 C 3.769825 2.426789 2.775176 2.407040 1.402501 17 C 2.509180 1.410374 2.403232 2.782799 2.413068 18 H 2.697394 2.137815 3.372311 3.864082 3.401893 19 H 4.645561 3.409072 3.857733 3.382173 2.148105 20 H 5.357887 3.898910 3.401211 2.144559 1.081052 21 O 4.801152 3.632604 2.331417 1.367759 2.451490 22 C 6.106418 4.829642 3.642408 2.394384 2.863227 23 H 6.407124 5.081099 4.023278 2.735357 2.885571 24 H 6.395884 5.061396 4.013741 2.699352 2.813794 25 H 6.814449 5.643228 4.349139 3.274583 3.926476 26 O 2.813512 2.391687 1.365189 2.386697 3.651664 27 H 3.768165 3.181502 1.904953 2.368350 3.747110 28 H 1.095238 2.167277 2.643698 4.046849 4.838498 29 H 3.769303 4.831612 6.112725 7.235289 7.294890 30 H 5.594392 6.900427 8.048389 9.310586 9.557607 31 H 6.735958 8.180743 8.924918 10.322045 10.983255 32 H 7.029975 8.480116 9.354381 10.737666 11.288712 33 H 7.055930 8.468072 9.420568 10.774427 11.237830 16 17 18 19 20 16 C 0.000000 17 C 1.376203 0.000000 18 H 2.147263 1.081462 0.000000 19 H 1.082574 2.138454 2.485919 0.000000 20 H 2.158790 3.389924 4.294703 2.472106 0.000000 21 O 3.701155 4.145462 5.225589 4.589653 2.738968 22 C 4.263206 5.053686 6.120456 4.920798 2.577693 23 H 4.225547 5.136063 6.162978 4.756935 2.416437 24 H 4.163360 5.094202 6.119385 4.683382 2.321574 25 H 5.318881 6.024151 7.101670 6.005181 3.657795 26 O 4.140186 3.660509 4.523615 5.222686 4.528058 27 H 4.527216 4.307922 5.260157 5.589088 4.450026 28 H 4.588500 3.448386 3.764541 5.545362 5.901105 29 H 6.250011 4.944582 4.198890 6.632194 8.298932 30 H 8.607010 7.259312 6.588965 9.055408 10.598271 31 H 10.385986 9.034471 8.703241 11.097989 12.059554 32 H 10.573455 9.200971 8.749630 11.206108 12.367317 33 H 10.448666 9.083124 8.561419 11.020329 12.304268 21 22 23 24 25 21 O 0.000000 22 C 1.414418 0.000000 23 H 2.088063 1.095896 0.000000 24 H 2.073592 1.095584 1.777225 0.000000 25 H 2.019544 1.087662 1.770618 1.793336 0.000000 26 O 2.626774 4.039021 4.561585 4.579427 4.441361 27 H 2.075901 3.422747 4.044268 4.050721 3.649043 28 H 4.821695 6.208918 6.623803 6.576839 6.768965 29 H 8.408971 9.618180 9.879126 9.698042 10.419642 30 H 10.362844 11.665241 11.971058 11.835903 12.366430 31 H 11.043130 12.442093 12.756684 12.901938 12.897172 32 H 11.556993 12.948898 13.325036 13.274831 13.470044 33 H 11.659177 13.023090 13.255180 13.421246 13.595773 26 27 28 29 30 26 O 0.000000 27 H 0.967004 0.000000 28 H 2.418879 3.364592 0.000000 29 H 6.519780 7.468485 4.270807 0.000000 30 H 8.141584 9.085926 5.726793 2.465052 0.000000 31 H 8.476160 9.298918 6.341772 5.542127 3.855063 32 H 9.037784 9.900580 6.740091 5.021140 2.862699 33 H 9.209635 10.104163 6.923793 5.049310 3.068829 31 32 33 31 H 0.000000 32 H 1.745174 0.000000 33 H 1.736522 1.808257 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.492286 -0.862686 0.018482 2 6 0 5.074477 -0.333788 -0.057734 3 6 0 4.678571 0.895828 -0.527968 4 6 0 3.327480 1.312246 -0.453891 5 6 0 2.368910 0.477452 0.067966 6 6 0 2.749314 -0.801409 0.553973 7 6 0 4.066337 -1.187808 0.501650 8 1 0 4.339709 -2.163832 0.882646 9 1 0 1.999742 -1.454386 0.984113 10 7 0 1.018171 0.920404 0.163570 11 6 0 0.079064 0.108163 -0.126800 12 6 0 -1.330571 0.466857 -0.011778 13 6 0 -2.314018 -0.515073 -0.125539 14 6 0 -3.681247 -0.189208 -0.036864 15 6 0 -4.064321 1.124434 0.174948 16 6 0 -3.082121 2.118456 0.294163 17 6 0 -1.747155 1.797478 0.200494 18 1 0 -0.979680 2.554782 0.284354 19 1 0 -3.388571 3.143734 0.458047 20 1 0 -5.110970 1.381636 0.258899 21 8 0 -4.523157 -1.258849 -0.170360 22 6 0 -5.916593 -1.047162 -0.051608 23 1 0 -6.190459 -0.670098 0.940263 24 1 0 -6.265928 -0.329882 -0.802461 25 1 0 -6.396663 -2.012429 -0.195834 26 8 0 -1.961459 -1.818554 -0.326490 27 1 0 -2.769623 -2.340313 -0.425155 28 1 0 0.276668 -0.912564 -0.471206 29 1 0 3.067961 2.302706 -0.803642 30 1 0 5.415923 1.567402 -0.954919 31 1 0 6.490117 -1.911512 0.311877 32 1 0 6.999128 -0.817651 -0.949077 33 1 0 7.059908 -0.343875 0.794951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4088670 0.1494245 0.1369096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7761111872 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.32D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.64D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 -0.000276 0.000299 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.040974540 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0042 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 0.003793122 0.000187430 0.004751116 2 6 -0.033499312 0.023685192 -0.007156104 3 6 0.002756845 -0.003844587 0.013142630 4 6 0.012239587 -0.008824384 -0.019170829 5 6 -0.019279043 0.014456081 0.009866278 6 6 0.006682183 -0.006443102 0.008179511 7 6 0.016121210 -0.009483937 -0.002019303 8 1 0.000276186 -0.000821364 -0.002082522 9 1 -0.000346098 -0.000814942 -0.000081561 10 7 0.007838141 -0.001551352 -0.007812893 11 6 -0.002175212 0.001821435 -0.003642005 12 6 -0.000783606 -0.003619843 0.008637165 13 6 -0.000309030 0.007165009 -0.000142107 14 6 0.001183290 -0.006726346 -0.000094802 15 6 -0.000648302 0.000313999 -0.001225949 16 6 -0.000915062 0.001582696 0.002339047 17 6 0.000341629 0.000642875 -0.004639879 18 1 -0.000109133 -0.000409665 0.000217306 19 1 0.000197891 -0.000261279 -0.000132456 20 1 0.000448454 -0.000592772 0.000426978 21 8 -0.000948888 0.003261690 -0.004397651 22 6 -0.001412249 -0.002811014 0.006814801 23 1 0.000721056 -0.000731696 -0.002312293 24 1 -0.000631455 0.002551061 -0.000372166 25 1 0.002122313 0.000591186 -0.000611673 26 8 0.001100189 -0.001458156 -0.001510157 27 1 -0.000608106 -0.000485990 0.001002403 28 1 0.000632859 -0.001323651 -0.000417819 29 1 -0.000888565 0.001214384 0.002495476 30 1 0.000137680 -0.000802806 0.001066296 31 1 -0.000920305 0.002139481 0.001141850 32 1 0.000546766 -0.006382939 -0.001276577 33 1 0.006334966 -0.002222693 -0.000982108 ------------------------------------------------------------------- Cartesian Forces: Max 0.033499312 RMS 0.006621322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017652035 RMS 0.003406848 Search for a local minimum. Step number 47 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 47 40 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 1 1 ITU= 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04238319 RMS(Int)= 0.00057353 Iteration 2 RMS(Cart)= 0.00119972 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86325 -0.00193 0.00000 -0.00545 -0.00545 2.85779 R2 2.05809 0.00148 0.00000 0.00419 0.00419 2.06227 R3 2.06585 -0.00042 0.00000 -0.00118 -0.00118 2.06467 R4 2.06514 0.00038 0.00000 0.00109 0.00109 2.06623 R5 2.59782 0.00827 0.00000 0.02343 0.02343 2.62124 R6 2.71135 -0.01753 0.00000 -0.04967 -0.04966 2.66169 R7 2.67537 -0.01389 0.00000 -0.03935 -0.03936 2.63601 R8 2.05015 0.00028 0.00000 0.00079 0.00079 2.05094 R9 2.59662 0.00913 0.00000 0.02585 0.02584 2.62246 R10 2.04465 0.00053 0.00000 0.00149 0.00149 2.04614 R11 2.68341 -0.00829 0.00000 -0.02348 -0.02347 2.65993 R12 2.69234 -0.00925 0.00000 -0.02621 -0.02621 2.66613 R13 2.59560 0.00625 0.00000 0.01771 0.01773 2.61333 R14 2.04690 -0.00021 0.00000 -0.00060 -0.00060 2.04629 R15 2.04625 0.00082 0.00000 0.00232 0.00232 2.04857 R16 2.40966 -0.00001 0.00000 -0.00003 -0.00003 2.40963 R17 2.75729 0.00380 0.00000 0.01076 0.01076 2.76805 R18 2.06970 -0.00091 0.00000 -0.00257 -0.00257 2.06713 R19 2.63500 0.00089 0.00000 0.00253 0.00253 2.63752 R20 2.66522 -0.00255 0.00000 -0.00724 -0.00724 2.65798 R21 2.66134 -0.00125 0.00000 -0.00354 -0.00354 2.65781 R22 2.57983 -0.00126 0.00000 -0.00357 -0.00357 2.57626 R23 2.61662 -0.00041 0.00000 -0.00117 -0.00117 2.61545 R24 2.58469 0.00243 0.00000 0.00689 0.00689 2.59158 R25 2.65034 -0.00118 0.00000 -0.00334 -0.00335 2.64700 R26 2.04289 0.00022 0.00000 0.00062 0.00062 2.04351 R27 2.60065 0.00137 0.00000 0.00387 0.00387 2.60451 R28 2.04577 0.00013 0.00000 0.00038 0.00038 2.04615 R29 2.04367 0.00023 0.00000 0.00066 0.00066 2.04433 R30 2.67286 0.00290 0.00000 0.00823 0.00823 2.68109 R31 2.07094 -0.00061 0.00000 -0.00173 -0.00173 2.06922 R32 2.07035 -0.00110 0.00000 -0.00312 -0.00312 2.06723 R33 2.05538 -0.00013 0.00000 -0.00037 -0.00037 2.05502 R34 1.82737 0.00037 0.00000 0.00106 0.00106 1.82843 A1 1.92607 -0.00165 0.00000 -0.00468 -0.00468 1.92139 A2 1.95513 0.00129 0.00000 0.00366 0.00366 1.95879 A3 1.93484 0.00184 0.00000 0.00523 0.00523 1.94007 A4 1.85358 0.00206 0.00000 0.00582 0.00583 1.85941 A5 1.84088 0.00266 0.00000 0.00752 0.00752 1.84841 A6 1.94817 -0.00613 0.00000 -0.01737 -0.01737 1.93081 A7 2.21295 -0.01727 0.00000 -0.04892 -0.04893 2.16402 A8 2.01541 0.01765 0.00000 0.05000 0.05000 2.06541 A9 2.05263 -0.00035 0.00000 -0.00098 -0.00097 2.05166 A10 2.11768 0.00126 0.00000 0.00357 0.00355 2.12123 A11 2.08584 0.00065 0.00000 0.00185 0.00186 2.08769 A12 2.07960 -0.00191 0.00000 -0.00540 -0.00539 2.07421 A13 2.10242 0.00033 0.00000 0.00093 0.00091 2.10332 A14 2.07287 0.00267 0.00000 0.00757 0.00758 2.08045 A15 2.10782 -0.00299 0.00000 -0.00848 -0.00847 2.09936 A16 2.08317 -0.00364 0.00000 -0.01032 -0.01032 2.07285 A17 2.09207 -0.00437 0.00000 -0.01237 -0.01237 2.07970 A18 2.10716 0.00800 0.00000 0.02265 0.02266 2.12982 A19 2.09115 0.00172 0.00000 0.00486 0.00488 2.09604 A20 2.08685 -0.00096 0.00000 -0.00273 -0.00274 2.08411 A21 2.10492 -0.00076 0.00000 -0.00215 -0.00216 2.10276 A22 2.11898 0.00068 0.00000 0.00193 0.00195 2.12094 A23 2.09013 -0.00235 0.00000 -0.00666 -0.00667 2.08346 A24 2.07401 0.00168 0.00000 0.00475 0.00473 2.07874 A25 2.07706 0.00256 0.00000 0.00725 0.00725 2.08431 A26 2.13763 -0.00164 0.00000 -0.00465 -0.00465 2.13298 A27 2.13221 -0.00040 0.00000 -0.00113 -0.00113 2.13107 A28 2.01330 0.00205 0.00000 0.00581 0.00581 2.01911 A29 2.09652 -0.00117 0.00000 -0.00331 -0.00331 2.09321 A30 2.12840 -0.00099 0.00000 -0.00280 -0.00280 2.12560 A31 2.05821 0.00216 0.00000 0.00611 0.00612 2.06432 A32 2.11371 -0.00241 0.00000 -0.00682 -0.00682 2.10689 A33 2.09699 0.00014 0.00000 0.00041 0.00041 2.09739 A34 2.07249 0.00226 0.00000 0.00641 0.00641 2.07890 A35 2.09178 0.00145 0.00000 0.00411 0.00411 2.09590 A36 1.99378 -0.00211 0.00000 -0.00598 -0.00598 1.98780 A37 2.19761 0.00066 0.00000 0.00188 0.00187 2.19949 A38 2.08479 -0.00006 0.00000 -0.00018 -0.00018 2.08461 A39 2.10070 0.00080 0.00000 0.00228 0.00228 2.10297 A40 2.09764 -0.00074 0.00000 -0.00209 -0.00209 2.09555 A41 2.10394 -0.00028 0.00000 -0.00078 -0.00078 2.10316 A42 2.07815 0.00047 0.00000 0.00132 0.00132 2.07947 A43 2.10109 -0.00019 0.00000 -0.00054 -0.00054 2.10055 A44 2.11392 -0.00086 0.00000 -0.00244 -0.00245 2.11147 A45 2.05186 0.00082 0.00000 0.00232 0.00232 2.05418 A46 2.11741 0.00004 0.00000 0.00012 0.00012 2.11754 A47 2.07279 -0.00157 0.00000 -0.00443 -0.00443 2.06835 A48 1.95377 -0.00284 0.00000 -0.00805 -0.00805 1.94572 A49 1.93325 0.00184 0.00000 0.00521 0.00521 1.93846 A50 1.86594 -0.00203 0.00000 -0.00576 -0.00576 1.86018 A51 1.89162 0.00199 0.00000 0.00564 0.00565 1.89727 A52 1.89132 0.00252 0.00000 0.00713 0.00711 1.89843 A53 1.92774 -0.00154 0.00000 -0.00437 -0.00437 1.92337 A54 1.89058 -0.00203 0.00000 -0.00576 -0.00576 1.88482 D1 -3.01331 0.00090 0.00000 0.00255 0.00252 -3.01079 D2 0.20158 0.00016 0.00000 0.00046 0.00049 0.20206 D3 -0.95199 0.00321 0.00000 0.00910 0.00908 -0.94291 D4 2.26290 0.00248 0.00000 0.00701 0.00704 2.26994 D5 1.23688 -0.00247 0.00000 -0.00699 -0.00702 1.22986 D6 -1.83142 -0.00321 0.00000 -0.00909 -0.00906 -1.84048 D7 -3.05757 -0.00153 0.00000 -0.00435 -0.00432 -3.06188 D8 0.07192 -0.00120 0.00000 -0.00339 -0.00337 0.06856 D9 0.00935 -0.00014 0.00000 -0.00040 -0.00038 0.00897 D10 3.13884 0.00020 0.00000 0.00056 0.00057 3.13941 D11 3.08790 -0.00012 0.00000 -0.00035 -0.00027 3.08763 D12 -0.06591 0.00043 0.00000 0.00122 0.00129 -0.06462 D13 0.01253 0.00006 0.00000 0.00016 0.00014 0.01267 D14 -3.14128 0.00061 0.00000 0.00173 0.00170 -3.13958 D15 -0.02485 -0.00011 0.00000 -0.00032 -0.00032 -0.02517 D16 3.10323 0.00051 0.00000 0.00145 0.00146 3.10469 D17 3.12880 -0.00047 0.00000 -0.00133 -0.00131 3.12749 D18 -0.02630 0.00016 0.00000 0.00045 0.00047 -0.02583 D19 0.01805 0.00043 0.00000 0.00123 0.00122 0.01927 D20 3.11755 0.00030 0.00000 0.00085 0.00086 3.11842 D21 -3.10976 -0.00025 0.00000 -0.00071 -0.00070 -3.11046 D22 -0.01025 -0.00038 0.00000 -0.00109 -0.00106 -0.01132 D23 0.00352 -0.00054 0.00000 -0.00153 -0.00153 0.00200 D24 3.12042 -0.00074 0.00000 -0.00209 -0.00208 3.11833 D25 -3.09561 -0.00010 0.00000 -0.00027 -0.00026 -3.09587 D26 0.02129 -0.00030 0.00000 -0.00084 -0.00082 0.02047 D27 2.42686 0.00028 0.00000 0.00081 0.00081 2.42767 D28 -0.75741 -0.00014 0.00000 -0.00040 -0.00040 -0.75782 D29 -0.01907 0.00029 0.00000 0.00082 0.00085 -0.01822 D30 3.13463 -0.00023 0.00000 -0.00065 -0.00063 3.13400 D31 -3.13570 0.00050 0.00000 0.00140 0.00142 -3.13429 D32 0.01800 -0.00003 0.00000 -0.00008 -0.00006 0.01794 D33 3.10426 0.00037 0.00000 0.00105 0.00105 3.10531 D34 -0.02662 -0.00087 0.00000 -0.00245 -0.00245 -0.02907 D35 -2.95565 -0.00128 0.00000 -0.00364 -0.00364 -2.95929 D36 0.19793 -0.00137 0.00000 -0.00389 -0.00389 0.19403 D37 0.17590 -0.00014 0.00000 -0.00039 -0.00039 0.17551 D38 -2.95370 -0.00023 0.00000 -0.00065 -0.00064 -2.95434 D39 -3.12570 -0.00018 0.00000 -0.00052 -0.00052 -3.12622 D40 0.01582 0.00008 0.00000 0.00023 0.00023 0.01605 D41 0.00438 -0.00012 0.00000 -0.00033 -0.00033 0.00405 D42 -3.13728 0.00015 0.00000 0.00041 0.00041 -3.13687 D43 3.13107 0.00001 0.00000 0.00003 0.00003 3.13110 D44 -0.00805 0.00002 0.00000 0.00005 0.00005 -0.00800 D45 0.00122 -0.00006 0.00000 -0.00016 -0.00016 0.00106 D46 -3.13790 -0.00005 0.00000 -0.00014 -0.00014 -3.13804 D47 -0.00704 0.00018 0.00000 0.00052 0.00052 -0.00652 D48 3.13947 -0.00009 0.00000 -0.00027 -0.00027 3.13920 D49 3.13462 -0.00008 0.00000 -0.00022 -0.00022 3.13440 D50 -0.00205 -0.00035 0.00000 -0.00100 -0.00100 -0.00306 D51 -3.09113 -0.00055 0.00000 -0.00155 -0.00155 -3.09268 D52 0.05040 -0.00029 0.00000 -0.00082 -0.00082 0.04958 D53 0.00399 -0.00007 0.00000 -0.00020 -0.00020 0.00379 D54 -3.12583 -0.00029 0.00000 -0.00083 -0.00083 -3.12666 D55 3.14005 0.00023 0.00000 0.00066 0.00066 3.14071 D56 0.01023 0.00001 0.00000 0.00003 0.00003 0.01026 D57 3.10473 0.00070 0.00000 0.00198 0.00198 3.10671 D58 -0.03160 0.00040 0.00000 0.00114 0.00114 -0.03046 D59 0.00154 -0.00009 0.00000 -0.00025 -0.00025 0.00128 D60 3.13985 -0.00005 0.00000 -0.00015 -0.00015 3.13969 D61 3.13137 0.00014 0.00000 0.00041 0.00041 3.13178 D62 -0.01350 0.00018 0.00000 0.00051 0.00051 -0.01300 D63 -0.00420 0.00016 0.00000 0.00045 0.00045 -0.00375 D64 3.13483 0.00015 0.00000 0.00043 0.00043 3.13526 D65 3.14072 0.00012 0.00000 0.00035 0.00035 3.14107 D66 -0.00344 0.00011 0.00000 0.00033 0.00033 -0.00311 D67 -1.07980 -0.00025 0.00000 -0.00071 -0.00069 -1.08049 D68 1.03360 0.00163 0.00000 0.00463 0.00463 1.03822 D69 3.13478 -0.00044 0.00000 -0.00125 -0.00126 3.13352 Item Value Threshold Converged? Maximum Force 0.017652 0.000450 NO RMS Force 0.003407 0.000300 NO Maximum Displacement 0.135772 0.001800 NO RMS Displacement 0.042508 0.001200 NO Predicted change in Energy=-2.149089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718040 -0.253746 -0.329240 2 6 0 0.421978 -0.146530 1.149895 3 6 0 1.105802 -0.849886 2.130572 4 6 0 0.729408 -0.784205 3.472140 5 6 0 -0.331566 0.018063 3.867783 6 6 0 -1.033847 0.744349 2.887692 7 6 0 -0.665494 0.650142 1.558070 8 1 0 -1.221970 1.210951 0.815772 9 1 0 -1.877094 1.356644 3.181964 10 7 0 -0.705912 0.041316 5.227872 11 6 0 -1.022538 1.150420 5.771531 12 6 0 -1.463170 1.238911 7.165670 13 6 0 -2.004213 2.430548 7.650747 14 6 0 -2.415535 2.539532 8.991284 15 6 0 -2.293698 1.456707 9.844630 16 6 0 -1.754339 0.257327 9.362319 17 6 0 -1.345545 0.151756 8.050331 18 1 0 -0.921852 -0.766177 7.665366 19 1 0 -1.659561 -0.586222 10.034512 20 1 0 -2.620590 1.528929 10.872883 21 8 0 -2.922743 3.771016 9.318291 22 6 0 -3.407416 3.975600 10.635922 23 1 0 -4.249372 3.312671 10.860912 24 1 0 -2.619555 3.805460 11.375528 25 1 0 -3.751041 5.006246 10.683636 26 8 0 -2.141066 3.506930 6.825365 27 1 0 -2.488381 4.242767 7.348908 28 1 0 -0.988737 2.096787 5.223979 29 1 0 1.268296 -1.375771 4.201554 30 1 0 1.947918 -1.475780 1.853091 31 1 0 0.141146 0.489758 -0.881823 32 1 0 1.769680 -0.062180 -0.555253 33 1 0 0.410109 -1.225826 -0.723905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512279 0.000000 3 C 2.560551 1.387102 0.000000 4 C 3.838230 2.427749 1.394916 0.000000 5 C 4.334808 2.825214 2.416043 1.387744 0.000000 6 C 3.796571 2.435781 2.773610 2.405645 1.407576 7 C 2.508609 1.408506 2.390676 2.768893 2.417810 8 H 2.687011 2.157999 3.375540 3.852897 3.395669 9 H 4.653669 3.416808 3.856406 3.385453 2.156572 10 N 5.744231 4.235247 3.697271 2.413342 1.410857 11 C 6.497746 5.012806 4.667723 3.478403 2.320330 12 C 7.947288 6.454672 6.026185 4.747901 3.694192 13 C 8.848519 7.401947 7.134828 5.938694 4.788387 14 C 10.222224 8.760924 8.423618 7.169299 6.078733 15 C 10.747272 9.248983 8.739775 7.400641 6.453089 16 C 10.014998 8.505491 7.855221 6.476728 5.680797 17 C 8.639446 7.129456 6.485055 5.112855 4.305779 18 H 8.177137 6.681408 5.895111 4.506677 3.922386 19 H 10.638181 9.135784 8.377888 6.986494 6.336977 20 H 11.824210 10.324771 9.796569 8.446542 7.522883 21 O 11.069276 9.656968 9.446969 8.262308 7.106820 22 C 12.455582 11.029094 10.770117 9.544046 8.422034 23 H 12.752020 11.317749 11.055478 9.806457 8.666458 24 H 12.830366 11.376851 11.000897 9.733659 8.714672 25 H 12.997062 11.612812 11.447187 10.276644 9.112114 26 O 8.573537 7.219967 7.180883 6.156101 4.918717 27 H 9.457998 8.134119 8.129225 7.117159 5.883724 28 H 6.267084 4.860119 4.758061 3.784320 2.567535 29 H 4.699981 3.397045 2.142878 1.082773 2.147961 30 H 2.787209 2.142401 1.085310 2.141112 3.389188 31 H 1.091307 2.147465 3.435074 4.574497 4.796322 32 H 1.092577 2.175074 2.876608 4.221775 4.897441 33 H 1.093400 2.162440 2.961986 4.231285 4.814659 6 7 8 9 10 6 C 0.000000 7 C 1.382914 0.000000 8 H 2.132125 1.084056 0.000000 9 H 1.082851 2.145729 2.459528 0.000000 10 N 2.465409 3.720181 4.593581 2.699536 0.000000 11 C 2.912310 4.258052 4.960139 2.734712 1.275119 12 C 4.327818 5.694569 6.354539 4.006883 2.400570 13 C 5.145053 6.487120 6.986860 4.597766 3.642025 14 C 6.510421 7.866709 8.368316 5.952927 4.829821 15 C 7.105890 8.483435 9.095564 6.676428 5.083193 16 C 6.532771 7.889625 8.616048 6.278563 4.270775 17 C 5.205878 6.546779 7.312729 5.043342 2.896136 18 H 5.012026 6.274611 7.135548 5.051708 2.576831 19 H 7.296505 8.623621 9.402472 7.125971 4.940348 20 H 8.179034 9.558264 10.158875 7.728693 6.143708 21 O 7.353996 8.663490 9.040984 6.676607 5.962930 22 C 8.724097 10.049089 10.433350 8.047502 7.212747 23 H 8.972631 10.318726 10.699870 8.271637 7.415458 24 H 9.161235 10.495564 10.963265 8.583847 7.458183 25 H 9.291052 10.572236 10.870842 8.550225 7.980520 26 O 4.935895 6.171138 6.498574 4.238842 4.077025 27 H 5.852952 7.054337 7.312836 5.105566 5.032711 28 H 2.699882 3.954258 4.502377 2.346661 2.074842 29 H 3.394261 3.851218 4.935188 4.289422 2.637984 30 H 3.858794 3.381790 4.282842 4.941583 4.553409 31 H 3.956598 2.574776 2.293476 4.619432 6.184414 32 H 4.512662 3.302062 3.528532 5.410991 6.291566 33 H 4.360073 3.143818 3.312427 5.211168 6.186663 11 12 13 14 15 11 C 0.000000 12 C 1.464791 0.000000 13 C 2.476665 1.395717 0.000000 14 C 3.773180 2.435463 1.406450 0.000000 15 C 4.277826 2.813190 2.417704 1.384036 0.000000 16 C 3.771857 2.423541 2.777554 2.404851 1.400730 17 C 2.508903 1.406544 2.405495 2.780602 2.412758 18 H 2.696311 2.136141 3.375022 3.862235 3.401818 19 H 4.647013 3.405867 3.860314 3.380852 2.147496 20 H 5.359182 3.894504 3.402205 2.145643 1.081378 21 O 4.801855 3.629833 2.328359 1.371403 2.455353 22 C 6.109958 4.828271 3.642448 2.398114 2.865542 23 H 6.402311 5.071313 4.015474 2.730606 2.881335 24 H 6.403475 5.064317 4.017838 2.707179 2.822494 25 H 6.814756 5.639437 4.345577 3.276020 3.927723 26 O 2.813328 2.391498 1.363298 2.387969 3.652763 27 H 3.768213 3.179274 1.899911 2.367216 3.745486 28 H 1.093877 2.175133 2.651752 4.052698 4.843866 29 H 3.754250 4.804524 6.090510 7.200120 7.249486 30 H 5.574469 6.872304 8.030663 9.279884 9.510809 31 H 6.786586 8.239976 9.009661 10.402713 11.041750 32 H 7.021045 8.470939 9.369867 10.743431 11.268346 33 H 7.063265 8.475229 9.451605 10.795698 11.233899 16 17 18 19 20 16 C 0.000000 17 C 1.378249 0.000000 18 H 2.149475 1.081811 0.000000 19 H 1.082774 2.140138 2.487860 0.000000 20 H 2.156193 3.389564 4.294344 2.469880 0.000000 21 O 3.703123 4.146604 5.227031 4.592834 2.744997 22 C 4.263834 5.055529 6.122636 4.922083 2.580977 23 H 4.219727 5.130590 6.157995 4.753044 2.415535 24 H 4.170234 5.101920 6.127590 4.691138 2.331361 25 H 5.318358 6.023851 7.101769 6.005942 3.661347 26 O 4.140726 3.659316 4.522337 5.223444 4.530434 27 H 4.525083 4.305164 5.257726 5.587356 4.449808 28 H 4.592996 3.449453 3.763165 5.548853 5.907243 29 H 6.199744 4.896794 4.143229 6.574126 8.250294 30 H 8.549788 7.204274 6.520863 8.985592 10.547805 31 H 10.420621 9.061339 8.704124 11.116054 12.119413 32 H 10.529911 9.154588 8.678626 11.143493 12.345380 33 H 10.421924 9.053578 8.506778 10.974341 12.298753 21 22 23 24 25 21 O 0.000000 22 C 1.418771 0.000000 23 H 2.085594 1.094982 0.000000 24 H 2.079743 1.093933 1.778756 0.000000 25 H 2.018919 1.087468 1.774248 1.789095 0.000000 26 O 2.625917 4.042726 4.557228 4.584982 4.441421 27 H 2.071156 3.423516 4.037367 4.052421 3.646590 28 H 4.827713 6.218445 6.624584 6.589437 6.775184 29 H 8.380646 9.586477 9.837337 9.665736 10.389479 30 H 10.343182 11.641961 11.936352 11.808053 12.348008 31 H 11.144344 12.545988 12.850576 12.994537 13.011826 32 H 11.584434 12.974913 13.339693 13.287873 13.508513 33 H 11.701370 13.064226 13.285959 13.449498 13.648659 26 27 28 29 30 26 O 0.000000 27 H 0.967565 0.000000 28 H 2.425036 3.371866 0.000000 29 H 6.507604 7.455631 4.265937 0.000000 30 H 8.140681 9.087713 5.722767 2.446869 0.000000 31 H 8.585602 9.420426 6.414047 5.530948 3.821978 32 H 9.083282 9.956878 6.757924 4.960254 2.798241 33 H 9.268169 10.172368 6.955132 5.001912 3.011352 31 32 33 31 H 0.000000 32 H 1.750259 0.000000 33 H 1.743705 1.797484 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.517281 -0.787057 -0.009614 2 6 0 5.072734 -0.341238 -0.048579 3 6 0 4.654689 0.893104 -0.523648 4 6 0 3.319219 1.289153 -0.449793 5 6 0 2.359968 0.437422 0.079570 6 6 0 2.764013 -0.822003 0.561095 7 6 0 4.095456 -1.191475 0.504518 8 1 0 4.389916 -2.162359 0.886427 9 1 0 2.027707 -1.486187 0.996158 10 7 0 1.022447 0.877861 0.166566 11 6 0 0.077483 0.071565 -0.121287 12 6 0 -1.333134 0.450022 -0.009300 13 6 0 -2.326587 -0.523675 -0.123280 14 6 0 -3.686622 -0.175930 -0.036799 15 6 0 -4.053866 1.142200 0.171095 16 6 0 -3.060920 2.123069 0.289404 17 6 0 -1.728152 1.783827 0.198770 18 1 0 -0.950576 2.531288 0.282385 19 1 0 -3.353636 3.153051 0.450198 20 1 0 -5.097146 1.414846 0.252401 21 8 0 -4.541559 -1.239860 -0.170523 22 6 0 -5.936284 -1.006356 -0.055934 23 1 0 -6.198591 -0.623434 0.935806 24 1 0 -6.278508 -0.291389 -0.809854 25 1 0 -6.424687 -1.967159 -0.200520 26 8 0 -1.987013 -1.829279 -0.319929 27 1 0 -2.803596 -2.339073 -0.417310 28 1 0 0.268655 -0.950267 -0.461697 29 1 0 3.040348 2.274793 -0.800708 30 1 0 5.380117 1.575576 -0.954790 31 1 0 6.577640 -1.837664 0.279410 32 1 0 7.001776 -0.704651 -0.985421 33 1 0 7.080360 -0.235060 0.747859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4297596 0.1489626 0.1367072 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1175.3057129170 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.34D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.72D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000340 0.000285 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.044716006 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0041 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 -0.000711705 0.003410410 0.002280423 2 6 -0.015076104 0.008586870 -0.005017236 3 6 0.003553451 -0.002412861 0.003355111 4 6 0.005111987 -0.005254682 -0.007265226 5 6 -0.008362238 0.006568777 0.003398269 6 6 0.003477529 -0.002895461 0.003951941 7 6 0.006252653 -0.002057828 -0.000437914 8 1 -0.000368764 -0.000542299 -0.000691879 9 1 -0.000740180 -0.000421109 -0.000472107 10 7 0.004701597 -0.000124763 -0.001671764 11 6 -0.003092355 0.000653903 0.000018565 12 6 0.000143137 -0.001342381 0.002899748 13 6 0.000820373 0.003276101 -0.000164263 14 6 -0.000050067 -0.002537568 -0.000158589 15 6 -0.000875298 0.000284794 -0.000234335 16 6 -0.000155875 0.000367363 0.001010025 17 6 -0.000053416 -0.000405577 -0.001940880 18 1 -0.000208965 -0.000145799 0.000273026 19 1 0.000150521 -0.000113256 -0.000182164 20 1 0.000439164 -0.000295793 0.000174865 21 8 -0.000391074 0.001365765 -0.001519364 22 6 -0.001393709 -0.002229016 0.003238656 23 1 0.000358188 -0.000434328 -0.001476796 24 1 0.000246248 0.001740763 -0.000208835 25 1 0.001413846 0.000494149 -0.000365876 26 8 0.000586255 -0.000254484 -0.000820818 27 1 -0.000482534 -0.000350423 0.000365619 28 1 0.000505931 -0.000492027 -0.000581082 29 1 -0.001053258 0.001372736 0.002132042 30 1 -0.000202792 -0.000354367 -0.000065271 31 1 -0.000157254 0.000968971 0.000414852 32 1 0.000698691 -0.004851397 -0.000217738 33 1 0.004916018 -0.001575185 -0.000021006 ------------------------------------------------------------------- Cartesian Forces: Max 0.015076104 RMS 0.002925241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009298023 RMS 0.001618647 Search for a local minimum. Step number 48 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 47 48 40 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 1 ITU= 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 1 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 -0.99877. Iteration 1 RMS(Cart)= 0.11440811 RMS(Int)= 0.00576483 Iteration 2 RMS(Cart)= 0.01171629 RMS(Int)= 0.00004008 Iteration 3 RMS(Cart)= 0.00012174 RMS(Int)= 0.00000034 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 -0.00133 -0.00832 0.00000 -0.00832 2.84947 R2 2.06227 0.00053 -0.00054 0.00000 -0.00054 2.06173 R3 2.06467 -0.00013 0.00162 0.00000 0.00162 2.06630 R4 2.06623 0.00002 0.00137 0.00000 0.00137 2.06759 R5 2.62124 0.00438 0.02224 0.00000 0.02224 2.64348 R6 2.66169 -0.00556 -0.02628 0.00000 -0.02628 2.63541 R7 2.63601 -0.00306 -0.01770 0.00000 -0.01770 2.61831 R8 2.05094 0.00006 -0.00014 0.00000 -0.00014 2.05080 R9 2.62246 0.00465 0.02362 0.00000 0.02362 2.64608 R10 2.04614 0.00016 0.00081 0.00000 0.00081 2.04696 R11 2.65993 -0.00311 -0.01561 0.00000 -0.01561 2.64433 R12 2.66613 -0.00201 -0.01184 0.00000 -0.01184 2.65429 R13 2.61333 0.00308 0.01409 0.00000 0.01409 2.62742 R14 2.04629 0.00021 0.00115 0.00000 0.00115 2.04745 R15 2.04857 0.00038 0.00165 0.00000 0.00165 2.05022 R16 2.40963 0.00028 0.00285 0.00000 0.00285 2.41247 R17 2.76805 0.00065 0.00032 0.00000 0.00032 2.76837 R18 2.06713 -0.00012 -0.00114 0.00000 -0.00114 2.06599 R19 2.63752 0.00040 0.00259 0.00000 0.00259 2.64011 R20 2.65798 -0.00054 -0.00180 0.00000 -0.00180 2.65618 R21 2.65781 -0.00020 -0.00060 0.00000 -0.00060 2.65720 R22 2.57626 -0.00021 -0.00196 0.00000 -0.00196 2.57430 R23 2.61545 0.00015 -0.00035 0.00000 -0.00035 2.61510 R24 2.59158 0.00068 0.00359 0.00000 0.00359 2.59517 R25 2.64700 -0.00016 -0.00028 0.00000 -0.00028 2.64672 R26 2.04351 0.00001 -0.00003 0.00000 -0.00003 2.04347 R27 2.60451 0.00044 0.00143 0.00000 0.00143 2.60594 R28 2.04615 -0.00001 -0.00003 0.00000 -0.00003 2.04612 R29 2.04433 -0.00006 -0.00043 0.00000 -0.00043 2.04389 R30 2.68109 0.00083 0.00614 0.00000 0.00614 2.68723 R31 2.06922 -0.00032 -0.00281 0.00000 -0.00281 2.06641 R32 2.06723 -0.00023 -0.00085 0.00000 -0.00085 2.06638 R33 2.05502 0.00001 0.00036 0.00000 0.00036 2.05537 R34 1.82843 0.00010 0.00068 0.00000 0.00068 1.82912 A1 1.92139 0.00020 0.02139 0.00000 0.02140 1.94279 A2 1.95879 0.00001 -0.01569 0.00000 -0.01569 1.94310 A3 1.94007 0.00086 0.00365 0.00000 0.00365 1.94372 A4 1.85941 0.00150 0.02251 0.00000 0.02251 1.88191 A5 1.84841 0.00183 0.03077 0.00000 0.03077 1.87918 A6 1.93081 -0.00423 -0.06101 0.00000 -0.06101 1.86980 A7 2.16402 -0.00930 -0.05477 0.00000 -0.05477 2.10925 A8 2.06541 0.00926 0.05424 0.00000 0.05424 2.11965 A9 2.05166 0.00007 0.00244 0.00000 0.00244 2.05410 A10 2.12123 -0.00021 -0.00339 0.00000 -0.00339 2.11785 A11 2.08769 0.00011 -0.00320 0.00000 -0.00320 2.08450 A12 2.07421 0.00011 0.00658 0.00000 0.00658 2.08078 A13 2.10332 0.00032 0.00304 0.00000 0.00304 2.10636 A14 2.08045 0.00256 0.02782 0.00000 0.02782 2.10826 A15 2.09936 -0.00288 -0.03086 0.00000 -0.03086 2.06849 A16 2.07285 -0.00159 -0.00807 0.00000 -0.00807 2.06478 A17 2.07970 -0.00236 -0.02009 0.00000 -0.02009 2.05961 A18 2.12982 0.00395 0.02804 0.00000 0.02804 2.15786 A19 2.09604 0.00124 0.00616 0.00000 0.00616 2.10219 A20 2.08411 -0.00017 0.00631 0.00000 0.00631 2.09042 A21 2.10276 -0.00107 -0.01271 0.00000 -0.01271 2.09005 A22 2.12094 0.00017 -0.00050 0.00000 -0.00050 2.12043 A23 2.08346 -0.00057 0.00017 0.00000 0.00017 2.08363 A24 2.07874 0.00040 0.00034 0.00000 0.00034 2.07908 A25 2.08431 0.00213 0.01104 0.00000 0.01104 2.09535 A26 2.13298 -0.00062 -0.00248 0.00000 -0.00248 2.13050 A27 2.13107 -0.00059 -0.00562 0.00000 -0.00562 2.12545 A28 2.01911 0.00121 0.00802 0.00000 0.00802 2.02713 A29 2.09321 -0.00068 -0.00324 0.00000 -0.00324 2.08997 A30 2.12560 -0.00046 -0.00161 0.00000 -0.00161 2.12399 A31 2.06432 0.00114 0.00490 0.00000 0.00490 2.06923 A32 2.10689 -0.00126 -0.00603 0.00000 -0.00603 2.10086 A33 2.09739 0.00019 0.00250 0.00000 0.00250 2.09989 A34 2.07890 0.00107 0.00354 0.00000 0.00354 2.08243 A35 2.09590 0.00069 0.00372 0.00000 0.00372 2.09961 A36 1.98780 -0.00071 -0.00348 0.00000 -0.00348 1.98432 A37 2.19949 0.00002 -0.00023 0.00000 -0.00023 2.19926 A38 2.08461 -0.00001 -0.00032 0.00000 -0.00032 2.08429 A39 2.10297 0.00044 0.00343 0.00000 0.00343 2.10640 A40 2.09555 -0.00043 -0.00306 0.00000 -0.00306 2.09249 A41 2.10316 -0.00014 -0.00028 0.00000 -0.00028 2.10288 A42 2.07947 0.00033 0.00218 0.00000 0.00218 2.08165 A43 2.10055 -0.00019 -0.00190 0.00000 -0.00190 2.09865 A44 2.11147 -0.00043 -0.00197 0.00000 -0.00197 2.10950 A45 2.05418 0.00055 0.00329 0.00000 0.00329 2.05746 A46 2.11754 -0.00012 -0.00131 0.00000 -0.00131 2.11622 A47 2.06835 -0.00095 -0.00462 0.00000 -0.00462 2.06373 A48 1.94572 -0.00157 -0.00804 0.00000 -0.00804 1.93768 A49 1.93846 0.00054 -0.00081 0.00000 -0.00081 1.93766 A50 1.86018 -0.00129 -0.00923 0.00000 -0.00923 1.85095 A51 1.89727 0.00162 0.01646 0.00000 0.01646 1.91373 A52 1.89843 0.00166 0.01292 0.00000 0.01292 1.91136 A53 1.92337 -0.00100 -0.01198 0.00000 -0.01198 1.91140 A54 1.88482 -0.00093 -0.00534 0.00000 -0.00534 1.87948 D1 -3.01079 0.00076 -0.04553 0.00000 -0.04553 -3.05632 D2 0.20206 0.00004 -0.09600 0.00000 -0.09600 0.10606 D3 -0.94291 0.00277 -0.01308 0.00000 -0.01308 -0.95599 D4 2.26994 0.00206 -0.06356 0.00000 -0.06356 2.20638 D5 1.22986 -0.00214 -0.10026 0.00000 -0.10026 1.12960 D6 -1.84048 -0.00285 -0.15073 0.00000 -0.15073 -1.99121 D7 -3.06188 -0.00117 -0.05827 0.00000 -0.05827 -3.12016 D8 0.06856 -0.00095 -0.05869 0.00000 -0.05869 0.00986 D9 0.00897 -0.00011 -0.00756 0.00000 -0.00756 0.00141 D10 3.13941 0.00011 -0.00798 0.00000 -0.00798 3.13143 D11 3.08763 0.00026 0.04835 0.00000 0.04835 3.13598 D12 -0.06462 0.00071 0.06873 0.00000 0.06873 0.00411 D13 0.01267 0.00001 0.00187 0.00000 0.00187 0.01454 D14 -3.13958 0.00046 0.02225 0.00000 0.02225 -3.11733 D15 -0.02517 -0.00011 -0.00421 0.00000 -0.00421 -0.02938 D16 3.10469 0.00046 0.02033 0.00000 0.02033 3.12502 D17 3.12749 -0.00033 -0.00373 0.00000 -0.00373 3.12376 D18 -0.02583 0.00023 0.02081 0.00000 0.02081 -0.00503 D19 0.01927 0.00042 0.02128 0.00000 0.02128 0.04056 D20 3.11842 0.00028 0.01908 0.00000 0.01908 3.13750 D21 -3.11046 -0.00019 -0.00309 0.00000 -0.00309 -3.11356 D22 -0.01132 -0.00033 -0.00529 0.00000 -0.00529 -0.01661 D23 0.00200 -0.00051 -0.02676 0.00000 -0.02676 -0.02476 D24 3.11833 -0.00067 -0.03627 0.00000 -0.03627 3.08206 D25 -3.09587 -0.00020 -0.02313 0.00000 -0.02313 -3.11900 D26 0.02047 -0.00036 -0.03265 0.00000 -0.03265 -0.01218 D27 2.42767 0.00040 0.08476 0.00000 0.08476 2.51242 D28 -0.75782 0.00011 0.08143 0.00000 0.08143 -0.67639 D29 -0.01822 0.00030 0.01555 0.00000 0.01555 -0.00267 D30 3.13400 -0.00014 -0.00478 0.00000 -0.00478 3.12922 D31 -3.13429 0.00044 0.02478 0.00000 0.02478 -3.10950 D32 0.01794 0.00000 0.00445 0.00000 0.00445 0.02239 D33 3.10531 0.00021 -0.01361 0.00000 -0.01361 3.09170 D34 -0.02907 -0.00088 -0.03678 0.00000 -0.03678 -0.06584 D35 -2.95929 -0.00122 -0.20656 0.00000 -0.20656 3.11733 D36 0.19403 -0.00130 -0.21961 0.00000 -0.21961 -0.02557 D37 0.17551 -0.00020 -0.18467 0.00000 -0.18467 -0.00916 D38 -2.95434 -0.00028 -0.19772 0.00000 -0.19772 3.13112 D39 -3.12622 -0.00017 -0.01609 0.00000 -0.01609 3.14087 D40 0.01605 0.00006 -0.01616 0.00000 -0.01616 -0.00011 D41 0.00405 -0.00011 -0.00350 0.00000 -0.00350 0.00055 D42 -3.13687 0.00012 -0.00356 0.00000 -0.00356 -3.14043 D43 3.13110 0.00001 0.01008 0.00000 0.01008 3.14118 D44 -0.00800 0.00001 0.00850 0.00000 0.00850 0.00050 D45 0.00106 -0.00005 -0.00276 0.00000 -0.00276 -0.00171 D46 -3.13804 -0.00005 -0.00434 0.00000 -0.00434 3.14080 D47 -0.00652 0.00017 0.00719 0.00000 0.00719 0.00067 D48 3.13920 -0.00007 0.00267 0.00000 0.00267 -3.14131 D49 3.13440 -0.00006 0.00726 0.00000 0.00726 -3.14153 D50 -0.00306 -0.00030 0.00273 0.00000 0.00273 -0.00033 D51 -3.09268 -0.00052 -0.04731 0.00000 -0.04731 -3.13999 D52 0.04958 -0.00030 -0.04737 0.00000 -0.04737 0.00221 D53 0.00379 -0.00007 -0.00456 0.00000 -0.00456 -0.00076 D54 -3.12666 -0.00029 -0.01502 0.00000 -0.01502 3.14151 D55 3.14071 0.00020 0.00056 0.00000 0.00056 3.14127 D56 0.01026 -0.00002 -0.00991 0.00000 -0.00991 0.00036 D57 3.10671 0.00060 0.03762 0.00000 0.03762 -3.13885 D58 -0.03046 0.00034 0.03278 0.00000 0.03278 0.00232 D59 0.00128 -0.00008 -0.00167 0.00000 -0.00167 -0.00039 D60 3.13969 -0.00005 0.00262 0.00000 0.00262 -3.14088 D61 3.13178 0.00014 0.00875 0.00000 0.00875 3.14053 D62 -0.01300 0.00017 0.01304 0.00000 0.01304 0.00004 D63 -0.00375 0.00014 0.00539 0.00000 0.00539 0.00164 D64 3.13526 0.00014 0.00703 0.00000 0.00703 -3.14090 D65 3.14107 0.00011 0.00105 0.00000 0.00105 -3.14106 D66 -0.00311 0.00011 0.00269 0.00000 0.00269 -0.00042 D67 -1.08049 -0.00006 0.01154 0.00000 0.01154 -1.06895 D68 1.03822 0.00129 0.02643 0.00000 0.02643 1.06466 D69 3.13352 -0.00041 0.00594 0.00000 0.00594 3.13946 Item Value Threshold Converged? Maximum Force 0.009298 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.561389 0.001800 NO RMS Displacement 0.121851 0.001200 NO Predicted change in Energy=-8.143426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789333 -0.274264 -0.315511 2 6 0 0.396512 -0.151220 1.135087 3 6 0 1.145540 -0.777698 2.136744 4 6 0 0.779593 -0.692260 3.470359 5 6 0 -0.337714 0.057359 3.858150 6 6 0 -1.100887 0.674990 2.861060 7 6 0 -0.734129 0.566442 1.524337 8 1 0 -1.347858 1.044225 0.767942 9 1 0 -2.001398 1.214397 3.129409 10 7 0 -0.660612 0.101317 5.224415 11 6 0 -1.128648 1.172932 5.736625 12 6 0 -1.537600 1.249534 7.141260 13 6 0 -2.016423 2.455552 7.659039 14 6 0 -2.413343 2.543609 9.005110 15 6 0 -2.332681 1.435920 9.830676 16 6 0 -1.853048 0.225897 9.313539 17 6 0 -1.463910 0.134402 7.993746 18 1 0 -1.092337 -0.793880 7.581379 19 1 0 -1.791596 -0.639413 9.961482 20 1 0 -2.636137 1.496580 10.866811 21 8 0 -2.860979 3.790151 9.368034 22 6 0 -3.284108 3.988540 10.711073 23 1 0 -4.131000 3.341300 10.955178 24 1 0 -2.465414 3.802752 11.411735 25 1 0 -3.591200 5.029733 10.778947 26 8 0 -2.104190 3.558460 6.864281 27 1 0 -2.453140 4.282523 7.403583 28 1 0 -1.233361 2.091810 5.153572 29 1 0 1.357482 -1.193577 4.237205 30 1 0 2.025493 -1.351577 1.864565 31 1 0 0.152755 0.341779 -0.952365 32 1 0 1.824965 0.038188 -0.475021 33 1 0 0.707184 -1.307996 -0.664446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507874 0.000000 3 C 2.528614 1.398870 0.000000 4 C 3.808888 2.427544 1.385548 0.000000 5 C 4.335858 2.828015 2.420868 1.400245 0.000000 6 C 3.816363 2.429776 2.771529 2.403502 1.399318 7 C 2.532344 1.394598 2.390588 2.768155 2.421362 8 H 2.734935 2.146325 3.377878 3.852854 3.397600 9 H 4.676726 3.404733 3.854484 3.389026 2.153519 10 N 5.738832 4.231299 3.683554 2.404303 1.404591 11 C 6.511634 5.025300 4.683592 3.500898 2.323520 12 C 7.958644 6.463514 6.029435 4.755571 3.693212 13 C 8.883559 7.428289 7.137763 5.938979 4.797515 14 C 10.250440 8.780356 8.418502 7.162343 6.081189 15 C 10.752526 9.250988 8.728958 7.393851 6.446036 16 C 9.997547 8.490572 7.842520 6.474300 5.664442 17 C 8.619041 7.112240 6.476544 5.116415 4.286887 18 H 8.134590 6.647132 5.886629 4.518289 3.893134 19 H 10.602411 9.106668 8.358972 6.982012 6.312679 20 H 11.828527 10.325631 9.781998 8.435978 7.515013 21 O 11.118242 9.691598 9.445052 8.253990 7.117543 22 C 12.503998 11.062734 10.763732 9.531605 8.431961 23 H 12.818363 11.363549 11.071260 9.818658 8.691438 24 H 12.835254 11.376907 10.956503 9.685074 8.695500 25 H 13.054060 11.651102 11.438997 10.259654 9.121793 26 O 8.637804 7.269037 7.191148 6.156584 4.941150 27 H 9.532175 8.189789 8.142231 7.118236 5.907379 28 H 6.292891 4.882202 4.795258 3.825733 2.572799 29 H 4.679226 3.410734 2.151699 1.083203 2.140610 30 H 2.727898 2.150947 1.085235 2.136712 3.397680 31 H 1.091019 2.158685 3.432411 4.585046 4.843812 32 H 1.093437 2.160741 2.819328 4.146370 4.842925 33 H 1.094123 2.161704 2.884447 4.181026 4.838376 6 7 8 9 10 6 C 0.000000 7 C 1.390368 0.000000 8 H 2.139737 1.084931 0.000000 9 H 1.083462 2.145245 2.456135 0.000000 10 N 2.471516 3.729923 4.606684 2.725014 0.000000 11 C 2.918491 4.273973 4.975181 2.749724 1.276626 12 C 4.340613 5.715068 6.379446 4.038723 2.400375 13 C 5.198963 6.545807 7.065836 4.696620 3.648018 14 C 6.554664 7.917759 8.440044 6.038241 4.830166 15 C 7.118418 8.503331 9.124497 6.713106 5.078840 16 C 6.511675 7.876523 8.599541 6.264391 4.261262 17 C 5.173827 6.524760 7.283783 5.011692 2.883673 18 H 4.943588 6.218243 7.061646 4.967857 2.557937 19 H 7.254014 8.588233 9.356961 7.082220 4.926216 20 H 8.192926 9.579385 10.190753 7.768520 6.138899 21 O 7.425824 8.742962 9.153755 6.803957 5.968139 22 C 8.795952 10.129623 10.549119 8.174524 7.217800 23 H 9.044641 10.400930 10.807507 8.384604 7.441957 24 H 9.206458 10.546644 11.052092 8.689753 7.432419 25 H 9.373280 10.664504 11.006229 8.694809 7.983135 26 O 5.034560 6.272499 6.637677 4.410721 4.089610 27 H 5.956291 7.164481 7.465919 5.280723 5.044245 28 H 2.698248 3.968291 4.510465 2.336016 2.072467 29 H 3.380665 3.851254 4.935829 4.278741 2.593075 30 H 3.856712 3.377878 4.280414 4.939626 4.540337 31 H 4.028009 2.640282 2.388457 4.697097 6.234742 32 H 4.482808 3.290205 3.553009 5.386691 6.218172 33 H 4.430637 3.222060 3.436259 5.300209 6.207714 11 12 13 14 15 11 C 0.000000 12 C 1.464960 0.000000 13 C 2.475669 1.397085 0.000000 14 C 3.769906 2.432179 1.406131 0.000000 15 C 4.275525 2.810668 2.419850 1.383850 0.000000 16 C 3.770404 2.422011 2.781262 2.404339 1.400583 17 C 2.507098 1.405589 2.409364 2.780028 2.413094 18 H 2.696811 2.137172 3.379167 3.861463 3.401440 19 H 4.644730 3.403864 3.864013 3.381249 2.148695 20 H 5.356872 3.891985 3.404919 2.147519 1.081360 21 O 4.799785 3.628305 2.327035 1.373303 2.456734 22 C 6.108910 4.826594 3.643074 2.399243 2.862897 23 H 6.399159 5.064305 4.015036 2.718349 2.851128 24 H 6.396075 5.061297 4.012389 2.716615 2.849432 25 H 6.809118 5.633822 4.340525 3.273326 3.924103 26 O 2.813188 2.393508 1.362259 2.389277 3.654707 27 H 3.768631 3.179002 1.895733 2.364380 3.742785 28 H 1.093275 2.180112 2.650068 4.053495 4.849123 29 H 3.745593 4.773240 6.033931 7.135727 7.198505 30 H 5.595945 6.877857 8.025413 9.266236 9.498566 31 H 6.861151 8.317937 9.128508 10.515903 11.119735 32 H 6.971085 8.413200 9.314658 10.682381 11.200316 33 H 7.106264 8.515224 9.532194 10.866133 11.265764 16 17 18 19 20 16 C 0.000000 17 C 1.379004 0.000000 18 H 2.149187 1.081582 0.000000 19 H 1.082760 2.139662 2.485501 0.000000 20 H 2.154186 3.388827 4.292270 2.468873 0.000000 21 O 3.704430 4.147888 5.228152 4.595302 2.749065 22 C 4.261281 5.054836 6.121305 4.920104 2.579532 23 H 4.194017 5.115432 6.141311 4.722956 2.376009 24 H 4.191815 5.112969 6.138891 4.721239 2.375820 25 H 5.314643 6.020546 7.098114 6.003836 3.661016 26 O 4.143417 3.661942 4.525586 5.226137 4.533714 27 H 4.523743 4.305087 5.258637 5.586228 4.448473 28 H 4.601191 3.457048 3.773770 5.557625 5.912966 29 H 6.171837 4.882149 4.164717 6.556763 8.193754 30 H 8.545099 7.207699 6.535584 8.979834 10.530110 31 H 10.460662 9.093377 8.698550 11.129029 12.198541 32 H 10.458438 9.085481 8.608634 11.066131 12.274587 33 H 10.414787 9.042037 8.455544 10.936235 12.329368 21 22 23 24 25 21 O 0.000000 22 C 1.422023 0.000000 23 H 2.081694 1.093497 0.000000 24 H 2.081669 1.093482 1.787613 0.000000 25 H 2.015059 1.087656 1.781362 1.781375 0.000000 26 O 2.625869 4.046601 4.570619 4.568315 4.438520 27 H 2.065873 3.422926 4.039176 4.036782 3.639586 28 H 4.826509 6.220045 6.604253 6.603777 6.770202 29 H 8.304117 9.503139 9.788754 9.542102 10.296283 30 H 10.325552 11.617634 11.940048 11.742394 12.318059 31 H 11.290903 12.694356 13.005278 13.103591 13.176411 32 H 11.529139 12.916524 13.305395 13.186139 13.449988 33 H 11.805657 13.167616 13.417885 13.491451 13.769320 26 27 28 29 30 26 O 0.000000 27 H 0.967926 0.000000 28 H 2.415766 3.368922 0.000000 29 H 6.439453 7.384745 4.283219 0.000000 30 H 8.133874 9.081958 5.770149 2.469944 0.000000 31 H 8.748759 9.599063 6.501261 5.544396 3.782816 32 H 9.038580 9.919121 6.726945 4.892940 2.728612 33 H 9.395102 10.311869 7.012398 4.945924 2.852320 31 32 33 31 H 0.000000 32 H 1.765307 0.000000 33 H 1.764100 1.759980 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.538677 -0.731050 -0.060564 2 6 0 5.082439 -0.341639 -0.022990 3 6 0 4.640909 0.842778 -0.622192 4 6 0 3.309493 1.223001 -0.572113 5 6 0 2.357074 0.409469 0.053786 6 6 0 2.792784 -0.769717 0.668415 7 6 0 4.134702 -1.131255 0.627551 8 1 0 4.450858 -2.044172 1.121213 9 1 0 2.085360 -1.388713 1.207196 10 7 0 1.024177 0.851915 0.076189 11 6 0 0.069558 0.011313 -0.032744 12 6 0 -1.336124 0.416143 0.046496 13 6 0 -2.342704 -0.540244 -0.108322 14 6 0 -3.696160 -0.166327 -0.033834 15 6 0 -4.044347 1.153671 0.192912 16 6 0 -3.036777 2.113996 0.348512 17 6 0 -1.708085 1.751777 0.277600 18 1 0 -0.920048 2.482982 0.396580 19 1 0 -3.311969 3.145966 0.526488 20 1 0 -5.083184 1.448204 0.251282 21 8 0 -4.568160 -1.213391 -0.204808 22 6 0 -5.963198 -0.942964 -0.151060 23 1 0 -6.247617 -0.541694 0.825579 24 1 0 -6.257282 -0.241447 -0.936612 25 1 0 -6.460816 -1.896822 -0.310829 26 8 0 -2.022647 -1.845277 -0.332377 27 1 0 -2.849906 -2.341464 -0.411892 28 1 0 0.255652 -1.052061 -0.205532 29 1 0 2.979945 2.149654 -1.026031 30 1 0 5.356160 1.483430 -1.127877 31 1 0 6.696491 -1.718525 0.375682 32 1 0 6.918065 -0.753534 -1.085826 33 1 0 7.156055 -0.019594 0.496016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4480611 0.1477708 0.1365191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7246163725 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000010 0.000001 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 0.006769 -0.000500 0.000393 Ang= 0.78 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) = -786.046718311 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0041 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 -0.000000188 0.000017650 0.000016642 2 6 -0.000118799 0.000107355 -0.000056830 3 6 0.000040987 -0.000046217 0.000115427 4 6 0.000079761 -0.000065768 -0.000069762 5 6 -0.000085755 0.000056811 0.000035192 6 6 0.000015799 -0.000032183 0.000080797 7 6 0.000094545 -0.000063574 -0.000079342 8 1 -0.000006593 0.000019348 -0.000014674 9 1 0.000005019 0.000006034 -0.000007810 10 7 -0.000010094 -0.000011713 -0.000040792 11 6 -0.000010743 0.000002161 0.000030067 12 6 0.000013526 -0.000002354 -0.000049084 13 6 -0.000012232 0.000011654 0.000008747 14 6 -0.000007491 0.000019641 -0.000011474 15 6 -0.000007732 -0.000008491 0.000010652 16 6 0.000000375 -0.000001971 -0.000008758 17 6 0.000013780 -0.000008354 0.000027629 18 1 -0.000000892 -0.000001103 -0.000002884 19 1 0.000002198 -0.000001164 -0.000000099 20 1 0.000003031 0.000002908 0.000000647 21 8 0.000002740 -0.000012975 0.000006229 22 6 -0.000000272 0.000003762 -0.000006959 23 1 0.000001538 -0.000003432 0.000001772 24 1 0.000002900 0.000001466 0.000001811 25 1 -0.000002844 0.000000450 0.000002259 26 8 0.000004207 -0.000001719 -0.000004128 27 1 -0.000001164 -0.000002555 0.000003191 28 1 0.000015879 0.000004075 -0.000001730 29 1 0.000001634 0.000007349 0.000011624 30 1 -0.000007456 0.000016886 0.000005808 31 1 -0.000016690 0.000015589 -0.000041414 32 1 -0.000016011 -0.000021988 0.000016985 33 1 0.000007037 -0.000007577 0.000020260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118799 RMS 0.000034032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109369 RMS 0.000018060 Search for a local minimum. Step number 49 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 34 35 37 38 39 41 43 47 48 49 ITU= 0 0 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 0 ITU= 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00281 0.00382 0.00665 0.00845 Eigenvalues --- 0.01244 0.02078 0.02223 0.02586 0.02642 Eigenvalues --- 0.02689 0.02763 0.02775 0.02799 0.02831 Eigenvalues --- 0.02841 0.02848 0.02852 0.02865 0.02873 Eigenvalues --- 0.02877 0.02888 0.02907 0.03044 0.03384 Eigenvalues --- 0.04611 0.06246 0.06861 0.10231 0.10649 Eigenvalues --- 0.14437 0.15309 0.15656 0.15775 0.15975 Eigenvalues --- 0.15996 0.16008 0.16011 0.16049 0.16088 Eigenvalues --- 0.16136 0.16269 0.16402 0.16514 0.16843 Eigenvalues --- 0.17848 0.20344 0.21885 0.22078 0.22283 Eigenvalues --- 0.22833 0.23300 0.24221 0.24677 0.24997 Eigenvalues --- 0.25175 0.25555 0.26785 0.31103 0.31358 Eigenvalues --- 0.31921 0.32019 0.32085 0.32199 0.32628 Eigenvalues --- 0.32751 0.32988 0.33128 0.33204 0.33233 Eigenvalues --- 0.33255 0.33298 0.33835 0.34494 0.35790 Eigenvalues --- 0.39133 0.41304 0.44402 0.49335 0.49609 Eigenvalues --- 0.50200 0.50705 0.51559 0.52573 0.53421 Eigenvalues --- 0.53856 0.54633 0.55414 0.56436 0.57057 Eigenvalues --- 0.57254 0.58384 0.80921 RFO step: Lambda=-1.50215062D-06 EMin= 1.07974432D-05 Quartic linear search produced a step of -0.00161. Iteration 1 RMS(Cart)= 0.02791223 RMS(Int)= 0.00131530 Iteration 2 RMS(Cart)= 0.00136537 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84947 -0.00002 -0.00000 0.00019 0.00019 2.84966 R2 2.06173 0.00004 -0.00000 0.00010 0.00010 2.06183 R3 2.06630 -0.00002 0.00000 -0.00088 -0.00088 2.06541 R4 2.06759 0.00000 0.00000 0.00081 0.00081 2.06841 R5 2.64348 0.00011 0.00000 0.00038 0.00038 2.64386 R6 2.63541 -0.00011 -0.00000 0.00010 0.00010 2.63551 R7 2.61831 -0.00005 -0.00000 0.00018 0.00018 2.61849 R8 2.05080 -0.00002 -0.00000 -0.00006 -0.00006 2.05073 R9 2.64608 0.00007 0.00000 -0.00006 -0.00006 2.64602 R10 2.04696 0.00001 0.00000 0.00003 0.00003 2.04698 R11 2.64433 -0.00003 -0.00000 -0.00013 -0.00013 2.64420 R12 2.65429 -0.00003 -0.00000 0.00058 0.00058 2.65487 R13 2.62742 0.00006 0.00000 0.00040 0.00040 2.62781 R14 2.04745 -0.00000 0.00000 -0.00008 -0.00008 2.04737 R15 2.05022 0.00002 0.00000 0.00005 0.00005 2.05028 R16 2.41247 0.00000 0.00000 -0.00011 -0.00011 2.41236 R17 2.76837 -0.00002 0.00000 -0.00050 -0.00050 2.76788 R18 2.06599 0.00000 -0.00000 0.00012 0.00012 2.06611 R19 2.64011 0.00002 0.00000 -0.00006 -0.00006 2.64005 R20 2.65618 0.00002 -0.00000 0.00031 0.00031 2.65649 R21 2.65720 0.00000 -0.00000 0.00018 0.00018 2.65739 R22 2.57430 -0.00000 -0.00000 0.00013 0.00013 2.57442 R23 2.61510 0.00001 -0.00000 0.00008 0.00008 2.61518 R24 2.59517 -0.00001 0.00000 -0.00043 -0.00043 2.59474 R25 2.64672 0.00001 -0.00000 0.00017 0.00017 2.64689 R26 2.04347 -0.00000 -0.00000 -0.00002 -0.00002 2.04345 R27 2.60594 -0.00000 0.00000 -0.00014 -0.00014 2.60580 R28 2.04612 0.00000 -0.00000 -0.00002 -0.00002 2.04610 R29 2.04389 0.00000 -0.00000 -0.00002 -0.00002 2.04388 R30 2.68723 -0.00000 0.00000 -0.00041 -0.00041 2.68683 R31 2.06641 0.00000 -0.00000 0.00007 0.00007 2.06648 R32 2.06638 0.00000 -0.00000 0.00011 0.00011 2.06649 R33 2.05537 0.00000 0.00000 -0.00000 -0.00000 2.05537 R34 1.82912 0.00000 0.00000 -0.00007 -0.00007 1.82905 A1 1.94279 0.00004 0.00000 0.00025 0.00025 1.94304 A2 1.94310 -0.00002 -0.00000 0.00068 0.00068 1.94378 A3 1.94372 -0.00003 0.00000 -0.00119 -0.00119 1.94253 A4 1.88191 0.00000 0.00000 0.00191 0.00191 1.88382 A5 1.87918 0.00000 0.00000 -0.00147 -0.00147 1.87771 A6 1.86980 0.00000 -0.00000 -0.00018 -0.00018 1.86963 A7 2.10925 -0.00002 -0.00000 -0.00020 -0.00021 2.10904 A8 2.11965 0.00002 0.00000 0.00006 0.00005 2.11970 A9 2.05410 0.00001 0.00000 0.00000 -0.00000 2.05410 A10 2.11785 0.00001 -0.00000 0.00011 0.00012 2.11796 A11 2.08450 -0.00000 -0.00000 0.00028 0.00028 2.08477 A12 2.08078 -0.00001 0.00000 -0.00038 -0.00038 2.08040 A13 2.10636 -0.00002 0.00000 -0.00026 -0.00026 2.10610 A14 2.10826 0.00002 0.00000 -0.00019 -0.00019 2.10807 A15 2.06849 0.00000 -0.00000 0.00044 0.00044 2.06893 A16 2.06478 -0.00001 -0.00000 0.00035 0.00035 2.06513 A17 2.05961 -0.00000 -0.00000 0.00016 0.00016 2.05977 A18 2.15786 0.00001 0.00000 -0.00044 -0.00044 2.15742 A19 2.10219 0.00002 0.00000 -0.00002 -0.00002 2.10217 A20 2.09042 -0.00000 0.00000 0.00025 0.00025 2.09067 A21 2.09005 -0.00002 -0.00000 -0.00017 -0.00017 2.08988 A22 2.12043 -0.00001 -0.00000 -0.00014 -0.00014 2.12029 A23 2.08363 0.00001 0.00000 -0.00011 -0.00011 2.08352 A24 2.07908 0.00000 0.00000 0.00026 0.00026 2.07934 A25 2.09535 -0.00000 0.00000 0.00012 0.00012 2.09547 A26 2.13050 0.00000 -0.00000 0.00011 0.00011 2.13061 A27 2.12545 -0.00001 -0.00000 0.00005 0.00005 2.12550 A28 2.02713 0.00000 0.00000 -0.00017 -0.00017 2.02696 A29 2.08997 0.00000 -0.00000 0.00016 0.00016 2.09013 A30 2.12399 0.00000 -0.00000 0.00007 0.00007 2.12406 A31 2.06923 -0.00001 0.00000 -0.00023 -0.00023 2.06900 A32 2.10086 0.00000 -0.00000 0.00027 0.00027 2.10113 A33 2.09989 -0.00000 0.00000 -0.00009 -0.00009 2.09980 A34 2.08243 0.00000 0.00000 -0.00017 -0.00017 2.08226 A35 2.09961 -0.00000 0.00000 -0.00018 -0.00018 2.09943 A36 1.98432 0.00001 -0.00000 0.00023 0.00023 1.98455 A37 2.19926 -0.00001 -0.00000 -0.00005 -0.00005 2.19920 A38 2.08429 -0.00000 -0.00000 0.00001 0.00001 2.08430 A39 2.10640 -0.00000 0.00000 -0.00006 -0.00006 2.10634 A40 2.09249 0.00000 -0.00000 0.00005 0.00005 2.09254 A41 2.10288 0.00000 -0.00000 0.00005 0.00005 2.10293 A42 2.08165 -0.00000 0.00000 -0.00008 -0.00008 2.08157 A43 2.09865 -0.00000 -0.00000 0.00002 0.00002 2.09868 A44 2.10950 0.00000 -0.00000 0.00008 0.00008 2.10958 A45 2.05746 -0.00000 0.00000 -0.00009 -0.00009 2.05737 A46 2.11622 0.00000 -0.00000 0.00001 0.00001 2.11623 A47 2.06373 0.00000 -0.00000 0.00028 0.00028 2.06401 A48 1.93768 -0.00000 -0.00000 0.00033 0.00033 1.93801 A49 1.93766 -0.00000 -0.00000 -0.00010 -0.00010 1.93756 A50 1.85095 0.00000 -0.00000 0.00035 0.00035 1.85129 A51 1.91373 -0.00000 0.00000 -0.00040 -0.00040 1.91333 A52 1.91136 -0.00000 0.00000 -0.00037 -0.00037 1.91098 A53 1.91140 -0.00000 -0.00000 0.00021 0.00021 1.91161 A54 1.87948 -0.00001 -0.00000 0.00005 0.00005 1.87953 D1 -3.05632 -0.00001 -0.00000 0.09482 0.09482 -2.96149 D2 0.10606 -0.00000 -0.00000 0.10252 0.10252 0.20858 D3 -0.95599 0.00002 -0.00000 0.09789 0.09789 -0.85810 D4 2.20638 0.00002 -0.00000 0.10559 0.10559 2.31197 D5 1.12960 -0.00002 -0.00000 0.09733 0.09733 1.22693 D6 -1.99121 -0.00001 -0.00000 0.10503 0.10503 -1.88618 D7 -3.12016 0.00001 -0.00000 0.00938 0.00938 -3.11078 D8 0.00986 0.00001 -0.00000 0.01049 0.01049 0.02036 D9 0.00141 0.00000 -0.00000 0.00196 0.00196 0.00337 D10 3.13143 0.00001 -0.00000 0.00308 0.00308 3.13451 D11 3.13598 -0.00001 0.00000 -0.00962 -0.00962 3.12636 D12 0.00411 -0.00001 0.00000 -0.01091 -0.01091 -0.00680 D13 0.01454 -0.00000 0.00000 -0.00215 -0.00215 0.01239 D14 -3.11733 -0.00001 0.00000 -0.00344 -0.00344 -3.12077 D15 -0.02938 -0.00000 -0.00000 -0.00030 -0.00030 -0.02968 D16 3.12502 0.00000 0.00000 0.00095 0.00095 3.12596 D17 3.12376 -0.00000 -0.00000 -0.00141 -0.00141 3.12235 D18 -0.00503 0.00000 0.00000 -0.00017 -0.00017 -0.00520 D19 0.04056 -0.00000 0.00000 -0.00121 -0.00121 0.03935 D20 3.13750 0.00000 0.00000 0.00059 0.00059 3.13808 D21 -3.11356 -0.00001 -0.00000 -0.00243 -0.00243 -3.11598 D22 -0.01661 -0.00000 -0.00000 -0.00064 -0.00064 -0.01725 D23 -0.02476 0.00000 -0.00000 0.00102 0.00102 -0.02374 D24 3.08206 0.00001 -0.00000 0.00289 0.00289 3.08495 D25 -3.11900 -0.00000 -0.00000 -0.00090 -0.00090 -3.11991 D26 -0.01218 0.00000 -0.00000 0.00097 0.00097 -0.01121 D27 2.51242 -0.00000 0.00000 -0.00034 -0.00034 2.51208 D28 -0.67639 0.00000 0.00000 0.00158 0.00158 -0.67481 D29 -0.00267 0.00000 0.00000 0.00068 0.00068 -0.00199 D30 3.12922 0.00000 -0.00000 0.00196 0.00196 3.13118 D31 -3.10950 -0.00000 0.00000 -0.00120 -0.00120 -3.11070 D32 0.02239 -0.00000 0.00000 0.00008 0.00008 0.02248 D33 3.09170 0.00001 -0.00000 0.00080 0.00080 3.09250 D34 -0.06584 0.00001 -0.00000 0.00032 0.00032 -0.06552 D35 3.11733 0.00001 -0.00000 0.00488 0.00488 3.12221 D36 -0.02557 0.00002 -0.00000 0.00505 0.00505 -0.02052 D37 -0.00916 0.00002 -0.00000 0.00533 0.00533 -0.00383 D38 3.13112 0.00002 -0.00000 0.00551 0.00551 3.13663 D39 3.14087 -0.00000 -0.00000 0.00003 0.00003 3.14090 D40 -0.00011 -0.00000 -0.00000 0.00025 0.00025 0.00014 D41 0.00055 -0.00000 -0.00000 -0.00014 -0.00014 0.00041 D42 -3.14043 -0.00000 -0.00000 0.00008 0.00008 -3.14035 D43 3.14118 -0.00000 0.00000 -0.00017 -0.00017 3.14102 D44 0.00050 -0.00000 0.00000 -0.00003 -0.00003 0.00047 D45 -0.00171 0.00000 -0.00000 0.00001 0.00001 -0.00170 D46 3.14080 0.00000 -0.00000 0.00014 0.00014 3.14094 D47 0.00067 0.00000 0.00000 0.00020 0.00020 0.00088 D48 -3.14131 0.00000 0.00000 0.00015 0.00015 -3.14116 D49 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D50 -0.00033 0.00000 0.00000 -0.00007 -0.00007 -0.00039 D51 -3.13999 -0.00000 -0.00000 -0.00007 -0.00007 -3.14006 D52 0.00221 -0.00000 -0.00000 0.00014 0.00014 0.00235 D53 -0.00076 -0.00000 -0.00000 -0.00012 -0.00012 -0.00089 D54 3.14151 -0.00000 -0.00000 -0.00004 -0.00004 3.14147 D55 3.14127 -0.00000 0.00000 -0.00006 -0.00006 3.14121 D56 0.00036 -0.00000 -0.00000 0.00002 0.00002 0.00037 D57 -3.13885 0.00001 0.00000 -0.00057 -0.00057 -3.13942 D58 0.00232 0.00001 0.00000 -0.00063 -0.00063 0.00170 D59 -0.00039 -0.00000 -0.00000 -0.00001 -0.00001 -0.00040 D60 -3.14088 -0.00000 0.00000 -0.00013 -0.00013 -3.14101 D61 3.14053 0.00000 0.00000 -0.00009 -0.00009 3.14044 D62 0.00004 0.00000 0.00000 -0.00021 -0.00021 -0.00017 D63 0.00164 0.00000 0.00000 0.00007 0.00007 0.00171 D64 -3.14090 0.00000 0.00000 -0.00007 -0.00007 -3.14096 D65 -3.14106 0.00000 0.00000 0.00019 0.00019 -3.14088 D66 -0.00042 0.00000 0.00000 0.00005 0.00005 -0.00037 D67 -1.06895 0.00001 0.00000 0.00206 0.00206 -1.06689 D68 1.06466 0.00000 0.00000 0.00172 0.00172 1.06637 D69 3.13946 0.00000 0.00000 0.00212 0.00212 3.14159 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.203028 0.001800 NO RMS Displacement 0.027931 0.001200 NO Predicted change in Energy=-7.990766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784737 -0.279559 -0.316773 2 6 0 0.398494 -0.147623 1.134916 3 6 0 1.148132 -0.774208 2.136333 4 6 0 0.782220 -0.689965 3.470132 5 6 0 -0.335485 0.058847 3.858221 6 6 0 -1.098247 0.678070 2.861899 7 6 0 -0.731414 0.570920 1.524865 8 1 0 -1.343666 1.051414 0.768949 9 1 0 -1.997544 1.219147 3.130791 10 7 0 -0.658414 0.102549 5.224803 11 6 0 -1.126746 1.173840 5.737274 12 6 0 -1.534665 1.250406 7.141938 13 6 0 -2.019390 2.454538 7.658534 14 6 0 -2.415502 2.542712 9.004937 15 6 0 -2.327877 1.436717 9.832133 16 6 0 -1.842207 0.228449 9.316289 17 6 0 -1.454069 0.136966 7.996277 18 1 0 -1.077856 -0.789910 7.584979 19 1 0 -1.775236 -0.635425 9.965582 20 1 0 -2.630580 1.497360 10.868477 21 8 0 -2.869520 3.787108 9.366444 22 6 0 -3.293028 3.985301 10.709164 23 1 0 -4.135090 3.332612 10.955633 24 1 0 -2.472486 3.806558 11.409590 25 1 0 -3.607718 5.024330 10.775376 26 8 0 -2.114080 3.555772 6.862136 27 1 0 -2.466344 4.278761 7.400664 28 1 0 -1.232109 2.092815 5.154378 29 1 0 1.361230 -1.190694 4.236537 30 1 0 2.029155 -1.346399 1.864195 31 1 0 0.214172 0.407761 -0.943262 32 1 0 1.846701 -0.069249 -0.467052 33 1 0 0.601572 -1.293415 -0.686357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507976 0.000000 3 C 2.528728 1.399072 0.000000 4 C 3.809080 2.427883 1.385644 0.000000 5 C 4.335895 2.828028 2.420743 1.400213 0.000000 6 C 3.816626 2.429912 2.771602 2.403669 1.399250 7 C 2.532520 1.394653 2.390806 2.768571 2.421472 8 H 2.735028 2.146333 3.378120 3.853335 3.397826 9 H 4.676847 3.404787 3.854567 3.389240 2.153576 10 N 5.739143 4.231645 3.683878 2.404657 1.404899 11 C 6.512881 5.025368 4.683667 3.501122 2.323822 12 C 7.959446 6.463428 6.029307 4.755539 3.693324 13 C 8.885040 7.427988 7.138116 5.939666 4.797630 14 C 10.251878 8.780302 8.418976 7.163078 6.081508 15 C 10.753337 9.251206 8.729041 7.393953 6.446377 16 C 9.997739 8.490997 7.842143 6.473689 5.664758 17 C 8.619312 7.112752 6.476158 5.115739 4.287288 18 H 8.134334 6.647965 5.885831 4.516838 3.893613 19 H 10.602214 9.107344 8.358378 6.981005 6.313063 20 H 11.829270 10.325864 9.782076 8.436059 7.515349 21 O 11.120074 9.691237 9.445720 8.255051 7.117709 22 C 12.505538 11.062306 10.764305 9.532541 8.432054 23 H 12.818721 11.362742 11.070612 9.818034 8.690673 24 H 12.837968 11.377477 10.958356 9.687457 8.696855 25 H 13.056058 11.650635 11.440027 10.261155 9.121983 26 O 8.640002 7.268371 7.191938 6.157965 4.941194 27 H 9.534497 8.189002 8.143101 7.119725 5.907380 28 H 6.295182 4.882059 4.795201 3.825973 2.573127 29 H 4.679224 3.410998 2.151680 1.083216 2.140868 30 H 2.728250 2.151271 1.085202 2.136536 3.397407 31 H 1.091074 2.158994 3.428300 4.583201 4.845421 32 H 1.092969 2.160960 2.786141 4.125510 4.846270 33 H 1.094554 2.161277 2.921624 4.203950 4.833206 6 7 8 9 10 6 C 0.000000 7 C 1.390578 0.000000 8 H 2.140107 1.084960 0.000000 9 H 1.083421 2.145293 2.456418 0.000000 10 N 2.471435 3.730180 4.607012 2.724875 0.000000 11 C 2.917942 4.273663 4.974566 2.748472 1.276568 12 C 4.340134 5.714754 6.378955 4.037887 2.400166 13 C 5.197312 6.544371 7.063409 4.693306 3.647897 14 C 6.553545 7.916791 8.438264 6.035901 4.830234 15 C 7.118406 8.503470 9.124607 6.713006 5.078838 16 C 6.512664 7.877654 8.601328 6.266259 4.261159 17 C 5.175059 6.526079 7.285786 5.013924 2.883629 18 H 4.945994 6.220680 7.065366 4.972115 2.557898 19 H 7.255750 8.590142 9.360008 7.085424 4.926143 20 H 8.192958 9.579572 10.190951 7.768521 6.138891 21 O 7.423787 8.741036 9.150365 6.799862 5.968094 22 C 8.793998 10.127745 10.545880 8.170779 7.217698 23 H 9.043093 10.399584 10.805760 8.382362 7.440631 24 H 9.205378 10.545542 11.049357 8.686701 7.433850 25 H 9.370728 10.661985 11.001754 8.689750 7.983181 26 O 5.031399 6.269575 6.632668 4.404127 4.089568 27 H 5.952902 7.161220 7.460283 5.273786 5.044176 28 H 2.697198 3.967394 4.508764 2.333257 2.072497 29 H 3.380967 3.851702 4.936363 4.279179 2.593861 30 H 3.856752 3.378165 4.280770 4.939696 4.540503 31 H 4.034199 2.648095 2.402668 4.706160 6.236954 32 H 4.507008 3.320275 3.600281 5.420577 6.221120 33 H 4.400712 3.184667 3.376402 5.257280 6.203072 11 12 13 14 15 11 C 0.000000 12 C 1.464698 0.000000 13 C 2.475528 1.397056 0.000000 14 C 3.769923 2.432425 1.406229 0.000000 15 C 4.275475 2.810880 2.419847 1.383892 0.000000 16 C 3.770278 2.422144 2.781190 2.404458 1.400672 17 C 2.507058 1.405752 2.409316 2.780173 2.413144 18 H 2.696797 2.137253 3.379104 3.861599 3.401489 19 H 4.644628 3.403998 3.863931 3.381322 2.148720 20 H 5.356810 3.892185 3.404919 2.147510 1.081348 21 O 4.799718 3.628377 2.327105 1.373077 2.456538 22 C 6.108746 4.826655 3.643039 2.399064 2.862862 23 H 6.398570 5.063799 4.014731 2.717746 2.850033 24 H 6.396669 5.062240 4.012938 2.717151 2.850513 25 H 6.809109 5.633997 4.340659 3.273265 3.924113 26 O 2.813137 2.393475 1.362326 2.389297 3.654721 27 H 3.768543 3.178977 1.895798 2.364348 3.742783 28 H 1.093337 2.179814 2.649803 4.053348 4.848976 29 H 3.746099 4.773524 6.035427 7.137203 7.198854 30 H 5.595718 6.877411 8.025722 9.266625 9.498289 31 H 6.856713 8.314983 9.119704 10.509037 11.118899 32 H 6.991447 8.430413 9.345658 10.710149 11.214645 33 H 7.094891 8.503925 9.515977 10.850797 11.254952 16 17 18 19 20 16 C 0.000000 17 C 1.378932 0.000000 18 H 2.149122 1.081574 0.000000 19 H 1.082749 2.139603 2.485454 0.000000 20 H 2.154287 3.388862 4.292309 2.468928 0.000000 21 O 3.704314 4.147818 5.228075 4.595130 2.748843 22 C 4.261329 5.054821 6.121288 4.920134 2.579548 23 H 4.192921 5.114472 6.140292 4.721698 2.374720 24 H 4.193093 5.114077 6.140046 4.722556 2.377013 25 H 5.314738 6.020625 7.098185 6.003881 3.661009 26 O 4.143412 3.661984 4.525618 5.226120 4.533718 27 H 4.523736 4.305104 5.258640 5.586203 4.448470 28 H 4.601042 3.457022 3.773820 5.557515 5.912801 29 H 6.170888 4.881007 4.161950 6.554976 8.194072 30 H 8.544080 7.206639 6.533801 8.978382 10.529823 31 H 10.465144 9.097896 8.708309 11.137723 12.198238 32 H 10.459944 9.086558 8.596952 11.057977 12.287983 33 H 10.408701 9.036580 8.455116 10.933709 12.318662 21 22 23 24 25 21 O 0.000000 22 C 1.421808 0.000000 23 H 2.081768 1.093535 0.000000 24 H 2.081456 1.093542 1.787443 0.000000 25 H 2.015129 1.087656 1.781158 1.781557 0.000000 26 O 2.625978 4.046485 4.570668 4.568444 4.438588 27 H 2.066050 3.422820 4.039520 4.036645 3.639683 28 H 4.826307 6.219690 6.604465 6.603267 6.770002 29 H 8.306245 9.505154 9.788569 9.545816 10.299194 30 H 10.326357 11.618353 11.939234 11.744458 12.319483 31 H 11.279148 12.683780 13.002098 13.090566 13.162296 32 H 11.567708 12.952374 13.335375 13.218619 13.493978 33 H 11.786391 13.148790 13.392985 13.482266 13.747849 26 27 28 29 30 26 O 0.000000 27 H 0.967891 0.000000 28 H 2.415483 3.368604 0.000000 29 H 6.442088 7.387622 4.283605 0.000000 30 H 8.134930 9.083194 5.769691 2.469488 0.000000 31 H 8.732410 9.580757 6.489403 5.540859 3.775322 32 H 9.085459 9.970381 6.764175 4.859739 2.664416 33 H 9.373854 10.288885 6.995936 4.982220 2.923374 31 32 33 31 H 0.000000 32 H 1.766201 0.000000 33 H 1.763542 1.759836 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.540153 -0.727467 -0.054881 2 6 0 5.082184 -0.343455 -0.025645 3 6 0 4.641260 0.844122 -0.619488 4 6 0 3.310034 1.225108 -0.567593 5 6 0 2.357288 0.409053 0.054440 6 6 0 2.791769 -0.774102 0.662116 7 6 0 4.133576 -1.136642 0.619377 8 1 0 4.448781 -2.053678 1.106027 9 1 0 2.083549 -1.396683 1.195613 10 7 0 1.024142 0.851635 0.078623 11 6 0 0.069399 0.011829 -0.034587 12 6 0 -1.336017 0.416520 0.045225 13 6 0 -2.342744 -0.539837 -0.108562 14 6 0 -3.696322 -0.166101 -0.033556 15 6 0 -4.044403 1.154085 0.192505 16 6 0 -3.036698 2.114576 0.347008 17 6 0 -1.708090 1.752398 0.275724 18 1 0 -0.920033 2.483717 0.393795 19 1 0 -3.311886 3.146650 0.524320 20 1 0 -5.083217 1.448585 0.251245 21 8 0 -4.568322 -1.213066 -0.203325 22 6 0 -5.963177 -0.943090 -0.148290 23 1 0 -6.246767 -0.539655 0.827741 24 1 0 -6.258459 -0.243175 -0.934903 25 1 0 -6.460980 -1.897343 -0.305096 26 8 0 -2.022780 -1.845084 -0.331911 27 1 0 -2.850024 -2.341341 -0.410719 28 1 0 0.255251 -1.050862 -0.212159 29 1 0 2.981173 2.153675 -1.018118 30 1 0 5.356438 1.486273 -1.123300 31 1 0 6.687234 -1.753331 0.286312 32 1 0 6.953406 -0.645679 -1.063402 33 1 0 7.136082 -0.075376 0.591412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484863 0.1477814 0.1364970 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7159468970 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.50D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001147 0.000035 0.000010 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046718064 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0041 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 -0.000059078 -0.000005782 0.000085076 2 6 0.000091329 -0.000223591 0.000097680 3 6 -0.000059208 0.000085126 0.000017074 4 6 -0.000009646 0.000008562 -0.000078276 5 6 -0.000067563 0.000057310 0.000317034 6 6 0.000108599 0.000008635 -0.000330464 7 6 0.000067729 -0.000016299 0.000110554 8 1 -0.000058447 -0.000014697 0.000001997 9 1 -0.000021238 -0.000003941 0.000010441 10 7 0.000102274 -0.000118116 -0.000203946 11 6 0.000033332 0.000109226 -0.000105786 12 6 -0.000051828 -0.000096868 0.000205840 13 6 -0.000026785 0.000115704 0.000011144 14 6 0.000072706 -0.000190303 -0.000031552 15 6 -0.000000397 -0.000013793 -0.000044473 16 6 -0.000028507 0.000057615 0.000040150 17 6 0.000016652 0.000045117 -0.000069301 18 1 -0.000002970 -0.000007520 -0.000004040 19 1 0.000003004 -0.000009648 0.000001698 20 1 0.000008577 -0.000002959 0.000010615 21 8 -0.000044210 0.000119113 -0.000107852 22 6 -0.000021319 -0.000049253 0.000163346 23 1 0.000007178 -0.000006341 -0.000040360 24 1 -0.000015557 0.000031405 -0.000008447 25 1 0.000036480 0.000012429 -0.000016689 26 8 0.000013269 -0.000042320 -0.000011434 27 1 -0.000009515 0.000017766 0.000022030 28 1 0.000001561 -0.000034668 0.000006747 29 1 -0.000030796 0.000019369 0.000026994 30 1 -0.000037218 -0.000000114 -0.000052999 31 1 0.000005806 0.000041775 -0.000070460 32 1 -0.000001261 0.000048366 0.000008573 33 1 -0.000022950 0.000058695 0.000039088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330464 RMS 0.000081077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215442 RMS 0.000044377 Search for a local minimum. Step number 50 out of a maximum of 167 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 34 35 36 37 39 41 46 47 48 40 49 50 DE= 2.47D-07 DEPred=-7.99D-07 R=-3.09D-01 Trust test=-3.09D-01 RLast= 2.48D-01 DXMaxT set to 1.39D-01 ITU= -1 0 0 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 0 ITU= 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00297 0.00431 0.00756 0.01213 Eigenvalues --- 0.01275 0.02075 0.02243 0.02580 0.02643 Eigenvalues --- 0.02688 0.02758 0.02774 0.02805 0.02833 Eigenvalues --- 0.02841 0.02848 0.02852 0.02865 0.02877 Eigenvalues --- 0.02888 0.02889 0.02906 0.03068 0.03404 Eigenvalues --- 0.04624 0.06607 0.06849 0.10256 0.10655 Eigenvalues --- 0.14961 0.15088 0.15715 0.15769 0.15982 Eigenvalues --- 0.15995 0.16007 0.16012 0.16069 0.16079 Eigenvalues --- 0.16137 0.16178 0.16290 0.16689 0.16841 Eigenvalues --- 0.19777 0.20101 0.21794 0.22074 0.22321 Eigenvalues --- 0.22779 0.23304 0.24228 0.24670 0.24995 Eigenvalues --- 0.25216 0.25612 0.26775 0.31285 0.31372 Eigenvalues --- 0.31909 0.32030 0.32072 0.32103 0.32425 Eigenvalues --- 0.32681 0.32817 0.33013 0.33207 0.33233 Eigenvalues --- 0.33253 0.33307 0.33458 0.34146 0.35065 Eigenvalues --- 0.39832 0.41013 0.44257 0.49578 0.50037 Eigenvalues --- 0.50361 0.50942 0.51725 0.52655 0.53413 Eigenvalues --- 0.54145 0.54533 0.55381 0.56506 0.56981 Eigenvalues --- 0.57278 0.58288 0.81030 Eigenvalue 1 is 1.85D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42098 0.42063 0.41222 0.39977 0.39942 D1 D12 D8 D7 D11 1 0.39102 -0.02873 0.02836 0.02592 -0.02582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 RFO step: Lambda=-1.62216536D-06. DidBck=T Rises=T En-DIIS coefs: 0.46701 0.53299 Iteration 1 RMS(Cart)= 0.01365194 RMS(Int)= 0.00031643 Iteration 2 RMS(Cart)= 0.00032828 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84966 -0.00009 -0.00010 -0.00016 -0.00027 2.84940 R2 2.06183 0.00006 -0.00005 0.00019 0.00013 2.06196 R3 2.06541 0.00001 0.00047 -0.00005 0.00042 2.06584 R4 2.06841 -0.00006 -0.00043 -0.00010 -0.00053 2.06788 R5 2.64386 -0.00014 -0.00020 0.00004 -0.00016 2.64370 R6 2.63551 -0.00010 -0.00006 -0.00024 -0.00030 2.63522 R7 2.61849 -0.00003 -0.00010 -0.00012 -0.00022 2.61827 R8 2.05073 -0.00002 0.00003 -0.00006 -0.00003 2.05071 R9 2.64602 -0.00004 0.00003 0.00007 0.00011 2.64613 R10 2.04698 -0.00001 -0.00001 0.00001 -0.00001 2.04697 R11 2.64420 0.00007 0.00007 0.00002 0.00009 2.64429 R12 2.65487 -0.00020 -0.00031 -0.00042 -0.00073 2.65414 R13 2.62781 -0.00022 -0.00021 -0.00010 -0.00031 2.62750 R14 2.04737 0.00002 0.00004 0.00001 0.00005 2.04742 R15 2.05028 0.00002 -0.00003 0.00008 0.00005 2.05032 R16 2.41236 0.00006 0.00006 0.00000 0.00006 2.41243 R17 2.76788 0.00013 0.00026 0.00022 0.00049 2.76837 R18 2.06611 -0.00003 -0.00006 -0.00003 -0.00009 2.06602 R19 2.64005 0.00002 0.00003 -0.00004 -0.00001 2.64004 R20 2.65649 -0.00007 -0.00016 -0.00008 -0.00024 2.65625 R21 2.65739 -0.00006 -0.00010 0.00000 -0.00010 2.65729 R22 2.57442 -0.00003 -0.00007 -0.00004 -0.00011 2.57431 R23 2.61518 -0.00003 -0.00004 -0.00006 -0.00010 2.61508 R24 2.59474 0.00011 0.00023 0.00008 0.00031 2.59505 R25 2.64689 -0.00005 -0.00009 -0.00001 -0.00010 2.64679 R26 2.04345 0.00001 0.00001 0.00001 0.00002 2.04347 R27 2.60580 0.00002 0.00007 0.00000 0.00008 2.60588 R28 2.04610 0.00001 0.00001 0.00001 0.00002 2.04612 R29 2.04388 0.00001 0.00001 0.00000 0.00001 2.04389 R30 2.68683 0.00009 0.00022 0.00010 0.00031 2.68714 R31 2.06648 -0.00001 -0.00004 -0.00001 -0.00005 2.06643 R32 2.06649 -0.00002 -0.00006 -0.00004 -0.00010 2.06640 R33 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05537 R34 1.82905 0.00003 0.00004 0.00001 0.00005 1.82910 A1 1.94304 0.00007 -0.00013 0.00042 0.00029 1.94333 A2 1.94378 -0.00003 -0.00036 -0.00028 -0.00065 1.94313 A3 1.94253 -0.00004 0.00063 -0.00019 0.00045 1.94298 A4 1.88382 -0.00004 -0.00102 -0.00009 -0.00111 1.88271 A5 1.87771 -0.00001 0.00078 0.00000 0.00079 1.87849 A6 1.86963 0.00005 0.00009 0.00014 0.00023 1.86986 A7 2.10904 0.00011 0.00011 0.00019 0.00030 2.10934 A8 2.11970 -0.00014 -0.00003 -0.00021 -0.00023 2.11947 A9 2.05410 0.00003 0.00000 0.00004 0.00004 2.05414 A10 2.11796 -0.00001 -0.00006 0.00001 -0.00005 2.11791 A11 2.08477 -0.00005 -0.00015 -0.00012 -0.00026 2.08451 A12 2.08040 0.00006 0.00020 0.00011 0.00031 2.08071 A13 2.10610 0.00001 0.00014 -0.00000 0.00014 2.10624 A14 2.10807 0.00004 0.00010 0.00011 0.00022 2.10829 A15 2.06893 -0.00005 -0.00024 -0.00011 -0.00034 2.06859 A16 2.06513 -0.00007 -0.00019 -0.00013 -0.00031 2.06482 A17 2.05977 -0.00005 -0.00009 -0.00001 -0.00009 2.05968 A18 2.15742 0.00012 0.00024 0.00013 0.00036 2.15778 A19 2.10217 0.00003 0.00001 0.00011 0.00012 2.10230 A20 2.09067 -0.00002 -0.00013 -0.00007 -0.00021 2.09046 A21 2.08988 -0.00001 0.00009 -0.00005 0.00005 2.08992 A22 2.12029 0.00002 0.00007 -0.00004 0.00004 2.12033 A23 2.08352 0.00003 0.00006 0.00007 0.00012 2.08364 A24 2.07934 -0.00004 -0.00014 -0.00003 -0.00017 2.07917 A25 2.09547 -0.00001 -0.00006 0.00012 0.00005 2.09552 A26 2.13061 -0.00002 -0.00006 -0.00003 -0.00009 2.13052 A27 2.12550 -0.00000 -0.00003 -0.00000 -0.00003 2.12547 A28 2.02696 0.00002 0.00009 0.00004 0.00013 2.02709 A29 2.09013 -0.00003 -0.00008 -0.00003 -0.00012 2.09001 A30 2.12406 -0.00000 -0.00004 -0.00005 -0.00009 2.12397 A31 2.06900 0.00003 0.00012 0.00008 0.00021 2.06920 A32 2.10113 -0.00004 -0.00014 -0.00008 -0.00022 2.10091 A33 2.09980 0.00002 0.00005 0.00004 0.00009 2.09989 A34 2.08226 0.00002 0.00009 0.00003 0.00013 2.08238 A35 2.09943 0.00003 0.00010 0.00004 0.00013 2.09956 A36 1.98455 -0.00005 -0.00012 -0.00008 -0.00020 1.98435 A37 2.19920 0.00001 0.00003 0.00004 0.00007 2.19927 A38 2.08430 -0.00000 -0.00001 -0.00000 -0.00001 2.08429 A39 2.10634 0.00001 0.00003 0.00004 0.00008 2.10642 A40 2.09254 -0.00001 -0.00003 -0.00004 -0.00007 2.09248 A41 2.10293 -0.00001 -0.00003 -0.00001 -0.00004 2.10290 A42 2.08157 0.00001 0.00004 -0.00001 0.00003 2.08161 A43 2.09868 -0.00000 -0.00001 0.00002 0.00000 2.09868 A44 2.10958 -0.00001 -0.00004 -0.00003 -0.00008 2.10950 A45 2.05737 0.00001 0.00005 0.00002 0.00007 2.05744 A46 2.11623 0.00001 -0.00001 0.00002 0.00001 2.11624 A47 2.06401 -0.00004 -0.00015 -0.00006 -0.00021 2.06380 A48 1.93801 -0.00005 -0.00018 -0.00010 -0.00028 1.93774 A49 1.93756 0.00003 0.00005 0.00008 0.00014 1.93769 A50 1.85129 -0.00004 -0.00018 -0.00009 -0.00027 1.85102 A51 1.91333 0.00003 0.00021 0.00007 0.00028 1.91361 A52 1.91098 0.00004 0.00020 0.00009 0.00029 1.91127 A53 1.91161 -0.00002 -0.00011 -0.00006 -0.00017 1.91144 A54 1.87953 -0.00001 -0.00003 -0.00004 -0.00007 1.87946 D1 -2.96149 0.00002 -0.05054 0.00410 -0.04644 -3.00794 D2 0.20858 -0.00000 -0.05464 0.00349 -0.05116 0.15742 D3 -0.85810 0.00000 -0.05217 0.00407 -0.04810 -0.90621 D4 2.31197 -0.00002 -0.05628 0.00346 -0.05282 2.25915 D5 1.22693 0.00002 -0.05187 0.00394 -0.04794 1.17899 D6 -1.88618 -0.00001 -0.05598 0.00332 -0.05266 -1.93884 D7 -3.11078 -0.00003 -0.00500 -0.00067 -0.00567 -3.11645 D8 0.02036 -0.00003 -0.00559 -0.00079 -0.00639 0.01397 D9 0.00337 -0.00001 -0.00105 -0.00008 -0.00113 0.00224 D10 3.13451 -0.00001 -0.00164 -0.00021 -0.00185 3.13266 D11 3.12636 0.00004 0.00513 0.00078 0.00591 3.13227 D12 -0.00680 0.00005 0.00581 0.00084 0.00666 -0.00014 D13 0.01239 0.00001 0.00115 0.00018 0.00133 0.01372 D14 -3.12077 0.00002 0.00183 0.00025 0.00208 -3.11869 D15 -0.02968 -0.00001 0.00016 -0.00006 0.00009 -0.02959 D16 3.12596 -0.00000 -0.00051 -0.00011 -0.00062 3.12534 D17 3.12235 0.00000 0.00075 0.00006 0.00081 3.12316 D18 -0.00520 0.00000 0.00009 0.00001 0.00010 -0.00510 D19 0.03935 0.00001 0.00064 0.00011 0.00076 0.04010 D20 3.13808 -0.00001 -0.00031 -0.00004 -0.00035 3.13773 D21 -3.11598 0.00001 0.00129 0.00016 0.00146 -3.11453 D22 -0.01725 -0.00001 0.00034 0.00001 0.00035 -0.01690 D23 -0.02374 -0.00000 -0.00054 -0.00002 -0.00056 -0.02430 D24 3.08495 -0.00002 -0.00154 -0.00023 -0.00177 3.08318 D25 -3.11991 0.00002 0.00048 0.00015 0.00063 -3.11927 D26 -0.01121 0.00000 -0.00052 -0.00007 -0.00058 -0.01179 D27 2.51208 -0.00001 0.00018 -0.00029 -0.00010 2.51198 D28 -0.67481 -0.00003 -0.00084 -0.00046 -0.00130 -0.67611 D29 -0.00199 -0.00001 -0.00036 -0.00013 -0.00050 -0.00249 D30 3.13118 -0.00002 -0.00105 -0.00020 -0.00124 3.12994 D31 -3.11070 0.00001 0.00064 0.00008 0.00072 -3.10998 D32 0.02248 0.00000 -0.00004 0.00002 -0.00002 0.02245 D33 3.09250 -0.00002 -0.00043 0.00006 -0.00037 3.09213 D34 -0.06552 -0.00001 -0.00017 0.00005 -0.00012 -0.06565 D35 3.12221 -0.00000 -0.00260 0.00173 -0.00087 3.12134 D36 -0.02052 0.00000 -0.00269 0.00187 -0.00082 -0.02134 D37 -0.00383 -0.00001 -0.00284 0.00174 -0.00110 -0.00493 D38 3.13663 -0.00001 -0.00294 0.00188 -0.00105 3.13558 D39 3.14090 0.00000 -0.00001 0.00010 0.00008 3.14098 D40 0.00014 0.00000 -0.00013 0.00015 0.00002 0.00016 D41 0.00041 -0.00000 0.00008 -0.00004 0.00004 0.00044 D42 -3.14035 -0.00000 -0.00004 0.00001 -0.00003 -3.14038 D43 3.14102 -0.00000 0.00009 -0.00010 -0.00002 3.14100 D44 0.00047 -0.00000 0.00002 -0.00011 -0.00010 0.00038 D45 -0.00170 0.00000 -0.00001 0.00004 0.00003 -0.00166 D46 3.14094 -0.00000 -0.00008 0.00003 -0.00005 3.14089 D47 0.00088 0.00000 -0.00011 0.00002 -0.00009 0.00079 D48 -3.14116 -0.00000 -0.00008 0.00000 -0.00008 -3.14124 D49 -3.14154 0.00000 0.00001 -0.00003 -0.00003 -3.14157 D50 -0.00039 -0.00000 0.00004 -0.00005 -0.00001 -0.00041 D51 -3.14006 0.00000 0.00004 0.00013 0.00017 -3.13989 D52 0.00235 0.00000 -0.00008 0.00018 0.00011 0.00246 D53 -0.00089 0.00000 0.00007 0.00001 0.00008 -0.00081 D54 3.14147 -0.00000 0.00002 -0.00002 0.00000 3.14147 D55 3.14121 0.00000 0.00003 0.00003 0.00006 3.14127 D56 0.00037 -0.00000 -0.00001 -0.00000 -0.00001 0.00036 D57 -3.13942 0.00000 0.00030 -0.00002 0.00029 -3.13914 D58 0.00170 -0.00000 0.00033 -0.00003 0.00030 0.00200 D59 -0.00040 -0.00000 0.00001 -0.00001 -0.00001 -0.00041 D60 -3.14101 -0.00000 0.00007 -0.00007 -0.00000 -3.14101 D61 3.14044 0.00000 0.00005 0.00001 0.00006 3.14050 D62 -0.00017 0.00000 0.00011 -0.00004 0.00007 -0.00010 D63 0.00171 -0.00000 -0.00004 -0.00001 -0.00005 0.00166 D64 -3.14096 0.00000 0.00004 0.00000 0.00004 -3.14093 D65 -3.14088 0.00000 -0.00010 0.00005 -0.00005 -3.14093 D66 -0.00037 0.00000 -0.00003 0.00006 0.00003 -0.00034 D67 -1.06689 -0.00002 -0.00110 -0.00008 -0.00118 -1.06807 D68 1.06637 0.00001 -0.00091 0.00000 -0.00091 1.06546 D69 3.14159 -0.00002 -0.00113 -0.00008 -0.00121 3.14038 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.101882 0.001800 NO RMS Displacement 0.013654 0.001200 NO Predicted change in Energy=-8.465537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787246 -0.276394 -0.315948 2 6 0 0.397144 -0.149927 1.135049 3 6 0 1.145889 -0.777103 2.136644 4 6 0 0.779881 -0.692098 3.470249 5 6 0 -0.337102 0.057997 3.858142 6 6 0 -1.099453 0.676915 2.861248 7 6 0 -0.732648 0.568788 1.524458 8 1 0 -1.345418 1.048187 0.768229 9 1 0 -1.999137 1.217602 3.129730 10 7 0 -0.660119 0.101877 5.224299 11 6 0 -1.127226 1.173666 5.736929 12 6 0 -1.535728 1.250198 7.141694 13 6 0 -2.018048 2.455107 7.658713 14 6 0 -2.414477 2.543131 9.004979 15 6 0 -2.329695 1.436458 9.831477 16 6 0 -1.846454 0.227501 9.315104 17 6 0 -1.457886 0.136061 7.995172 18 1 0 -1.083538 -0.791368 7.583400 19 1 0 -1.781684 -0.636966 9.963846 20 1 0 -2.632692 1.497043 10.867749 21 8 0 -2.865905 3.788489 9.367040 22 6 0 -3.289214 3.986704 10.709996 23 1 0 -4.133427 3.336393 10.955268 24 1 0 -2.469519 3.804892 11.410542 25 1 0 -3.600460 5.026722 10.776898 26 8 0 -2.109949 3.557007 6.863011 27 1 0 -2.460753 4.280437 7.401943 28 1 0 -1.231249 2.092864 5.154232 29 1 0 1.357707 -1.193682 4.236981 30 1 0 2.025849 -1.350857 1.864414 31 1 0 0.183875 0.377249 -0.947842 32 1 0 1.837635 -0.015336 -0.469579 33 1 0 0.653699 -1.301047 -0.676067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507835 0.000000 3 C 2.528744 1.398986 0.000000 4 C 3.808957 2.427673 1.385528 0.000000 5 C 4.335782 2.828000 2.420787 1.400269 0.000000 6 C 3.816150 2.429657 2.771421 2.403534 1.399298 7 C 2.532095 1.394496 2.390626 2.768335 2.421455 8 H 2.734631 2.146289 3.377995 3.853103 3.397755 9 H 4.676393 3.404563 3.854381 3.389077 2.153515 10 N 5.738666 4.231214 3.683460 2.404305 1.404510 11 C 6.511928 5.025227 4.683439 3.500853 2.323543 12 C 7.958839 6.463446 6.029224 4.755425 3.693205 13 C 8.884030 7.428159 7.137991 5.939405 4.797505 14 C 10.250875 8.780295 8.418681 7.162672 6.081226 15 C 10.752647 9.250953 8.728688 7.393608 6.446031 16 C 9.997372 8.490552 7.841787 6.473455 5.664389 17 C 8.618901 7.112258 6.475790 5.115503 4.286871 18 H 8.134171 6.647187 5.885380 4.516658 3.893088 19 H 10.602056 9.106709 8.357955 6.980792 6.312639 20 H 11.828615 10.325593 9.781698 8.435698 7.514997 21 O 11.118860 9.691454 9.445514 8.254669 7.117539 22 C 12.504518 11.062575 10.764123 9.532190 8.431939 23 H 12.818174 11.362976 11.070689 9.818088 8.690752 24 H 12.836432 11.377351 10.957693 9.686577 8.696273 25 H 13.054740 11.650914 11.439677 10.260575 9.121783 26 O 8.638643 7.268867 7.191907 6.157665 4.941183 27 H 9.533103 8.189607 8.143092 7.119412 5.907403 28 H 6.293693 4.882172 4.795136 3.825762 2.572942 29 H 4.679317 3.410878 2.151701 1.083212 2.140700 30 H 2.728111 2.151020 1.085188 2.136611 3.397552 31 H 1.091144 2.159128 3.431043 4.584567 4.844670 32 H 1.093193 2.160546 2.802000 4.135105 4.843968 33 H 1.094274 2.161258 2.903121 4.192693 4.836087 6 7 8 9 10 6 C 0.000000 7 C 1.390412 0.000000 8 H 2.139876 1.084985 0.000000 9 H 1.083447 2.145193 2.456164 0.000000 10 N 2.471375 3.729891 4.606702 2.724891 0.000000 11 C 2.918403 4.273931 4.975072 2.749481 1.276602 12 C 4.340647 5.715121 6.379506 4.038770 2.400362 13 C 5.198217 6.545192 7.064746 4.695046 3.648018 14 C 6.554196 7.917372 8.439301 6.037225 4.830222 15 C 7.118602 8.503528 9.124803 6.713462 5.078847 16 C 6.512468 7.877259 8.600793 6.265976 4.261204 17 C 5.174763 6.525593 7.285144 5.013502 2.883633 18 H 4.945183 6.219641 7.063930 4.970861 2.557837 19 H 7.255248 8.589388 9.358923 7.084620 4.926165 20 H 8.193137 9.579610 10.191117 7.768939 6.138898 21 O 7.424795 8.742045 9.152087 6.801822 5.968158 22 C 8.795033 10.128785 10.547605 8.172677 7.217818 23 H 9.043838 10.400247 10.806695 8.383526 7.441101 24 H 9.206072 10.546267 11.050876 8.688335 7.433428 25 H 9.371947 10.663263 11.003973 8.692112 7.983174 26 O 5.032906 6.271089 6.635138 4.407094 4.089659 27 H 5.954530 7.162926 7.463081 5.276916 5.044282 28 H 2.698159 3.968207 4.510145 2.335453 2.072470 29 H 3.380741 3.851450 4.936102 4.278866 2.593239 30 H 3.856559 3.377856 4.280476 4.939486 4.540229 31 H 4.030620 2.643666 2.394534 4.700886 6.235662 32 H 4.494452 3.305108 3.577020 5.403331 6.218742 33 H 4.415707 3.203209 3.406076 5.278752 6.205532 11 12 13 14 15 11 C 0.000000 12 C 1.464956 0.000000 13 C 2.475663 1.397049 0.000000 14 C 3.769960 2.432223 1.406178 0.000000 15 C 4.275548 2.810695 2.419849 1.383840 0.000000 16 C 3.770391 2.422017 2.781241 2.404365 1.400621 17 C 2.507114 1.405626 2.409348 2.780065 2.413110 18 H 2.696798 2.137187 3.379139 3.861498 3.401465 19 H 4.644731 3.403883 3.863990 3.381253 2.148703 20 H 5.356894 3.892011 3.404935 2.147517 1.081359 21 O 4.799792 3.628285 2.327047 1.373241 2.456679 22 C 6.108909 4.826588 3.643072 2.399197 2.862905 23 H 6.398883 5.063951 4.014819 2.718029 2.850633 24 H 6.396482 5.061767 4.012725 2.716947 2.849996 25 H 6.809127 5.633823 4.340543 3.273297 3.924113 26 O 2.813204 2.393483 1.362267 2.389290 3.654697 27 H 3.768632 3.178954 1.895719 2.364339 3.742730 28 H 1.093290 2.180092 2.650038 4.053520 4.849132 29 H 3.745541 4.773036 6.034703 7.136313 7.198122 30 H 5.595665 6.877500 8.025732 9.266462 9.498104 31 H 6.858530 8.316230 9.123528 10.511952 11.119068 32 H 6.980320 8.420964 9.329443 10.695488 11.206520 33 H 7.100874 8.509984 9.524467 10.858824 11.260686 16 17 18 19 20 16 C 0.000000 17 C 1.378973 0.000000 18 H 2.149170 1.081581 0.000000 19 H 1.082758 2.139648 2.485512 0.000000 20 H 2.154209 3.388826 4.292278 2.468856 0.000000 21 O 3.704404 4.147863 5.228125 4.595254 2.749044 22 C 4.261324 5.054847 6.121321 4.920132 2.579596 23 H 4.193519 5.114960 6.140825 4.722414 2.375516 24 H 4.192469 5.113558 6.139508 4.721879 2.376429 25 H 5.314687 6.020564 7.098133 6.003862 3.661074 26 O 4.143404 3.661945 4.525577 5.226121 4.533723 27 H 4.523697 4.305056 5.258598 5.586173 4.448444 28 H 4.601186 3.457077 3.773788 5.557638 5.912980 29 H 6.170392 4.880551 4.161738 6.554593 8.193313 30 H 8.543929 7.206492 6.533615 8.978182 10.529605 31 H 10.462921 9.095661 8.703683 11.133598 12.198163 32 H 10.458083 9.084898 8.601509 11.060843 12.280314 33 H 10.412046 9.039604 8.455564 10.935257 12.324340 21 22 23 24 25 21 O 0.000000 22 C 1.421974 0.000000 23 H 2.081700 1.093507 0.000000 24 H 2.081656 1.093489 1.787556 0.000000 25 H 2.015067 1.087653 1.781315 1.781404 0.000000 26 O 2.625874 4.046554 4.570526 4.568454 4.438491 27 H 2.065857 3.422841 4.039205 4.036717 3.639533 28 H 4.826489 6.219997 6.604622 6.603466 6.770159 29 H 8.305326 9.504220 9.788234 9.544285 10.297930 30 H 10.326254 11.618251 11.939457 11.743877 12.319141 31 H 11.284259 12.688408 13.003064 13.096522 13.168460 32 H 11.547789 12.933823 13.319715 13.201628 13.471394 33 H 11.796397 13.158620 13.405610 13.487446 13.758958 26 27 28 29 30 26 O 0.000000 27 H 0.967916 0.000000 28 H 2.415730 3.368881 0.000000 29 H 6.441251 7.386718 4.283157 0.000000 30 H 8.134982 9.083242 5.769819 2.469856 0.000000 31 H 8.739675 9.588944 6.494707 5.543293 3.779948 32 H 9.061563 9.944378 6.744613 4.875504 2.695657 33 H 9.384889 10.300826 7.004573 4.964392 2.887788 31 32 33 31 H 0.000000 32 H 1.765724 0.000000 33 H 1.763881 1.759942 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.539123 -0.729632 -0.058627 2 6 0 5.082300 -0.342279 -0.024119 3 6 0 4.641042 0.844285 -0.619535 4 6 0 3.309740 1.224691 -0.568391 5 6 0 2.357089 0.409132 0.054563 6 6 0 2.792390 -0.772526 0.664672 7 6 0 4.134260 -1.134300 0.622829 8 1 0 4.449991 -2.049606 1.112443 9 1 0 2.084622 -1.393824 1.200312 10 7 0 1.024263 0.851477 0.078129 11 6 0 0.069551 0.011479 -0.034297 12 6 0 -1.336098 0.416314 0.045433 13 6 0 -2.342745 -0.540090 -0.108513 14 6 0 -3.696223 -0.166146 -0.033677 15 6 0 -4.044279 1.153985 0.192429 16 6 0 -3.036593 2.114397 0.347086 17 6 0 -1.707964 1.752121 0.275906 18 1 0 -0.919856 2.483371 0.394128 19 1 0 -3.311731 3.146487 0.524442 20 1 0 -5.083079 1.448599 0.251036 21 8 0 -4.568267 -1.213248 -0.203696 22 6 0 -5.963248 -0.942937 -0.149186 23 1 0 -6.247009 -0.540476 0.827166 24 1 0 -6.258063 -0.242371 -0.935323 25 1 0 -6.460938 -1.897023 -0.307336 26 8 0 -2.022817 -1.845282 -0.331880 27 1 0 -2.850127 -2.341437 -0.410940 28 1 0 0.255499 -1.051319 -0.210838 29 1 0 2.980422 2.152765 -1.019586 30 1 0 5.356377 1.486234 -1.123351 31 1 0 6.691183 -1.738233 0.328927 32 1 0 6.934924 -0.698399 -1.077173 33 1 0 7.146560 -0.047820 0.544355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4482969 0.1477824 0.1365069 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7322558174 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000498 -0.000020 -0.000001 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046718803 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0041 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 0.000000131 0.000007677 0.000005512 2 6 0.000006240 0.000021986 0.000004860 3 6 -0.000007962 0.000004633 0.000009882 4 6 0.000012556 -0.000035154 -0.000037625 5 6 -0.000034026 0.000033956 0.000017517 6 6 0.000000229 -0.000010443 -0.000032245 7 6 0.000013411 -0.000003618 0.000006202 8 1 -0.000003233 0.000003192 0.000012361 9 1 -0.000005362 0.000007654 0.000005898 10 7 0.000011222 -0.000030761 0.000012053 11 6 -0.000011287 0.000034759 0.000027573 12 6 0.000015450 -0.000038946 -0.000032464 13 6 -0.000013688 0.000042063 0.000031977 14 6 0.000019195 -0.000024339 -0.000036464 15 6 -0.000004415 -0.000026705 0.000003418 16 6 -0.000010311 0.000019296 0.000014380 17 6 0.000005253 -0.000000431 0.000000582 18 1 -0.000002036 -0.000001968 -0.000002549 19 1 0.000001941 -0.000004140 -0.000001206 20 1 0.000005438 0.000004573 0.000002373 21 8 -0.000009409 0.000020803 -0.000013913 22 6 -0.000016113 -0.000010221 0.000030781 23 1 0.000002431 -0.000000921 -0.000008108 24 1 0.000006261 0.000005013 -0.000002778 25 1 0.000005780 0.000005346 -0.000001182 26 8 0.000005451 -0.000007724 -0.000007887 27 1 -0.000003914 0.000006685 0.000006276 28 1 0.000000989 -0.000008833 -0.000003798 29 1 -0.000003879 0.000012270 0.000009750 30 1 0.000008096 0.000005577 -0.000014968 31 1 0.000005473 -0.000012338 0.000017019 32 1 -0.000000468 -0.000004908 -0.000010172 33 1 0.000000557 -0.000014036 -0.000013054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042063 RMS 0.000015888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031591 RMS 0.000008514 Search for a local minimum. Step number 51 out of a maximum of 167 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 34 35 37 38 39 41 47 48 40 49 50 51 DE= -7.39D-07 DEPred=-8.47D-07 R= 8.73D-01 Trust test= 8.73D-01 RLast= 1.23D-01 DXMaxT set to 1.39D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 0 ITU= 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00299 0.00432 0.00769 0.01236 Eigenvalues --- 0.01386 0.02076 0.02246 0.02574 0.02643 Eigenvalues --- 0.02690 0.02758 0.02772 0.02801 0.02831 Eigenvalues --- 0.02837 0.02848 0.02852 0.02865 0.02875 Eigenvalues --- 0.02879 0.02888 0.02908 0.03062 0.03412 Eigenvalues --- 0.04593 0.06418 0.06835 0.10221 0.10631 Eigenvalues --- 0.14208 0.15092 0.15446 0.15764 0.15964 Eigenvalues --- 0.15989 0.16007 0.16012 0.16016 0.16093 Eigenvalues --- 0.16142 0.16170 0.16517 0.16601 0.16840 Eigenvalues --- 0.19605 0.20124 0.21735 0.22071 0.22227 Eigenvalues --- 0.22848 0.23316 0.24266 0.24288 0.24994 Eigenvalues --- 0.25216 0.25552 0.26097 0.31243 0.31299 Eigenvalues --- 0.31829 0.31992 0.32091 0.32352 0.32539 Eigenvalues --- 0.32720 0.32856 0.32991 0.33206 0.33234 Eigenvalues --- 0.33254 0.33297 0.33852 0.34050 0.35187 Eigenvalues --- 0.39128 0.40692 0.44367 0.48786 0.49636 Eigenvalues --- 0.50144 0.50515 0.51597 0.52551 0.53407 Eigenvalues --- 0.53927 0.54812 0.55211 0.56422 0.57068 Eigenvalues --- 0.57253 0.58201 0.80897 Eigenvalue 1 is 1.34D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42227 0.42052 0.41250 0.40003 0.39828 D1 D8 D12 D7 D11 1 0.39026 0.02961 -0.02955 0.02731 -0.02692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 RFO step: Lambda=-9.27076209D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.35019 0.55084 0.09897 Iteration 1 RMS(Cart)= 0.00598514 RMS(Int)= 0.00006097 Iteration 2 RMS(Cart)= 0.00006324 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84940 0.00000 0.00015 -0.00015 0.00000 2.84940 R2 2.06196 -0.00002 -0.00010 0.00007 -0.00003 2.06194 R3 2.06584 -0.00000 -0.00019 0.00000 -0.00019 2.06565 R4 2.06788 0.00002 0.00026 -0.00007 0.00019 2.06807 R5 2.64370 -0.00002 0.00007 -0.00017 -0.00010 2.64360 R6 2.63522 0.00000 0.00018 -0.00013 0.00006 2.63527 R7 2.61827 -0.00000 0.00012 -0.00008 0.00005 2.61832 R8 2.05071 0.00001 0.00002 -0.00001 0.00001 2.05072 R9 2.64613 0.00003 -0.00006 0.00006 -0.00000 2.64612 R10 2.04697 -0.00000 0.00000 -0.00001 -0.00000 2.04697 R11 2.64429 0.00000 -0.00005 0.00011 0.00006 2.64435 R12 2.65414 0.00002 0.00042 -0.00043 -0.00001 2.65413 R13 2.62750 -0.00001 0.00017 -0.00026 -0.00010 2.62740 R14 2.04742 0.00001 -0.00002 0.00005 0.00003 2.04745 R15 2.05032 -0.00001 -0.00004 0.00003 -0.00001 2.05032 R16 2.41243 0.00002 -0.00003 0.00006 0.00003 2.41246 R17 2.76837 -0.00002 -0.00027 0.00024 -0.00003 2.76834 R18 2.06602 -0.00001 0.00005 -0.00007 -0.00002 2.06600 R19 2.64004 0.00003 0.00001 0.00004 0.00006 2.64010 R20 2.65625 0.00000 0.00013 -0.00013 -0.00000 2.65625 R21 2.65729 -0.00002 0.00004 -0.00009 -0.00005 2.65724 R22 2.57431 0.00000 0.00006 -0.00006 -0.00000 2.57431 R23 2.61508 0.00001 0.00006 -0.00003 0.00002 2.61510 R24 2.59505 0.00002 -0.00016 0.00021 0.00005 2.59510 R25 2.64679 -0.00001 0.00005 -0.00008 -0.00003 2.64676 R26 2.04347 0.00000 -0.00001 0.00001 0.00000 2.04348 R27 2.60588 0.00001 -0.00004 0.00006 0.00002 2.60590 R28 2.04612 0.00000 -0.00001 0.00001 0.00001 2.04612 R29 2.04389 0.00000 -0.00001 0.00001 0.00000 2.04390 R30 2.68714 0.00002 -0.00016 0.00021 0.00004 2.68718 R31 2.06643 -0.00000 0.00003 -0.00004 -0.00001 2.06642 R32 2.06640 0.00000 0.00005 -0.00005 -0.00000 2.06639 R33 2.05537 0.00000 0.00000 0.00000 0.00001 2.05537 R34 1.82910 0.00001 -0.00002 0.00004 0.00002 1.82912 A1 1.94333 -0.00002 -0.00021 0.00013 -0.00008 1.94325 A2 1.94313 0.00002 0.00035 -0.00006 0.00029 1.94342 A3 1.94298 0.00001 -0.00017 0.00002 -0.00016 1.94282 A4 1.88271 0.00000 0.00053 -0.00024 0.00029 1.88300 A5 1.87849 -0.00000 -0.00037 -0.00007 -0.00044 1.87806 A6 1.86986 -0.00001 -0.00013 0.00022 0.00009 1.86995 A7 2.10934 -0.00001 -0.00017 0.00030 0.00013 2.10947 A8 2.11947 0.00001 0.00015 -0.00031 -0.00016 2.11931 A9 2.05414 -0.00000 -0.00002 0.00002 -0.00000 2.05414 A10 2.11791 -0.00000 0.00002 -0.00004 -0.00002 2.11789 A11 2.08451 -0.00001 0.00014 -0.00025 -0.00011 2.08440 A12 2.08071 0.00002 -0.00016 0.00029 0.00013 2.08084 A13 2.10624 0.00001 -0.00006 0.00011 0.00004 2.10628 A14 2.10829 0.00001 -0.00012 0.00017 0.00005 2.10833 A15 2.06859 -0.00002 0.00018 -0.00028 -0.00010 2.06849 A16 2.06482 -0.00002 0.00017 -0.00022 -0.00005 2.06477 A17 2.05968 -0.00001 0.00004 -0.00005 -0.00000 2.05968 A18 2.15778 0.00002 -0.00019 0.00026 0.00007 2.15785 A19 2.10230 -0.00000 -0.00008 0.00008 0.00000 2.10230 A20 2.09046 -0.00000 0.00011 -0.00014 -0.00003 2.09043 A21 2.08992 0.00000 -0.00001 0.00005 0.00004 2.08996 A22 2.12033 0.00001 -0.00001 0.00005 0.00004 2.12037 A23 2.08364 0.00001 -0.00007 0.00014 0.00007 2.08371 A24 2.07917 -0.00002 0.00008 -0.00019 -0.00011 2.07907 A25 2.09552 -0.00002 -0.00005 0.00002 -0.00003 2.09549 A26 2.13052 0.00000 0.00005 -0.00005 0.00000 2.13052 A27 2.12547 -0.00001 0.00001 -0.00006 -0.00004 2.12543 A28 2.02709 0.00001 -0.00007 0.00011 0.00004 2.02713 A29 2.09001 -0.00001 0.00006 -0.00009 -0.00003 2.08998 A30 2.12397 0.00001 0.00005 -0.00002 0.00003 2.12400 A31 2.06920 -0.00000 -0.00011 0.00011 0.00000 2.06920 A32 2.10091 -0.00001 0.00012 -0.00015 -0.00003 2.10088 A33 2.09989 0.00000 -0.00005 0.00006 0.00000 2.09990 A34 2.08238 0.00001 -0.00006 0.00009 0.00003 2.08241 A35 2.09956 0.00001 -0.00007 0.00010 0.00004 2.09960 A36 1.98435 -0.00000 0.00011 -0.00012 -0.00001 1.98434 A37 2.19927 -0.00001 -0.00004 0.00002 -0.00002 2.19925 A38 2.08429 0.00000 0.00000 -0.00001 -0.00001 2.08428 A39 2.10642 -0.00000 -0.00004 0.00003 -0.00002 2.10640 A40 2.09248 0.00000 0.00004 -0.00001 0.00003 2.09250 A41 2.10290 0.00000 0.00002 -0.00002 -0.00000 2.10290 A42 2.08161 0.00000 -0.00002 0.00004 0.00002 2.08163 A43 2.09868 -0.00000 -0.00000 -0.00002 -0.00002 2.09866 A44 2.10950 0.00000 0.00004 -0.00004 0.00000 2.10951 A45 2.05744 -0.00000 -0.00003 0.00003 -0.00001 2.05743 A46 2.11624 0.00000 -0.00001 0.00001 0.00000 2.11625 A47 2.06380 -0.00001 0.00011 -0.00015 -0.00005 2.06376 A48 1.93774 -0.00001 0.00015 -0.00018 -0.00004 1.93770 A49 1.93769 -0.00001 -0.00008 0.00005 -0.00003 1.93767 A50 1.85102 -0.00000 0.00014 -0.00018 -0.00004 1.85098 A51 1.91361 0.00001 -0.00014 0.00021 0.00007 1.91368 A52 1.91127 0.00001 -0.00015 0.00020 0.00005 1.91132 A53 1.91144 -0.00000 0.00009 -0.00011 -0.00002 1.91142 A54 1.87946 -0.00000 0.00004 -0.00004 0.00000 1.87946 D1 -3.00794 -0.00001 0.02079 0.00104 0.02183 -2.98610 D2 0.15742 0.00000 0.02310 0.00044 0.02354 0.18096 D3 -0.90621 -0.00000 0.02157 0.00078 0.02235 -0.88386 D4 2.25915 0.00000 0.02387 0.00018 0.02405 2.28320 D5 1.17899 0.00000 0.02152 0.00103 0.02254 1.20153 D6 -1.93884 0.00001 0.02382 0.00043 0.02425 -1.91459 D7 -3.11645 0.00001 0.00276 -0.00058 0.00218 -3.11427 D8 0.01397 0.00001 0.00311 -0.00078 0.00233 0.01630 D9 0.00224 0.00000 0.00054 -0.00000 0.00054 0.00278 D10 3.13266 0.00000 0.00090 -0.00021 0.00069 3.13335 D11 3.13227 -0.00001 -0.00289 0.00078 -0.00210 3.13016 D12 -0.00014 -0.00001 -0.00325 0.00103 -0.00222 -0.00236 D13 0.01372 -0.00000 -0.00065 0.00020 -0.00045 0.01326 D14 -3.11869 -0.00000 -0.00101 0.00045 -0.00057 -3.11926 D15 -0.02959 -0.00000 -0.00003 -0.00023 -0.00026 -0.02984 D16 3.12534 0.00000 0.00031 -0.00008 0.00023 3.12557 D17 3.12316 -0.00000 -0.00039 -0.00002 -0.00041 3.12275 D18 -0.00510 0.00000 -0.00005 0.00012 0.00007 -0.00502 D19 0.04010 0.00000 -0.00037 0.00025 -0.00012 0.03999 D20 3.13773 0.00000 0.00017 -0.00001 0.00016 3.13789 D21 -3.11453 -0.00001 -0.00071 0.00012 -0.00059 -3.11512 D22 -0.01690 -0.00000 -0.00016 -0.00015 -0.00031 -0.01721 D23 -0.02430 0.00000 0.00026 -0.00006 0.00020 -0.02410 D24 3.08318 0.00000 0.00087 -0.00035 0.00052 3.08369 D25 -3.11927 -0.00000 -0.00032 0.00023 -0.00009 -3.11937 D26 -0.01179 0.00000 0.00028 -0.00006 0.00022 -0.01157 D27 2.51198 -0.00000 0.00010 -0.00043 -0.00033 2.51165 D28 -0.67611 -0.00000 0.00069 -0.00073 -0.00004 -0.67615 D29 -0.00249 0.00000 0.00026 -0.00016 0.00009 -0.00240 D30 3.12994 -0.00000 0.00061 -0.00041 0.00020 3.13014 D31 -3.10998 -0.00000 -0.00035 0.00013 -0.00022 -3.11020 D32 0.02245 -0.00000 0.00001 -0.00012 -0.00011 0.02234 D33 3.09213 -0.00000 0.00016 -0.00031 -0.00015 3.09198 D34 -0.06565 0.00000 0.00005 -0.00009 -0.00004 -0.06569 D35 3.12134 0.00000 0.00008 -0.00064 -0.00055 3.12079 D36 -0.02134 0.00000 0.00003 -0.00061 -0.00058 -0.02192 D37 -0.00493 -0.00000 0.00019 -0.00084 -0.00066 -0.00558 D38 3.13558 -0.00000 0.00014 -0.00082 -0.00068 3.13490 D39 3.14098 -0.00000 -0.00006 0.00001 -0.00005 3.14093 D40 0.00016 0.00000 -0.00004 -0.00001 -0.00005 0.00011 D41 0.00044 -0.00000 -0.00001 -0.00002 -0.00003 0.00042 D42 -3.14038 -0.00000 0.00001 -0.00004 -0.00003 -3.14041 D43 3.14100 -0.00000 0.00003 0.00000 0.00003 3.14103 D44 0.00038 -0.00000 0.00007 -0.00007 -0.00001 0.00037 D45 -0.00166 0.00000 -0.00002 0.00003 0.00001 -0.00166 D46 3.14089 -0.00000 0.00002 -0.00005 -0.00003 3.14086 D47 0.00079 0.00000 0.00004 -0.00001 0.00003 0.00081 D48 -3.14124 0.00000 0.00003 0.00003 0.00006 -3.14118 D49 -3.14157 0.00000 0.00002 0.00001 0.00003 -3.14154 D50 -0.00041 0.00000 0.00001 0.00005 0.00006 -0.00035 D51 -3.13989 -0.00000 -0.00010 0.00013 0.00002 -3.13987 D52 0.00246 0.00000 -0.00008 0.00011 0.00002 0.00248 D53 -0.00081 -0.00000 -0.00004 0.00003 -0.00001 -0.00082 D54 3.14147 -0.00000 0.00000 -0.00008 -0.00008 3.14139 D55 3.14127 -0.00000 -0.00003 -0.00001 -0.00005 3.14122 D56 0.00036 -0.00000 0.00001 -0.00012 -0.00011 0.00025 D57 -3.13914 0.00000 -0.00013 0.00063 0.00050 -3.13864 D58 0.00200 0.00000 -0.00013 0.00067 0.00053 0.00253 D59 -0.00041 -0.00000 0.00001 -0.00001 -0.00001 -0.00041 D60 -3.14101 -0.00000 0.00001 -0.00001 0.00000 -3.14101 D61 3.14050 0.00000 -0.00003 0.00009 0.00006 3.14056 D62 -0.00010 0.00000 -0.00002 0.00009 0.00007 -0.00003 D63 0.00166 0.00000 0.00002 -0.00001 0.00001 0.00167 D64 -3.14093 0.00000 -0.00002 0.00007 0.00005 -3.14088 D65 -3.14093 0.00000 0.00002 -0.00002 0.00000 -3.14093 D66 -0.00034 0.00000 -0.00002 0.00006 0.00004 -0.00030 D67 -1.06807 -0.00000 0.00056 -0.00098 -0.00042 -1.06849 D68 1.06546 0.00000 0.00042 -0.00080 -0.00038 1.06508 D69 3.14038 -0.00000 0.00058 -0.00101 -0.00044 3.13994 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.043876 0.001800 NO RMS Displacement 0.005985 0.001200 NO Predicted change in Energy=-7.301973D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786211 -0.277667 -0.316171 2 6 0 0.397875 -0.149231 1.135128 3 6 0 1.147770 -0.774848 2.136761 4 6 0 0.781783 -0.690039 3.470411 5 6 0 -0.336199 0.058561 3.858305 6 6 0 -1.099456 0.676299 2.861325 7 6 0 -0.732704 0.568287 1.524566 8 1 0 -1.346125 1.046937 0.768395 9 1 0 -1.999621 1.216196 3.129853 10 7 0 -0.658961 0.102430 5.224519 11 6 0 -1.127172 1.173851 5.736949 12 6 0 -1.535632 1.250272 7.141718 13 6 0 -2.018574 2.455006 7.658646 14 6 0 -2.415020 2.542905 9.004887 15 6 0 -2.329639 1.436352 9.831504 16 6 0 -1.845770 0.227619 9.315243 17 6 0 -1.457185 0.136259 7.995300 18 1 0 -1.082392 -0.791021 7.583592 19 1 0 -1.780521 -0.636769 9.964048 20 1 0 -2.632597 1.496918 10.867790 21 8 0 -2.867164 3.788062 9.366851 22 6 0 -3.289976 3.986261 10.709989 23 1 0 -4.133875 3.335691 10.955636 24 1 0 -2.469900 3.804806 11.410180 25 1 0 -3.601500 5.026201 10.776896 26 8 0 -2.111046 3.556792 6.862852 27 1 0 -2.462200 4.280103 7.401733 28 1 0 -1.232303 2.092746 5.153992 29 1 0 1.360618 -1.190243 4.237280 30 1 0 2.028708 -1.347082 1.864472 31 1 0 0.197018 0.391141 -0.945547 32 1 0 1.841928 -0.038554 -0.468303 33 1 0 0.630765 -1.297736 -0.680799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507836 0.000000 3 C 2.528793 1.398932 0.000000 4 C 3.808973 2.427634 1.385554 0.000000 5 C 4.335794 2.828027 2.420836 1.400267 0.000000 6 C 3.816055 2.429662 2.771434 2.403523 1.399332 7 C 2.532006 1.394526 2.390602 2.768279 2.421441 8 H 2.734542 2.146356 3.377994 3.853047 3.397703 9 H 4.676278 3.404601 3.854421 3.389088 2.153539 10 N 5.738662 4.231236 3.683495 2.404297 1.404507 11 C 6.512159 5.025244 4.683390 3.500770 2.323535 12 C 7.958999 6.463450 6.029208 4.755388 3.693185 13 C 8.884370 7.428160 7.137850 5.939244 4.797492 14 C 10.251129 8.780267 8.418558 7.162535 6.081182 15 C 10.752753 9.250965 8.728736 7.393645 6.446023 16 C 9.997339 8.490597 7.841991 6.473654 5.664411 17 C 8.618858 7.112293 6.475985 5.115698 4.286884 18 H 8.133970 6.647238 5.885733 4.517035 3.893117 19 H 10.601886 9.106752 8.358252 6.981086 6.312658 20 H 11.828710 10.325613 9.781766 8.435756 7.514998 21 O 11.119272 9.691440 9.445318 8.254466 7.117516 22 C 12.504903 11.062573 10.763921 9.531973 8.431916 23 H 12.818629 11.363266 11.070901 9.818288 8.691031 24 H 12.836517 11.376961 10.957055 9.685918 8.695852 25 H 13.055235 11.650913 11.439390 10.260277 9.121761 26 O 8.639187 7.268845 7.191586 6.157328 4.941154 27 H 9.533703 8.189589 8.142747 7.119061 5.907383 28 H 6.294120 4.882131 4.794947 3.825556 2.572880 29 H 4.679386 3.410855 2.151752 1.083209 2.140636 30 H 2.728123 2.150909 1.085193 2.136719 3.397645 31 H 1.091131 2.159063 3.429881 4.583840 4.844783 32 H 1.093095 2.160678 2.794699 4.130594 4.844915 33 H 1.094376 2.161225 2.911933 4.198172 4.835083 6 7 8 9 10 6 C 0.000000 7 C 1.390360 0.000000 8 H 2.139761 1.084982 0.000000 9 H 1.083463 2.145184 2.456052 0.000000 10 N 2.471446 3.729895 4.606662 2.724971 0.000000 11 C 2.918482 4.273931 4.974996 2.749529 1.276617 12 C 4.340675 5.715085 6.379382 4.038750 2.400364 13 C 5.198352 6.545236 7.064730 4.695207 3.648032 14 C 6.554257 7.917355 8.439210 6.037279 4.830202 15 C 7.118596 8.503467 9.124631 6.713382 5.078860 16 C 6.512400 7.877158 8.600555 6.265780 4.261245 17 C 5.174679 6.525482 7.284904 5.013289 2.883667 18 H 4.945010 6.219470 7.063608 4.970515 2.557885 19 H 7.255113 8.589234 9.358612 7.084328 4.926200 20 H 8.193132 9.579550 10.190941 7.768856 6.138920 21 O 7.424939 8.742099 9.152091 6.802004 5.968162 22 C 8.795212 10.128879 10.547677 8.172927 7.217810 23 H 9.044221 10.400556 10.806934 8.383924 7.441419 24 H 9.205899 10.546007 11.050625 8.688261 7.433000 25 H 9.372199 10.663423 11.004152 8.692492 7.983166 26 O 5.033167 6.271227 6.635276 4.407503 4.089658 27 H 5.954811 7.163088 7.463254 5.277354 5.044292 28 H 2.698201 3.968162 4.510004 2.335435 2.072451 29 H 3.380709 3.851395 4.936051 4.278849 2.593134 30 H 3.856579 3.377806 4.280445 4.939536 4.540326 31 H 4.031680 2.645226 2.397698 4.702641 6.235846 32 H 4.499909 3.311874 3.587672 5.410972 6.219529 33 H 4.408756 3.194484 3.392013 5.268763 6.204566 11 12 13 14 15 11 C 0.000000 12 C 1.464942 0.000000 13 C 2.475656 1.397080 0.000000 14 C 3.769918 2.432206 1.406151 0.000000 15 C 4.275536 2.810697 2.419861 1.383851 0.000000 16 C 3.770401 2.422027 2.781264 2.404354 1.400604 17 C 2.507120 1.405624 2.409374 2.780047 2.413102 18 H 2.696816 2.137184 3.379166 3.861482 3.401459 19 H 4.644736 3.403886 3.864017 3.381258 2.148704 20 H 5.356884 3.892014 3.404932 2.147518 1.081361 21 O 4.799777 3.628301 2.327038 1.373269 2.456700 22 C 6.108887 4.826585 3.643062 2.399208 2.862869 23 H 6.399102 5.064169 4.015003 2.718159 2.850689 24 H 6.396123 5.061449 4.012438 2.716770 2.849818 25 H 6.809108 5.633823 4.340527 3.273302 3.924080 26 O 2.813196 2.393512 1.362267 2.389285 3.654715 27 H 3.768634 3.178995 1.895728 2.364358 3.742763 28 H 1.093279 2.180098 2.650047 4.053500 4.849136 29 H 3.745270 4.772854 6.034279 7.135959 7.198079 30 H 5.595602 6.877506 8.025510 9.266296 9.498225 31 H 6.857250 8.315290 9.121432 10.510185 11.118511 32 H 6.985029 8.425046 9.336413 10.701723 11.209966 33 H 7.098351 8.507491 9.520946 10.855407 11.258230 16 17 18 19 20 16 C 0.000000 17 C 1.378983 0.000000 18 H 2.149183 1.081583 0.000000 19 H 1.082761 2.139647 2.485508 0.000000 20 H 2.154210 3.388832 4.292290 2.468887 0.000000 21 O 3.704412 4.147874 5.228138 4.595277 2.749033 22 C 4.261273 5.054817 6.121292 4.920091 2.579511 23 H 4.193617 5.115137 6.141008 4.722495 2.375424 24 H 4.192203 5.113241 6.139184 4.721666 2.376343 25 H 5.314641 6.020539 7.098110 6.003824 3.660993 26 O 4.143427 3.661969 4.525602 5.226147 4.533721 27 H 4.523730 4.305092 5.258635 5.586213 4.448450 28 H 4.601201 3.457086 3.773797 5.557647 5.912979 29 H 6.170654 4.880813 4.162389 6.555072 8.193306 30 H 8.544311 7.206858 6.534254 8.978747 10.529759 31 H 10.463438 9.096158 8.705206 11.134924 12.197721 32 H 10.458859 9.085553 8.599469 11.059564 12.283568 33 H 10.410610 9.038284 8.455284 10.934530 12.321913 21 22 23 24 25 21 O 0.000000 22 C 1.421997 0.000000 23 H 2.081690 1.093503 0.000000 24 H 2.081656 1.093489 1.787593 0.000000 25 H 2.015059 1.087657 1.781346 1.781396 0.000000 26 O 2.625873 4.046577 4.570733 4.568203 4.438508 27 H 2.065863 3.422882 4.039386 4.036535 3.639560 28 H 4.826494 6.220010 6.604779 6.603233 6.770177 29 H 8.304827 9.503693 9.788250 9.543263 10.297250 30 H 10.325936 11.617923 11.939642 11.743081 12.318655 31 H 11.281570 12.686038 13.002506 13.093111 13.165416 32 H 11.556331 12.941785 13.326745 13.208392 13.480992 33 H 11.792206 13.154577 13.400637 13.484874 13.754382 26 27 28 29 30 26 O 0.000000 27 H 0.967926 0.000000 28 H 2.415745 3.368904 0.000000 29 H 6.440529 7.385958 4.282711 0.000000 30 H 8.134454 9.082660 5.769536 2.470052 0.000000 31 H 8.736109 9.585017 6.491748 5.542241 3.777925 32 H 9.071843 9.955590 6.753039 4.868322 2.681226 33 H 9.380333 10.295924 7.000798 4.973102 2.904322 31 32 33 31 H 0.000000 32 H 1.765822 0.000000 33 H 1.763671 1.760003 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.539431 -0.728766 -0.056887 2 6 0 5.082272 -0.342474 -0.024680 3 6 0 4.640898 0.843566 -0.620925 4 6 0 3.309616 1.224109 -0.569580 5 6 0 2.357066 0.409041 0.054168 6 6 0 2.792482 -0.772373 0.664744 7 6 0 4.134279 -1.134198 0.622764 8 1 0 4.449949 -2.049401 1.112603 9 1 0 2.084724 -1.393535 1.200589 10 7 0 1.024268 0.851461 0.077693 11 6 0 0.069515 0.011428 -0.034287 12 6 0 -1.336102 0.416292 0.045608 13 6 0 -2.342786 -0.540089 -0.108516 14 6 0 -3.696220 -0.166128 -0.033468 15 6 0 -4.044265 1.153959 0.192983 16 6 0 -3.036576 2.114317 0.347793 17 6 0 -1.707945 1.752044 0.276432 18 1 0 -0.919818 2.483251 0.394814 19 1 0 -3.311670 3.146374 0.525421 20 1 0 -5.083068 1.448548 0.251676 21 8 0 -4.568315 -1.213202 -0.203623 22 6 0 -5.963299 -0.942709 -0.149527 23 1 0 -6.247313 -0.540508 0.826854 24 1 0 -6.257717 -0.241896 -0.935591 25 1 0 -6.461029 -1.896698 -0.308164 26 8 0 -2.022885 -1.845223 -0.332254 27 1 0 -2.850210 -2.341357 -0.411402 28 1 0 0.255463 -1.051423 -0.210444 29 1 0 2.980094 2.151703 -1.021606 30 1 0 5.356157 1.484878 -1.125670 31 1 0 6.688966 -1.745215 0.310587 32 1 0 6.942848 -0.675780 -1.071434 33 1 0 7.142146 -0.059885 0.565198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484101 0.1477773 0.1365081 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7308168023 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 0.000005 -0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046718887 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0041 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 -0.000006990 0.000003730 0.000003229 2 6 0.000008734 -0.000009470 -0.000000860 3 6 -0.000001496 0.000002717 -0.000004324 4 6 0.000006108 -0.000009031 -0.000001986 5 6 0.000002562 0.000004198 -0.000001020 6 6 -0.000003390 0.000001710 -0.000013452 7 6 -0.000004741 0.000008136 0.000004974 8 1 -0.000003950 0.000000710 -0.000001147 9 1 0.000000310 0.000001734 0.000000142 10 7 0.000000705 -0.000012828 0.000010476 11 6 -0.000011793 0.000011015 0.000016257 12 6 0.000011919 -0.000016876 -0.000021233 13 6 -0.000007485 0.000018396 0.000015408 14 6 0.000005852 -0.000005889 -0.000018847 15 6 -0.000002171 -0.000013422 0.000002864 16 6 -0.000004688 0.000008149 0.000007486 17 6 0.000003777 0.000002044 -0.000002052 18 1 -0.000001084 -0.000000777 -0.000000756 19 1 0.000000895 -0.000001472 -0.000001209 20 1 0.000003427 0.000001610 0.000000057 21 8 -0.000001004 0.000005637 -0.000004359 22 6 -0.000008726 -0.000001449 0.000012134 23 1 0.000001961 0.000000376 -0.000001977 24 1 0.000002687 0.000002208 -0.000000880 25 1 0.000001036 0.000001246 0.000001222 26 8 0.000002982 -0.000003901 -0.000002025 27 1 -0.000000996 -0.000001082 0.000002145 28 1 0.000002105 -0.000000861 -0.000001583 29 1 -0.000000074 0.000002392 0.000005848 30 1 -0.000001333 0.000000966 -0.000000667 31 1 -0.000001882 0.000004220 -0.000004297 32 1 0.000001900 -0.000004093 -0.000000451 33 1 0.000004842 -0.000000045 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021233 RMS 0.000006615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014898 RMS 0.000003447 Search for a local minimum. Step number 52 out of a maximum of 167 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 34 35 36 37 38 39 41 47 48 40 49 50 51 52 DE= -8.41D-08 DEPred=-7.30D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.68D-02 DXMaxT set to 1.39D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 0 ITU= 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00299 0.00443 0.00777 0.01234 Eigenvalues --- 0.01451 0.02075 0.02234 0.02537 0.02643 Eigenvalues --- 0.02687 0.02754 0.02768 0.02796 0.02820 Eigenvalues --- 0.02834 0.02848 0.02852 0.02865 0.02870 Eigenvalues --- 0.02877 0.02889 0.02899 0.03062 0.03429 Eigenvalues --- 0.04607 0.06505 0.06848 0.10196 0.10602 Eigenvalues --- 0.13723 0.15036 0.15403 0.15765 0.15935 Eigenvalues --- 0.15988 0.16007 0.16008 0.16019 0.16093 Eigenvalues --- 0.16136 0.16171 0.16537 0.16643 0.16908 Eigenvalues --- 0.19887 0.20371 0.21763 0.22073 0.22450 Eigenvalues --- 0.22787 0.23323 0.24028 0.24285 0.24976 Eigenvalues --- 0.25211 0.25582 0.25974 0.31166 0.31280 Eigenvalues --- 0.31752 0.31972 0.32093 0.32361 0.32516 Eigenvalues --- 0.32721 0.32927 0.33005 0.33207 0.33237 Eigenvalues --- 0.33255 0.33284 0.34008 0.34382 0.35097 Eigenvalues --- 0.39028 0.40472 0.43910 0.48081 0.49635 Eigenvalues --- 0.50126 0.50359 0.51554 0.52436 0.53443 Eigenvalues --- 0.53888 0.54597 0.55177 0.56403 0.57152 Eigenvalues --- 0.57285 0.58185 0.80769 Eigenvalue 1 is 9.96D-06 Eigenvector: D6 D4 D2 D5 D3 1 0.42204 0.42062 0.41255 0.39984 0.39842 D1 D8 D12 D7 D11 1 0.39035 0.02982 -0.02926 0.02754 -0.02708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 RFO step: Lambda=-6.13656935D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.62499 -0.34967 -0.07021 -0.20512 Iteration 1 RMS(Cart)= 0.00572243 RMS(Int)= 0.00005666 Iteration 2 RMS(Cart)= 0.00005868 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84940 -0.00000 -0.00003 0.00003 0.00000 2.84940 R2 2.06194 0.00001 0.00004 -0.00001 0.00003 2.06197 R3 2.06565 0.00000 -0.00018 0.00003 -0.00015 2.06550 R4 2.06807 -0.00000 0.00014 -0.00001 0.00013 2.06820 R5 2.64360 -0.00000 -0.00003 -0.00005 -0.00008 2.64352 R6 2.63527 0.00001 -0.00003 0.00014 0.00012 2.63539 R7 2.61832 0.00000 0.00001 0.00008 0.00009 2.61841 R8 2.05072 -0.00000 -0.00001 0.00000 -0.00001 2.05071 R9 2.64612 0.00001 0.00001 -0.00006 -0.00005 2.64607 R10 2.04697 0.00000 -0.00000 0.00001 0.00001 2.04698 R11 2.64435 0.00001 0.00004 0.00005 0.00009 2.64445 R12 2.65413 0.00001 -0.00009 0.00014 0.00005 2.65419 R13 2.62740 -0.00000 -0.00007 -0.00002 -0.00008 2.62731 R14 2.04745 0.00000 0.00002 -0.00001 0.00001 2.04745 R15 2.05032 0.00000 0.00002 -0.00001 0.00002 2.05033 R16 2.41246 0.00001 0.00001 0.00001 0.00002 2.41248 R17 2.76834 -0.00001 0.00002 -0.00007 -0.00005 2.76829 R18 2.06600 -0.00000 -0.00001 0.00001 -0.00000 2.06599 R19 2.64010 0.00001 0.00002 0.00001 0.00004 2.64013 R20 2.65625 -0.00000 -0.00000 0.00001 0.00001 2.65626 R21 2.65724 -0.00001 -0.00002 -0.00000 -0.00002 2.65722 R22 2.57431 -0.00000 -0.00001 0.00000 -0.00000 2.57431 R23 2.61510 0.00001 0.00000 0.00002 0.00002 2.61512 R24 2.59510 0.00001 0.00003 -0.00001 0.00002 2.59513 R25 2.64676 -0.00001 -0.00001 -0.00000 -0.00001 2.64674 R26 2.04348 -0.00000 0.00000 -0.00001 -0.00000 2.04347 R27 2.60590 0.00000 0.00001 0.00000 0.00001 2.60591 R28 2.04612 0.00000 0.00000 -0.00000 0.00000 2.04612 R29 2.04390 0.00000 0.00000 -0.00000 0.00000 2.04390 R30 2.68718 0.00001 0.00003 -0.00000 0.00002 2.68721 R31 2.06642 -0.00000 -0.00001 -0.00000 -0.00001 2.06641 R32 2.06639 0.00000 -0.00000 0.00001 0.00001 2.06640 R33 2.05537 0.00000 0.00000 0.00000 0.00001 2.05538 R34 1.82912 0.00000 0.00001 -0.00001 0.00000 1.82912 A1 1.94325 0.00000 0.00008 -0.00003 0.00005 1.94330 A2 1.94342 -0.00000 0.00014 -0.00003 0.00011 1.94354 A3 1.94282 -0.00000 -0.00022 0.00007 -0.00015 1.94267 A4 1.88300 0.00000 0.00027 0.00000 0.00027 1.88327 A5 1.87806 0.00000 -0.00036 0.00006 -0.00030 1.87776 A6 1.86995 -0.00000 0.00008 -0.00007 0.00002 1.86996 A7 2.10947 -0.00000 0.00012 0.00003 0.00015 2.10962 A8 2.11931 -0.00000 -0.00015 -0.00002 -0.00018 2.11913 A9 2.05414 0.00000 0.00001 -0.00000 0.00000 2.05414 A10 2.11789 0.00000 -0.00000 0.00001 0.00001 2.11790 A11 2.08440 -0.00000 -0.00008 0.00005 -0.00004 2.08436 A12 2.08084 -0.00000 0.00009 -0.00006 0.00003 2.08087 A13 2.10628 -0.00000 0.00001 -0.00002 -0.00001 2.10627 A14 2.10833 0.00001 0.00005 -0.00002 0.00003 2.10837 A15 2.06849 -0.00000 -0.00006 0.00004 -0.00003 2.06846 A16 2.06477 -0.00000 -0.00005 0.00005 0.00000 2.06477 A17 2.05968 -0.00000 0.00000 -0.00001 -0.00000 2.05967 A18 2.15785 0.00000 0.00005 -0.00004 0.00001 2.15786 A19 2.10230 0.00000 0.00003 -0.00002 0.00001 2.10231 A20 2.09043 -0.00000 -0.00003 0.00002 -0.00000 2.09043 A21 2.08996 -0.00000 0.00000 0.00000 0.00000 2.08997 A22 2.12037 -0.00000 0.00001 -0.00001 -0.00001 2.12036 A23 2.08371 0.00000 0.00006 -0.00002 0.00004 2.08375 A24 2.07907 -0.00000 -0.00006 0.00003 -0.00003 2.07904 A25 2.09549 -0.00001 0.00002 -0.00004 -0.00002 2.09547 A26 2.13052 0.00000 -0.00000 0.00000 0.00000 2.13052 A27 2.12543 -0.00000 -0.00002 0.00001 -0.00001 2.12542 A28 2.02713 0.00000 0.00003 -0.00002 0.00001 2.02714 A29 2.08998 -0.00000 -0.00002 0.00001 -0.00001 2.08998 A30 2.12400 0.00000 0.00001 0.00002 0.00002 2.12402 A31 2.06920 -0.00000 0.00001 -0.00003 -0.00002 2.06919 A32 2.10088 -0.00000 -0.00002 0.00003 0.00001 2.10089 A33 2.09990 -0.00000 0.00001 -0.00002 -0.00001 2.09988 A34 2.08241 0.00000 0.00001 -0.00001 0.00001 2.08242 A35 2.09960 0.00000 0.00002 -0.00002 0.00001 2.09961 A36 1.98434 0.00000 -0.00002 0.00003 0.00001 1.98435 A37 2.19925 -0.00000 -0.00001 -0.00001 -0.00002 2.19923 A38 2.08428 0.00000 -0.00000 -0.00000 -0.00000 2.08428 A39 2.10640 -0.00000 -0.00000 -0.00001 -0.00001 2.10639 A40 2.09250 0.00000 0.00001 0.00001 0.00002 2.09252 A41 2.10290 0.00000 -0.00000 0.00001 0.00001 2.10290 A42 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A43 2.09866 -0.00000 -0.00001 -0.00001 -0.00002 2.09864 A44 2.10951 0.00000 -0.00000 0.00001 0.00001 2.10951 A45 2.05743 -0.00000 -0.00000 -0.00000 -0.00001 2.05743 A46 2.11625 -0.00000 0.00001 -0.00000 0.00000 2.11625 A47 2.06376 0.00000 -0.00003 0.00004 0.00001 2.06377 A48 1.93770 -0.00000 -0.00003 0.00003 -0.00000 1.93770 A49 1.93767 -0.00000 -0.00000 -0.00003 -0.00003 1.93764 A50 1.85098 0.00000 -0.00003 0.00004 0.00001 1.85099 A51 1.91368 0.00000 0.00004 -0.00001 0.00002 1.91370 A52 1.91132 0.00000 0.00003 -0.00003 0.00001 1.91133 A53 1.91142 -0.00000 -0.00001 0.00000 -0.00001 1.91141 A54 1.87946 -0.00000 -0.00001 -0.00002 -0.00003 1.87944 D1 -2.98610 0.00000 0.02031 0.00022 0.02053 -2.96558 D2 0.18096 0.00000 0.02165 0.00003 0.02169 0.20265 D3 -0.88386 0.00000 0.02080 0.00018 0.02098 -0.86288 D4 2.28320 0.00000 0.02215 -0.00000 0.02214 2.30535 D5 1.20153 -0.00000 0.02085 0.00012 0.02098 1.22251 D6 -1.91459 -0.00000 0.02220 -0.00006 0.02214 -1.89245 D7 -3.11427 -0.00000 0.00173 -0.00027 0.00146 -3.11281 D8 0.01630 -0.00000 0.00185 -0.00026 0.00159 0.01789 D9 0.00278 0.00000 0.00043 -0.00009 0.00034 0.00311 D10 3.13335 0.00000 0.00055 -0.00009 0.00047 3.13382 D11 3.13016 0.00000 -0.00166 0.00021 -0.00145 3.12871 D12 -0.00236 0.00000 -0.00179 0.00026 -0.00153 -0.00388 D13 0.01326 -0.00000 -0.00036 0.00003 -0.00033 0.01294 D14 -3.11926 0.00000 -0.00049 0.00008 -0.00040 -3.11966 D15 -0.02984 0.00000 -0.00020 0.00008 -0.00012 -0.02996 D16 3.12557 0.00000 0.00016 0.00001 0.00018 3.12574 D17 3.12275 -0.00000 -0.00032 0.00007 -0.00025 3.12250 D18 -0.00502 0.00000 0.00004 0.00001 0.00005 -0.00498 D19 0.03999 -0.00000 -0.00011 -0.00001 -0.00012 0.03986 D20 3.13789 -0.00000 0.00012 -0.00001 0.00011 3.13800 D21 -3.11512 -0.00000 -0.00047 0.00006 -0.00041 -3.11552 D22 -0.01721 -0.00000 -0.00023 0.00006 -0.00017 -0.01739 D23 -0.02410 -0.00000 0.00018 -0.00005 0.00013 -0.02397 D24 3.08369 0.00000 0.00043 -0.00003 0.00039 3.08409 D25 -3.11937 -0.00000 -0.00007 -0.00005 -0.00012 -3.11948 D26 -0.01157 0.00000 0.00018 -0.00003 0.00015 -0.01142 D27 2.51165 0.00000 -0.00031 0.00039 0.00009 2.51174 D28 -0.67615 0.00000 -0.00006 0.00039 0.00033 -0.67581 D29 -0.00240 0.00000 0.00006 0.00003 0.00009 -0.00230 D30 3.13014 -0.00000 0.00019 -0.00002 0.00017 3.13032 D31 -3.11020 -0.00000 -0.00019 0.00002 -0.00017 -3.11037 D32 0.02234 -0.00000 -0.00006 -0.00003 -0.00009 0.02225 D33 3.09198 0.00000 -0.00003 0.00011 0.00008 3.09205 D34 -0.06569 0.00000 0.00000 0.00001 0.00001 -0.06568 D35 3.12079 0.00000 0.00042 -0.00015 0.00026 3.12105 D36 -0.02192 0.00000 0.00045 -0.00017 0.00028 -0.02164 D37 -0.00558 0.00000 0.00038 -0.00006 0.00032 -0.00526 D38 3.13490 0.00000 0.00042 -0.00008 0.00033 3.13523 D39 3.14093 -0.00000 -0.00000 -0.00001 -0.00002 3.14092 D40 0.00011 -0.00000 0.00003 -0.00001 0.00002 0.00013 D41 0.00042 -0.00000 -0.00004 0.00001 -0.00003 0.00039 D42 -3.14041 -0.00000 -0.00001 0.00001 0.00000 -3.14040 D43 3.14103 -0.00000 -0.00002 0.00001 -0.00001 3.14102 D44 0.00037 -0.00000 -0.00004 0.00001 -0.00003 0.00034 D45 -0.00166 -0.00000 0.00002 -0.00001 0.00000 -0.00165 D46 3.14086 -0.00000 -0.00000 -0.00001 -0.00002 3.14085 D47 0.00081 0.00000 0.00003 0.00001 0.00004 0.00085 D48 -3.14118 0.00000 0.00005 -0.00000 0.00004 -3.14113 D49 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D50 -0.00035 0.00000 0.00002 -0.00001 0.00001 -0.00033 D51 -3.13987 -0.00000 0.00005 -0.00004 0.00000 -3.13987 D52 0.00248 -0.00000 0.00007 -0.00004 0.00003 0.00252 D53 -0.00082 -0.00000 -0.00001 -0.00002 -0.00003 -0.00085 D54 3.14139 -0.00000 -0.00006 -0.00003 -0.00008 3.14131 D55 3.14122 -0.00000 -0.00003 -0.00000 -0.00003 3.14119 D56 0.00025 -0.00000 -0.00007 -0.00002 -0.00009 0.00016 D57 -3.13864 0.00000 0.00027 -0.00004 0.00024 -3.13840 D58 0.00253 0.00000 0.00029 -0.00005 0.00024 0.00277 D59 -0.00041 0.00000 -0.00001 0.00001 -0.00000 -0.00041 D60 -3.14101 -0.00000 -0.00003 0.00002 -0.00001 -3.14102 D61 3.14056 0.00000 0.00003 0.00002 0.00006 3.14062 D62 -0.00003 0.00000 0.00002 0.00003 0.00005 0.00002 D63 0.00167 0.00000 0.00001 0.00001 0.00001 0.00169 D64 -3.14088 0.00000 0.00003 0.00001 0.00003 -3.14085 D65 -3.14093 0.00000 0.00002 -0.00000 0.00002 -3.14091 D66 -0.00030 0.00000 0.00004 -0.00000 0.00004 -0.00025 D67 -1.06849 0.00000 -0.00016 0.00014 -0.00002 -1.06851 D68 1.06508 0.00000 -0.00014 0.00013 -0.00001 1.06507 D69 3.13994 -0.00000 -0.00017 0.00014 -0.00004 3.13990 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.041414 0.001800 NO RMS Displacement 0.005723 0.001200 NO Predicted change in Energy=-1.958926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785421 -0.278449 -0.316360 2 6 0 0.398355 -0.148753 1.135168 3 6 0 1.148690 -0.773817 2.136760 4 6 0 0.782733 -0.689158 3.470478 5 6 0 -0.335593 0.058863 3.858406 6 6 0 -1.099171 0.676319 2.861429 7 6 0 -0.732470 0.568452 1.524690 8 1 0 -1.346058 1.047011 0.768585 9 1 0 -1.999402 1.216073 3.130035 10 7 0 -0.658219 0.102719 5.224682 11 6 0 -1.127049 1.173936 5.737001 12 6 0 -1.535299 1.250351 7.141802 13 6 0 -2.019243 2.454801 7.658506 14 6 0 -2.415526 2.542703 9.004783 15 6 0 -2.328956 1.436459 9.831705 16 6 0 -1.844075 0.228034 9.315691 17 6 0 -1.455668 0.136654 7.995694 18 1 0 -1.080128 -0.790405 7.584167 19 1 0 -1.777881 -0.636114 9.964720 20 1 0 -2.631717 1.497067 10.868045 21 8 0 -2.868787 3.787540 9.366495 22 6 0 -3.291273 3.985800 10.709742 23 1 0 -4.134429 3.334486 10.955947 24 1 0 -2.470722 3.805406 11.409654 25 1 0 -3.603786 5.025460 10.776416 26 8 0 -2.112880 3.556273 6.862416 27 1 0 -2.464583 4.279404 7.401183 28 1 0 -1.232834 2.092660 5.153897 29 1 0 1.362011 -1.188808 4.237380 30 1 0 2.030029 -1.345399 1.864421 31 1 0 0.210451 0.404925 -0.943267 32 1 0 1.845900 -0.060470 -0.466532 33 1 0 0.609302 -1.293514 -0.685736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507837 0.000000 3 C 2.528863 1.398890 0.000000 4 C 3.809045 2.427644 1.385603 0.000000 5 C 4.335795 2.828040 2.420850 1.400242 0.000000 6 C 3.815968 2.429672 2.771447 2.403545 1.399381 7 C 2.531935 1.394588 2.390623 2.768305 2.421451 8 H 2.734438 2.146441 3.378030 3.853084 3.397715 9 H 4.676160 3.404627 3.854444 3.389112 2.153583 10 N 5.738687 4.231278 3.683544 2.404297 1.404536 11 C 6.512307 5.025259 4.683424 3.500787 2.323555 12 C 7.959092 6.463448 6.029220 4.755374 3.693186 13 C 8.884553 7.428137 7.137889 5.939287 4.797495 14 C 10.251276 8.780245 8.418591 7.162564 6.081182 15 C 10.752836 9.250994 8.728775 7.393651 6.446051 16 C 9.997358 8.490666 7.842028 6.473629 5.664459 17 C 8.618876 7.112360 6.476013 5.115660 4.286930 18 H 8.133923 6.647347 5.885758 4.516962 3.893184 19 H 10.601842 9.106839 8.358274 6.981027 6.312706 20 H 11.828787 10.325646 9.781806 8.435760 7.515029 21 O 11.119496 9.691407 9.445379 8.254541 7.117525 22 C 12.505126 11.062565 10.763979 9.532035 8.431944 23 H 12.818858 11.363397 11.071023 9.818373 8.691142 24 H 12.836656 11.376821 10.957007 9.685897 8.695787 25 H 13.055507 11.650891 11.439462 10.260367 9.121789 26 O 8.639448 7.268761 7.191616 6.157394 4.941124 27 H 9.533993 8.189502 8.142784 7.119138 5.907355 28 H 6.294380 4.882099 4.794941 3.825561 2.572872 29 H 4.679504 3.410875 2.151820 1.083214 2.140599 30 H 2.728229 2.150844 1.085188 2.136778 3.397660 31 H 1.091147 2.159110 3.428745 4.583194 4.844996 32 H 1.093015 2.160699 2.787847 4.126211 4.845435 33 H 1.094447 2.161173 2.920190 4.203503 4.834354 6 7 8 9 10 6 C 0.000000 7 C 1.390315 0.000000 8 H 2.139711 1.084990 0.000000 9 H 1.083466 2.145149 2.455990 0.000000 10 N 2.471522 3.729928 4.606692 2.725046 0.000000 11 C 2.918444 4.273859 4.974860 2.749372 1.276627 12 C 4.340658 5.715021 6.379267 4.038668 2.400349 13 C 5.198219 6.545059 7.064423 4.694880 3.648037 14 C 6.554157 7.917205 8.438946 6.037033 4.830198 15 C 7.118633 8.503453 9.124577 6.713387 5.078867 16 C 6.512552 7.877261 8.600684 6.265995 4.261257 17 C 5.174843 6.525592 7.285044 5.013525 2.883675 18 H 4.945291 6.219697 7.063921 4.970947 2.557900 19 H 7.255334 8.589411 9.358861 7.084673 4.926204 20 H 8.193182 9.579549 10.190906 7.768886 6.138929 21 O 7.424765 8.741870 9.151681 6.801596 5.968177 22 C 8.795112 10.128718 10.547367 8.172654 7.217837 23 H 9.044328 10.400620 10.806938 8.383968 7.441489 24 H 9.205678 10.545706 11.050157 8.687859 7.432963 25 H 9.372040 10.663199 11.003730 8.692101 7.983200 26 O 5.032856 6.270879 6.634696 4.406822 4.089651 27 H 5.954489 7.162720 7.462629 5.276656 5.044284 28 H 2.698017 3.967961 4.509674 2.334962 2.072452 29 H 3.380734 3.851429 4.936098 4.278874 2.593094 30 H 3.856587 3.377816 4.280472 4.939558 4.540383 31 H 4.032924 2.647008 2.401131 4.704593 6.236145 32 H 4.504622 3.317905 3.597307 5.417675 6.219900 33 H 4.402443 3.186417 3.378837 5.259608 6.203960 11 12 13 14 15 11 C 0.000000 12 C 1.464914 0.000000 13 C 2.475643 1.397099 0.000000 14 C 3.769893 2.432215 1.406140 0.000000 15 C 4.275524 2.810713 2.419863 1.383861 0.000000 16 C 3.770395 2.422038 2.781265 2.404352 1.400596 17 C 2.507117 1.405630 2.409382 2.780047 2.413102 18 H 2.696824 2.137184 3.379176 3.861483 3.401459 19 H 4.644725 3.403890 3.864019 3.381264 2.148705 20 H 5.356870 3.892029 3.404926 2.147519 1.081359 21 O 4.799772 3.628331 2.327047 1.373282 2.456710 22 C 6.108895 4.826626 3.643083 2.399239 2.862891 23 H 6.399196 5.064267 4.015093 2.718196 2.850642 24 H 6.396022 5.061412 4.012366 2.716776 2.849901 25 H 6.809124 5.633871 4.340555 3.273335 3.924105 26 O 2.813175 2.393519 1.362265 2.389279 3.654720 27 H 3.768612 3.178995 1.895710 2.364333 3.742749 28 H 1.093277 2.180077 2.650029 4.053471 4.849121 29 H 3.745242 4.772794 6.034308 7.135971 7.198037 30 H 5.595629 6.877516 8.025556 9.266341 9.498268 31 H 6.856111 8.314489 9.119431 10.508546 11.118124 32 H 6.988991 8.428374 9.342492 10.707103 11.212667 33 H 7.096110 8.505346 9.517642 10.852295 11.256229 16 17 18 19 20 16 C 0.000000 17 C 1.378986 0.000000 18 H 2.149188 1.081584 0.000000 19 H 1.082762 2.139640 2.485498 0.000000 20 H 2.154211 3.388837 4.292297 2.468905 0.000000 21 O 3.704416 4.147888 5.228153 4.595288 2.749022 22 C 4.261286 5.054842 6.121316 4.920112 2.579509 23 H 4.193591 5.115173 6.141041 4.722448 2.375285 24 H 4.192250 5.113238 6.139185 4.721755 2.376487 25 H 5.314658 6.020569 7.098140 6.003848 3.660993 26 O 4.143427 3.661972 4.525607 5.226148 4.533717 27 H 4.523711 4.305082 5.258628 5.586197 4.448423 28 H 4.601193 3.457084 3.773805 5.557635 5.912960 29 H 6.170548 4.880684 4.162181 6.554907 8.193259 30 H 8.544343 7.206876 6.534263 8.978759 10.529802 31 H 10.464157 9.096864 8.706982 11.136490 12.197450 32 H 10.459016 9.085618 8.596988 11.057765 12.286074 33 H 10.409741 9.037516 8.455684 10.934488 12.319960 21 22 23 24 25 21 O 0.000000 22 C 1.422010 0.000000 23 H 2.081697 1.093498 0.000000 24 H 2.081652 1.093492 1.787607 0.000000 25 H 2.015079 1.087659 1.781349 1.781391 0.000000 26 O 2.625889 4.046606 4.570869 4.568096 4.438548 27 H 2.065856 3.422890 4.039505 4.036403 3.639584 28 H 4.826484 6.220013 6.604936 6.603058 6.770188 29 H 8.304909 9.503740 9.788267 9.543245 10.297341 30 H 10.326015 11.617988 11.939754 11.743042 12.318740 31 H 11.278962 12.683743 13.001985 13.089944 13.162397 32 H 11.563904 12.948820 13.332782 13.214462 13.489611 33 H 11.788197 13.150763 13.395901 13.482730 13.749926 26 27 28 29 30 26 O 0.000000 27 H 0.967928 0.000000 28 H 2.415716 3.368880 0.000000 29 H 6.440611 7.386055 4.282669 0.000000 30 H 8.134497 9.082714 5.769504 2.470163 0.000000 31 H 8.732557 9.581088 6.488985 5.541226 3.775924 32 H 9.081092 9.965727 6.760457 4.861490 2.668012 33 H 9.375783 10.290989 6.997210 4.981427 2.919667 31 32 33 31 H 0.000000 32 H 1.765944 0.000000 33 H 1.763548 1.760007 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.539609 -0.728297 -0.055904 2 6 0 5.082251 -0.342634 -0.025154 3 6 0 4.640924 0.843606 -0.620939 4 6 0 3.309633 1.224259 -0.569331 5 6 0 2.357079 0.409006 0.054111 6 6 0 2.792432 -0.772834 0.664021 7 6 0 4.134153 -1.134742 0.621800 8 1 0 4.449702 -2.050347 1.110984 9 1 0 2.084587 -1.394366 1.199327 10 7 0 1.024269 0.851474 0.077808 11 6 0 0.069493 0.011479 -0.034384 12 6 0 -1.336091 0.416344 0.045577 13 6 0 -2.342794 -0.540057 -0.108475 14 6 0 -3.696215 -0.166111 -0.033347 15 6 0 -4.044270 1.153990 0.193065 16 6 0 -3.036586 2.114358 0.347783 17 6 0 -1.707950 1.752101 0.276376 18 1 0 -0.919826 2.483317 0.394718 19 1 0 -3.311669 3.146427 0.525370 20 1 0 -5.083077 1.448566 0.251740 21 8 0 -4.568330 -1.213205 -0.203382 22 6 0 -5.963329 -0.942676 -0.149488 23 1 0 -6.247441 -0.540293 0.826783 24 1 0 -6.257624 -0.242008 -0.935732 25 1 0 -6.461067 -1.896682 -0.308020 26 8 0 -2.022884 -1.845192 -0.332183 27 1 0 -2.850221 -2.341318 -0.411281 28 1 0 0.255433 -1.051321 -0.210838 29 1 0 2.980081 2.151950 -1.021146 30 1 0 5.356188 1.484939 -1.125639 31 1 0 6.686875 -1.752126 0.291501 32 1 0 6.949767 -0.654050 -1.066320 33 1 0 7.138094 -0.072586 0.584152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484590 0.1477777 0.1365059 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7284571395 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.51D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000195 0.000006 0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. SCF Done: E(RB3LYP) = -786.046718912 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0041 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 0.000000078 -0.000000859 0.000005011 2 6 0.000009529 -0.000012234 0.000007449 3 6 -0.000005886 0.000005624 -0.000010125 4 6 -0.000006593 0.000004462 0.000007800 5 6 0.000010922 -0.000008414 0.000005898 6 6 0.000001889 0.000000851 -0.000016571 7 6 -0.000003380 0.000003146 0.000009620 8 1 -0.000000893 0.000000388 -0.000004031 9 1 0.000000815 -0.000000509 -0.000000513 10 7 0.000001831 -0.000002153 -0.000005686 11 6 -0.000000436 0.000003070 0.000001758 12 6 0.000001672 -0.000008725 0.000002153 13 6 -0.000002915 0.000006211 0.000004001 14 6 0.000002181 -0.000004035 -0.000003752 15 6 0.000000043 -0.000004033 -0.000001062 16 6 -0.000002174 0.000003089 0.000005283 17 6 0.000001263 0.000004679 -0.000007872 18 1 -0.000000206 -0.000000483 0.000000470 19 1 0.000000253 -0.000000486 -0.000000476 20 1 0.000001397 -0.000000017 0.000000366 21 8 -0.000000129 0.000003427 -0.000004135 22 6 -0.000000496 -0.000001775 0.000005929 23 1 0.000000601 -0.000000249 -0.000000679 24 1 -0.000000337 0.000000501 -0.000000434 25 1 0.000000643 -0.000000750 -0.000001088 26 8 0.000000925 -0.000001114 0.000001869 27 1 -0.000000521 0.000000469 -0.000000441 28 1 -0.000000453 -0.000000397 0.000000565 29 1 -0.000000295 0.000000231 0.000000163 30 1 -0.000002455 0.000000780 0.000001933 31 1 -0.000003608 0.000005360 -0.000008345 32 1 -0.000003007 0.000000222 0.000002407 33 1 -0.000000259 0.000003718 0.000002531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016571 RMS 0.000004345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012076 RMS 0.000002519 Search for a local minimum. Step number 53 out of a maximum of 167 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 34 35 36 37 38 39 41 47 48 40 49 50 51 52 53 DE= -2.47D-08 DEPred=-1.96D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.26D-02 DXMaxT set to 1.39D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 0 ITU= 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00301 0.00425 0.00771 0.01228 Eigenvalues --- 0.01395 0.02072 0.02231 0.02521 0.02643 Eigenvalues --- 0.02687 0.02752 0.02761 0.02788 0.02820 Eigenvalues --- 0.02833 0.02848 0.02851 0.02864 0.02874 Eigenvalues --- 0.02881 0.02889 0.02899 0.03065 0.03432 Eigenvalues --- 0.04574 0.06446 0.06836 0.10180 0.10607 Eigenvalues --- 0.14131 0.15002 0.15374 0.15765 0.15885 Eigenvalues --- 0.15989 0.16004 0.16009 0.16020 0.16096 Eigenvalues --- 0.16136 0.16166 0.16636 0.16748 0.16912 Eigenvalues --- 0.19943 0.20251 0.21745 0.22070 0.22355 Eigenvalues --- 0.23060 0.23263 0.24141 0.24449 0.24961 Eigenvalues --- 0.25292 0.25579 0.25939 0.31154 0.31278 Eigenvalues --- 0.31754 0.31985 0.32093 0.32335 0.32473 Eigenvalues --- 0.32673 0.32969 0.33044 0.33208 0.33240 Eigenvalues --- 0.33260 0.33268 0.33994 0.34662 0.34842 Eigenvalues --- 0.39047 0.40427 0.43501 0.47382 0.49745 Eigenvalues --- 0.50156 0.50360 0.51511 0.52376 0.53456 Eigenvalues --- 0.53876 0.54789 0.55277 0.56441 0.57267 Eigenvalues --- 0.57429 0.58332 0.80767 Eigenvalue 1 is 8.47D-06 Eigenvector: D6 D4 D2 D5 D3 1 0.42207 0.42074 0.41245 0.39982 0.39849 D1 D8 D12 D7 D11 1 0.39020 0.03002 -0.02946 0.02754 -0.02724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 RFO step: Lambda=-2.74571994D-09. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.30430 -0.42253 0.11109 0.00714 0.00000 Iteration 1 RMS(Cart)= 0.00116741 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84940 -0.00000 0.00000 -0.00002 -0.00001 2.84939 R2 2.06197 0.00001 0.00001 0.00002 0.00003 2.06200 R3 2.06550 -0.00000 -0.00003 -0.00001 -0.00004 2.06546 R4 2.06820 -0.00000 0.00002 -0.00001 0.00001 2.06822 R5 2.64352 -0.00001 -0.00001 -0.00004 -0.00005 2.64346 R6 2.63539 -0.00000 0.00003 -0.00000 0.00003 2.63542 R7 2.61841 0.00000 0.00002 0.00001 0.00003 2.61844 R8 2.05071 -0.00000 -0.00000 -0.00001 -0.00001 2.05070 R9 2.64607 -0.00001 -0.00001 -0.00003 -0.00004 2.64603 R10 2.04698 0.00000 0.00000 -0.00000 -0.00000 2.04698 R11 2.64445 0.00001 0.00002 0.00003 0.00005 2.64449 R12 2.65419 -0.00000 0.00002 -0.00004 -0.00002 2.65417 R13 2.62731 -0.00001 -0.00001 -0.00005 -0.00006 2.62726 R14 2.04745 -0.00000 -0.00000 0.00000 -0.00000 2.04745 R15 2.05033 0.00000 0.00000 0.00001 0.00001 2.05035 R16 2.41248 0.00000 0.00000 0.00000 0.00001 2.41248 R17 2.76829 -0.00000 -0.00002 0.00002 0.00000 2.76829 R18 2.06599 -0.00000 0.00000 -0.00001 -0.00000 2.06599 R19 2.64013 0.00000 0.00000 0.00000 0.00001 2.64014 R20 2.65626 -0.00001 0.00000 -0.00002 -0.00001 2.65624 R21 2.65722 -0.00000 -0.00000 -0.00001 -0.00001 2.65721 R22 2.57431 -0.00000 0.00000 -0.00000 -0.00000 2.57431 R23 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61512 R24 2.59513 0.00000 -0.00000 0.00001 0.00001 2.59513 R25 2.64674 -0.00000 0.00000 -0.00001 -0.00001 2.64674 R26 2.04347 -0.00000 -0.00000 0.00000 0.00000 2.04347 R27 2.60591 0.00000 -0.00000 0.00001 0.00001 2.60591 R28 2.04612 -0.00000 -0.00000 0.00000 0.00000 2.04612 R29 2.04390 0.00000 -0.00000 0.00000 -0.00000 2.04390 R30 2.68721 0.00000 0.00000 0.00001 0.00001 2.68722 R31 2.06641 -0.00000 -0.00000 -0.00000 -0.00000 2.06641 R32 2.06640 -0.00000 0.00000 -0.00001 -0.00000 2.06640 R33 2.05538 -0.00000 0.00000 -0.00000 -0.00000 2.05538 R34 1.82912 0.00000 -0.00000 0.00000 0.00000 1.82912 A1 1.94330 0.00001 0.00002 0.00002 0.00004 1.94334 A2 1.94354 -0.00000 0.00001 -0.00000 0.00000 1.94354 A3 1.94267 -0.00000 -0.00003 -0.00001 -0.00004 1.94263 A4 1.88327 -0.00000 0.00006 -0.00001 0.00005 1.88332 A5 1.87776 -0.00000 -0.00005 -0.00002 -0.00007 1.87769 A6 1.86996 0.00000 -0.00001 0.00002 0.00001 1.86998 A7 2.10962 0.00001 0.00003 0.00004 0.00006 2.10969 A8 2.11913 -0.00001 -0.00003 -0.00004 -0.00008 2.11905 A9 2.05414 0.00000 0.00000 0.00001 0.00001 2.05415 A10 2.11790 0.00000 0.00000 0.00000 0.00000 2.11790 A11 2.08436 0.00000 0.00000 -0.00000 0.00000 2.08436 A12 2.08087 -0.00000 -0.00001 0.00000 -0.00001 2.08087 A13 2.10627 -0.00000 -0.00001 0.00000 -0.00000 2.10627 A14 2.10837 0.00000 0.00000 0.00001 0.00001 2.10838 A15 2.06846 0.00000 0.00000 -0.00001 -0.00001 2.06846 A16 2.06477 -0.00000 0.00001 -0.00002 -0.00001 2.06476 A17 2.05967 -0.00000 0.00000 -0.00001 -0.00001 2.05966 A18 2.15786 0.00000 -0.00001 0.00002 0.00002 2.15788 A19 2.10231 0.00000 0.00000 0.00001 0.00001 2.10232 A20 2.09043 -0.00000 0.00000 -0.00001 -0.00001 2.09042 A21 2.08997 -0.00000 -0.00000 0.00000 -0.00000 2.08996 A22 2.12036 -0.00000 -0.00001 -0.00000 -0.00001 2.12035 A23 2.08375 -0.00000 0.00000 -0.00001 -0.00001 2.08374 A24 2.07904 0.00000 0.00001 0.00001 0.00002 2.07906 A25 2.09547 0.00000 -0.00000 0.00003 0.00003 2.09550 A26 2.13052 -0.00000 0.00000 -0.00001 -0.00001 2.13052 A27 2.12542 0.00000 0.00000 0.00001 0.00001 2.12543 A28 2.02714 0.00000 -0.00000 0.00000 -0.00000 2.02714 A29 2.08998 -0.00000 0.00000 -0.00001 -0.00000 2.08997 A30 2.12402 -0.00000 0.00000 -0.00001 -0.00000 2.12402 A31 2.06919 0.00000 -0.00001 0.00001 0.00000 2.06919 A32 2.10089 -0.00000 0.00001 -0.00001 -0.00001 2.10088 A33 2.09988 0.00000 -0.00001 0.00001 0.00000 2.09989 A34 2.08242 0.00000 -0.00000 0.00000 0.00000 2.08242 A35 2.09961 0.00000 -0.00000 0.00001 0.00001 2.09961 A36 1.98435 -0.00000 0.00001 -0.00002 -0.00001 1.98434 A37 2.19923 0.00000 -0.00000 0.00001 0.00000 2.19923 A38 2.08428 -0.00000 -0.00000 -0.00000 -0.00000 2.08428 A39 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 A40 2.09252 0.00000 0.00000 -0.00000 -0.00000 2.09252 A41 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A42 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A43 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A44 2.10951 -0.00000 0.00000 -0.00000 -0.00000 2.10951 A45 2.05743 0.00000 -0.00000 0.00001 0.00001 2.05743 A46 2.11625 -0.00000 0.00000 -0.00001 -0.00000 2.11624 A47 2.06377 -0.00000 0.00001 -0.00002 -0.00001 2.06376 A48 1.93770 -0.00000 0.00001 -0.00001 -0.00001 1.93769 A49 1.93764 0.00000 -0.00001 0.00001 0.00000 1.93765 A50 1.85099 -0.00000 0.00001 -0.00003 -0.00002 1.85097 A51 1.91370 0.00000 -0.00000 0.00002 0.00002 1.91372 A52 1.91133 0.00000 -0.00001 0.00002 0.00001 1.91134 A53 1.91141 0.00000 -0.00000 -0.00000 -0.00000 1.91140 A54 1.87944 0.00000 -0.00001 0.00002 0.00001 1.87944 D1 -2.96558 0.00000 0.00400 0.00000 0.00400 -2.96158 D2 0.20265 -0.00000 0.00418 -0.00001 0.00417 0.20682 D3 -0.86288 0.00000 0.00409 0.00000 0.00409 -0.85879 D4 2.30535 0.00000 0.00427 -0.00001 0.00426 2.30961 D5 1.22251 -0.00000 0.00406 0.00002 0.00408 1.22659 D6 -1.89245 -0.00000 0.00425 0.00001 0.00426 -1.88819 D7 -3.11281 -0.00000 0.00023 -0.00000 0.00022 -3.11259 D8 0.01789 -0.00000 0.00025 0.00000 0.00026 0.01815 D9 0.00311 -0.00000 0.00005 0.00000 0.00005 0.00317 D10 3.13382 -0.00000 0.00007 0.00001 0.00008 3.13390 D11 3.12871 0.00000 -0.00023 0.00001 -0.00023 3.12849 D12 -0.00388 0.00000 -0.00025 0.00001 -0.00024 -0.00412 D13 0.01294 0.00000 -0.00005 -0.00000 -0.00006 0.01288 D14 -3.11966 0.00000 -0.00007 0.00000 -0.00007 -3.11973 D15 -0.02996 0.00000 -0.00001 -0.00001 -0.00002 -0.02998 D16 3.12574 0.00000 0.00003 0.00001 0.00004 3.12579 D17 3.12250 0.00000 -0.00003 -0.00002 -0.00005 3.12245 D18 -0.00498 -0.00000 0.00000 0.00000 0.00001 -0.00497 D19 0.03986 -0.00000 -0.00003 0.00002 -0.00001 0.03985 D20 3.13800 0.00000 0.00002 0.00003 0.00004 3.13805 D21 -3.11552 0.00000 -0.00006 -0.00000 -0.00007 -3.11559 D22 -0.01739 0.00000 -0.00002 0.00001 -0.00001 -0.01740 D23 -0.02397 -0.00000 0.00002 -0.00001 0.00001 -0.02396 D24 3.08409 -0.00000 0.00007 -0.00001 0.00006 3.08414 D25 -3.11948 -0.00000 -0.00003 -0.00002 -0.00005 -3.11953 D26 -0.01142 -0.00000 0.00002 -0.00002 -0.00000 -0.01143 D27 2.51174 0.00000 0.00007 0.00006 0.00012 2.51186 D28 -0.67581 0.00000 0.00012 0.00007 0.00018 -0.67563 D29 -0.00230 0.00000 0.00002 0.00001 0.00003 -0.00227 D30 3.13032 0.00000 0.00004 0.00000 0.00004 3.13036 D31 -3.11037 -0.00000 -0.00003 0.00001 -0.00002 -3.11039 D32 0.02225 -0.00000 -0.00001 0.00000 -0.00001 0.02224 D33 3.09205 0.00000 0.00004 -0.00002 0.00003 3.09208 D34 -0.06568 0.00000 0.00001 0.00002 0.00003 -0.06565 D35 3.12105 0.00000 0.00015 0.00001 0.00016 3.12121 D36 -0.02164 0.00000 0.00016 0.00001 0.00017 -0.02147 D37 -0.00526 0.00000 0.00018 -0.00003 0.00016 -0.00511 D38 3.13523 0.00000 0.00019 -0.00002 0.00017 3.13540 D39 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D40 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D41 0.00039 -0.00000 -0.00001 -0.00000 -0.00001 0.00038 D42 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D43 3.14102 -0.00000 -0.00001 -0.00001 -0.00002 3.14100 D44 0.00034 -0.00000 -0.00001 -0.00001 -0.00001 0.00032 D45 -0.00165 -0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D46 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D47 0.00085 0.00000 0.00001 0.00001 0.00002 0.00087 D48 -3.14113 0.00000 0.00001 0.00000 0.00001 -3.14112 D49 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D50 -0.00033 0.00000 -0.00000 0.00001 0.00000 -0.00033 D51 -3.13987 -0.00000 -0.00000 -0.00003 -0.00003 -3.13990 D52 0.00252 -0.00000 0.00001 -0.00003 -0.00002 0.00250 D53 -0.00085 -0.00000 -0.00001 -0.00001 -0.00001 -0.00086 D54 3.14131 -0.00000 -0.00002 -0.00002 -0.00004 3.14127 D55 3.14119 -0.00000 -0.00000 -0.00000 -0.00001 3.14118 D56 0.00016 -0.00000 -0.00001 -0.00002 -0.00003 0.00013 D57 -3.13840 -0.00000 0.00001 -0.00007 -0.00006 -3.13846 D58 0.00277 0.00000 0.00001 -0.00007 -0.00006 0.00271 D59 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D60 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D61 3.14062 0.00000 0.00001 0.00002 0.00003 3.14064 D62 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 D63 0.00169 0.00000 0.00000 0.00001 0.00001 0.00169 D64 -3.14085 0.00000 0.00000 0.00000 0.00001 -3.14084 D65 -3.14091 0.00000 0.00001 0.00001 0.00001 -3.14089 D66 -0.00025 0.00000 0.00001 0.00000 0.00001 -0.00024 D67 -1.06851 -0.00000 0.00005 0.00001 0.00006 -1.06845 D68 1.06507 0.00000 0.00005 0.00003 0.00007 1.06515 D69 3.13990 0.00000 0.00005 0.00001 0.00006 3.13997 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-2.533437D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785271 -0.278595 -0.316377 2 6 0 0.398440 -0.148716 1.135189 3 6 0 1.148723 -0.773809 2.136762 4 6 0 0.782757 -0.689150 3.470494 5 6 0 -0.335510 0.058919 3.858415 6 6 0 -1.099039 0.676455 2.861416 7 6 0 -0.732338 0.568596 1.524707 8 1 0 -1.345855 1.047239 0.768590 9 1 0 -1.999211 1.216304 3.130025 10 7 0 -0.658105 0.102812 5.224686 11 6 0 -1.127004 1.174002 5.737002 12 6 0 -1.535183 1.250410 7.141824 13 6 0 -2.019387 2.454782 7.658479 14 6 0 -2.415597 2.542671 9.004772 15 6 0 -2.328685 1.436510 9.831770 16 6 0 -1.843543 0.228173 9.315807 17 6 0 -1.455215 0.136795 7.995782 18 1 0 -1.079480 -0.790203 7.584296 19 1 0 -1.777074 -0.635913 9.964892 20 1 0 -2.631358 1.497122 10.868136 21 8 0 -2.869151 3.787424 9.366423 22 6 0 -3.291665 3.985640 10.709675 23 1 0 -4.134619 3.334089 10.955931 24 1 0 -2.471042 3.805549 11.409579 25 1 0 -3.604481 5.025213 10.776275 26 8 0 -2.113354 3.556175 6.862321 27 1 0 -2.465220 4.279254 7.401054 28 1 0 -1.232905 2.092704 5.153887 29 1 0 1.362024 -1.188799 4.237406 30 1 0 2.030053 -1.345399 1.864431 31 1 0 0.213211 0.407692 -0.942794 32 1 0 1.846653 -0.064857 -0.466114 33 1 0 0.605028 -1.292583 -0.686744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507830 0.000000 3 C 2.528878 1.398861 0.000000 4 C 3.809062 2.427636 1.385619 0.000000 5 C 4.335776 2.828029 2.420841 1.400218 0.000000 6 C 3.815902 2.429651 2.771429 2.403541 1.399405 7 C 2.531889 1.394603 2.390617 2.768307 2.421453 8 H 2.734353 2.146454 3.378021 3.853093 3.397733 9 H 4.676083 3.404611 3.854427 3.389103 2.153600 10 N 5.738657 4.231257 3.683526 2.404262 1.404525 11 C 6.512314 5.025261 4.683442 3.500797 2.323567 12 C 7.959091 6.463444 6.029217 4.755355 3.693189 13 C 8.884581 7.428149 7.137932 5.939321 4.797508 14 C 10.251289 8.780245 8.418609 7.162567 6.081182 15 C 10.752823 9.250982 8.728747 7.393601 6.446044 16 C 9.997322 8.490644 7.841958 6.473532 5.664445 17 C 8.618835 7.112333 6.475941 5.115558 4.286912 18 H 8.133859 6.647310 5.885642 4.516802 3.893159 19 H 10.601782 9.106803 8.358165 6.980886 6.312683 20 H 11.828772 10.325633 9.781770 8.435702 7.515020 21 O 11.119529 9.691417 9.445431 8.254582 7.117531 22 C 12.505156 11.062574 10.764025 9.532067 8.431948 23 H 12.818804 11.363341 11.070965 9.818289 8.691071 24 H 12.836738 11.376872 10.957115 9.686000 8.695851 25 H 13.055544 11.650898 11.439527 10.260420 9.121789 26 O 8.639513 7.268794 7.191718 6.157494 4.941152 27 H 9.534066 8.189537 8.142898 7.119248 5.907384 28 H 6.294433 4.882129 4.795007 3.825626 2.572907 29 H 4.679536 3.410867 2.151841 1.083214 2.140574 30 H 2.728274 2.150815 1.085183 2.136785 3.397641 31 H 1.091165 2.159147 3.428526 4.583073 4.845033 32 H 1.092994 2.160677 2.786518 4.125349 4.845483 33 H 1.094455 2.161146 2.921800 4.204563 4.834215 6 7 8 9 10 6 C 0.000000 7 C 1.390285 0.000000 8 H 2.139701 1.084996 0.000000 9 H 1.083466 2.145120 2.455979 0.000000 10 N 2.471545 3.729920 4.606705 2.725075 0.000000 11 C 2.918447 4.273840 4.974845 2.749339 1.276630 12 C 4.340685 5.715018 6.379282 4.038690 2.400347 13 C 5.198202 6.545024 7.064375 4.694798 3.648041 14 C 6.554153 7.917178 8.438919 6.036992 4.830191 15 C 7.118676 8.503463 9.124622 6.713451 5.078859 16 C 6.512635 7.877303 8.600784 6.266142 4.261250 17 C 5.174921 6.525627 7.285134 5.013667 2.883663 18 H 4.945408 6.219763 7.064064 4.971167 2.557888 19 H 7.255440 8.589472 9.359002 7.084875 4.926191 20 H 8.193232 9.579566 10.190963 7.768965 6.138921 21 O 7.424726 8.741815 9.151600 6.801479 5.968173 22 C 8.795083 10.128671 10.547300 8.172560 7.217832 23 H 9.044277 10.400550 10.806887 8.383900 7.441403 24 H 9.205690 10.545693 11.050112 8.687797 7.433028 25 H 9.371976 10.663120 11.003609 8.691939 7.983189 26 O 5.032779 6.270802 6.634559 4.406593 4.089660 27 H 5.954404 7.162633 7.462471 5.276411 5.044295 28 H 2.697982 3.967924 4.509610 2.334806 2.072457 29 H 3.380733 3.851431 4.936108 4.278868 2.593049 30 H 3.856564 3.377809 4.280460 4.939536 4.540354 31 H 4.033143 2.647360 2.401779 4.704947 6.236181 32 H 4.505452 3.319009 3.599077 5.418880 6.219898 33 H 4.401181 3.184816 3.376198 5.257785 6.203840 11 12 13 14 15 11 C 0.000000 12 C 1.464914 0.000000 13 C 2.475644 1.397104 0.000000 14 C 3.769887 2.432210 1.406134 0.000000 15 C 4.275520 2.810709 2.419864 1.383861 0.000000 16 C 3.770393 2.422035 2.781267 2.404348 1.400592 17 C 2.507111 1.405623 2.409383 2.780042 2.413102 18 H 2.696823 2.137182 3.379180 3.861477 3.401456 19 H 4.644721 3.403885 3.864021 3.381263 2.148705 20 H 5.356866 3.892026 3.404926 2.147521 1.081359 21 O 4.799765 3.628327 2.327039 1.373286 2.456716 22 C 6.108890 4.826621 3.643077 2.399239 2.862885 23 H 6.399136 5.064208 4.015044 2.718161 2.850604 24 H 6.396062 5.061452 4.012396 2.716806 2.849929 25 H 6.809110 5.633859 4.340540 3.273329 3.924097 26 O 2.813179 2.393524 1.362264 2.389276 3.654720 27 H 3.768617 3.179004 1.895715 2.364339 3.742756 28 H 1.093276 2.180075 2.650025 4.053461 4.849115 29 H 3.745248 4.772755 6.034349 7.135970 7.197950 30 H 5.595641 6.877500 8.025604 9.266357 9.498216 31 H 6.855880 8.314331 9.119044 10.508227 11.118045 32 H 6.989711 8.428966 9.343653 10.708112 11.213116 33 H 7.095667 8.504928 9.516987 10.851674 11.255832 16 17 18 19 20 16 C 0.000000 17 C 1.378990 0.000000 18 H 2.149189 1.081584 0.000000 19 H 1.082762 2.139641 2.485494 0.000000 20 H 2.154207 3.388837 4.292294 2.468905 0.000000 21 O 3.704417 4.147887 5.228152 4.595293 2.749031 22 C 4.261277 5.054836 6.121309 4.920106 2.579503 23 H 4.193537 5.115113 6.140976 4.722404 2.375279 24 H 4.192286 5.113284 6.139232 4.721790 2.376489 25 H 5.314646 6.020557 7.098128 6.003841 3.660988 26 O 4.143428 3.661972 4.525610 5.226149 4.533716 27 H 4.523718 4.305088 5.258635 5.586205 4.448429 28 H 4.601188 3.457075 3.773802 5.557629 5.912954 29 H 6.170383 4.880515 4.161910 6.554671 8.193159 30 H 8.544230 7.206765 6.534087 8.978588 10.529737 31 H 10.464290 9.096987 8.707311 11.136784 12.197397 32 H 10.458938 9.085521 8.596364 11.057277 12.286479 33 H 10.409573 9.037366 8.455770 10.934485 12.319573 21 22 23 24 25 21 O 0.000000 22 C 1.422017 0.000000 23 H 2.081696 1.093496 0.000000 24 H 2.081659 1.093490 1.787613 0.000000 25 H 2.015071 1.087658 1.781354 1.781386 0.000000 26 O 2.625878 4.046602 4.570829 4.568116 4.438532 27 H 2.065850 3.422892 4.039478 4.036422 3.639572 28 H 4.826473 6.220006 6.604899 6.603068 6.770171 29 H 8.304966 9.503784 9.788166 9.543374 10.297423 30 H 10.326082 11.618046 11.939688 11.743167 12.318832 31 H 11.278453 12.683292 13.001811 13.089376 13.161795 32 H 11.565365 12.950177 13.333850 13.215696 13.491292 33 H 11.787390 13.149989 13.394858 13.482366 13.749011 26 27 28 29 30 26 O 0.000000 27 H 0.967929 0.000000 28 H 2.415716 3.368881 0.000000 29 H 6.440746 7.386208 4.282740 0.000000 30 H 8.134627 9.082862 5.769573 2.470181 0.000000 31 H 8.731877 9.580333 6.488454 5.541031 3.775547 32 H 9.082923 9.967742 6.761890 4.860166 2.665495 33 H 9.374883 10.290008 6.996509 4.983078 2.922666 31 32 33 31 H 0.000000 32 H 1.765972 0.000000 33 H 1.763524 1.760006 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.539624 -0.728214 -0.055775 2 6 0 5.082250 -0.342623 -0.025249 3 6 0 4.640942 0.843751 -0.620712 4 6 0 3.309635 1.224399 -0.569031 5 6 0 2.357082 0.408980 0.054143 6 6 0 2.792435 -0.773059 0.663721 7 6 0 4.134127 -1.134954 0.621428 8 1 0 4.449675 -2.050725 1.110315 9 1 0 2.084568 -1.394772 1.198786 10 7 0 1.024276 0.851422 0.077881 11 6 0 0.069487 0.011454 -0.034439 12 6 0 -1.336089 0.416339 0.045530 13 6 0 -2.342808 -0.540059 -0.108477 14 6 0 -3.696216 -0.166088 -0.033346 15 6 0 -4.044254 1.154028 0.193004 16 6 0 -3.036560 2.114387 0.347673 17 6 0 -1.707926 1.752105 0.276277 18 1 0 -0.919793 2.483318 0.394587 19 1 0 -3.311623 3.146470 0.525208 20 1 0 -5.083057 1.448626 0.251647 21 8 0 -4.568345 -1.213187 -0.203320 22 6 0 -5.963343 -0.942638 -0.149343 23 1 0 -6.247370 -0.540189 0.826924 24 1 0 -6.257694 -0.242032 -0.935619 25 1 0 -6.461086 -1.896657 -0.307776 26 8 0 -2.022919 -1.845207 -0.332135 27 1 0 -2.850261 -2.341335 -0.411182 28 1 0 0.255407 -1.051329 -0.211015 29 1 0 2.980078 2.152192 -1.020634 30 1 0 5.356205 1.485205 -1.125249 31 1 0 6.686461 -1.753509 0.287517 32 1 0 6.951077 -0.649662 -1.065316 33 1 0 7.137282 -0.075244 0.587860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484841 0.1477786 0.1365049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7298446567 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.50D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000001 0.000001 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) = -786.046718916 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0041 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 -0.000000116 -0.000000210 -0.000000315 2 6 0.000001106 -0.000001852 -0.000000175 3 6 -0.000000166 0.000000630 -0.000002741 4 6 -0.000001820 0.000002320 0.000003936 5 6 0.000004060 -0.000002509 -0.000001458 6 6 -0.000001185 0.000001442 -0.000001688 7 6 -0.000002127 0.000001014 0.000001763 8 1 0.000000282 -0.000000077 -0.000001019 9 1 0.000000205 -0.000000041 0.000000259 10 7 -0.000001127 0.000000324 0.000001426 11 6 0.000000061 -0.000000364 0.000000341 12 6 0.000001405 -0.000003306 -0.000001772 13 6 -0.000001309 0.000002130 0.000002654 14 6 0.000000885 0.000000901 -0.000002660 15 6 0.000000320 -0.000003039 0.000000542 16 6 -0.000000807 0.000001205 0.000002219 17 6 0.000000128 0.000001747 -0.000002681 18 1 0.000000002 -0.000000105 0.000000116 19 1 0.000000061 -0.000000232 -0.000000335 20 1 0.000000461 0.000000031 -0.000000070 21 8 0.000000172 -0.000000303 0.000000860 22 6 0.000000269 0.000001107 0.000000009 23 1 0.000000169 -0.000000291 0.000000572 24 1 0.000000201 -0.000000796 -0.000000047 25 1 -0.000000525 -0.000000460 0.000000383 26 8 0.000000679 -0.000000604 0.000000618 27 1 0.000000099 -0.000000864 -0.000000208 28 1 -0.000000463 0.000000310 0.000000105 29 1 0.000000455 -0.000000596 -0.000001060 30 1 -0.000000375 -0.000000377 0.000000955 31 1 -0.000000209 0.000000933 -0.000001297 32 1 -0.000000205 0.000000918 0.000000363 33 1 -0.000000585 0.000001014 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004060 RMS 0.000001277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002506 RMS 0.000000641 Search for a local minimum. Step number 54 out of a maximum of 167 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 34 35 36 37 38 39 41 47 48 40 49 50 51 52 53 54 DE= -4.02D-09 DEPred=-2.53D-09 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.02D-02 DXMaxT set to 1.39D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 -1 0 1 -1 1 -1 0 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 1 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00299 0.00459 0.00780 0.01211 Eigenvalues --- 0.01336 0.02067 0.02238 0.02510 0.02643 Eigenvalues --- 0.02687 0.02749 0.02760 0.02790 0.02827 Eigenvalues --- 0.02833 0.02848 0.02851 0.02861 0.02875 Eigenvalues --- 0.02880 0.02888 0.02901 0.03066 0.03436 Eigenvalues --- 0.04534 0.06463 0.06833 0.10253 0.10631 Eigenvalues --- 0.14079 0.15099 0.15362 0.15761 0.15801 Eigenvalues --- 0.15992 0.16001 0.16009 0.16023 0.16088 Eigenvalues --- 0.16135 0.16157 0.16619 0.16725 0.16975 Eigenvalues --- 0.19661 0.20135 0.21767 0.22067 0.22236 Eigenvalues --- 0.22958 0.23275 0.24206 0.24429 0.24935 Eigenvalues --- 0.25233 0.25714 0.26101 0.31092 0.31303 Eigenvalues --- 0.31730 0.31990 0.32090 0.32282 0.32446 Eigenvalues --- 0.32595 0.32837 0.33010 0.33209 0.33240 Eigenvalues --- 0.33244 0.33277 0.33859 0.34110 0.34704 Eigenvalues --- 0.38861 0.40427 0.43255 0.46667 0.49802 Eigenvalues --- 0.50185 0.50395 0.51534 0.52299 0.53384 Eigenvalues --- 0.53744 0.54791 0.55191 0.56444 0.56933 Eigenvalues --- 0.57291 0.58163 0.80898 Eigenvalue 1 is 7.26D-06 Eigenvector: D6 D4 D2 D5 D3 1 0.42183 0.42035 0.41229 0.40021 0.39873 D1 D8 D12 D7 D11 1 0.39067 0.02910 -0.02866 0.02667 -0.02639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 RFO step: Lambda=-2.39326733D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.39208 -0.39208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00043544 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 -0.00001 0.00001 0.00000 2.84939 R2 2.06200 0.00000 0.00001 -0.00001 0.00001 2.06201 R3 2.06546 0.00000 -0.00002 0.00000 -0.00001 2.06545 R4 2.06822 -0.00000 0.00001 0.00000 0.00001 2.06823 R5 2.64346 0.00000 -0.00002 0.00001 -0.00001 2.64345 R6 2.63542 0.00000 0.00001 0.00001 0.00002 2.63544 R7 2.61844 0.00000 0.00001 0.00000 0.00001 2.61846 R8 2.05070 -0.00000 -0.00000 0.00000 -0.00000 2.05070 R9 2.64603 -0.00000 -0.00002 0.00000 -0.00002 2.64601 R10 2.04698 -0.00000 -0.00000 -0.00000 -0.00000 2.04698 R11 2.64449 0.00000 0.00002 -0.00000 0.00002 2.64451 R12 2.65417 0.00000 -0.00001 0.00001 0.00001 2.65417 R13 2.62726 -0.00000 -0.00002 0.00001 -0.00001 2.62724 R14 2.04745 -0.00000 -0.00000 0.00000 -0.00000 2.04745 R15 2.05035 0.00000 0.00000 -0.00000 0.00000 2.05035 R16 2.41248 -0.00000 0.00000 -0.00000 0.00000 2.41248 R17 2.76829 -0.00000 0.00000 -0.00001 -0.00001 2.76828 R18 2.06599 0.00000 -0.00000 0.00000 0.00000 2.06599 R19 2.64014 0.00000 0.00000 0.00000 0.00001 2.64015 R20 2.65624 -0.00000 -0.00000 0.00000 -0.00000 2.65624 R21 2.65721 -0.00000 -0.00000 -0.00000 -0.00000 2.65720 R22 2.57431 -0.00000 -0.00000 -0.00000 -0.00000 2.57430 R23 2.61512 0.00000 0.00000 0.00000 0.00000 2.61512 R24 2.59513 0.00000 0.00000 -0.00000 0.00000 2.59514 R25 2.64674 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R26 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R27 2.60591 0.00000 0.00000 0.00000 0.00000 2.60592 R28 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R29 2.04390 -0.00000 -0.00000 -0.00000 -0.00000 2.04390 R30 2.68722 0.00000 0.00001 -0.00000 0.00000 2.68722 R31 2.06641 0.00000 -0.00000 0.00000 0.00000 2.06641 R32 2.06640 -0.00000 -0.00000 0.00000 0.00000 2.06640 R33 2.05538 -0.00000 -0.00000 0.00000 0.00000 2.05538 R34 1.82912 -0.00000 0.00000 -0.00000 -0.00000 1.82912 A1 1.94334 0.00000 0.00002 -0.00001 0.00001 1.94335 A2 1.94354 -0.00000 0.00000 -0.00000 0.00000 1.94354 A3 1.94263 -0.00000 -0.00001 0.00001 -0.00001 1.94263 A4 1.88332 -0.00000 0.00002 -0.00001 0.00001 1.88333 A5 1.87769 -0.00000 -0.00003 0.00000 -0.00002 1.87766 A6 1.86998 0.00000 0.00001 0.00001 0.00001 1.86999 A7 2.10969 0.00000 0.00003 -0.00000 0.00002 2.10971 A8 2.11905 -0.00000 -0.00003 0.00001 -0.00002 2.11903 A9 2.05415 -0.00000 0.00000 -0.00000 -0.00000 2.05415 A10 2.11790 0.00000 0.00000 0.00000 0.00000 2.11790 A11 2.08436 0.00000 0.00000 0.00001 0.00001 2.08437 A12 2.08087 -0.00000 -0.00000 -0.00001 -0.00001 2.08086 A13 2.10627 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A14 2.10838 -0.00000 0.00000 -0.00001 -0.00001 2.10837 A15 2.06846 0.00000 -0.00000 0.00001 0.00001 2.06847 A16 2.06476 0.00000 -0.00000 0.00001 0.00000 2.06477 A17 2.05966 0.00000 -0.00000 0.00001 0.00000 2.05967 A18 2.15788 -0.00000 0.00001 -0.00001 -0.00001 2.15787 A19 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10232 A20 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A21 2.08996 0.00000 -0.00000 0.00001 0.00001 2.08997 A22 2.12035 -0.00000 -0.00000 0.00000 -0.00000 2.12035 A23 2.08374 -0.00000 -0.00000 -0.00000 -0.00001 2.08374 A24 2.07906 0.00000 0.00001 0.00000 0.00001 2.07907 A25 2.09550 -0.00000 0.00001 -0.00002 -0.00000 2.09550 A26 2.13052 -0.00000 -0.00000 0.00000 -0.00000 2.13052 A27 2.12543 0.00000 0.00000 -0.00000 0.00000 2.12543 A28 2.02714 -0.00000 -0.00000 -0.00000 -0.00000 2.02714 A29 2.08997 -0.00000 -0.00000 0.00000 -0.00000 2.08997 A30 2.12402 0.00000 -0.00000 0.00000 0.00000 2.12403 A31 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A32 2.10088 0.00000 -0.00000 0.00001 0.00000 2.10088 A33 2.09989 -0.00000 0.00000 -0.00001 -0.00001 2.09988 A34 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 A35 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A36 1.98434 0.00000 -0.00000 0.00001 0.00000 1.98434 A37 2.19923 -0.00000 0.00000 -0.00000 -0.00000 2.19923 A38 2.08428 -0.00000 -0.00000 -0.00000 -0.00000 2.08428 A39 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A40 2.09252 0.00000 -0.00000 0.00000 0.00000 2.09252 A41 2.10290 0.00000 -0.00000 0.00000 0.00000 2.10290 A42 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A43 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A44 2.10951 0.00000 -0.00000 0.00000 0.00000 2.10951 A45 2.05743 0.00000 0.00000 -0.00000 0.00000 2.05743 A46 2.11624 -0.00000 -0.00000 -0.00000 -0.00000 2.11624 A47 2.06376 0.00000 -0.00001 0.00001 0.00000 2.06376 A48 1.93769 0.00000 -0.00000 0.00000 0.00000 1.93769 A49 1.93765 -0.00000 0.00000 -0.00001 -0.00000 1.93764 A50 1.85097 0.00000 -0.00001 0.00001 0.00000 1.85097 A51 1.91372 -0.00000 0.00001 -0.00001 -0.00000 1.91372 A52 1.91134 -0.00000 0.00000 -0.00001 -0.00000 1.91134 A53 1.91140 0.00000 -0.00000 0.00001 0.00001 1.91141 A54 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 D1 -2.96158 0.00000 0.00157 0.00005 0.00161 -2.95997 D2 0.20682 0.00000 0.00164 0.00003 0.00167 0.20849 D3 -0.85879 0.00000 0.00160 0.00003 0.00164 -0.85716 D4 2.30961 -0.00000 0.00167 0.00002 0.00169 2.31130 D5 1.22659 0.00000 0.00160 0.00004 0.00164 1.22823 D6 -1.88819 -0.00000 0.00167 0.00003 0.00170 -1.88649 D7 -3.11259 -0.00000 0.00009 -0.00002 0.00007 -3.11252 D8 0.01815 -0.00000 0.00010 -0.00003 0.00007 0.01822 D9 0.00317 -0.00000 0.00002 -0.00001 0.00001 0.00318 D10 3.13390 -0.00000 0.00003 -0.00001 0.00002 3.13392 D11 3.12849 0.00000 -0.00009 0.00002 -0.00007 3.12842 D12 -0.00412 0.00000 -0.00009 0.00002 -0.00008 -0.00420 D13 0.01288 0.00000 -0.00002 0.00001 -0.00001 0.01287 D14 -3.11973 0.00000 -0.00003 0.00000 -0.00002 -3.11975 D15 -0.02998 0.00000 -0.00001 0.00001 -0.00000 -0.02998 D16 3.12579 -0.00000 0.00002 -0.00001 0.00001 3.12579 D17 3.12245 0.00000 -0.00002 0.00001 -0.00001 3.12244 D18 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D19 0.03985 -0.00000 -0.00001 -0.00000 -0.00001 0.03984 D20 3.13805 -0.00000 0.00002 -0.00001 0.00001 3.13805 D21 -3.11559 0.00000 -0.00003 0.00001 -0.00002 -3.11561 D22 -0.01740 0.00000 -0.00000 0.00000 -0.00000 -0.01740 D23 -0.02396 -0.00000 0.00000 0.00000 0.00001 -0.02396 D24 3.08414 0.00000 0.00002 0.00000 0.00002 3.08417 D25 -3.11953 -0.00000 -0.00002 0.00001 -0.00001 -3.11954 D26 -0.01143 -0.00000 -0.00000 0.00001 0.00001 -0.01142 D27 2.51186 0.00000 0.00005 -0.00006 -0.00001 2.51185 D28 -0.67563 0.00000 0.00007 -0.00007 0.00001 -0.67563 D29 -0.00227 -0.00000 0.00001 -0.00001 0.00000 -0.00227 D30 3.13036 0.00000 0.00002 -0.00000 0.00001 3.13037 D31 -3.11039 -0.00000 -0.00001 -0.00000 -0.00001 -3.11040 D32 0.02224 0.00000 -0.00000 0.00000 -0.00000 0.02224 D33 3.09208 0.00000 0.00001 0.00000 0.00001 3.09209 D34 -0.06565 0.00000 0.00001 0.00000 0.00001 -0.06564 D35 3.12121 -0.00000 0.00006 -0.00007 -0.00000 3.12120 D36 -0.02147 -0.00000 0.00007 -0.00007 -0.00000 -0.02147 D37 -0.00511 -0.00000 0.00006 -0.00007 -0.00000 -0.00511 D38 3.13540 -0.00000 0.00007 -0.00007 -0.00000 3.13540 D39 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D40 0.00014 -0.00000 0.00000 -0.00001 -0.00000 0.00014 D41 0.00038 -0.00000 -0.00000 0.00000 -0.00000 0.00038 D42 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D43 3.14100 -0.00000 -0.00001 0.00000 -0.00000 3.14100 D44 0.00032 -0.00000 -0.00001 0.00000 -0.00000 0.00032 D45 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D46 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D47 0.00087 0.00000 0.00001 -0.00000 0.00000 0.00088 D48 -3.14112 0.00000 0.00000 0.00000 0.00001 -3.14111 D49 -3.14152 0.00000 0.00000 0.00000 0.00001 -3.14151 D50 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D51 -3.13990 -0.00000 -0.00001 -0.00001 -0.00002 -3.13991 D52 0.00250 -0.00000 -0.00001 -0.00001 -0.00002 0.00248 D53 -0.00086 -0.00000 -0.00001 0.00000 -0.00000 -0.00086 D54 3.14127 -0.00000 -0.00001 0.00000 -0.00001 3.14126 D55 3.14118 -0.00000 -0.00000 -0.00000 -0.00001 3.14118 D56 0.00013 -0.00000 -0.00001 -0.00000 -0.00002 0.00012 D57 -3.13846 0.00000 -0.00002 0.00001 -0.00001 -3.13847 D58 0.00271 0.00000 -0.00003 0.00002 -0.00001 0.00270 D59 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D60 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D61 3.14064 0.00000 0.00001 -0.00000 0.00001 3.14065 D62 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D63 0.00169 0.00000 0.00000 -0.00000 0.00000 0.00170 D64 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D65 -3.14089 0.00000 0.00001 -0.00000 0.00000 -3.14089 D66 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D67 -1.06845 0.00000 0.00002 0.00001 0.00003 -1.06842 D68 1.06515 -0.00000 0.00003 -0.00000 0.00003 1.06517 D69 3.13997 0.00000 0.00002 0.00001 0.00003 3.14000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003043 0.001800 NO RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-3.040809D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,32) 1.093 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3856 -DE/DX = 0.0 ! ! R8 R(3,30) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R10 R(4,29) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4045 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3903 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2766 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4649 -DE/DX = 0.0 ! ! R18 R(11,28) 1.0933 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3971 -DE/DX = 0.0 ! ! R20 R(12,17) 1.4056 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4061 -DE/DX = 0.0 ! ! R22 R(13,26) 1.3623 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3839 -DE/DX = 0.0 ! ! R24 R(14,21) 1.3733 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4006 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(16,17) 1.379 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0828 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R30 R(21,22) 1.422 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0935 -DE/DX = 0.0 ! ! R32 R(22,24) 1.0935 -DE/DX = 0.0 ! ! R33 R(22,25) 1.0877 -DE/DX = 0.0 ! ! R34 R(26,27) 0.9679 -DE/DX = 0.0 ! ! A1 A(2,1,31) 111.3451 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.3565 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.3048 -DE/DX = 0.0 ! ! A4 A(31,1,32) 107.9063 -DE/DX = 0.0 ! ! A5 A(31,1,33) 107.5836 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.1419 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8761 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4129 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.694 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3468 -DE/DX = 0.0 ! ! A11 A(2,3,30) 119.4253 -DE/DX = 0.0 ! ! A12 A(4,3,30) 119.225 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6801 -DE/DX = 0.0 ! ! A14 A(3,4,29) 120.8012 -DE/DX = 0.0 ! ! A15 A(5,4,29) 118.5139 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.3023 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.0101 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.6372 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4539 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.7723 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7461 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4871 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3896 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1213 -DE/DX = 0.0 ! ! A25 A(5,10,11) 120.0633 -DE/DX = 0.0 ! ! A26 A(10,11,12) 122.0696 -DE/DX = 0.0 ! ! A27 A(10,11,28) 121.778 -DE/DX = 0.0 ! ! A28 A(12,11,28) 116.1464 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.7467 -DE/DX = 0.0 ! ! A30 A(11,12,17) 121.6974 -DE/DX = 0.0 ! ! A31 A(13,12,17) 118.5558 -DE/DX = 0.0 ! ! A32 A(12,13,14) 120.3714 -DE/DX = 0.0 ! ! A33 A(12,13,26) 120.3146 -DE/DX = 0.0 ! ! A34 A(14,13,26) 119.3139 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.299 -DE/DX = 0.0 ! ! A36 A(13,14,21) 113.6942 -DE/DX = 0.0 ! ! A37 A(15,14,21) 126.0069 -DE/DX = 0.0 ! ! A38 A(14,15,16) 119.4203 -DE/DX = 0.0 ! ! A39 A(14,15,20) 120.6874 -DE/DX = 0.0 ! ! A40 A(16,15,20) 119.8923 -DE/DX = 0.0 ! ! A41 A(15,16,17) 120.4873 -DE/DX = 0.0 ! ! A42 A(15,16,19) 119.2696 -DE/DX = 0.0 ! ! A43 A(17,16,19) 120.2431 -DE/DX = 0.0 ! ! A44 A(12,17,16) 120.8661 -DE/DX = 0.0 ! ! A45 A(12,17,18) 117.8821 -DE/DX = 0.0 ! ! A46 A(16,17,18) 121.2518 -DE/DX = 0.0 ! ! A47 A(14,21,22) 118.2445 -DE/DX = 0.0 ! ! A48 A(21,22,23) 111.0215 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.0189 -DE/DX = 0.0 ! ! A50 A(21,22,25) 106.0528 -DE/DX = 0.0 ! ! A51 A(23,22,24) 109.6481 -DE/DX = 0.0 ! ! A52 A(23,22,25) 109.5118 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.5152 -DE/DX = 0.0 ! ! A54 A(13,26,27) 107.6841 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) -169.6861 -DE/DX = 0.0 ! ! D2 D(31,1,2,7) 11.85 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -49.2052 -DE/DX = 0.0 ! ! D4 D(32,1,2,7) 132.3309 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 70.2783 -DE/DX = 0.0 ! ! D6 D(33,1,2,7) -108.1855 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.338 -DE/DX = 0.0 ! ! D8 D(1,2,3,30) 1.0398 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1814 -DE/DX = 0.0 ! ! D10 D(7,2,3,30) 179.5592 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.249 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.2361 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.7381 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -178.7471 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.7176 -DE/DX = 0.0 ! ! D16 D(2,3,4,29) 179.0943 -DE/DX = 0.0 ! ! D17 D(30,3,4,5) 178.9034 -DE/DX = 0.0 ! ! D18 D(30,3,4,29) -0.2848 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 2.2833 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.7968 -DE/DX = 0.0 ! ! D21 D(29,4,5,6) -178.5103 -DE/DX = 0.0 ! ! D22 D(29,4,5,10) -0.9969 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -1.373 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 176.7084 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -178.7361 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.6547 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 143.9189 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -38.7108 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) -0.1303 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 179.3562 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -178.2122 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 1.2743 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 177.1631 -DE/DX = 0.0 ! ! D34 D(5,10,11,28) -3.7615 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 178.8319 -DE/DX = 0.0 ! ! D36 D(10,11,12,17) -1.2301 -DE/DX = 0.0 ! ! D37 D(28,11,12,13) -0.2926 -DE/DX = 0.0 ! ! D38 D(28,11,12,17) 179.6454 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) 179.9617 -DE/DX = 0.0 ! ! D40 D(11,12,13,26) 0.008 -DE/DX = 0.0 ! ! D41 D(17,12,13,14) 0.0218 -DE/DX = 0.0 ! ! D42 D(17,12,13,26) -179.9319 -DE/DX = 0.0 ! ! D43 D(11,12,17,16) 179.9662 -DE/DX = 0.0 ! ! D44 D(11,12,17,18) 0.0184 -DE/DX = 0.0 ! ! D45 D(13,12,17,16) -0.0952 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 179.9571 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 0.0499 -DE/DX = 0.0 ! ! D48 D(12,13,14,21) -179.973 -DE/DX = 0.0 ! ! D49 D(26,13,14,15) -179.9959 -DE/DX = 0.0 ! ! D50 D(26,13,14,21) -0.0188 -DE/DX = 0.0 ! ! D51 D(12,13,26,27) -179.9028 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) 0.143 -DE/DX = 0.0 ! ! D53 D(13,14,15,16) -0.0493 -DE/DX = 0.0 ! ! D54 D(13,14,15,20) 179.9816 -DE/DX = 0.0 ! ! D55 D(21,14,15,16) 179.9766 -DE/DX = 0.0 ! ! D56 D(21,14,15,20) 0.0075 -DE/DX = 0.0 ! ! D57 D(13,14,21,22) -179.8205 -DE/DX = 0.0 ! ! D58 D(15,14,21,22) 0.155 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -0.0237 -DE/DX = 0.0 ! ! D60 D(14,15,16,19) -179.9673 -DE/DX = 0.0 ! ! D61 D(20,15,16,17) 179.9456 -DE/DX = 0.0 ! ! D62 D(20,15,16,19) 0.002 -DE/DX = 0.0 ! ! D63 D(15,16,17,12) 0.0971 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -179.9569 -DE/DX = 0.0 ! ! D65 D(19,16,17,12) -179.9598 -DE/DX = 0.0 ! ! D66 D(19,16,17,18) -0.0138 -DE/DX = 0.0 ! ! D67 D(14,21,22,23) -61.2175 -DE/DX = 0.0 ! ! D68 D(14,21,22,24) 61.0284 -DE/DX = 0.0 ! ! D69 D(14,21,22,25) 179.9067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785271 -0.278595 -0.316377 2 6 0 0.398440 -0.148716 1.135189 3 6 0 1.148723 -0.773809 2.136762 4 6 0 0.782757 -0.689150 3.470494 5 6 0 -0.335510 0.058919 3.858415 6 6 0 -1.099039 0.676455 2.861416 7 6 0 -0.732338 0.568596 1.524707 8 1 0 -1.345855 1.047239 0.768590 9 1 0 -1.999211 1.216304 3.130025 10 7 0 -0.658105 0.102812 5.224686 11 6 0 -1.127004 1.174002 5.737002 12 6 0 -1.535183 1.250410 7.141824 13 6 0 -2.019387 2.454782 7.658479 14 6 0 -2.415597 2.542671 9.004772 15 6 0 -2.328685 1.436510 9.831770 16 6 0 -1.843543 0.228173 9.315807 17 6 0 -1.455215 0.136795 7.995782 18 1 0 -1.079480 -0.790203 7.584296 19 1 0 -1.777074 -0.635913 9.964892 20 1 0 -2.631358 1.497122 10.868136 21 8 0 -2.869151 3.787424 9.366423 22 6 0 -3.291665 3.985640 10.709675 23 1 0 -4.134619 3.334089 10.955931 24 1 0 -2.471042 3.805549 11.409579 25 1 0 -3.604481 5.025213 10.776275 26 8 0 -2.113354 3.556175 6.862321 27 1 0 -2.465220 4.279254 7.401054 28 1 0 -1.232905 2.092704 5.153887 29 1 0 1.362024 -1.188799 4.237406 30 1 0 2.030053 -1.345399 1.864431 31 1 0 0.213211 0.407692 -0.942794 32 1 0 1.846653 -0.064857 -0.466114 33 1 0 0.605028 -1.292583 -0.686744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507830 0.000000 3 C 2.528878 1.398861 0.000000 4 C 3.809062 2.427636 1.385619 0.000000 5 C 4.335776 2.828029 2.420841 1.400218 0.000000 6 C 3.815902 2.429651 2.771429 2.403541 1.399405 7 C 2.531889 1.394603 2.390617 2.768307 2.421453 8 H 2.734353 2.146454 3.378021 3.853093 3.397733 9 H 4.676083 3.404611 3.854427 3.389103 2.153600 10 N 5.738657 4.231257 3.683526 2.404262 1.404525 11 C 6.512314 5.025261 4.683442 3.500797 2.323567 12 C 7.959091 6.463444 6.029217 4.755355 3.693189 13 C 8.884581 7.428149 7.137932 5.939321 4.797508 14 C 10.251289 8.780245 8.418609 7.162567 6.081182 15 C 10.752823 9.250982 8.728747 7.393601 6.446044 16 C 9.997322 8.490644 7.841958 6.473532 5.664445 17 C 8.618835 7.112333 6.475941 5.115558 4.286912 18 H 8.133859 6.647310 5.885642 4.516802 3.893159 19 H 10.601782 9.106803 8.358165 6.980886 6.312683 20 H 11.828772 10.325633 9.781770 8.435702 7.515020 21 O 11.119529 9.691417 9.445431 8.254582 7.117531 22 C 12.505156 11.062574 10.764025 9.532067 8.431948 23 H 12.818804 11.363341 11.070965 9.818289 8.691071 24 H 12.836738 11.376872 10.957115 9.686000 8.695851 25 H 13.055544 11.650898 11.439527 10.260420 9.121789 26 O 8.639513 7.268794 7.191718 6.157494 4.941152 27 H 9.534066 8.189537 8.142898 7.119248 5.907384 28 H 6.294433 4.882129 4.795007 3.825626 2.572907 29 H 4.679536 3.410867 2.151841 1.083214 2.140574 30 H 2.728274 2.150815 1.085183 2.136785 3.397641 31 H 1.091165 2.159147 3.428526 4.583073 4.845033 32 H 1.092994 2.160677 2.786518 4.125349 4.845483 33 H 1.094455 2.161146 2.921800 4.204563 4.834215 6 7 8 9 10 6 C 0.000000 7 C 1.390285 0.000000 8 H 2.139701 1.084996 0.000000 9 H 1.083466 2.145120 2.455979 0.000000 10 N 2.471545 3.729920 4.606705 2.725075 0.000000 11 C 2.918447 4.273840 4.974845 2.749339 1.276630 12 C 4.340685 5.715018 6.379282 4.038690 2.400347 13 C 5.198202 6.545024 7.064375 4.694798 3.648041 14 C 6.554153 7.917178 8.438919 6.036992 4.830191 15 C 7.118676 8.503463 9.124622 6.713451 5.078859 16 C 6.512635 7.877303 8.600784 6.266142 4.261250 17 C 5.174921 6.525627 7.285134 5.013667 2.883663 18 H 4.945408 6.219763 7.064064 4.971167 2.557888 19 H 7.255440 8.589472 9.359002 7.084875 4.926191 20 H 8.193232 9.579566 10.190963 7.768965 6.138921 21 O 7.424726 8.741815 9.151600 6.801479 5.968173 22 C 8.795083 10.128671 10.547300 8.172560 7.217832 23 H 9.044277 10.400550 10.806887 8.383900 7.441403 24 H 9.205690 10.545693 11.050112 8.687797 7.433028 25 H 9.371976 10.663120 11.003609 8.691939 7.983189 26 O 5.032779 6.270802 6.634559 4.406593 4.089660 27 H 5.954404 7.162633 7.462471 5.276411 5.044295 28 H 2.697982 3.967924 4.509610 2.334806 2.072457 29 H 3.380733 3.851431 4.936108 4.278868 2.593049 30 H 3.856564 3.377809 4.280460 4.939536 4.540354 31 H 4.033143 2.647360 2.401779 4.704947 6.236181 32 H 4.505452 3.319009 3.599077 5.418880 6.219898 33 H 4.401181 3.184816 3.376198 5.257785 6.203840 11 12 13 14 15 11 C 0.000000 12 C 1.464914 0.000000 13 C 2.475644 1.397104 0.000000 14 C 3.769887 2.432210 1.406134 0.000000 15 C 4.275520 2.810709 2.419864 1.383861 0.000000 16 C 3.770393 2.422035 2.781267 2.404348 1.400592 17 C 2.507111 1.405623 2.409383 2.780042 2.413102 18 H 2.696823 2.137182 3.379180 3.861477 3.401456 19 H 4.644721 3.403885 3.864021 3.381263 2.148705 20 H 5.356866 3.892026 3.404926 2.147521 1.081359 21 O 4.799765 3.628327 2.327039 1.373286 2.456716 22 C 6.108890 4.826621 3.643077 2.399239 2.862885 23 H 6.399136 5.064208 4.015044 2.718161 2.850604 24 H 6.396062 5.061452 4.012396 2.716806 2.849929 25 H 6.809110 5.633859 4.340540 3.273329 3.924097 26 O 2.813179 2.393524 1.362264 2.389276 3.654720 27 H 3.768617 3.179004 1.895715 2.364339 3.742756 28 H 1.093276 2.180075 2.650025 4.053461 4.849115 29 H 3.745248 4.772755 6.034349 7.135970 7.197950 30 H 5.595641 6.877500 8.025604 9.266357 9.498216 31 H 6.855880 8.314331 9.119044 10.508227 11.118045 32 H 6.989711 8.428966 9.343653 10.708112 11.213116 33 H 7.095667 8.504928 9.516987 10.851674 11.255832 16 17 18 19 20 16 C 0.000000 17 C 1.378990 0.000000 18 H 2.149189 1.081584 0.000000 19 H 1.082762 2.139641 2.485494 0.000000 20 H 2.154207 3.388837 4.292294 2.468905 0.000000 21 O 3.704417 4.147887 5.228152 4.595293 2.749031 22 C 4.261277 5.054836 6.121309 4.920106 2.579503 23 H 4.193537 5.115113 6.140976 4.722404 2.375279 24 H 4.192286 5.113284 6.139232 4.721790 2.376489 25 H 5.314646 6.020557 7.098128 6.003841 3.660988 26 O 4.143428 3.661972 4.525610 5.226149 4.533716 27 H 4.523718 4.305088 5.258635 5.586205 4.448429 28 H 4.601188 3.457075 3.773802 5.557629 5.912954 29 H 6.170383 4.880515 4.161910 6.554671 8.193159 30 H 8.544230 7.206765 6.534087 8.978588 10.529737 31 H 10.464290 9.096987 8.707311 11.136784 12.197397 32 H 10.458938 9.085521 8.596364 11.057277 12.286479 33 H 10.409573 9.037366 8.455770 10.934485 12.319573 21 22 23 24 25 21 O 0.000000 22 C 1.422017 0.000000 23 H 2.081696 1.093496 0.000000 24 H 2.081659 1.093490 1.787613 0.000000 25 H 2.015071 1.087658 1.781354 1.781386 0.000000 26 O 2.625878 4.046602 4.570829 4.568116 4.438532 27 H 2.065850 3.422892 4.039478 4.036422 3.639572 28 H 4.826473 6.220006 6.604899 6.603068 6.770171 29 H 8.304966 9.503784 9.788166 9.543374 10.297423 30 H 10.326082 11.618046 11.939688 11.743167 12.318832 31 H 11.278453 12.683292 13.001811 13.089376 13.161795 32 H 11.565365 12.950177 13.333850 13.215696 13.491292 33 H 11.787390 13.149989 13.394858 13.482366 13.749011 26 27 28 29 30 26 O 0.000000 27 H 0.967929 0.000000 28 H 2.415716 3.368881 0.000000 29 H 6.440746 7.386208 4.282740 0.000000 30 H 8.134627 9.082862 5.769573 2.470181 0.000000 31 H 8.731877 9.580333 6.488454 5.541031 3.775547 32 H 9.082923 9.967742 6.761890 4.860166 2.665495 33 H 9.374883 10.290008 6.996509 4.983078 2.922666 31 32 33 31 H 0.000000 32 H 1.765972 0.000000 33 H 1.763524 1.760006 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.539624 -0.728214 -0.055775 2 6 0 5.082250 -0.342623 -0.025249 3 6 0 4.640942 0.843751 -0.620712 4 6 0 3.309635 1.224399 -0.569031 5 6 0 2.357082 0.408980 0.054143 6 6 0 2.792435 -0.773059 0.663721 7 6 0 4.134127 -1.134954 0.621428 8 1 0 4.449675 -2.050725 1.110315 9 1 0 2.084568 -1.394772 1.198786 10 7 0 1.024276 0.851422 0.077881 11 6 0 0.069487 0.011454 -0.034439 12 6 0 -1.336089 0.416339 0.045530 13 6 0 -2.342808 -0.540059 -0.108477 14 6 0 -3.696216 -0.166088 -0.033346 15 6 0 -4.044254 1.154028 0.193004 16 6 0 -3.036560 2.114387 0.347673 17 6 0 -1.707926 1.752105 0.276277 18 1 0 -0.919793 2.483318 0.394587 19 1 0 -3.311623 3.146470 0.525208 20 1 0 -5.083057 1.448626 0.251647 21 8 0 -4.568345 -1.213187 -0.203320 22 6 0 -5.963343 -0.942638 -0.149343 23 1 0 -6.247370 -0.540189 0.826924 24 1 0 -6.257694 -0.242032 -0.935619 25 1 0 -6.461086 -1.896657 -0.307776 26 8 0 -2.022919 -1.845207 -0.332135 27 1 0 -2.850261 -2.341335 -0.411182 28 1 0 0.255407 -1.051329 -0.211015 29 1 0 2.980078 2.152192 -1.020634 30 1 0 5.356205 1.485205 -1.125249 31 1 0 6.686461 -1.753509 0.287517 32 1 0 6.951077 -0.649662 -1.065316 33 1 0 7.137282 -0.075244 0.587860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484841 0.1477786 0.1365049 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17798 -19.16302 -14.30652 -10.24473 -10.24315 Alpha occ. eigenvalues -- -10.24205 -10.21328 -10.19833 -10.18529 -10.18421 Alpha occ. eigenvalues -- -10.17610 -10.17537 -10.17168 -10.16781 -10.16702 Alpha occ. eigenvalues -- -10.16605 -10.16456 -10.16410 -1.09759 -1.06661 Alpha occ. eigenvalues -- -0.93490 -0.86541 -0.84902 -0.78438 -0.76642 Alpha occ. eigenvalues -- -0.75579 -0.74432 -0.71454 -0.69128 -0.64679 Alpha occ. eigenvalues -- -0.62499 -0.61127 -0.59249 -0.56925 -0.56115 Alpha occ. eigenvalues -- -0.52818 -0.52458 -0.49333 -0.49209 -0.47479 Alpha occ. eigenvalues -- -0.46758 -0.46058 -0.45052 -0.44320 -0.43086 Alpha occ. eigenvalues -- -0.42603 -0.41910 -0.41737 -0.41023 -0.39185 Alpha occ. eigenvalues -- -0.38995 -0.37568 -0.36271 -0.36195 -0.35671 Alpha occ. eigenvalues -- -0.35527 -0.34729 -0.33931 -0.32050 -0.27611 Alpha occ. eigenvalues -- -0.25265 -0.24968 -0.22711 -0.21469 Alpha virt. eigenvalues -- -0.06286 -0.01054 -0.00654 -0.00286 -0.00132 Alpha virt. eigenvalues -- 0.00290 0.00983 0.01812 0.02587 0.02842 Alpha virt. eigenvalues -- 0.03606 0.03757 0.03804 0.04547 0.04657 Alpha virt. eigenvalues -- 0.05299 0.05783 0.06266 0.06462 0.06893 Alpha virt. eigenvalues -- 0.07267 0.07619 0.08360 0.08759 0.09222 Alpha virt. eigenvalues -- 0.09343 0.10042 0.10963 0.11311 0.11578 Alpha virt. eigenvalues -- 0.11867 0.12066 0.12953 0.13188 0.13678 Alpha virt. eigenvalues -- 0.14047 0.14462 0.14577 0.15083 0.15384 Alpha virt. eigenvalues -- 0.15802 0.16130 0.16220 0.16426 0.16825 Alpha virt. eigenvalues -- 0.16939 0.17707 0.17808 0.18278 0.18812 Alpha virt. eigenvalues -- 0.18943 0.19223 0.19650 0.19949 0.20460 Alpha virt. eigenvalues -- 0.20599 0.20933 0.21167 0.21577 0.21685 Alpha virt. eigenvalues -- 0.21932 0.22529 0.22647 0.23022 0.23423 Alpha virt. eigenvalues -- 0.23528 0.24204 0.24344 0.24665 0.25079 Alpha virt. eigenvalues -- 0.25178 0.25671 0.25911 0.26354 0.26746 Alpha virt. eigenvalues -- 0.27289 0.27463 0.27774 0.28243 0.28384 Alpha virt. eigenvalues -- 0.28794 0.29299 0.29427 0.29489 0.30109 Alpha virt. eigenvalues -- 0.30589 0.30674 0.31253 0.32115 0.32268 Alpha virt. eigenvalues -- 0.32877 0.33297 0.33746 0.34093 0.34878 Alpha virt. eigenvalues -- 0.35733 0.36652 0.37388 0.37930 0.38274 Alpha virt. eigenvalues -- 0.38616 0.40360 0.41600 0.41936 0.42371 Alpha virt. eigenvalues -- 0.42817 0.44205 0.44533 0.45529 0.46737 Alpha virt. eigenvalues -- 0.47807 0.48336 0.49283 0.50519 0.50537 Alpha virt. eigenvalues -- 0.51137 0.51721 0.52507 0.52919 0.53260 Alpha virt. eigenvalues -- 0.53857 0.53868 0.54317 0.54913 0.55684 Alpha virt. eigenvalues -- 0.55829 0.56429 0.56753 0.57061 0.57437 Alpha virt. eigenvalues -- 0.57617 0.58286 0.58541 0.59964 0.60162 Alpha virt. eigenvalues -- 0.60839 0.61553 0.62165 0.62579 0.63400 Alpha virt. eigenvalues -- 0.63694 0.64055 0.64794 0.65452 0.66006 Alpha virt. eigenvalues -- 0.66394 0.66697 0.67267 0.67784 0.68068 Alpha virt. eigenvalues -- 0.68323 0.69271 0.69660 0.69937 0.70439 Alpha virt. eigenvalues -- 0.71139 0.71908 0.71990 0.72899 0.73618 Alpha virt. eigenvalues -- 0.74182 0.74321 0.75671 0.76207 0.76586 Alpha virt. eigenvalues -- 0.76774 0.77687 0.78191 0.78327 0.78933 Alpha virt. eigenvalues -- 0.79895 0.80633 0.81343 0.81825 0.82815 Alpha virt. eigenvalues -- 0.83412 0.83663 0.84333 0.84718 0.85204 Alpha virt. eigenvalues -- 0.85647 0.86184 0.87048 0.87303 0.88149 Alpha virt. eigenvalues -- 0.89863 0.90261 0.90940 0.91119 0.92169 Alpha virt. eigenvalues -- 0.92676 0.94300 0.95374 0.95669 0.96204 Alpha virt. eigenvalues -- 0.96776 0.97433 0.98178 0.98645 1.00878 Alpha virt. eigenvalues -- 1.02011 1.02385 1.03396 1.04042 1.05109 Alpha virt. eigenvalues -- 1.06028 1.07424 1.08276 1.08885 1.09511 Alpha virt. eigenvalues -- 1.10791 1.12168 1.13668 1.13953 1.14779 Alpha virt. eigenvalues -- 1.16029 1.16670 1.17796 1.18811 1.19389 Alpha virt. eigenvalues -- 1.19914 1.20720 1.21883 1.23061 1.23493 Alpha virt. eigenvalues -- 1.23557 1.25003 1.25439 1.25693 1.27439 Alpha virt. eigenvalues -- 1.28391 1.29040 1.30471 1.31909 1.32903 Alpha virt. eigenvalues -- 1.33740 1.34119 1.35051 1.35417 1.35665 Alpha virt. eigenvalues -- 1.35721 1.37246 1.37521 1.38527 1.39633 Alpha virt. eigenvalues -- 1.41192 1.42238 1.42525 1.43168 1.43983 Alpha virt. eigenvalues -- 1.45391 1.47126 1.48530 1.50463 1.51033 Alpha virt. eigenvalues -- 1.51649 1.53576 1.55034 1.55561 1.56905 Alpha virt. eigenvalues -- 1.59295 1.60956 1.61119 1.63113 1.63236 Alpha virt. eigenvalues -- 1.65344 1.67759 1.67871 1.69590 1.69895 Alpha virt. eigenvalues -- 1.70159 1.71662 1.74500 1.75679 1.76324 Alpha virt. eigenvalues -- 1.78303 1.79242 1.80383 1.80993 1.82505 Alpha virt. eigenvalues -- 1.83152 1.84903 1.86321 1.87469 1.89492 Alpha virt. eigenvalues -- 1.89781 1.91440 1.94356 1.95090 1.97761 Alpha virt. eigenvalues -- 1.98035 2.01341 2.01766 2.03614 2.05758 Alpha virt. eigenvalues -- 2.09044 2.10444 2.12223 2.13906 2.14766 Alpha virt. eigenvalues -- 2.15689 2.18120 2.20393 2.21007 2.22441 Alpha virt. eigenvalues -- 2.23431 2.24837 2.26313 2.29631 2.30830 Alpha virt. eigenvalues -- 2.32047 2.32708 2.36030 2.36526 2.36652 Alpha virt. eigenvalues -- 2.37913 2.39111 2.41651 2.45268 2.48123 Alpha virt. eigenvalues -- 2.50636 2.52479 2.56445 2.57310 2.61784 Alpha virt. eigenvalues -- 2.62028 2.62896 2.64832 2.65594 2.66434 Alpha virt. eigenvalues -- 2.66994 2.68706 2.69051 2.71308 2.72905 Alpha virt. eigenvalues -- 2.74337 2.75247 2.75776 2.77403 2.78459 Alpha virt. eigenvalues -- 2.79228 2.79590 2.81205 2.82791 2.84548 Alpha virt. eigenvalues -- 2.84720 2.86036 2.88641 2.89306 2.89841 Alpha virt. eigenvalues -- 2.91043 2.91809 2.93112 2.93520 2.97912 Alpha virt. eigenvalues -- 2.99230 2.99592 3.02871 3.05410 3.07727 Alpha virt. eigenvalues -- 3.09157 3.10344 3.10675 3.11840 3.12474 Alpha virt. eigenvalues -- 3.12825 3.13672 3.15379 3.16452 3.17743 Alpha virt. eigenvalues -- 3.18629 3.19684 3.22251 3.23204 3.24889 Alpha virt. eigenvalues -- 3.26349 3.27406 3.28582 3.29058 3.29534 Alpha virt. eigenvalues -- 3.30763 3.31658 3.32835 3.34027 3.34322 Alpha virt. eigenvalues -- 3.35242 3.36166 3.37532 3.37896 3.40368 Alpha virt. eigenvalues -- 3.41602 3.42592 3.43094 3.44070 3.44336 Alpha virt. eigenvalues -- 3.45872 3.46189 3.47239 3.48721 3.49859 Alpha virt. eigenvalues -- 3.50425 3.51699 3.53051 3.54311 3.55135 Alpha virt. eigenvalues -- 3.55213 3.58039 3.58422 3.59605 3.59691 Alpha virt. eigenvalues -- 3.61658 3.61726 3.61961 3.62754 3.63370 Alpha virt. eigenvalues -- 3.63980 3.65565 3.66331 3.67913 3.68850 Alpha virt. eigenvalues -- 3.71283 3.71642 3.73001 3.74076 3.74824 Alpha virt. eigenvalues -- 3.76709 3.78144 3.78737 3.79524 3.81589 Alpha virt. eigenvalues -- 3.83507 3.84131 3.84201 3.85226 3.86067 Alpha virt. eigenvalues -- 3.89336 3.92804 3.93522 3.93980 3.96409 Alpha virt. eigenvalues -- 3.97803 3.98266 4.00307 4.02182 4.05663 Alpha virt. eigenvalues -- 4.06442 4.08258 4.10192 4.11697 4.14945 Alpha virt. eigenvalues -- 4.15584 4.17944 4.19141 4.20892 4.22977 Alpha virt. eigenvalues -- 4.23896 4.27946 4.34216 4.40667 4.45178 Alpha virt. eigenvalues -- 4.54275 4.56724 4.66027 4.68001 4.69180 Alpha virt. eigenvalues -- 4.77591 4.82820 4.85859 4.94401 4.99458 Alpha virt. eigenvalues -- 5.04846 5.06389 5.11744 5.15035 5.28086 Alpha virt. eigenvalues -- 5.31128 5.32372 5.47167 5.54620 5.62813 Alpha virt. eigenvalues -- 5.74474 5.87636 6.02359 6.84036 6.91679 Alpha virt. eigenvalues -- 6.98774 7.03245 7.03317 7.07508 7.31396 Alpha virt. eigenvalues -- 7.37198 7.45187 7.52164 23.67508 23.73713 Alpha virt. eigenvalues -- 23.94663 23.96367 23.99641 24.03869 24.04163 Alpha virt. eigenvalues -- 24.07603 24.10959 24.13084 24.15339 24.18048 Alpha virt. eigenvalues -- 24.20317 24.22861 24.24533 35.75521 50.00569 Alpha virt. eigenvalues -- 50.06119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566085 -0.108948 -0.209360 0.105413 -0.085981 -0.181790 2 C -0.108948 5.937889 -0.058302 0.805818 -1.118670 0.083963 3 C -0.209360 -0.058302 7.024861 -1.004791 0.363181 -0.188945 4 C 0.105413 0.805818 -1.004791 12.266745 -1.106452 -3.904552 5 C -0.085981 -1.118670 0.363181 -1.106452 9.728456 -0.669199 6 C -0.181790 0.083963 -0.188945 -3.904552 -0.669199 10.963976 7 C 0.215098 0.097840 0.095154 -0.821659 -0.202817 -1.193092 8 H -0.001909 -0.081974 0.027157 -0.018672 0.019980 0.004000 9 H 0.003859 0.026829 -0.012623 0.034063 -0.053339 0.437161 10 N 0.003249 0.015367 -0.010916 -0.627289 0.492583 0.294754 11 C -0.063577 -0.180470 0.122286 -0.198014 -0.634876 0.112465 12 C 0.001553 0.007101 0.016295 -0.094585 -0.200298 -0.018104 13 C -0.003327 -0.020579 0.009327 -0.130891 -0.231214 0.163484 14 C -0.000142 -0.000503 0.000090 -0.011186 0.071489 0.030993 15 C -0.000086 -0.001108 0.000368 -0.019710 -0.056486 0.019941 16 C 0.000494 0.004816 -0.003738 0.002533 0.030961 0.011432 17 C 0.001538 0.014044 -0.015411 0.021521 -0.161472 0.031765 18 H 0.000022 0.000315 -0.000058 -0.003943 0.005483 0.002892 19 H -0.000000 -0.000002 0.000009 -0.000034 -0.000199 -0.000051 20 H -0.000000 -0.000000 -0.000000 -0.000005 0.000008 0.000001 21 O 0.000000 -0.000003 0.000001 -0.000008 0.000276 -0.000404 22 C 0.000001 0.000017 -0.000012 -0.000033 0.001551 0.000093 23 H 0.000000 0.000000 -0.000000 0.000000 0.000012 0.000006 24 H -0.000000 -0.000000 0.000000 -0.000001 -0.000009 -0.000005 25 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 26 O -0.000016 -0.000255 -0.000427 -0.000952 0.025182 -0.010499 27 H -0.000000 0.000005 0.000005 -0.000160 -0.001396 0.000430 28 H -0.000003 0.000634 0.002615 -0.067024 -0.055319 0.107697 29 H 0.001411 0.028132 -0.088850 0.459936 -0.085599 0.027541 30 H 0.002139 -0.059919 0.388623 -0.043563 0.014769 -0.019877 31 H 0.457827 -0.093954 0.011699 0.005237 -0.004526 0.028662 32 H 0.430963 -0.056317 -0.022089 0.002664 -0.001632 -0.015892 33 H 0.352593 0.039471 -0.044133 -0.009172 0.005710 0.011633 7 8 9 10 11 12 1 C 0.215098 -0.001909 0.003859 0.003249 -0.063577 0.001553 2 C 0.097840 -0.081974 0.026829 0.015367 -0.180470 0.007101 3 C 0.095154 0.027157 -0.012623 -0.010916 0.122286 0.016295 4 C -0.821659 -0.018672 0.034063 -0.627289 -0.198014 -0.094585 5 C -0.202817 0.019980 -0.053339 0.492583 -0.634876 -0.200298 6 C -1.193092 0.004000 0.437161 0.294754 0.112465 -0.018104 7 C 8.265498 0.376052 -0.072692 0.025659 -0.229840 0.056757 8 H 0.376052 0.598570 -0.006794 -0.000189 0.001660 0.000022 9 H -0.072692 -0.006794 0.581464 -0.004539 -0.012385 -0.007644 10 N 0.025659 -0.000189 -0.004539 7.008278 0.042731 0.064192 11 C -0.229840 0.001660 -0.012385 0.042731 8.322057 -1.918884 12 C 0.056757 0.000022 -0.007644 0.064192 -1.918884 9.957378 13 C -0.039458 0.000291 0.002200 -0.123324 -0.626768 1.222051 14 C -0.015947 0.000020 0.001738 0.011797 1.311945 -3.218067 15 C -0.000442 -0.000001 0.000029 -0.032849 0.251830 -1.138730 16 C 0.010278 -0.000006 -0.000609 0.091757 -0.190825 0.318966 17 C 0.026141 -0.000269 -0.002927 -0.073281 -0.719669 0.748300 18 H -0.000157 0.000000 0.000006 0.005387 -0.061498 -0.028952 19 H -0.000005 0.000000 0.000000 -0.000164 0.009403 0.047493 20 H -0.000001 0.000000 -0.000000 0.000068 0.003271 -0.006254 21 O -0.000007 -0.000000 0.000000 -0.000197 0.020628 -0.112936 22 C 0.000011 -0.000000 0.000002 0.000375 -0.004227 -0.001321 23 H 0.000001 -0.000000 0.000000 -0.000004 0.001036 -0.000200 24 H -0.000000 0.000000 -0.000000 -0.000006 -0.000215 -0.000450 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000272 0.001454 26 O -0.004387 -0.000001 -0.000088 0.003909 0.087764 -0.434751 27 H 0.000101 0.000000 -0.000004 -0.000111 -0.010043 0.109952 28 H 0.019707 0.000156 0.001231 -0.032301 0.426152 -0.139606 29 H -0.006796 0.000107 -0.000517 0.009354 0.005576 -0.003217 30 H 0.047895 -0.000494 0.000118 -0.000674 -0.000155 -0.000183 31 H -0.036803 0.005295 -0.000061 -0.000025 -0.000370 0.000023 32 H 0.025246 -0.000030 0.000022 -0.000111 -0.000895 -0.000024 33 H -0.000976 0.000307 0.000014 0.000113 0.001129 0.000007 13 14 15 16 17 18 1 C -0.003327 -0.000142 -0.000086 0.000494 0.001538 0.000022 2 C -0.020579 -0.000503 -0.001108 0.004816 0.014044 0.000315 3 C 0.009327 0.000090 0.000368 -0.003738 -0.015411 -0.000058 4 C -0.130891 -0.011186 -0.019710 0.002533 0.021521 -0.003943 5 C -0.231214 0.071489 -0.056486 0.030961 -0.161472 0.005483 6 C 0.163484 0.030993 0.019941 0.011432 0.031765 0.002892 7 C -0.039458 -0.015947 -0.000442 0.010278 0.026141 -0.000157 8 H 0.000291 0.000020 -0.000001 -0.000006 -0.000269 0.000000 9 H 0.002200 0.001738 0.000029 -0.000609 -0.002927 0.000006 10 N -0.123324 0.011797 -0.032849 0.091757 -0.073281 0.005387 11 C -0.626768 1.311945 0.251830 -0.190825 -0.719669 -0.061498 12 C 1.222051 -3.218067 -1.138730 0.318966 0.748300 -0.028952 13 C 10.687985 -1.950616 -2.383167 -0.464079 -0.029120 0.019539 14 C -1.950616 9.829851 0.769979 0.036350 -1.012922 -0.012376 15 C -2.383167 0.769979 8.167309 -0.219348 0.180019 0.047275 16 C -0.464079 0.036350 -0.219348 7.431561 -0.841528 -0.116000 17 C -0.029120 -1.012922 0.180019 -0.841528 7.647461 0.488127 18 H 0.019539 -0.012376 0.047275 -0.116000 0.488127 0.538630 19 H -0.013158 0.012869 -0.081148 0.416120 -0.054254 -0.005058 20 H -0.077496 -0.164569 0.557222 -0.002388 0.039414 -0.000455 21 O -0.397502 0.247520 0.071230 0.014914 0.029209 0.000221 22 C 0.207784 -0.094343 -0.249282 -0.010690 0.001987 0.000195 23 H 0.005220 -0.020838 -0.002752 0.012887 -0.001913 0.000000 24 H 0.000564 -0.021710 0.006619 0.010225 -0.000296 0.000001 25 H 0.013405 0.008525 -0.008107 -0.001472 0.000221 -0.000000 26 O 0.369231 0.098414 -0.002396 -0.005795 -0.070033 -0.000468 27 H 0.077856 -0.168546 -0.023206 -0.003238 0.002333 0.000041 28 H 0.058837 0.046915 0.002427 -0.014446 -0.045293 -0.000008 29 H 0.000592 0.000047 0.000005 0.000307 -0.000497 0.000047 30 H 0.000000 0.000001 -0.000001 0.000004 -0.000000 0.000000 31 H -0.000009 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 32 H 0.000003 0.000000 -0.000000 -0.000000 -0.000009 0.000000 33 H 0.000001 -0.000000 0.000000 0.000001 0.000010 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 0.000001 0.000000 -0.000000 2 C -0.000002 -0.000000 -0.000003 0.000017 0.000000 -0.000000 3 C 0.000009 -0.000000 0.000001 -0.000012 -0.000000 0.000000 4 C -0.000034 -0.000005 -0.000008 -0.000033 0.000000 -0.000001 5 C -0.000199 0.000008 0.000276 0.001551 0.000012 -0.000009 6 C -0.000051 0.000001 -0.000404 0.000093 0.000006 -0.000005 7 C -0.000005 -0.000001 -0.000007 0.000011 0.000001 -0.000000 8 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 0.000002 0.000000 -0.000000 10 N -0.000164 0.000068 -0.000197 0.000375 -0.000004 -0.000006 11 C 0.009403 0.003271 0.020628 -0.004227 0.001036 -0.000215 12 C 0.047493 -0.006254 -0.112936 -0.001321 -0.000200 -0.000450 13 C -0.013158 -0.077496 -0.397502 0.207784 0.005220 0.000564 14 C 0.012869 -0.164569 0.247520 -0.094343 -0.020838 -0.021710 15 C -0.081148 0.557222 0.071230 -0.249282 -0.002752 0.006619 16 C 0.416120 -0.002388 0.014914 -0.010690 0.012887 0.010225 17 C -0.054254 0.039414 0.029209 0.001987 -0.001913 -0.000296 18 H -0.005058 -0.000455 0.000221 0.000195 0.000000 0.000001 19 H 0.590156 -0.005416 -0.000470 -0.000045 0.000030 0.000031 20 H -0.005416 0.583297 -0.011120 -0.004832 -0.000421 -0.000491 21 O -0.000470 -0.011120 8.594900 0.214550 -0.040709 -0.040484 22 C -0.000045 -0.004832 0.214550 4.832267 0.420676 0.419410 23 H 0.000030 -0.000421 -0.040709 0.420676 0.561782 -0.048587 24 H 0.000031 -0.000491 -0.040484 0.419410 -0.048587 0.561367 25 H -0.000001 0.000179 -0.047750 0.403162 -0.026999 -0.026876 26 O 0.000182 -0.000113 -0.011436 -0.003366 0.000164 0.000123 27 H -0.000005 -0.000126 0.035377 0.001696 -0.000015 0.000009 28 H 0.000031 0.000001 -0.000150 0.000081 0.000000 0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000016 -0.000000 -0.000003 0.001411 0.002139 2 C 0.000000 -0.000255 0.000005 0.000634 0.028132 -0.059919 3 C 0.000000 -0.000427 0.000005 0.002615 -0.088850 0.388623 4 C 0.000000 -0.000952 -0.000160 -0.067024 0.459936 -0.043563 5 C -0.000001 0.025182 -0.001396 -0.055319 -0.085599 0.014769 6 C -0.000000 -0.010499 0.000430 0.107697 0.027541 -0.019877 7 C -0.000000 -0.004387 0.000101 0.019707 -0.006796 0.047895 8 H 0.000000 -0.000001 0.000000 0.000156 0.000107 -0.000494 9 H -0.000000 -0.000088 -0.000004 0.001231 -0.000517 0.000118 10 N 0.000000 0.003909 -0.000111 -0.032301 0.009354 -0.000674 11 C -0.000272 0.087764 -0.010043 0.426152 0.005576 -0.000155 12 C 0.001454 -0.434751 0.109952 -0.139606 -0.003217 -0.000183 13 C 0.013405 0.369231 0.077856 0.058837 0.000592 0.000000 14 C 0.008525 0.098414 -0.168546 0.046915 0.000047 0.000001 15 C -0.008107 -0.002396 -0.023206 0.002427 0.000005 -0.000001 16 C -0.001472 -0.005795 -0.003238 -0.014446 0.000307 0.000004 17 C 0.000221 -0.070033 0.002333 -0.045293 -0.000497 -0.000000 18 H -0.000000 -0.000468 0.000041 -0.000008 0.000047 0.000000 19 H -0.000001 0.000182 -0.000005 0.000031 0.000000 0.000000 20 H 0.000179 -0.000113 -0.000126 0.000001 0.000000 -0.000000 21 O -0.047750 -0.011436 0.035377 -0.000150 -0.000000 0.000000 22 C 0.403162 -0.003366 0.001696 0.000081 -0.000000 -0.000000 23 H -0.026999 0.000164 -0.000015 0.000000 -0.000000 0.000000 24 H -0.026876 0.000123 0.000009 0.000000 0.000000 -0.000000 25 H 0.543284 -0.000010 0.000240 -0.000000 0.000000 0.000000 26 O -0.000010 8.200256 0.264540 0.006694 0.000002 -0.000000 27 H 0.000240 0.264540 0.392554 -0.000226 0.000000 -0.000000 28 H -0.000000 0.006694 -0.000226 0.579693 0.000276 -0.000000 29 H 0.000000 0.000002 0.000000 0.000276 0.569776 -0.006862 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.006862 0.596032 31 H -0.000000 -0.000000 -0.000000 0.000001 0.000021 -0.000088 32 H -0.000000 -0.000000 -0.000000 0.000001 -0.000017 0.002031 33 H 0.000000 0.000000 0.000000 -0.000001 -0.000007 0.001353 31 32 33 1 C 0.457827 0.430963 0.352593 2 C -0.093954 -0.056317 0.039471 3 C 0.011699 -0.022089 -0.044133 4 C 0.005237 0.002664 -0.009172 5 C -0.004526 -0.001632 0.005710 6 C 0.028662 -0.015892 0.011633 7 C -0.036803 0.025246 -0.000976 8 H 0.005295 -0.000030 0.000307 9 H -0.000061 0.000022 0.000014 10 N -0.000025 -0.000111 0.000113 11 C -0.000370 -0.000895 0.001129 12 C 0.000023 -0.000024 0.000007 13 C -0.000009 0.000003 0.000001 14 C -0.000000 0.000000 -0.000000 15 C -0.000000 -0.000000 0.000000 16 C -0.000000 -0.000000 0.000001 17 C -0.000000 -0.000009 0.000010 18 H 0.000000 0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 21 O -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 25 H -0.000000 -0.000000 0.000000 26 O -0.000000 -0.000000 0.000000 27 H -0.000000 -0.000000 0.000000 28 H 0.000001 0.000001 -0.000001 29 H 0.000021 -0.000017 -0.000007 30 H -0.000088 0.002031 0.001353 31 H 0.564910 -0.025087 -0.028001 32 H -0.025087 0.571039 -0.038272 33 H -0.028001 -0.038272 0.570643 Mulliken charges: 1 1 C -0.487105 2 C 0.718762 3 C -0.402018 4 C 0.358766 5 C -0.090154 6 C -0.130479 7 C -0.636359 8 H 0.076721 9 H 0.085484 10 N -0.163592 11 C 0.133050 12 C 0.772666 13 C -0.347661 14 C 0.213220 15 C 0.144567 16 C -0.519443 17 C -0.203197 18 H 0.120790 19 H 0.083686 20 H 0.090225 21 O -0.565650 22 C -0.135706 23 H 0.140622 24 H 0.140781 25 H 0.141019 26 O -0.511468 27 H 0.321937 28 H 0.101227 29 H 0.089231 30 H 0.078850 31 H 0.115249 32 H 0.128405 33 H 0.137575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105877 2 C 0.718762 3 C -0.323168 4 C 0.447997 5 C -0.090154 6 C -0.044995 7 C -0.559638 10 N -0.163592 11 C 0.234277 12 C 0.772666 13 C -0.347661 14 C 0.213220 15 C 0.234792 16 C -0.435757 17 C -0.082406 21 O -0.565650 22 C 0.286715 26 O -0.189531 Electronic spatial extent (au): = 7634.7008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5878 Y= -1.1202 Z= -0.0886 Tot= 3.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0295 YY= -102.1242 ZZ= -109.9781 XY= 1.0693 XZ= -0.6410 YZ= -1.9375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3478 YY= -7.7469 ZZ= -15.6009 XY= 1.0693 XZ= -0.6410 YZ= -1.9375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.6231 YYY= -15.4507 ZZZ= -4.4832 XYY= -22.4137 XXY= -26.2200 XXZ= -10.3033 XZZ= -8.6957 YZZ= -8.2672 YYZ= 0.4343 XYZ= -14.9939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7806.5463 YYYY= -903.3220 ZZZZ= -233.1233 XXXY= 154.1328 XXXZ= -15.3968 YYYX= 57.1963 YYYZ= 5.4787 ZZZX= 7.9327 ZZZY= -1.4200 XXYY= -1607.8371 XXZZ= -1627.9378 YYZZ= -202.7216 XXYZ= -23.6368 YYXZ= 2.9859 ZZXY= 25.9567 N-N= 1.174729844657D+03 E-N=-4.180338171910D+03 KE= 7.828137023531D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H15N1O2\BESSELMAN\15 -Mar-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C15H15 O2N imine o-vanilin p-toluidine\\0,1\C,0.7852710549,-0.278595067,-0.31 63768357\C,0.3984395654,-0.1487159906,1.1351894748\C,1.1487227031,-0.7 73808953,2.1367618068\C,0.7827570022,-0.6891501066,3.4704944805\C,-0.3 355095399,0.0589191051,3.8584149511\C,-1.0990387536,0.6764545819,2.861 4159363\C,-0.7323376229,0.5685959227,1.5247074528\H,-1.3458547692,1.04 72392457,0.7685900963\H,-1.9992109366,1.2163036441,3.1300254623\N,-0.6 581047633,0.1028119701,5.224685936\C,-1.1270038731,1.1740024119,5.7370 02467\C,-1.5351828004,1.2504096528,7.1418244025\C,-2.0193870111,2.4547 820813,7.6584787264\C,-2.4155974461,2.5426707935,9.0047721402\C,-2.328 6845647,1.4365098674,9.831770283\C,-1.8435426166,0.2281728566,9.315807 1619\C,-1.455214902,0.1367952921,7.9957823619\H,-1.0794797798,-0.79020 26699,7.5842960229\H,-1.7770738729,-0.6359131258,9.964891997\H,-2.6313 579993,1.4971222254,10.8681356644\O,-2.869151483,3.7874244863,9.366423 1219\C,-3.2916646533,3.9856403755,10.7096745132\H,-4.1346193744,3.3340 892729,10.9559308089\H,-2.4710422026,3.8055494253,11.409578999\H,-3.60 44807352,5.0252129815,10.7762746138\O,-2.1133535656,3.556175356,6.8623 209107\H,-2.4652196672,4.279254348,7.4010535671\H,-1.2329046782,2.0927 043798,5.1538872176\H,1.3620242145,-1.1887993738,4.2374061438\H,2.0300 527975,-1.3453994033,1.8644313302\H,0.2132112432,0.4076921557,-0.94279 39245\H,1.8466526322,-0.0648572142,-0.466114024\H,0.6050283175,-1.2925 831835,-0.6867435544\\Version=ES64L-G16RevC.01\State=1-A\HF=-786.04671 89\RMSD=5.623e-09\RMSF=1.277e-06\Dipole=-0.5658073,0.846619,1.0728745\ Quadrupole=-6.7223457,-5.0182459,11.7405917,-5.8808916,-7.4956425,6.52 45326\PG=C01 [X(C15H15N1O2)]\\@ The archive entry for this job was punched. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 1 days 0 hours 58 minutes 38.1 seconds. Elapsed time: 1 days 1 hours 3 minutes 28.6 seconds. File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 21:37:36 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/33153/Gau-1449181.chk" ------------------------------------- C15H15O2N imine o-vanilin p-toluidine ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.7852710549,-0.278595067,-0.3163768357 C,0,0.3984395654,-0.1487159906,1.1351894748 C,0,1.1487227031,-0.773808953,2.1367618068 C,0,0.7827570022,-0.6891501066,3.4704944805 C,0,-0.3355095399,0.0589191051,3.8584149511 C,0,-1.0990387536,0.6764545819,2.8614159363 C,0,-0.7323376229,0.5685959227,1.5247074528 H,0,-1.3458547692,1.0472392457,0.7685900963 H,0,-1.9992109366,1.2163036441,3.1300254623 N,0,-0.6581047633,0.1028119701,5.224685936 C,0,-1.1270038731,1.1740024119,5.737002467 C,0,-1.5351828004,1.2504096528,7.1418244025 C,0,-2.0193870111,2.4547820813,7.6584787264 C,0,-2.4155974461,2.5426707935,9.0047721402 C,0,-2.3286845647,1.4365098674,9.831770283 C,0,-1.8435426166,0.2281728566,9.3158071619 C,0,-1.455214902,0.1367952921,7.9957823619 H,0,-1.0794797798,-0.7902026699,7.5842960229 H,0,-1.7770738729,-0.6359131258,9.964891997 H,0,-2.6313579993,1.4971222254,10.8681356644 O,0,-2.869151483,3.7874244863,9.3664231219 C,0,-3.2916646533,3.9856403755,10.7096745132 H,0,-4.1346193744,3.3340892729,10.9559308089 H,0,-2.4710422026,3.8055494253,11.409578999 H,0,-3.6044807352,5.0252129815,10.7762746138 O,0,-2.1133535656,3.556175356,6.8623209107 H,0,-2.4652196672,4.279254348,7.4010535671 H,0,-1.2329046782,2.0927043798,5.1538872176 H,0,1.3620242145,-1.1887993738,4.2374061438 H,0,2.0300527975,-1.3453994033,1.8644313302 H,0,0.2132112432,0.4076921557,-0.9427939245 H,0,1.8466526322,-0.0648572142,-0.466114024 H,0,0.6050283175,-1.2925831835,-0.6867435544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3989 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3946 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3856 calculate D2E/DX2 analytically ! ! R8 R(3,30) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R10 R(4,29) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3994 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4045 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3903 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.2766 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4649 calculate D2E/DX2 analytically ! ! R18 R(11,28) 1.0933 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3971 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4061 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.3623 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3839 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.3733 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4006 calculate D2E/DX2 analytically ! ! R26 R(15,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.379 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.0828 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.422 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0935 calculate D2E/DX2 analytically ! ! R32 R(22,24) 1.0935 calculate D2E/DX2 analytically ! ! R33 R(22,25) 1.0877 calculate D2E/DX2 analytically ! ! R34 R(26,27) 0.9679 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 111.3451 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 111.3565 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.3048 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 107.9063 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 107.5836 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.1419 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8761 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4129 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.694 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3468 calculate D2E/DX2 analytically ! ! A11 A(2,3,30) 119.4253 calculate D2E/DX2 analytically ! ! A12 A(4,3,30) 119.225 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6801 calculate D2E/DX2 analytically ! ! A14 A(3,4,29) 120.8012 calculate D2E/DX2 analytically ! ! A15 A(5,4,29) 118.5139 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.3023 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.0101 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 123.6372 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.4539 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.7723 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7461 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.4871 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3896 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.1213 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 120.0633 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 122.0696 calculate D2E/DX2 analytically ! ! A27 A(10,11,28) 121.778 calculate D2E/DX2 analytically ! ! A28 A(12,11,28) 116.1464 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.7467 calculate D2E/DX2 analytically ! ! A30 A(11,12,17) 121.6974 calculate D2E/DX2 analytically ! ! A31 A(13,12,17) 118.5558 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 120.3714 calculate D2E/DX2 analytically ! ! A33 A(12,13,26) 120.3146 calculate D2E/DX2 analytically ! ! A34 A(14,13,26) 119.3139 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 120.299 calculate D2E/DX2 analytically ! ! A36 A(13,14,21) 113.6942 calculate D2E/DX2 analytically ! ! A37 A(15,14,21) 126.0069 calculate D2E/DX2 analytically ! ! A38 A(14,15,16) 119.4203 calculate D2E/DX2 analytically ! ! A39 A(14,15,20) 120.6874 calculate D2E/DX2 analytically ! ! A40 A(16,15,20) 119.8923 calculate D2E/DX2 analytically ! ! A41 A(15,16,17) 120.4873 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 119.2696 calculate D2E/DX2 analytically ! ! A43 A(17,16,19) 120.2431 calculate D2E/DX2 analytically ! ! A44 A(12,17,16) 120.8661 calculate D2E/DX2 analytically ! ! A45 A(12,17,18) 117.8821 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 121.2518 calculate D2E/DX2 analytically ! ! A47 A(14,21,22) 118.2445 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 111.0215 calculate D2E/DX2 analytically ! ! A49 A(21,22,24) 111.0189 calculate D2E/DX2 analytically ! ! A50 A(21,22,25) 106.0528 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 109.6481 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 109.5118 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 109.5152 calculate D2E/DX2 analytically ! ! A54 A(13,26,27) 107.6841 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) -169.6861 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,7) 11.85 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -49.2052 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,7) 132.3309 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) 70.2783 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,7) -108.1855 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.338 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,30) 1.0398 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.1814 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,30) 179.5592 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.249 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.2361 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.7381 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -178.7471 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.7176 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,29) 179.0943 calculate D2E/DX2 analytically ! ! D17 D(30,3,4,5) 178.9034 calculate D2E/DX2 analytically ! ! D18 D(30,3,4,29) -0.2848 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 2.2833 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.7968 calculate D2E/DX2 analytically ! ! D21 D(29,4,5,6) -178.5103 calculate D2E/DX2 analytically ! ! D22 D(29,4,5,10) -0.9969 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -1.373 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 176.7084 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -178.7361 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.6547 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 143.9189 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) -38.7108 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) -0.1303 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) 179.3562 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) -178.2122 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) 1.2743 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) 177.1631 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,28) -3.7615 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 178.8319 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,17) -1.2301 calculate D2E/DX2 analytically ! ! D37 D(28,11,12,13) -0.2926 calculate D2E/DX2 analytically ! ! D38 D(28,11,12,17) 179.6454 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) 179.9617 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,26) 0.008 calculate D2E/DX2 analytically ! ! D41 D(17,12,13,14) 0.0218 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,26) -179.9319 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,16) 179.9662 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,18) 0.0184 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,16) -0.0952 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 179.9571 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,15) 0.0499 calculate D2E/DX2 analytically ! ! D48 D(12,13,14,21) -179.973 calculate D2E/DX2 analytically ! ! D49 D(26,13,14,15) -179.9959 calculate D2E/DX2 analytically ! ! D50 D(26,13,14,21) -0.0188 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,27) -179.9028 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) 0.143 calculate D2E/DX2 analytically ! ! D53 D(13,14,15,16) -0.0493 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,20) 179.9816 calculate D2E/DX2 analytically ! ! D55 D(21,14,15,16) 179.9766 calculate D2E/DX2 analytically ! ! D56 D(21,14,15,20) 0.0075 calculate D2E/DX2 analytically ! ! D57 D(13,14,21,22) -179.8205 calculate D2E/DX2 analytically ! ! D58 D(15,14,21,22) 0.155 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,17) -0.0237 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,19) -179.9673 calculate D2E/DX2 analytically ! ! D61 D(20,15,16,17) 179.9456 calculate D2E/DX2 analytically ! ! D62 D(20,15,16,19) 0.002 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,12) 0.0971 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -179.9569 calculate D2E/DX2 analytically ! ! D65 D(19,16,17,12) -179.9598 calculate D2E/DX2 analytically ! ! D66 D(19,16,17,18) -0.0138 calculate D2E/DX2 analytically ! ! D67 D(14,21,22,23) -61.2175 calculate D2E/DX2 analytically ! ! D68 D(14,21,22,24) 61.0284 calculate D2E/DX2 analytically ! ! D69 D(14,21,22,25) 179.9067 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.785271 -0.278595 -0.316377 2 6 0 0.398440 -0.148716 1.135189 3 6 0 1.148723 -0.773809 2.136762 4 6 0 0.782757 -0.689150 3.470494 5 6 0 -0.335510 0.058919 3.858415 6 6 0 -1.099039 0.676455 2.861416 7 6 0 -0.732338 0.568596 1.524707 8 1 0 -1.345855 1.047239 0.768590 9 1 0 -1.999211 1.216304 3.130025 10 7 0 -0.658105 0.102812 5.224686 11 6 0 -1.127004 1.174002 5.737002 12 6 0 -1.535183 1.250410 7.141824 13 6 0 -2.019387 2.454782 7.658479 14 6 0 -2.415597 2.542671 9.004772 15 6 0 -2.328685 1.436510 9.831770 16 6 0 -1.843543 0.228173 9.315807 17 6 0 -1.455215 0.136795 7.995782 18 1 0 -1.079480 -0.790203 7.584296 19 1 0 -1.777074 -0.635913 9.964892 20 1 0 -2.631358 1.497122 10.868136 21 8 0 -2.869151 3.787424 9.366423 22 6 0 -3.291665 3.985640 10.709675 23 1 0 -4.134619 3.334089 10.955931 24 1 0 -2.471042 3.805549 11.409579 25 1 0 -3.604481 5.025213 10.776275 26 8 0 -2.113354 3.556175 6.862321 27 1 0 -2.465220 4.279254 7.401054 28 1 0 -1.232905 2.092704 5.153887 29 1 0 1.362024 -1.188799 4.237406 30 1 0 2.030053 -1.345399 1.864431 31 1 0 0.213211 0.407692 -0.942794 32 1 0 1.846653 -0.064857 -0.466114 33 1 0 0.605028 -1.292583 -0.686744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507830 0.000000 3 C 2.528878 1.398861 0.000000 4 C 3.809062 2.427636 1.385619 0.000000 5 C 4.335776 2.828029 2.420841 1.400218 0.000000 6 C 3.815902 2.429651 2.771429 2.403541 1.399405 7 C 2.531889 1.394603 2.390617 2.768307 2.421453 8 H 2.734353 2.146454 3.378021 3.853093 3.397733 9 H 4.676083 3.404611 3.854427 3.389103 2.153600 10 N 5.738657 4.231257 3.683526 2.404262 1.404525 11 C 6.512314 5.025261 4.683442 3.500797 2.323567 12 C 7.959091 6.463444 6.029217 4.755355 3.693189 13 C 8.884581 7.428149 7.137932 5.939321 4.797508 14 C 10.251289 8.780245 8.418609 7.162567 6.081182 15 C 10.752823 9.250982 8.728747 7.393601 6.446044 16 C 9.997322 8.490644 7.841958 6.473532 5.664445 17 C 8.618835 7.112333 6.475941 5.115558 4.286912 18 H 8.133859 6.647310 5.885642 4.516802 3.893159 19 H 10.601782 9.106803 8.358165 6.980886 6.312683 20 H 11.828772 10.325633 9.781770 8.435702 7.515020 21 O 11.119529 9.691417 9.445431 8.254582 7.117531 22 C 12.505156 11.062574 10.764025 9.532067 8.431948 23 H 12.818804 11.363341 11.070965 9.818289 8.691071 24 H 12.836738 11.376872 10.957115 9.686000 8.695851 25 H 13.055544 11.650898 11.439527 10.260420 9.121789 26 O 8.639513 7.268794 7.191718 6.157494 4.941152 27 H 9.534066 8.189537 8.142898 7.119248 5.907384 28 H 6.294433 4.882129 4.795007 3.825626 2.572907 29 H 4.679536 3.410867 2.151841 1.083214 2.140574 30 H 2.728274 2.150815 1.085183 2.136785 3.397641 31 H 1.091165 2.159147 3.428526 4.583073 4.845033 32 H 1.092994 2.160677 2.786518 4.125349 4.845483 33 H 1.094455 2.161146 2.921800 4.204563 4.834215 6 7 8 9 10 6 C 0.000000 7 C 1.390285 0.000000 8 H 2.139701 1.084996 0.000000 9 H 1.083466 2.145120 2.455979 0.000000 10 N 2.471545 3.729920 4.606705 2.725075 0.000000 11 C 2.918447 4.273840 4.974845 2.749339 1.276630 12 C 4.340685 5.715018 6.379282 4.038690 2.400347 13 C 5.198202 6.545024 7.064375 4.694798 3.648041 14 C 6.554153 7.917178 8.438919 6.036992 4.830191 15 C 7.118676 8.503463 9.124622 6.713451 5.078859 16 C 6.512635 7.877303 8.600784 6.266142 4.261250 17 C 5.174921 6.525627 7.285134 5.013667 2.883663 18 H 4.945408 6.219763 7.064064 4.971167 2.557888 19 H 7.255440 8.589472 9.359002 7.084875 4.926191 20 H 8.193232 9.579566 10.190963 7.768965 6.138921 21 O 7.424726 8.741815 9.151600 6.801479 5.968173 22 C 8.795083 10.128671 10.547300 8.172560 7.217832 23 H 9.044277 10.400550 10.806887 8.383900 7.441403 24 H 9.205690 10.545693 11.050112 8.687797 7.433028 25 H 9.371976 10.663120 11.003609 8.691939 7.983189 26 O 5.032779 6.270802 6.634559 4.406593 4.089660 27 H 5.954404 7.162633 7.462471 5.276411 5.044295 28 H 2.697982 3.967924 4.509610 2.334806 2.072457 29 H 3.380733 3.851431 4.936108 4.278868 2.593049 30 H 3.856564 3.377809 4.280460 4.939536 4.540354 31 H 4.033143 2.647360 2.401779 4.704947 6.236181 32 H 4.505452 3.319009 3.599077 5.418880 6.219898 33 H 4.401181 3.184816 3.376198 5.257785 6.203840 11 12 13 14 15 11 C 0.000000 12 C 1.464914 0.000000 13 C 2.475644 1.397104 0.000000 14 C 3.769887 2.432210 1.406134 0.000000 15 C 4.275520 2.810709 2.419864 1.383861 0.000000 16 C 3.770393 2.422035 2.781267 2.404348 1.400592 17 C 2.507111 1.405623 2.409383 2.780042 2.413102 18 H 2.696823 2.137182 3.379180 3.861477 3.401456 19 H 4.644721 3.403885 3.864021 3.381263 2.148705 20 H 5.356866 3.892026 3.404926 2.147521 1.081359 21 O 4.799765 3.628327 2.327039 1.373286 2.456716 22 C 6.108890 4.826621 3.643077 2.399239 2.862885 23 H 6.399136 5.064208 4.015044 2.718161 2.850604 24 H 6.396062 5.061452 4.012396 2.716806 2.849929 25 H 6.809110 5.633859 4.340540 3.273329 3.924097 26 O 2.813179 2.393524 1.362264 2.389276 3.654720 27 H 3.768617 3.179004 1.895715 2.364339 3.742756 28 H 1.093276 2.180075 2.650025 4.053461 4.849115 29 H 3.745248 4.772755 6.034349 7.135970 7.197950 30 H 5.595641 6.877500 8.025604 9.266357 9.498216 31 H 6.855880 8.314331 9.119044 10.508227 11.118045 32 H 6.989711 8.428966 9.343653 10.708112 11.213116 33 H 7.095667 8.504928 9.516987 10.851674 11.255832 16 17 18 19 20 16 C 0.000000 17 C 1.378990 0.000000 18 H 2.149189 1.081584 0.000000 19 H 1.082762 2.139641 2.485494 0.000000 20 H 2.154207 3.388837 4.292294 2.468905 0.000000 21 O 3.704417 4.147887 5.228152 4.595293 2.749031 22 C 4.261277 5.054836 6.121309 4.920106 2.579503 23 H 4.193537 5.115113 6.140976 4.722404 2.375279 24 H 4.192286 5.113284 6.139232 4.721790 2.376489 25 H 5.314646 6.020557 7.098128 6.003841 3.660988 26 O 4.143428 3.661972 4.525610 5.226149 4.533716 27 H 4.523718 4.305088 5.258635 5.586205 4.448429 28 H 4.601188 3.457075 3.773802 5.557629 5.912954 29 H 6.170383 4.880515 4.161910 6.554671 8.193159 30 H 8.544230 7.206765 6.534087 8.978588 10.529737 31 H 10.464290 9.096987 8.707311 11.136784 12.197397 32 H 10.458938 9.085521 8.596364 11.057277 12.286479 33 H 10.409573 9.037366 8.455770 10.934485 12.319573 21 22 23 24 25 21 O 0.000000 22 C 1.422017 0.000000 23 H 2.081696 1.093496 0.000000 24 H 2.081659 1.093490 1.787613 0.000000 25 H 2.015071 1.087658 1.781354 1.781386 0.000000 26 O 2.625878 4.046602 4.570829 4.568116 4.438532 27 H 2.065850 3.422892 4.039478 4.036422 3.639572 28 H 4.826473 6.220006 6.604899 6.603068 6.770171 29 H 8.304966 9.503784 9.788166 9.543374 10.297423 30 H 10.326082 11.618046 11.939688 11.743167 12.318832 31 H 11.278453 12.683292 13.001811 13.089376 13.161795 32 H 11.565365 12.950177 13.333850 13.215696 13.491292 33 H 11.787390 13.149989 13.394858 13.482366 13.749011 26 27 28 29 30 26 O 0.000000 27 H 0.967929 0.000000 28 H 2.415716 3.368881 0.000000 29 H 6.440746 7.386208 4.282740 0.000000 30 H 8.134627 9.082862 5.769573 2.470181 0.000000 31 H 8.731877 9.580333 6.488454 5.541031 3.775547 32 H 9.082923 9.967742 6.761890 4.860166 2.665495 33 H 9.374883 10.290008 6.996509 4.983078 2.922666 31 32 33 31 H 0.000000 32 H 1.765972 0.000000 33 H 1.763524 1.760006 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 6.539624 -0.728214 -0.055775 2 6 0 5.082250 -0.342623 -0.025249 3 6 0 4.640942 0.843751 -0.620712 4 6 0 3.309635 1.224399 -0.569031 5 6 0 2.357082 0.408980 0.054143 6 6 0 2.792435 -0.773059 0.663721 7 6 0 4.134127 -1.134954 0.621428 8 1 0 4.449675 -2.050725 1.110315 9 1 0 2.084568 -1.394772 1.198786 10 7 0 1.024276 0.851422 0.077881 11 6 0 0.069487 0.011454 -0.034439 12 6 0 -1.336089 0.416339 0.045530 13 6 0 -2.342808 -0.540059 -0.108477 14 6 0 -3.696216 -0.166088 -0.033346 15 6 0 -4.044254 1.154028 0.193004 16 6 0 -3.036560 2.114387 0.347673 17 6 0 -1.707926 1.752105 0.276277 18 1 0 -0.919793 2.483318 0.394587 19 1 0 -3.311623 3.146470 0.525208 20 1 0 -5.083057 1.448626 0.251647 21 8 0 -4.568345 -1.213187 -0.203320 22 6 0 -5.963343 -0.942638 -0.149343 23 1 0 -6.247370 -0.540189 0.826924 24 1 0 -6.257694 -0.242032 -0.935619 25 1 0 -6.461086 -1.896657 -0.307776 26 8 0 -2.022919 -1.845207 -0.332135 27 1 0 -2.850261 -2.341335 -0.411182 28 1 0 0.255407 -1.051329 -0.211015 29 1 0 2.980078 2.152192 -1.020634 30 1 0 5.356205 1.485205 -1.125249 31 1 0 6.686461 -1.753509 0.287517 32 1 0 6.951077 -0.649662 -1.065316 33 1 0 7.137282 -0.075244 0.587860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4484841 0.1477786 0.1365049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 612 symmetry adapted cartesian basis functions of A symmetry. There are 576 symmetry adapted basis functions of A symmetry. 576 basis functions, 876 primitive gaussians, 612 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1174.7298446567 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. NBasis= 576 RedAO= T EigKep= 1.29D-06 NBF= 576 NBsUse= 575 1.00D-06 EigRej= 2.50D-07 NBFU= 575 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33153/Gau-1449181.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) = -786.046718916 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 575 NBasis= 576 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 575 NOA= 64 NOB= 64 NVA= 511 NVB= 511 **** Warning!!: The largest alpha MO coefficient is 0.19330794D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 4.76D+02 1.59D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 7.61D+01 1.44D+00. 99 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 9.46D-01 1.58D-01. 99 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 4.67D-03 5.27D-03. 99 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 1.28D-05 2.66D-04. 96 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 2.04D-08 1.16D-05. 40 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 2.68D-11 4.33D-07. 3 vectors produced by pass 7 Test12= 3.27D-14 1.00D-09 XBig12= 3.53D-14 2.55D-08. 1 vectors produced by pass 8 Test12= 3.27D-14 1.00D-09 XBig12= 4.60D-17 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 635 with 102 vectors. Isotropic polarizability for W= 0.000000 224.06 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17798 -19.16302 -14.30652 -10.24473 -10.24315 Alpha occ. eigenvalues -- -10.24205 -10.21328 -10.19833 -10.18529 -10.18421 Alpha occ. eigenvalues -- -10.17611 -10.17537 -10.17168 -10.16780 -10.16702 Alpha occ. eigenvalues -- -10.16605 -10.16456 -10.16410 -1.09759 -1.06661 Alpha occ. eigenvalues -- -0.93490 -0.86541 -0.84902 -0.78438 -0.76642 Alpha occ. eigenvalues -- -0.75579 -0.74432 -0.71454 -0.69128 -0.64679 Alpha occ. eigenvalues -- -0.62499 -0.61127 -0.59249 -0.56925 -0.56115 Alpha occ. eigenvalues -- -0.52818 -0.52458 -0.49333 -0.49209 -0.47479 Alpha occ. eigenvalues -- -0.46758 -0.46058 -0.45052 -0.44320 -0.43086 Alpha occ. eigenvalues -- -0.42603 -0.41910 -0.41737 -0.41023 -0.39185 Alpha occ. eigenvalues -- -0.38995 -0.37568 -0.36271 -0.36195 -0.35671 Alpha occ. eigenvalues -- -0.35527 -0.34729 -0.33931 -0.32050 -0.27611 Alpha occ. eigenvalues -- -0.25265 -0.24968 -0.22711 -0.21469 Alpha virt. eigenvalues -- -0.06286 -0.01054 -0.00654 -0.00286 -0.00132 Alpha virt. eigenvalues -- 0.00290 0.00983 0.01812 0.02587 0.02842 Alpha virt. eigenvalues -- 0.03606 0.03757 0.03804 0.04547 0.04657 Alpha virt. eigenvalues -- 0.05299 0.05783 0.06266 0.06462 0.06893 Alpha virt. eigenvalues -- 0.07267 0.07619 0.08360 0.08759 0.09222 Alpha virt. eigenvalues -- 0.09343 0.10042 0.10963 0.11311 0.11578 Alpha virt. eigenvalues -- 0.11867 0.12066 0.12953 0.13188 0.13678 Alpha virt. eigenvalues -- 0.14047 0.14462 0.14577 0.15083 0.15384 Alpha virt. eigenvalues -- 0.15802 0.16130 0.16220 0.16426 0.16825 Alpha virt. eigenvalues -- 0.16939 0.17707 0.17808 0.18278 0.18812 Alpha virt. eigenvalues -- 0.18943 0.19223 0.19650 0.19949 0.20460 Alpha virt. eigenvalues -- 0.20599 0.20933 0.21167 0.21577 0.21685 Alpha virt. eigenvalues -- 0.21932 0.22529 0.22647 0.23022 0.23423 Alpha virt. eigenvalues -- 0.23528 0.24204 0.24344 0.24665 0.25079 Alpha virt. eigenvalues -- 0.25178 0.25671 0.25911 0.26354 0.26746 Alpha virt. eigenvalues -- 0.27289 0.27463 0.27774 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-0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000016 -0.000000 -0.000003 0.001411 0.002139 2 C 0.000000 -0.000255 0.000005 0.000634 0.028132 -0.059919 3 C 0.000000 -0.000427 0.000005 0.002615 -0.088850 0.388623 4 C 0.000000 -0.000952 -0.000160 -0.067024 0.459936 -0.043563 5 C -0.000001 0.025182 -0.001396 -0.055319 -0.085599 0.014769 6 C -0.000000 -0.010499 0.000430 0.107697 0.027541 -0.019877 7 C -0.000000 -0.004387 0.000101 0.019707 -0.006796 0.047895 8 H 0.000000 -0.000001 0.000000 0.000156 0.000107 -0.000494 9 H -0.000000 -0.000088 -0.000004 0.001231 -0.000517 0.000118 10 N 0.000000 0.003909 -0.000111 -0.032301 0.009354 -0.000674 11 C -0.000272 0.087764 -0.010043 0.426152 0.005576 -0.000155 12 C 0.001454 -0.434751 0.109952 -0.139606 -0.003217 -0.000183 13 C 0.013405 0.369231 0.077856 0.058837 0.000592 0.000000 14 C 0.008525 0.098414 -0.168546 0.046915 0.000047 0.000001 15 C -0.008108 -0.002396 -0.023206 0.002427 0.000005 -0.000001 16 C -0.001472 -0.005795 -0.003238 -0.014446 0.000307 0.000004 17 C 0.000221 -0.070033 0.002333 -0.045293 -0.000497 -0.000000 18 H -0.000000 -0.000468 0.000041 -0.000008 0.000047 0.000000 19 H -0.000001 0.000182 -0.000005 0.000031 0.000000 0.000000 20 H 0.000179 -0.000113 -0.000126 0.000001 0.000000 -0.000000 21 O -0.047750 -0.011436 0.035377 -0.000150 -0.000000 0.000000 22 C 0.403162 -0.003366 0.001696 0.000081 -0.000000 -0.000000 23 H -0.026999 0.000164 -0.000015 0.000000 -0.000000 0.000000 24 H -0.026876 0.000123 0.000009 0.000000 0.000000 -0.000000 25 H 0.543284 -0.000010 0.000240 -0.000000 0.000000 0.000000 26 O -0.000010 8.200256 0.264540 0.006694 0.000002 -0.000000 27 H 0.000240 0.264540 0.392554 -0.000226 0.000000 -0.000000 28 H -0.000000 0.006694 -0.000226 0.579693 0.000276 -0.000000 29 H 0.000000 0.000002 0.000000 0.000276 0.569776 -0.006862 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.006862 0.596032 31 H -0.000000 -0.000000 -0.000000 0.000001 0.000021 -0.000088 32 H -0.000000 -0.000000 -0.000000 0.000001 -0.000017 0.002031 33 H 0.000000 0.000000 0.000000 -0.000001 -0.000007 0.001353 31 32 33 1 C 0.457827 0.430963 0.352593 2 C -0.093954 -0.056317 0.039472 3 C 0.011699 -0.022089 -0.044133 4 C 0.005237 0.002664 -0.009172 5 C -0.004526 -0.001632 0.005710 6 C 0.028662 -0.015892 0.011633 7 C -0.036803 0.025246 -0.000976 8 H 0.005295 -0.000030 0.000307 9 H -0.000061 0.000022 0.000014 10 N -0.000025 -0.000111 0.000113 11 C -0.000370 -0.000895 0.001129 12 C 0.000023 -0.000024 0.000007 13 C -0.000009 0.000003 0.000001 14 C -0.000000 0.000000 -0.000000 15 C -0.000000 -0.000000 0.000000 16 C -0.000000 -0.000000 0.000001 17 C -0.000000 -0.000009 0.000010 18 H 0.000000 0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 -0.000000 21 O -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 25 H -0.000000 -0.000000 0.000000 26 O -0.000000 -0.000000 0.000000 27 H -0.000000 -0.000000 0.000000 28 H 0.000001 0.000001 -0.000001 29 H 0.000021 -0.000017 -0.000007 30 H -0.000088 0.002031 0.001353 31 H 0.564910 -0.025086 -0.028001 32 H -0.025086 0.571039 -0.038272 33 H -0.028001 -0.038272 0.570643 Mulliken charges: 1 1 C -0.487106 2 C 0.718762 3 C -0.402018 4 C 0.358766 5 C -0.090154 6 C -0.130479 7 C -0.636359 8 H 0.076721 9 H 0.085484 10 N -0.163593 11 C 0.133050 12 C 0.772666 13 C -0.347661 14 C 0.213220 15 C 0.144567 16 C -0.519443 17 C -0.203196 18 H 0.120790 19 H 0.083686 20 H 0.090225 21 O -0.565650 22 C -0.135706 23 H 0.140622 24 H 0.140781 25 H 0.141019 26 O -0.511468 27 H 0.321937 28 H 0.101227 29 H 0.089231 30 H 0.078850 31 H 0.115249 32 H 0.128405 33 H 0.137575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105877 2 C 0.718762 3 C -0.323168 4 C 0.447997 5 C -0.090154 6 C -0.044995 7 C -0.559638 10 N -0.163593 11 C 0.234277 12 C 0.772666 13 C -0.347661 14 C 0.213220 15 C 0.234792 16 C -0.435757 17 C -0.082406 21 O -0.565650 22 C 0.286715 26 O -0.189531 APT charges: 1 1 C 0.079477 2 C 0.050328 3 C -0.043353 4 C -0.078351 5 C 0.330542 6 C -0.091761 7 C -0.083869 8 H 0.012671 9 H 0.040436 10 N -0.589063 11 C 0.557208 12 C -0.189509 13 C 0.356607 14 C 0.543012 15 C -0.104919 16 C -0.123546 17 C -0.048929 18 H 0.081493 19 H 0.024323 20 H 0.052025 21 O -0.954070 22 C 0.563275 23 H -0.032241 24 H -0.031739 25 H 0.000350 26 O -0.645178 27 H 0.341090 28 H 0.014748 29 H 0.049359 30 H 0.012982 31 H -0.017329 32 H -0.032624 33 H -0.043447 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013923 2 C 0.050328 3 C -0.030371 4 C -0.028992 5 C 0.330542 6 C -0.051324 7 C -0.071198 10 N -0.589063 11 C 0.571957 12 C -0.189509 13 C 0.356607 14 C 0.543012 15 C -0.052893 16 C -0.099223 17 C 0.032564 21 O -0.954070 22 C 0.499644 26 O -0.304087 Electronic spatial extent (au): = 7634.7008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5878 Y= -1.1202 Z= -0.0886 Tot= 3.7597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0296 YY= -102.1242 ZZ= -109.9781 XY= 1.0693 XZ= -0.6410 YZ= -1.9375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3477 YY= -7.7469 ZZ= -15.6008 XY= 1.0693 XZ= -0.6410 YZ= -1.9375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.6232 YYY= -15.4507 ZZZ= -4.4832 XYY= -22.4137 XXY= -26.2200 XXZ= -10.3033 XZZ= -8.6957 YZZ= -8.2672 YYZ= 0.4343 XYZ= -14.9939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7806.5477 YYYY= -903.3220 ZZZZ= -233.1233 XXXY= 154.1329 XXXZ= -15.3967 YYYX= 57.1963 YYYZ= 5.4787 ZZZX= 7.9327 ZZZY= -1.4200 XXYY= -1607.8371 XXZZ= -1627.9379 YYZZ= -202.7216 XXYZ= -23.6368 YYXZ= 2.9859 ZZXY= 25.9567 N-N= 1.174729844657D+03 E-N=-4.180338167166D+03 KE= 7.828137011235D+02 Exact polarizability: 365.844 -5.848 186.236 -4.801 -5.916 120.095 Approx polarizability: 463.980 1.308 325.823 -8.612 -12.437 197.385 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9730 -0.8814 -0.0010 -0.0008 0.0003 1.1746 Low frequencies --- 10.1070 29.6484 35.7254 Diagonal vibrational polarizability: 29.8437881 25.5154095 147.2395047 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 -- 10.1030 29.6442 35.7240 Red. masses -- 1.0359 3.8519 4.2133 Frc consts -- 0.0001 0.0020 0.0032 IR Inten -- 0.1867 0.1317 2.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 0.02 -0.01 0.01 0.01 0.20 2 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.00 0.09 3 6 0.00 -0.00 -0.01 0.03 0.11 0.19 0.04 -0.02 0.03 4 6 -0.00 -0.00 -0.01 0.02 0.09 0.20 0.03 -0.02 -0.06 5 6 0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.00 -0.00 -0.08 6 6 -0.00 -0.00 -0.01 -0.02 -0.12 -0.16 -0.04 0.01 -0.03 7 6 -0.00 -0.01 -0.01 -0.01 -0.10 -0.16 -0.03 0.01 0.06 8 1 -0.00 -0.01 -0.02 -0.03 -0.18 -0.30 -0.06 0.03 0.10 9 1 -0.00 -0.01 -0.02 -0.03 -0.21 -0.29 -0.06 0.03 -0.05 10 7 0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.00 0.01 -0.13 11 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.00 0.01 -0.15 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.00 0.01 -0.11 13 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.11 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.02 -0.07 0.00 -0.01 0.10 16 6 0.00 0.00 -0.01 0.01 0.02 -0.14 0.01 -0.02 0.08 17 6 0.00 0.00 -0.01 0.00 0.02 -0.13 0.01 -0.00 -0.02 18 1 0.00 0.00 -0.01 0.01 0.02 -0.18 0.01 -0.01 -0.02 19 1 0.00 0.00 -0.02 0.01 0.04 -0.20 0.01 -0.03 0.15 20 1 0.00 0.00 -0.00 0.00 0.02 -0.07 0.01 -0.03 0.19 21 8 -0.00 -0.00 0.01 -0.01 -0.00 0.08 -0.01 0.00 0.02 22 6 -0.00 0.00 0.01 -0.01 -0.00 0.12 -0.00 -0.03 0.27 23 1 0.00 0.01 0.01 0.03 0.05 0.11 0.15 -0.10 0.34 24 1 -0.00 -0.00 0.01 -0.04 -0.05 0.10 -0.15 0.01 0.36 25 1 -0.00 0.00 0.02 -0.01 -0.01 0.20 -0.01 -0.03 0.29 26 8 -0.00 -0.00 0.01 -0.01 -0.02 0.08 -0.01 0.03 -0.21 27 1 -0.00 -0.00 0.01 -0.02 -0.02 0.12 -0.01 0.02 -0.16 28 1 -0.00 -0.00 0.00 -0.01 0.00 -0.12 -0.00 0.01 -0.16 29 1 -0.00 -0.00 -0.01 0.04 0.17 0.34 0.06 -0.03 -0.10 30 1 -0.00 -0.01 -0.01 0.05 0.20 0.34 0.06 -0.03 0.06 31 1 -0.05 -0.17 -0.48 0.03 0.04 0.05 -0.00 0.04 0.30 32 1 0.18 0.56 0.15 -0.02 -0.04 -0.02 0.06 -0.08 0.21 33 1 -0.11 -0.33 0.49 0.03 0.06 -0.06 -0.03 0.07 0.17 4 5 6 A A A Frequencies -- 46.8743 69.4847 107.1181 Red. masses -- 4.5532 3.7962 4.9448 Frc consts -- 0.0059 0.0108 0.0334 IR Inten -- 1.1778 1.0854 2.6143 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.23 0.10 0.01 0.04 -0.13 -0.03 -0.03 -0.16 2 6 0.06 0.10 0.03 0.01 0.02 -0.03 -0.01 0.02 0.01 3 6 -0.01 0.06 -0.01 -0.04 0.00 -0.03 -0.03 0.02 0.03 4 6 -0.04 -0.04 -0.05 -0.05 -0.02 0.04 -0.03 0.03 0.09 5 6 0.00 -0.10 -0.06 0.00 -0.02 0.11 0.00 0.02 0.13 6 6 0.07 -0.07 -0.05 0.06 0.00 0.12 0.03 0.06 0.17 7 6 0.10 0.03 -0.00 0.06 0.03 0.05 0.03 0.06 0.11 8 1 0.15 0.06 0.02 0.11 0.04 0.05 0.06 0.07 0.11 9 1 0.10 -0.11 -0.06 0.09 0.00 0.17 0.05 0.07 0.20 10 7 -0.01 -0.15 -0.07 -0.00 -0.05 0.13 -0.01 -0.03 0.09 11 6 -0.01 -0.15 0.00 0.00 -0.05 0.08 0.02 -0.03 -0.12 12 6 -0.00 -0.10 0.02 0.00 -0.04 0.02 0.01 -0.04 -0.15 13 6 -0.05 -0.05 0.02 -0.01 -0.01 -0.06 -0.01 -0.03 -0.10 14 6 -0.04 0.03 0.02 -0.01 0.02 -0.12 0.00 -0.02 0.08 15 6 0.04 0.04 0.03 0.01 0.03 -0.13 0.03 -0.02 0.09 16 6 0.09 -0.01 0.03 0.03 0.01 -0.07 0.05 -0.02 -0.05 17 6 0.07 -0.09 0.02 0.02 -0.03 0.00 0.04 -0.03 -0.15 18 1 0.11 -0.13 0.02 0.03 -0.05 0.05 0.06 -0.04 -0.21 19 1 0.15 0.00 0.03 0.04 0.01 -0.08 0.08 -0.01 -0.05 20 1 0.05 0.10 0.03 0.02 0.06 -0.18 0.04 -0.01 0.21 21 8 -0.10 0.08 0.01 -0.03 0.05 -0.17 -0.03 -0.02 0.24 22 6 -0.08 0.18 -0.07 -0.02 0.01 0.25 -0.02 0.09 -0.07 23 1 -0.11 0.20 -0.09 0.26 -0.06 0.35 -0.20 0.22 -0.17 24 1 0.02 0.20 -0.09 -0.27 0.04 0.37 0.19 0.02 -0.21 25 1 -0.14 0.21 -0.09 -0.04 0.00 0.33 -0.06 0.10 -0.05 26 8 -0.13 -0.07 0.02 -0.03 -0.01 -0.06 -0.04 -0.02 -0.18 27 1 -0.15 -0.02 0.02 -0.04 -0.00 -0.06 -0.05 -0.02 -0.11 28 1 -0.04 -0.16 0.05 0.01 -0.05 0.07 0.05 -0.00 -0.25 29 1 -0.09 -0.07 -0.07 -0.09 -0.03 0.04 -0.05 0.02 0.09 30 1 -0.04 0.11 0.01 -0.09 0.00 -0.09 -0.06 0.00 -0.04 31 1 0.18 0.27 0.19 0.04 0.02 -0.21 -0.04 -0.08 -0.30 32 1 0.12 0.18 0.10 -0.04 0.12 -0.15 -0.12 0.07 -0.19 33 1 0.02 0.33 0.06 0.04 -0.00 -0.11 0.06 -0.13 -0.14 7 8 9 A A A Frequencies -- 145.3114 178.1092 189.0770 Red. masses -- 4.7881 3.2700 3.8973 Frc consts -- 0.0596 0.0611 0.0821 IR Inten -- 2.3133 3.4374 0.9727 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 0.08 0.02 -0.06 -0.03 -0.11 0.05 0.12 2 6 0.03 -0.03 -0.04 0.03 0.01 0.02 -0.12 -0.01 -0.05 3 6 -0.05 -0.09 -0.10 0.05 0.04 0.05 -0.10 -0.02 -0.08 4 6 -0.06 -0.14 -0.04 0.05 0.02 0.01 -0.08 0.03 -0.04 5 6 0.00 -0.13 0.05 0.02 0.01 -0.05 -0.06 0.06 0.02 6 6 0.05 -0.14 -0.01 0.02 0.02 -0.02 -0.10 0.01 -0.04 7 6 0.08 -0.09 -0.05 0.01 0.02 0.00 -0.13 -0.03 -0.08 8 1 0.13 -0.07 -0.05 -0.00 0.01 -0.01 -0.13 -0.04 -0.10 9 1 0.09 -0.18 0.00 0.02 0.01 -0.03 -0.12 0.04 -0.04 10 7 0.02 -0.05 0.19 0.01 0.00 -0.15 -0.03 0.05 0.12 11 6 -0.04 0.05 0.04 -0.01 -0.04 0.21 0.03 -0.00 0.02 12 6 -0.03 0.11 0.01 -0.01 -0.02 0.12 0.05 -0.06 0.06 13 6 -0.01 0.10 -0.03 -0.02 0.00 -0.00 0.07 -0.06 -0.01 14 6 -0.02 0.04 0.02 -0.02 -0.00 0.01 0.08 -0.04 -0.02 15 6 -0.06 0.03 -0.02 -0.02 0.02 -0.10 0.10 -0.01 -0.10 16 6 -0.09 0.07 -0.06 -0.02 0.01 -0.07 0.10 -0.02 -0.04 17 6 -0.07 0.11 -0.02 -0.02 -0.01 0.09 0.08 -0.06 0.08 18 1 -0.09 0.14 -0.01 -0.02 -0.02 0.17 0.11 -0.09 0.13 19 1 -0.12 0.07 -0.10 -0.02 0.02 -0.15 0.10 -0.02 -0.07 20 1 -0.07 0.00 -0.01 -0.03 0.03 -0.19 0.11 0.01 -0.18 21 8 0.05 -0.03 0.12 -0.02 -0.02 0.12 0.03 -0.01 0.07 22 6 0.02 -0.13 -0.03 -0.02 -0.02 0.01 0.06 0.13 0.03 23 1 -0.09 -0.02 -0.10 -0.05 0.28 -0.12 0.12 0.42 -0.07 24 1 0.04 -0.25 -0.14 -0.01 -0.26 -0.21 0.11 -0.05 -0.15 25 1 0.11 -0.18 0.06 -0.01 -0.07 0.29 -0.03 0.13 0.31 26 8 0.03 0.13 -0.12 -0.03 0.03 -0.18 0.09 -0.05 -0.07 27 1 0.04 0.10 -0.10 -0.03 0.03 -0.15 0.11 -0.06 -0.10 28 1 -0.11 0.06 -0.11 -0.03 -0.10 0.58 0.10 0.04 -0.12 29 1 -0.10 -0.15 -0.03 0.06 0.03 0.01 -0.08 0.03 -0.03 30 1 -0.09 -0.07 -0.14 0.07 0.05 0.09 -0.08 -0.04 -0.09 31 1 0.22 0.22 0.18 -0.03 -0.08 -0.07 -0.09 0.10 0.24 32 1 0.15 0.14 0.10 -0.01 -0.05 -0.04 0.00 -0.02 0.16 33 1 -0.06 0.32 0.06 0.07 -0.11 -0.03 -0.22 0.15 0.12 10 11 12 A A A Frequencies -- 218.3796 225.7547 249.9931 Red. masses -- 1.8157 3.1949 3.2446 Frc consts -- 0.0510 0.0959 0.1195 IR Inten -- 2.8950 0.3044 1.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 0.07 -0.03 0.06 -0.01 0.06 -0.08 2 6 0.05 -0.01 0.00 0.07 -0.03 -0.05 -0.01 0.01 0.06 3 6 0.05 -0.01 -0.01 0.07 -0.03 -0.05 -0.04 -0.00 0.06 4 6 0.05 0.01 -0.01 0.07 0.01 -0.01 -0.04 -0.06 0.02 5 6 0.03 0.02 -0.01 0.05 0.06 0.02 -0.03 -0.09 -0.02 6 6 0.04 0.02 -0.01 0.05 0.03 -0.02 -0.02 -0.07 0.02 7 6 0.04 0.02 0.01 0.04 -0.01 -0.06 0.01 -0.02 0.06 8 1 0.02 0.02 0.02 0.01 -0.03 -0.07 0.03 -0.00 0.07 9 1 0.03 0.03 -0.00 0.05 0.04 -0.01 -0.01 -0.09 0.01 10 7 0.02 0.02 0.06 0.03 0.08 0.09 -0.01 -0.04 -0.11 11 6 0.01 0.04 -0.12 0.02 0.08 0.07 -0.05 0.00 0.02 12 6 -0.01 -0.00 -0.02 -0.03 -0.01 0.03 -0.02 0.07 -0.04 13 6 -0.02 -0.00 -0.02 -0.01 -0.05 0.01 0.04 0.01 -0.02 14 6 -0.03 -0.00 -0.05 -0.03 -0.09 0.02 0.03 -0.06 -0.03 15 6 -0.04 -0.01 -0.06 -0.06 -0.10 0.00 -0.01 -0.08 0.04 16 6 -0.04 -0.03 0.06 -0.11 -0.05 -0.06 -0.08 -0.03 0.05 17 6 -0.04 -0.02 0.08 -0.09 -0.01 -0.04 -0.06 0.06 -0.03 18 1 -0.05 -0.02 0.15 -0.13 0.03 -0.07 -0.09 0.09 -0.05 19 1 -0.04 -0.03 0.11 -0.15 -0.05 -0.12 -0.14 -0.05 0.10 20 1 -0.04 0.00 -0.12 -0.07 -0.13 0.02 -0.02 -0.13 0.08 21 8 -0.05 -0.01 0.00 -0.11 -0.03 0.01 -0.00 -0.02 -0.05 22 6 -0.05 0.01 0.00 -0.08 0.18 0.03 0.03 0.18 0.02 23 1 0.04 0.47 -0.16 -0.05 -0.09 0.16 0.19 0.48 -0.06 24 1 -0.11 -0.35 -0.30 0.08 0.49 0.26 0.06 0.01 -0.14 25 1 -0.05 -0.06 0.50 -0.23 0.32 -0.31 -0.12 0.20 0.34 26 8 -0.04 -0.02 0.05 0.04 -0.03 -0.05 0.21 0.04 0.04 27 1 -0.04 -0.01 0.02 0.07 -0.08 -0.05 0.29 -0.09 0.05 28 1 0.02 0.08 -0.34 0.05 0.08 0.06 -0.11 -0.04 0.20 29 1 0.07 0.01 -0.02 0.11 0.03 -0.01 -0.08 -0.07 0.02 30 1 0.05 -0.02 -0.02 0.07 -0.04 -0.07 -0.05 0.02 0.07 31 1 0.02 -0.04 0.01 0.05 -0.01 0.13 0.08 0.05 -0.17 32 1 0.05 -0.04 0.01 0.15 -0.09 0.09 -0.12 0.15 -0.12 33 1 0.06 -0.05 0.01 0.02 0.00 0.08 0.03 0.05 -0.11 13 14 15 A A A Frequencies -- 272.8997 317.5167 337.7379 Red. masses -- 2.4000 3.7319 3.1580 Frc consts -- 0.1053 0.2217 0.2122 IR Inten -- 6.0102 8.1441 1.7367 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.03 -0.11 0.01 0.05 0.18 -0.10 2 6 -0.00 -0.03 -0.07 0.03 0.10 0.07 -0.03 -0.13 0.06 3 6 0.00 -0.02 -0.05 0.00 0.08 0.02 0.02 -0.12 0.06 4 6 0.01 0.02 0.02 -0.03 -0.01 -0.08 0.07 -0.01 0.02 5 6 0.01 0.05 0.06 -0.02 -0.04 -0.09 0.01 0.04 -0.02 6 6 0.01 0.02 0.02 0.01 -0.02 -0.08 -0.06 0.02 0.01 7 6 -0.01 -0.03 -0.07 0.03 0.08 0.03 -0.07 -0.10 0.06 8 1 -0.01 -0.04 -0.09 0.05 0.10 0.05 -0.14 -0.11 0.09 9 1 0.02 0.03 0.04 0.01 -0.04 -0.11 -0.11 0.08 0.01 10 7 0.01 0.04 0.00 -0.01 -0.06 0.12 0.02 0.10 -0.05 11 6 0.02 -0.00 0.13 -0.02 -0.02 -0.05 0.04 0.07 -0.07 12 6 0.01 -0.01 -0.05 -0.01 -0.02 0.15 0.01 -0.03 0.08 13 6 -0.01 -0.01 -0.01 0.00 -0.02 0.19 0.01 -0.04 0.12 14 6 -0.01 0.01 0.02 0.00 -0.03 0.17 0.01 -0.02 0.11 15 6 0.01 -0.02 0.17 0.00 -0.01 0.10 -0.00 -0.01 0.01 16 6 0.02 -0.01 0.02 -0.00 0.02 -0.11 -0.00 0.00 -0.06 17 6 0.01 0.01 -0.16 0.00 0.02 -0.07 -0.00 -0.02 0.01 18 1 0.02 0.02 -0.29 0.00 0.06 -0.27 -0.01 -0.00 -0.07 19 1 0.03 -0.01 0.04 -0.01 0.06 -0.34 0.00 0.03 -0.19 20 1 0.01 -0.03 0.29 0.00 -0.00 0.01 -0.00 0.01 -0.09 21 8 -0.01 0.02 -0.10 0.01 0.02 -0.13 0.00 0.01 -0.06 22 6 -0.01 -0.03 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 23 1 0.08 0.31 -0.13 0.12 0.16 -0.04 0.06 0.05 -0.01 24 1 -0.14 -0.33 -0.24 -0.09 -0.12 -0.09 -0.04 -0.04 -0.02 25 1 0.02 -0.11 0.40 0.00 -0.03 0.21 0.01 -0.01 0.07 26 8 -0.06 -0.02 0.00 0.04 0.03 -0.09 -0.07 -0.03 -0.05 27 1 -0.08 0.00 0.06 0.05 0.03 -0.23 -0.11 0.05 -0.14 28 1 0.05 -0.04 0.37 -0.04 0.03 -0.37 0.08 0.09 -0.14 29 1 0.02 0.03 0.04 -0.06 -0.03 -0.11 0.15 0.01 0.00 30 1 0.00 -0.02 -0.06 -0.01 0.10 0.02 0.08 -0.18 0.08 31 1 0.01 0.03 0.13 -0.23 -0.16 -0.04 0.40 0.20 -0.19 32 1 0.10 -0.04 0.09 -0.07 -0.17 -0.01 -0.13 0.37 -0.16 33 1 -0.08 0.07 0.07 0.14 -0.26 0.00 -0.06 0.32 -0.16 16 17 18 A A A Frequencies -- 359.0069 380.4355 424.3280 Red. masses -- 4.4690 4.3430 2.9362 Frc consts -- 0.3394 0.3703 0.3115 IR Inten -- 3.2171 2.8286 2.2096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.02 -0.08 0.01 0.00 -0.00 2 6 -0.01 -0.04 -0.04 0.02 0.07 0.23 0.00 -0.01 -0.01 3 6 0.00 -0.02 -0.01 0.03 -0.01 0.09 0.03 0.10 0.17 4 6 0.02 0.03 0.04 -0.00 -0.08 -0.18 -0.03 -0.10 -0.17 5 6 0.01 0.03 0.02 -0.01 0.01 -0.08 -0.01 -0.00 0.00 6 6 0.00 0.03 0.04 -0.05 -0.04 -0.16 0.03 0.11 0.19 7 6 -0.01 -0.02 -0.01 -0.04 -0.01 0.05 -0.03 -0.10 -0.18 8 1 -0.02 -0.02 -0.00 -0.10 -0.05 0.01 -0.07 -0.23 -0.38 9 1 -0.00 0.06 0.06 -0.11 -0.07 -0.26 0.07 0.25 0.40 10 7 -0.00 -0.01 -0.04 0.01 0.11 0.18 -0.01 -0.01 0.01 11 6 0.01 -0.03 -0.04 0.04 0.07 0.16 -0.01 -0.01 -0.02 12 6 0.01 -0.01 0.02 0.01 -0.01 -0.03 -0.00 0.00 -0.00 13 6 -0.03 0.00 0.04 0.01 -0.01 -0.13 -0.00 0.00 0.01 14 6 -0.08 -0.02 0.03 -0.00 0.01 -0.12 -0.00 0.00 0.01 15 6 0.07 0.04 0.00 0.05 -0.00 0.03 -0.01 0.00 -0.00 16 6 0.11 0.01 -0.01 0.06 -0.01 0.03 -0.00 0.00 -0.00 17 6 0.10 -0.00 0.01 0.04 -0.01 -0.06 -0.00 0.00 0.00 18 1 0.13 -0.03 -0.01 0.06 -0.04 -0.04 -0.00 0.00 0.00 19 1 0.12 0.02 -0.05 0.06 -0.02 0.13 -0.00 0.00 -0.00 20 1 0.08 0.11 -0.03 0.05 -0.01 0.20 -0.01 0.00 -0.01 21 8 -0.20 0.05 -0.00 -0.06 0.02 0.05 0.01 -0.00 -0.00 22 6 -0.28 -0.13 -0.02 -0.08 -0.04 -0.00 0.01 0.00 0.00 23 1 -0.38 -0.19 -0.03 -0.15 -0.08 -0.01 0.02 0.01 0.00 24 1 -0.40 -0.20 -0.03 -0.09 -0.05 -0.01 0.01 0.01 0.00 25 1 -0.10 -0.23 -0.03 -0.02 -0.07 -0.04 0.00 0.01 0.00 26 8 0.26 0.07 -0.00 0.00 -0.05 0.02 0.01 0.01 0.01 27 1 0.41 -0.14 -0.08 0.00 -0.07 0.17 0.01 0.02 -0.09 28 1 0.03 -0.02 -0.05 0.10 0.09 0.13 -0.00 -0.01 -0.05 29 1 0.04 0.04 0.06 0.03 -0.14 -0.34 -0.06 -0.20 -0.37 30 1 0.02 -0.03 -0.00 0.06 -0.06 0.07 0.07 0.22 0.39 31 1 0.07 0.04 0.04 0.05 -0.03 -0.25 0.02 0.01 0.01 32 1 0.05 0.04 0.02 -0.28 0.12 -0.18 0.03 0.00 0.01 33 1 -0.07 0.08 0.02 0.22 -0.08 -0.17 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 439.7588 468.1806 486.0175 Red. masses -- 1.0964 4.8312 6.4120 Frc consts -- 0.1249 0.6239 0.8924 IR Inten -- 85.7027 4.4276 4.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.02 0.02 0.30 -0.08 -0.00 2 6 -0.00 -0.00 -0.00 -0.01 0.13 0.01 0.20 -0.03 0.01 3 6 0.00 0.00 0.00 -0.06 0.08 -0.03 -0.04 -0.09 0.03 4 6 0.00 0.00 -0.00 -0.08 -0.13 0.02 -0.09 -0.09 0.07 5 6 -0.00 0.00 -0.00 0.02 -0.12 0.12 -0.21 0.07 0.07 6 6 0.00 0.01 0.01 0.01 -0.17 0.08 -0.02 0.06 -0.04 7 6 -0.00 -0.00 -0.00 0.06 -0.00 -0.04 0.03 0.07 -0.06 8 1 -0.00 -0.01 -0.01 0.21 -0.02 -0.17 -0.10 0.01 -0.07 9 1 0.00 0.01 0.02 0.09 -0.29 0.04 0.09 -0.10 -0.06 10 7 -0.00 -0.01 0.00 0.11 0.20 -0.13 -0.26 0.12 -0.03 11 6 -0.00 -0.00 -0.01 0.08 0.22 -0.04 -0.20 0.05 -0.02 12 6 -0.00 -0.00 0.02 0.04 0.04 -0.07 -0.15 -0.03 -0.04 13 6 -0.00 -0.00 0.02 0.06 -0.07 0.08 -0.03 -0.12 0.02 14 6 -0.00 -0.00 0.00 0.05 -0.05 0.10 0.04 0.02 0.05 15 6 -0.00 0.00 -0.00 0.06 -0.02 -0.06 0.09 0.07 -0.02 16 6 -0.00 -0.00 0.00 0.01 0.01 0.02 0.05 0.11 0.03 17 6 -0.00 -0.00 0.01 0.01 0.02 0.04 -0.01 -0.00 0.01 18 1 -0.00 0.00 -0.00 0.01 0.02 0.08 0.11 -0.13 0.00 19 1 -0.00 0.00 -0.01 -0.03 -0.00 0.02 0.07 0.11 0.04 20 1 -0.00 0.01 -0.04 0.05 -0.03 -0.23 0.08 0.05 -0.10 21 8 0.00 0.00 -0.01 -0.05 0.04 -0.02 0.05 0.06 -0.00 22 6 0.00 0.00 -0.00 -0.08 -0.02 -0.01 0.07 -0.02 -0.00 23 1 -0.00 0.01 -0.01 -0.11 -0.05 -0.00 0.04 -0.03 -0.00 24 1 0.00 -0.00 -0.01 -0.14 -0.05 -0.01 0.03 -0.03 -0.00 25 1 -0.00 0.00 -0.01 -0.01 -0.06 -0.01 0.12 -0.04 -0.01 26 8 0.00 0.01 -0.07 -0.06 -0.10 -0.04 0.07 -0.12 -0.03 27 1 0.01 -0.17 0.98 -0.13 0.01 0.01 0.11 -0.17 -0.03 28 1 -0.00 0.00 -0.04 0.14 0.19 0.20 -0.13 0.05 0.08 29 1 0.00 -0.00 -0.01 -0.29 -0.21 0.01 0.03 -0.09 -0.03 30 1 0.00 0.01 0.01 -0.15 0.13 -0.10 -0.19 -0.01 -0.09 31 1 0.00 0.00 0.00 -0.26 -0.05 0.03 0.26 -0.08 -0.00 32 1 0.00 0.00 0.00 -0.04 -0.11 0.03 0.29 -0.10 -0.01 33 1 -0.01 0.00 0.00 0.04 -0.13 0.03 0.33 -0.10 -0.01 22 23 24 A A A Frequencies -- 518.5365 531.7003 552.7928 Red. masses -- 3.5705 4.9509 3.4622 Frc consts -- 0.5656 0.8246 0.6233 IR Inten -- 8.6576 12.1756 3.1238 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.07 0.02 0.01 -0.01 0.00 -0.01 2 6 0.04 0.07 0.15 -0.03 0.05 0.11 -0.02 -0.05 -0.06 3 6 -0.02 -0.05 -0.05 0.02 -0.02 -0.05 0.02 0.01 0.04 4 6 -0.01 -0.00 -0.01 0.04 0.05 -0.03 0.01 0.02 -0.03 5 6 0.01 0.12 0.17 0.09 0.08 0.10 -0.00 -0.03 -0.10 6 6 -0.01 0.01 -0.03 0.02 0.01 -0.01 0.01 0.02 -0.03 7 6 -0.02 -0.03 -0.06 -0.02 -0.06 -0.03 0.00 0.02 0.04 8 1 -0.10 -0.19 -0.32 -0.04 -0.17 -0.23 0.01 0.11 0.21 9 1 -0.05 -0.16 -0.28 -0.06 -0.07 -0.21 0.01 0.12 0.09 10 7 -0.03 -0.00 -0.03 0.04 -0.09 -0.01 -0.00 -0.03 0.09 11 6 0.02 -0.07 -0.02 0.05 -0.10 -0.01 -0.02 0.00 0.07 12 6 0.03 0.01 -0.10 -0.01 -0.08 -0.09 -0.01 0.04 -0.11 13 6 -0.06 0.09 0.09 0.04 -0.09 0.04 0.01 -0.04 0.17 14 6 -0.08 -0.04 0.09 0.06 0.12 0.09 0.01 -0.03 0.07 15 6 -0.04 -0.01 -0.07 -0.13 0.10 -0.04 0.03 0.02 -0.20 16 6 0.06 -0.10 0.03 -0.15 0.05 0.06 0.01 -0.02 0.23 17 6 0.08 -0.02 -0.01 -0.18 -0.10 -0.04 0.01 0.06 -0.16 18 1 0.05 -0.00 0.04 -0.19 -0.10 -0.01 0.02 0.07 -0.24 19 1 0.07 -0.10 0.09 -0.02 0.07 0.13 -0.02 -0.08 0.49 20 1 -0.00 0.15 -0.22 -0.18 -0.04 -0.20 0.03 0.07 -0.51 21 8 -0.00 -0.13 -0.04 0.05 0.24 0.03 -0.01 -0.02 0.01 22 6 0.02 0.02 0.00 0.04 -0.01 -0.00 -0.01 -0.00 0.00 23 1 0.13 0.07 0.01 -0.11 -0.10 -0.01 -0.00 -0.02 0.01 24 1 0.11 0.08 0.02 -0.12 -0.09 -0.01 0.00 0.02 0.02 25 1 -0.14 0.10 0.01 0.27 -0.13 -0.03 -0.02 0.01 -0.03 26 8 -0.03 0.17 0.01 0.12 -0.11 -0.04 -0.02 -0.01 -0.06 27 1 0.01 0.11 0.00 0.16 -0.16 -0.05 -0.03 0.02 -0.09 28 1 0.04 -0.10 0.16 0.03 -0.12 0.09 -0.05 -0.01 0.13 29 1 -0.03 -0.14 -0.29 0.01 -0.06 -0.23 0.06 0.10 0.11 30 1 -0.08 -0.20 -0.33 0.03 -0.18 -0.24 0.07 0.09 0.21 31 1 0.00 -0.03 -0.06 -0.07 0.01 -0.04 0.03 0.01 0.01 32 1 -0.11 -0.01 -0.06 -0.18 0.03 -0.04 0.04 0.02 0.02 33 1 0.18 -0.07 -0.06 0.02 -0.01 -0.05 -0.09 0.05 0.02 25 26 27 A A A Frequencies -- 580.2762 594.5152 632.2837 Red. masses -- 4.8403 4.4640 4.5597 Frc consts -- 0.9603 0.9296 1.0740 IR Inten -- 9.8155 6.0774 3.1515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.02 -0.00 -0.01 0.15 -0.04 -0.00 2 6 -0.01 0.02 0.09 -0.02 -0.04 -0.05 0.05 -0.03 -0.01 3 6 0.01 -0.03 -0.04 0.01 0.01 0.04 -0.12 -0.03 0.05 4 6 0.04 0.10 -0.01 0.00 0.01 -0.04 -0.12 0.00 0.01 5 6 0.06 0.08 0.06 0.00 -0.02 -0.07 -0.09 0.03 -0.02 6 6 0.04 0.06 0.01 0.01 0.01 -0.05 -0.04 0.05 -0.04 7 6 -0.01 -0.06 -0.03 0.01 0.01 0.04 -0.04 0.04 -0.01 8 1 -0.07 -0.18 -0.22 0.02 0.10 0.20 -0.13 0.05 0.08 9 1 -0.05 0.01 -0.18 0.01 0.09 0.05 -0.02 0.07 0.02 10 7 -0.00 -0.18 -0.01 -0.00 -0.01 0.08 -0.02 -0.02 -0.00 11 6 -0.11 -0.04 -0.01 -0.00 -0.01 0.08 0.08 -0.09 -0.00 12 6 -0.04 0.17 0.00 -0.01 0.04 -0.31 0.18 0.05 -0.01 13 6 0.08 -0.05 -0.03 -0.02 0.02 -0.13 0.16 0.09 0.01 14 6 0.10 -0.11 0.01 -0.01 -0.05 0.32 0.13 -0.01 0.01 15 6 0.19 -0.09 -0.00 -0.01 0.01 0.04 -0.01 -0.18 -0.03 16 6 -0.01 0.14 -0.00 0.01 0.02 -0.14 -0.07 -0.18 -0.03 17 6 0.02 0.26 0.07 0.00 -0.05 0.16 -0.00 0.02 0.01 18 1 0.04 0.23 0.12 0.02 -0.13 0.61 -0.18 0.20 0.06 19 1 -0.27 0.08 -0.04 0.02 0.04 -0.22 -0.17 -0.21 -0.03 20 1 0.16 -0.20 -0.04 -0.00 0.06 -0.19 -0.04 -0.31 -0.07 21 8 -0.04 -0.03 -0.02 0.00 0.01 -0.08 -0.02 0.19 0.03 22 6 -0.08 -0.01 -0.00 0.01 0.00 -0.01 -0.09 0.01 0.00 23 1 -0.07 -0.01 -0.00 0.07 0.02 -0.00 -0.23 -0.08 -0.00 24 1 -0.08 -0.02 -0.01 -0.03 -0.01 -0.01 -0.23 -0.08 -0.02 25 1 -0.07 -0.02 0.00 -0.00 0.00 0.04 0.16 -0.12 -0.02 26 8 -0.08 -0.14 -0.02 0.01 -0.00 0.04 -0.07 0.07 0.01 27 1 -0.20 0.05 0.02 0.02 -0.03 0.10 -0.19 0.26 0.05 28 1 -0.33 -0.08 -0.02 -0.00 -0.03 0.25 0.09 -0.09 -0.00 29 1 0.06 0.01 -0.20 0.05 0.08 0.06 -0.08 0.03 0.02 30 1 0.04 -0.20 -0.22 0.07 0.07 0.19 -0.17 0.05 0.07 31 1 -0.02 0.01 -0.02 0.02 0.01 0.01 0.14 -0.04 0.00 32 1 -0.12 0.03 -0.02 0.02 0.01 0.01 0.17 -0.05 0.00 33 1 0.01 0.00 -0.03 -0.08 0.03 0.02 0.15 -0.05 0.01 28 29 30 A A A Frequencies -- 658.5415 728.9610 734.0328 Red. masses -- 6.8449 2.9935 5.1009 Frc consts -- 1.7490 0.9372 1.6193 IR Inten -- 0.1014 3.2205 22.6941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.03 -0.08 0.00 -0.03 0.19 -0.05 -0.02 2 6 -0.03 -0.09 0.05 -0.03 -0.09 -0.16 0.00 -0.05 -0.08 3 6 -0.31 -0.08 0.12 0.07 0.06 0.12 -0.10 0.05 0.07 4 6 -0.23 0.22 -0.09 0.03 -0.07 -0.08 -0.11 0.02 -0.06 5 6 0.03 0.08 -0.06 0.02 0.10 0.17 0.04 0.05 0.09 6 6 0.32 0.07 -0.10 0.03 -0.05 -0.09 -0.13 -0.03 -0.04 7 6 0.25 -0.25 0.10 0.06 0.06 0.12 -0.11 0.07 0.05 8 1 0.18 -0.26 0.14 0.09 0.07 0.11 -0.16 0.10 0.15 9 1 0.24 0.14 -0.12 -0.01 -0.30 -0.43 -0.20 -0.02 -0.13 10 7 0.01 0.07 -0.05 -0.06 0.01 -0.01 0.14 -0.06 -0.01 11 6 0.01 0.07 -0.02 -0.04 -0.01 -0.03 0.19 -0.08 -0.01 12 6 -0.01 -0.02 0.02 -0.02 0.01 -0.02 0.11 0.01 -0.01 13 6 -0.02 -0.01 0.02 -0.00 -0.01 0.09 0.04 -0.03 0.02 14 6 -0.03 0.01 -0.03 0.02 0.00 -0.07 -0.04 0.03 -0.01 15 6 -0.01 0.03 0.01 0.02 -0.04 0.00 -0.08 0.15 0.03 16 6 0.01 0.02 -0.00 0.00 -0.03 -0.05 -0.06 0.21 0.02 17 6 -0.00 -0.02 -0.00 0.01 0.00 0.02 -0.04 0.07 0.02 18 1 0.02 -0.04 -0.04 0.01 -0.02 0.11 -0.05 0.08 0.06 19 1 0.05 0.03 -0.00 -0.03 -0.06 0.09 0.02 0.23 0.09 20 1 -0.00 0.06 0.06 0.02 -0.09 0.20 -0.08 0.14 0.10 21 8 0.00 -0.03 0.00 0.01 0.04 0.01 -0.03 -0.18 -0.03 22 6 0.01 -0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.00 23 1 0.03 0.01 0.00 -0.03 -0.01 -0.00 0.08 0.07 0.01 24 1 0.04 0.01 0.00 -0.02 -0.02 -0.01 0.08 0.06 0.01 25 1 -0.03 0.02 0.00 0.05 -0.02 0.00 -0.26 0.10 0.02 26 8 0.01 -0.01 -0.00 -0.01 0.03 -0.01 0.02 -0.11 -0.02 27 1 0.03 -0.04 -0.02 -0.01 0.03 -0.01 -0.01 -0.06 -0.01 28 1 0.06 0.07 0.04 -0.05 -0.03 0.08 0.20 -0.09 0.01 29 1 -0.14 0.25 -0.11 0.01 -0.25 -0.44 -0.22 -0.07 -0.16 30 1 -0.24 -0.15 0.15 0.09 0.05 0.14 -0.14 0.13 0.10 31 1 -0.12 -0.04 0.06 -0.01 0.05 0.09 0.21 -0.04 0.02 32 1 0.03 -0.10 0.05 0.12 0.02 0.06 0.28 -0.06 0.02 33 1 -0.02 -0.08 0.05 -0.32 0.13 0.07 0.11 -0.02 0.02 31 32 33 A A A Frequencies -- 743.1869 792.8873 801.5106 Red. masses -- 1.8553 2.3564 4.2446 Frc consts -- 0.6038 0.8728 1.6066 IR Inten -- 41.8471 13.8070 15.4213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.00 -0.01 0.19 -0.05 -0.01 2 6 0.01 0.02 0.04 -0.00 -0.01 -0.02 -0.05 -0.02 -0.03 3 6 -0.01 -0.01 -0.03 -0.00 0.01 0.02 -0.01 0.14 -0.05 4 6 0.00 0.01 0.01 -0.00 0.00 0.01 -0.04 0.18 -0.09 5 6 -0.00 -0.03 -0.04 0.00 0.00 0.00 0.11 -0.03 -0.00 6 6 -0.00 0.01 0.02 0.00 0.00 0.02 -0.11 -0.08 0.12 7 6 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.08 -0.07 0.11 8 1 -0.01 -0.00 -0.01 -0.01 -0.05 -0.08 -0.08 -0.22 -0.15 9 1 0.01 0.09 0.12 -0.03 -0.08 -0.11 -0.36 -0.13 -0.26 10 7 0.01 -0.00 0.02 0.00 0.00 -0.02 0.10 -0.07 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.10 0.15 0.03 12 6 -0.00 0.02 -0.09 -0.00 -0.03 0.16 -0.11 0.02 -0.02 13 6 0.00 -0.03 0.19 -0.00 0.03 -0.16 -0.09 -0.02 0.01 14 6 -0.00 0.01 -0.08 0.00 -0.03 0.18 -0.03 -0.02 -0.02 15 6 -0.00 0.00 -0.01 -0.00 0.02 -0.13 0.04 -0.05 0.00 16 6 0.00 0.02 -0.12 0.00 0.00 -0.03 0.05 -0.11 -0.02 17 6 0.00 -0.00 0.01 0.00 0.02 -0.11 0.02 -0.05 0.00 18 1 0.00 -0.09 0.49 0.00 -0.05 0.28 0.07 -0.10 -0.03 19 1 0.01 -0.09 0.51 0.01 -0.12 0.70 0.03 -0.11 -0.08 20 1 0.00 -0.10 0.59 0.00 -0.07 0.45 0.06 0.02 -0.04 21 8 0.00 -0.00 0.00 0.00 0.01 -0.03 0.01 0.09 0.02 22 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.00 -0.00 23 1 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.03 -0.00 24 1 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 25 1 0.00 -0.00 0.02 0.00 -0.01 0.03 0.16 -0.04 -0.01 26 8 -0.00 0.01 -0.03 0.00 -0.00 0.02 -0.00 0.03 0.00 27 1 0.00 0.00 -0.03 0.00 -0.01 0.04 0.07 -0.07 -0.02 28 1 -0.00 -0.00 0.04 -0.01 0.04 -0.18 -0.25 0.12 0.01 29 1 0.02 0.07 0.13 -0.03 -0.06 -0.10 -0.26 0.09 -0.13 30 1 0.00 -0.00 -0.01 -0.02 -0.03 -0.07 0.05 0.03 -0.11 31 1 -0.00 -0.01 -0.02 0.01 0.01 0.02 0.23 -0.04 0.03 32 1 -0.05 0.00 -0.02 0.05 -0.01 0.01 0.28 -0.07 0.02 33 1 0.07 -0.03 -0.02 -0.04 0.02 0.01 0.13 -0.03 0.02 34 35 36 A A A Frequencies -- 832.2374 840.8930 845.0805 Red. masses -- 1.5626 2.3302 2.2222 Frc consts -- 0.6377 0.9708 0.9350 IR Inten -- 16.0640 5.8520 23.5033 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.01 2 6 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.00 0.01 0.03 3 6 0.02 0.04 -0.01 0.00 -0.02 -0.09 0.00 -0.03 -0.09 4 6 0.01 0.04 -0.02 -0.01 -0.02 -0.10 -0.01 -0.03 -0.10 5 6 0.02 0.05 0.08 0.02 0.03 0.05 0.01 0.06 0.10 6 6 -0.03 -0.10 -0.07 -0.01 -0.01 0.04 -0.00 -0.02 -0.01 7 6 -0.01 -0.08 -0.05 0.00 -0.02 0.04 0.00 -0.02 0.00 8 1 0.15 0.31 0.57 0.00 -0.10 -0.10 0.04 0.05 0.12 9 1 0.08 0.31 0.56 -0.06 -0.14 -0.19 -0.00 -0.02 -0.00 10 7 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.02 -0.00 -0.02 11 6 -0.01 -0.01 -0.02 0.02 -0.03 -0.02 -0.02 -0.02 -0.03 12 6 -0.03 -0.02 0.02 -0.02 -0.07 0.00 0.01 0.05 0.03 13 6 -0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.01 14 6 0.01 -0.02 0.01 0.08 -0.03 0.00 -0.07 0.01 0.02 15 6 0.04 -0.02 -0.02 0.13 -0.03 -0.02 -0.11 0.02 -0.01 16 6 -0.01 0.02 0.00 -0.04 0.13 0.02 0.03 -0.10 -0.02 17 6 -0.02 -0.01 -0.01 -0.11 -0.09 -0.02 0.10 0.11 0.02 18 1 0.01 -0.04 -0.02 -0.01 -0.19 -0.05 0.02 0.20 0.00 19 1 -0.03 0.01 0.03 -0.03 0.13 0.04 -0.02 -0.12 0.00 20 1 0.03 -0.07 0.04 0.08 -0.21 0.00 -0.06 0.14 0.09 21 8 -0.00 0.01 -0.00 -0.00 -0.03 -0.01 -0.00 0.03 0.00 22 6 0.01 0.00 -0.00 -0.04 0.00 0.00 0.04 -0.00 -0.00 23 1 -0.01 -0.01 -0.00 -0.03 0.00 0.00 0.03 -0.00 -0.00 24 1 -0.01 -0.01 -0.00 -0.03 0.00 -0.00 0.03 -0.01 -0.00 25 1 0.02 -0.01 0.00 -0.04 0.00 0.00 0.06 -0.01 0.00 26 8 -0.01 0.03 0.01 -0.03 0.12 0.02 0.02 -0.10 -0.02 27 1 0.01 0.00 0.01 -0.02 0.10 0.02 0.02 -0.10 -0.01 28 1 0.01 -0.02 0.03 0.07 -0.03 0.03 -0.04 -0.03 0.05 29 1 -0.05 -0.05 -0.18 0.06 0.29 0.47 0.09 0.27 0.45 30 1 0.04 -0.02 -0.06 0.14 0.29 0.50 0.15 0.32 0.56 31 1 0.00 -0.03 -0.06 -0.00 -0.01 -0.03 -0.03 -0.02 -0.06 32 1 -0.06 -0.01 -0.03 -0.05 -0.01 -0.02 -0.11 -0.00 -0.03 33 1 0.13 -0.05 -0.03 0.09 -0.04 -0.02 0.13 -0.06 -0.04 37 38 39 A A A Frequencies -- 884.0469 892.6800 933.8222 Red. masses -- 5.3782 1.3960 3.3299 Frc consts -- 2.4765 0.6554 1.7108 IR Inten -- 5.3673 0.0433 44.3873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 2 6 0.04 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 3 6 -0.14 -0.16 0.08 0.01 0.01 -0.00 0.01 -0.01 -0.03 4 6 -0.04 -0.13 0.05 0.00 0.01 0.00 0.01 0.02 0.00 5 6 0.07 0.03 0.09 -0.01 -0.01 -0.02 -0.01 0.01 0.04 6 6 0.03 0.15 -0.12 -0.00 -0.00 0.01 0.01 0.03 0.02 7 6 -0.07 0.19 -0.14 0.00 -0.01 0.01 -0.01 -0.02 -0.05 8 1 -0.23 0.31 0.16 0.00 -0.03 -0.03 0.05 0.18 0.29 9 1 0.08 0.18 -0.04 -0.00 -0.01 0.00 -0.03 -0.07 -0.16 10 7 0.27 -0.17 -0.03 -0.01 0.01 0.01 -0.00 -0.08 -0.01 11 6 -0.00 0.16 0.02 -0.00 -0.01 -0.00 -0.16 0.14 0.02 12 6 -0.11 0.01 0.00 0.01 0.01 -0.05 0.05 0.04 0.01 13 6 -0.11 -0.03 -0.01 0.01 0.00 0.01 0.18 0.02 0.00 14 6 -0.04 -0.04 0.01 0.01 -0.00 0.04 0.12 0.08 0.01 15 6 0.09 -0.03 -0.04 -0.01 0.03 -0.13 -0.10 0.09 0.02 16 6 0.02 -0.02 0.01 0.00 -0.01 0.06 0.05 -0.07 -0.01 17 6 -0.03 -0.07 0.01 0.00 -0.01 0.09 -0.03 -0.14 -0.03 18 1 0.07 -0.14 -0.16 -0.01 0.09 -0.50 -0.05 -0.13 -0.02 19 1 -0.02 -0.03 -0.07 0.01 0.06 -0.35 0.39 0.01 0.02 20 1 0.10 -0.04 0.19 -0.00 -0.12 0.74 -0.09 0.12 0.00 21 8 -0.01 0.06 0.01 0.00 -0.00 -0.01 0.06 -0.10 -0.02 22 6 0.08 -0.00 -0.00 -0.01 0.00 -0.00 -0.16 0.01 0.00 23 1 0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.06 0.04 0.01 24 1 0.02 -0.03 -0.01 0.00 0.00 -0.00 -0.06 0.04 0.00 25 1 0.13 -0.03 -0.00 -0.01 -0.00 0.02 -0.24 0.05 0.01 26 8 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.00 27 1 0.10 -0.12 -0.01 -0.01 0.01 0.01 -0.17 0.26 0.04 28 1 -0.21 0.11 0.04 0.01 -0.02 0.10 -0.43 0.09 0.01 29 1 0.04 -0.09 0.09 -0.00 0.00 -0.01 0.01 -0.04 -0.14 30 1 -0.22 0.09 0.32 0.01 -0.03 -0.05 0.07 0.08 0.18 31 1 -0.06 -0.00 -0.04 0.01 0.00 0.01 0.01 -0.02 -0.05 32 1 -0.14 0.03 -0.02 0.01 0.00 0.00 -0.10 0.02 -0.02 33 1 0.03 -0.01 -0.03 -0.01 0.01 0.00 0.07 -0.02 -0.03 40 41 42 A A A Frequencies -- 955.8386 972.4162 975.1460 Red. masses -- 1.4189 1.3514 1.3144 Frc consts -- 0.7638 0.7529 0.7364 IR Inten -- 3.1431 0.4201 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.00 -0.01 -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 0.01 0.02 0.02 0.05 0.09 0.01 0.02 0.04 4 6 -0.01 -0.01 -0.04 -0.02 -0.05 -0.09 -0.01 -0.02 -0.04 5 6 0.00 0.02 0.04 0.01 0.00 0.02 0.00 0.01 0.02 6 6 -0.02 -0.06 -0.10 0.01 0.03 0.02 0.00 0.00 0.00 7 6 0.02 0.06 0.09 -0.01 -0.02 -0.04 -0.00 -0.01 -0.01 8 1 -0.11 -0.32 -0.54 0.02 0.14 0.22 0.01 0.04 0.06 9 1 0.12 0.34 0.54 -0.02 -0.09 -0.16 -0.00 -0.01 -0.02 10 7 0.01 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.02 11 6 -0.03 0.03 -0.01 -0.00 0.01 -0.03 -0.01 0.00 0.02 12 6 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 13 6 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 14 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.03 16 6 0.01 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 0.10 17 6 -0.01 -0.02 -0.00 -0.00 -0.01 0.04 -0.00 0.01 -0.11 18 1 -0.00 -0.02 -0.03 -0.00 0.03 -0.24 0.00 -0.11 0.65 19 1 0.07 -0.01 0.05 0.01 -0.04 0.23 0.01 0.10 -0.59 20 1 -0.01 0.03 -0.02 -0.00 0.02 -0.08 0.00 -0.03 0.19 21 8 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 24 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 1 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 26 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.03 0.04 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 28 1 -0.09 0.00 0.07 -0.02 -0.02 0.13 -0.02 0.02 -0.13 29 1 0.05 0.13 0.21 0.06 0.28 0.53 0.04 0.12 0.22 30 1 -0.02 -0.07 -0.12 -0.09 -0.29 -0.52 -0.04 -0.11 -0.19 31 1 0.04 0.02 0.05 0.06 0.00 0.01 0.00 0.00 0.01 32 1 0.09 0.02 0.02 0.01 0.02 0.01 0.02 0.00 0.00 33 1 -0.12 0.04 0.03 -0.06 0.04 -0.00 -0.02 0.01 0.00 43 44 45 A A A Frequencies -- 1003.0088 1013.1668 1034.8357 Red. masses -- 1.4881 1.5205 2.6242 Frc consts -- 0.8821 0.9196 1.6557 IR Inten -- 7.4060 3.0651 2.7280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.06 0.02 0.07 -0.05 -0.01 -0.01 0.02 2 6 -0.01 -0.04 0.03 0.00 0.02 -0.01 0.02 -0.02 -0.00 3 6 0.02 0.06 -0.05 -0.00 -0.03 0.02 -0.06 -0.13 0.09 4 6 -0.02 0.02 0.02 0.02 -0.00 0.01 0.01 0.17 -0.10 5 6 -0.00 -0.04 -0.00 0.02 -0.01 -0.03 -0.00 -0.01 -0.01 6 6 0.04 0.03 -0.02 -0.01 0.01 0.00 -0.06 -0.15 0.11 7 6 0.00 0.03 -0.02 -0.02 -0.02 0.01 0.02 0.16 -0.10 8 1 -0.04 0.02 -0.02 -0.06 -0.02 0.03 0.30 0.21 -0.20 9 1 0.09 -0.02 -0.01 -0.07 0.04 -0.04 0.22 -0.42 0.17 10 7 -0.00 0.00 0.04 -0.00 -0.01 0.07 -0.01 0.01 0.01 11 6 0.01 0.01 -0.10 -0.00 0.02 -0.15 0.00 -0.00 -0.02 12 6 0.00 -0.01 0.04 -0.00 -0.01 0.05 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 17 6 0.00 0.01 -0.02 -0.00 0.00 -0.02 0.00 0.00 -0.00 18 1 -0.00 -0.01 0.12 0.00 -0.03 0.15 0.00 0.00 0.02 19 1 -0.01 0.01 -0.06 0.00 0.01 -0.06 -0.01 0.00 -0.01 20 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 21 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.01 -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 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 1 0.03 -0.08 0.46 -0.01 -0.13 0.77 0.03 -0.02 0.11 29 1 -0.21 -0.07 -0.03 0.06 -0.03 -0.06 0.34 0.25 -0.19 30 1 0.01 0.11 0.00 0.02 -0.05 0.04 0.16 -0.34 0.14 31 1 0.59 -0.06 -0.09 -0.39 0.04 0.06 0.08 -0.02 -0.04 32 1 -0.33 0.29 -0.04 0.24 -0.20 0.03 -0.13 0.06 -0.02 33 1 -0.15 0.22 -0.14 0.10 -0.15 0.10 -0.01 0.04 -0.04 46 47 48 A A A Frequencies -- 1063.7169 1095.3923 1102.8295 Red. masses -- 1.5282 2.5847 3.1577 Frc consts -- 1.0188 1.8272 2.2627 IR Inten -- 7.1941 50.4539 58.6524 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.13 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.02 -0.07 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.01 0.03 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 4 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 5 6 0.00 -0.00 -0.00 0.04 -0.01 -0.00 0.03 -0.01 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.01 0.02 0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.00 8 1 -0.04 -0.10 -0.15 -0.02 0.01 -0.00 0.00 0.01 -0.01 9 1 -0.01 0.02 -0.00 -0.02 0.03 -0.01 -0.01 0.00 -0.01 10 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.02 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.05 -0.01 12 6 -0.00 -0.00 0.00 -0.09 -0.06 -0.01 -0.08 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.04 -0.04 -0.01 -0.11 0.00 0.00 14 6 0.00 0.00 0.00 0.05 0.01 0.00 0.01 0.07 0.01 15 6 -0.00 -0.00 -0.00 -0.15 -0.07 -0.01 0.15 0.06 0.01 16 6 -0.00 0.00 0.00 -0.02 0.07 0.01 -0.02 -0.14 -0.02 17 6 0.00 0.00 -0.00 0.16 0.07 0.01 -0.08 0.03 0.01 18 1 0.00 0.00 0.00 0.56 -0.33 -0.06 -0.35 0.30 0.05 19 1 -0.00 0.00 -0.00 -0.18 0.04 0.01 -0.32 -0.22 -0.03 20 1 -0.00 -0.00 -0.00 -0.28 -0.50 -0.08 0.29 0.50 0.08 21 8 0.00 -0.00 -0.00 0.16 -0.01 -0.00 0.22 -0.03 -0.01 22 6 -0.00 0.00 0.00 -0.14 0.05 0.01 -0.20 0.03 0.01 23 1 -0.00 0.00 0.00 -0.14 -0.01 0.02 -0.08 0.05 0.02 24 1 -0.00 0.00 -0.00 -0.14 0.00 -0.02 -0.08 0.05 -0.00 25 1 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.14 0.00 0.00 26 8 -0.00 0.00 0.00 -0.01 0.03 0.01 0.00 -0.02 -0.00 27 1 0.00 -0.00 0.00 0.06 -0.07 -0.01 0.11 -0.19 -0.03 28 1 0.00 -0.00 0.01 0.12 0.02 -0.01 0.16 -0.03 -0.01 29 1 -0.02 -0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.00 30 1 -0.03 -0.06 -0.14 -0.02 0.00 0.01 -0.02 0.00 0.01 31 1 -0.16 -0.09 -0.28 0.01 -0.00 0.00 0.02 -0.00 -0.00 32 1 -0.55 -0.06 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 33 1 0.62 -0.19 -0.17 -0.00 0.00 0.00 -0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 1137.4947 1172.8552 1188.6738 Red. masses -- 1.2931 1.2676 1.1897 Frc consts -- 0.9858 1.0273 0.9904 IR Inten -- 7.4144 0.7398 21.7548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.07 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.06 -0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.03 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 6 6 -0.07 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.06 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.43 0.03 -0.10 0.00 -0.00 -0.00 0.02 0.01 -0.01 9 1 -0.37 0.23 -0.09 -0.00 0.00 -0.00 -0.02 0.02 -0.01 10 7 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 11 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.02 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.00 18 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.36 0.35 0.06 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.66 0.17 0.03 20 1 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.10 -0.32 -0.05 21 8 0.00 -0.00 -0.00 0.00 -0.01 0.06 0.04 -0.02 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.02 -0.13 -0.01 0.06 0.01 23 1 -0.00 -0.00 0.00 0.62 -0.21 0.14 -0.14 -0.07 0.02 24 1 -0.00 -0.00 -0.00 -0.62 0.15 0.21 -0.14 -0.06 -0.04 25 1 0.00 -0.00 -0.00 0.00 -0.05 0.28 0.23 -0.07 -0.01 26 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.10 -0.18 -0.03 28 1 -0.03 -0.02 0.07 0.00 0.00 -0.00 0.00 -0.01 -0.00 29 1 0.51 0.06 -0.10 0.00 0.00 -0.00 -0.02 -0.01 0.01 30 1 -0.41 0.30 -0.10 0.00 -0.00 -0.00 0.01 -0.01 0.01 31 1 0.12 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.07 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.03 0.05 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1194.3232 1207.9752 1221.8582 Red. masses -- 1.3369 1.4226 3.3697 Frc consts -- 1.1235 1.2230 2.9641 IR Inten -- 8.2231 7.2283 22.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.10 0.04 -0.00 2 6 0.03 -0.01 0.00 0.01 -0.00 -0.00 0.23 -0.08 0.01 3 6 0.00 0.05 -0.03 0.02 -0.01 0.00 0.10 0.00 -0.02 4 6 0.02 0.02 -0.01 -0.02 0.00 0.00 -0.08 0.07 -0.02 5 6 -0.11 0.02 0.00 -0.03 0.01 0.00 -0.20 0.03 0.02 6 6 0.03 -0.02 0.01 -0.02 0.01 -0.00 -0.13 0.02 0.02 7 6 -0.03 -0.04 0.03 0.02 -0.00 -0.00 0.12 -0.05 0.00 8 1 -0.44 -0.12 0.16 0.13 0.01 -0.03 0.18 -0.04 0.00 9 1 0.39 -0.36 0.12 -0.09 0.07 -0.02 -0.33 0.16 -0.07 10 7 0.04 -0.04 -0.00 -0.00 -0.01 0.00 0.07 -0.08 -0.00 11 6 0.01 0.03 -0.00 0.01 0.01 -0.00 0.01 0.08 0.00 12 6 0.03 -0.00 -0.00 0.05 0.04 0.01 0.09 -0.04 -0.01 13 6 -0.02 -0.00 -0.00 -0.00 0.04 0.01 -0.05 -0.05 -0.01 14 6 -0.01 -0.01 -0.00 -0.02 -0.06 -0.01 0.01 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.01 0.00 16 6 -0.01 0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 17 6 0.01 -0.01 -0.00 0.00 -0.04 -0.01 0.04 0.00 0.00 18 1 0.00 -0.00 0.00 0.15 -0.20 -0.03 -0.10 0.15 0.03 19 1 -0.05 -0.00 -0.00 -0.19 -0.02 -0.00 -0.15 -0.02 -0.00 20 1 0.01 0.02 0.00 0.08 0.31 0.05 -0.04 -0.17 -0.03 21 8 0.02 -0.01 -0.00 0.00 -0.06 -0.01 0.02 0.02 0.00 22 6 -0.01 0.02 0.00 0.02 0.12 0.02 -0.01 -0.04 -0.01 23 1 -0.06 -0.03 0.01 -0.32 -0.19 0.05 0.09 0.06 -0.02 24 1 -0.06 -0.03 -0.02 -0.32 -0.16 -0.10 0.09 0.06 0.04 25 1 0.10 -0.03 -0.01 0.61 -0.18 -0.03 -0.22 0.07 0.01 26 8 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.03 0.03 0.01 27 1 0.06 -0.10 -0.02 -0.00 -0.02 -0.00 0.22 -0.35 -0.06 28 1 0.03 0.03 0.03 -0.08 -0.01 0.00 0.00 0.06 0.07 29 1 0.47 0.12 -0.14 -0.11 -0.01 0.03 -0.34 0.03 0.05 30 1 -0.24 0.27 -0.11 0.11 -0.08 0.03 0.21 -0.07 0.00 31 1 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.21 0.03 0.02 32 1 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.14 0.03 -0.01 33 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.13 0.03 0.02 55 56 57 A A A Frequencies -- 1233.1943 1246.1054 1258.8997 Red. masses -- 2.3292 3.9658 2.4069 Frc consts -- 2.0870 3.6282 2.2474 IR Inten -- 18.6322 132.6586 110.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 2 6 0.23 -0.07 -0.00 0.04 -0.02 0.00 -0.01 -0.01 0.01 3 6 -0.01 -0.02 0.01 -0.04 -0.01 0.01 0.02 0.02 -0.01 4 6 -0.01 0.06 -0.03 0.03 0.01 -0.01 -0.01 0.00 0.00 5 6 0.13 -0.03 -0.01 0.13 -0.04 0.00 -0.09 0.00 0.01 6 6 -0.05 -0.04 0.03 0.01 -0.02 0.01 -0.02 0.03 -0.01 7 6 0.00 0.02 -0.01 -0.02 0.03 -0.01 0.03 -0.01 0.00 8 1 -0.46 -0.07 0.14 -0.23 -0.01 0.05 0.12 0.00 -0.02 9 1 -0.15 0.05 0.01 -0.06 0.06 -0.00 0.00 -0.01 -0.02 10 7 -0.04 0.05 0.00 -0.04 0.03 -0.00 0.05 -0.05 -0.01 11 6 0.01 -0.05 -0.00 -0.06 -0.01 0.00 0.01 0.03 0.00 12 6 -0.08 0.03 0.00 -0.02 -0.07 -0.01 -0.11 -0.11 -0.02 13 6 0.04 0.05 0.01 0.02 -0.23 -0.04 0.14 -0.14 -0.03 14 6 -0.03 -0.02 -0.00 0.24 0.09 0.01 -0.06 -0.06 -0.01 15 6 -0.00 -0.03 -0.00 -0.04 0.14 0.02 -0.07 -0.04 -0.01 16 6 0.03 -0.00 -0.00 -0.04 -0.08 -0.01 0.07 0.02 0.00 17 6 -0.04 0.00 0.00 0.08 0.07 0.01 -0.05 0.11 0.02 18 1 0.07 -0.12 -0.02 -0.22 0.39 0.06 -0.07 0.13 0.02 19 1 0.18 0.03 0.00 -0.24 -0.13 -0.02 0.10 0.03 0.00 20 1 0.03 0.08 0.01 -0.05 0.11 0.02 0.09 0.51 0.09 21 8 0.01 0.01 0.00 -0.13 -0.10 -0.02 0.02 0.02 0.00 22 6 -0.00 0.01 0.00 0.09 0.04 0.01 -0.02 0.02 0.00 23 1 0.00 -0.01 0.01 -0.23 -0.13 -0.00 0.01 -0.01 0.02 24 1 0.00 -0.01 -0.01 -0.23 -0.12 -0.04 0.01 -0.00 -0.02 25 1 0.07 -0.02 -0.00 0.18 -0.02 -0.00 0.16 -0.07 -0.01 26 8 0.03 -0.03 -0.01 -0.06 0.14 0.02 0.02 0.08 0.01 27 1 -0.20 0.33 0.06 0.23 -0.31 -0.05 -0.25 0.47 0.08 28 1 0.05 -0.04 -0.03 0.03 0.01 -0.03 0.43 0.09 0.04 29 1 -0.23 0.01 0.03 -0.07 -0.01 0.02 0.05 0.02 -0.02 30 1 -0.38 0.32 -0.10 -0.21 0.14 -0.04 0.12 -0.07 0.02 31 1 -0.19 0.02 0.02 -0.04 0.00 0.01 -0.00 0.00 0.00 32 1 -0.15 0.06 -0.02 -0.03 0.02 -0.00 0.02 -0.02 0.00 33 1 -0.13 0.06 0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 58 59 60 A A A Frequencies -- 1283.9279 1307.2718 1316.5879 Red. masses -- 3.4742 3.5320 2.4327 Frc consts -- 3.3743 3.5563 2.4845 IR Inten -- 220.4139 53.9057 53.3151 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.02 -0.03 0.02 -0.01 -0.02 0.01 2 6 -0.01 -0.01 0.01 0.06 0.14 -0.09 0.04 0.09 -0.06 3 6 -0.05 -0.00 0.01 0.10 -0.11 0.04 0.06 -0.06 0.02 4 6 0.05 0.01 -0.02 -0.12 -0.05 0.05 -0.07 -0.03 0.03 5 6 0.12 -0.07 0.03 0.04 0.22 -0.13 0.01 0.11 -0.06 6 6 0.03 -0.01 -0.00 0.06 -0.11 0.05 0.04 -0.06 0.03 7 6 -0.01 0.04 -0.02 -0.12 -0.05 0.05 -0.07 -0.03 0.03 8 1 -0.21 0.01 0.04 0.15 -0.01 -0.04 0.06 -0.01 -0.01 9 1 -0.09 0.12 -0.01 0.07 -0.12 0.06 -0.02 -0.01 0.01 10 7 -0.06 0.04 -0.00 0.01 -0.00 0.02 0.02 -0.03 0.00 11 6 -0.13 0.05 0.01 0.02 -0.02 -0.01 -0.04 0.05 0.00 12 6 0.24 -0.18 -0.03 0.01 0.06 0.01 -0.00 -0.13 -0.02 13 6 0.07 -0.04 -0.01 0.03 -0.08 -0.01 -0.01 0.04 0.01 14 6 -0.18 -0.07 -0.01 0.03 -0.13 -0.02 -0.07 0.15 0.03 15 6 -0.02 -0.08 -0.01 -0.05 -0.01 -0.00 0.05 -0.01 -0.00 16 6 0.02 0.12 0.02 -0.02 0.01 0.00 0.06 0.00 0.00 17 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 18 1 -0.20 0.24 0.04 0.15 -0.15 -0.02 -0.24 0.26 0.05 19 1 -0.39 0.03 0.01 0.28 0.10 0.01 -0.43 -0.12 -0.02 20 1 0.07 0.26 0.04 0.07 0.44 0.08 -0.08 -0.47 -0.08 21 8 0.08 0.05 0.01 0.03 0.06 0.01 -0.02 -0.06 -0.01 22 6 -0.05 -0.00 -0.00 -0.03 -0.03 -0.01 0.03 0.04 0.01 23 1 0.10 0.06 0.01 0.10 0.08 -0.02 -0.10 -0.09 0.03 24 1 0.10 0.06 0.01 0.10 0.07 0.04 -0.10 -0.08 -0.05 25 1 0.04 -0.04 -0.01 -0.09 -0.00 0.00 0.12 -0.01 -0.00 26 8 -0.02 0.04 0.01 -0.05 0.06 0.01 0.06 -0.04 -0.01 27 1 0.16 -0.23 -0.04 0.20 -0.32 -0.06 -0.24 0.41 0.07 28 1 -0.51 -0.01 -0.04 -0.24 -0.07 0.03 -0.02 0.04 0.03 29 1 -0.01 0.00 0.01 -0.19 -0.07 0.07 -0.04 -0.02 0.02 30 1 -0.12 0.06 -0.01 -0.15 0.11 -0.03 -0.04 0.03 -0.00 31 1 -0.01 0.00 0.01 0.13 -0.02 -0.02 0.08 -0.01 -0.02 32 1 0.01 -0.00 -0.00 -0.07 0.12 0.01 -0.04 0.08 0.01 33 1 0.00 -0.00 0.01 -0.03 0.09 -0.10 -0.02 0.06 -0.06 61 62 63 A A A Frequencies -- 1338.6862 1395.6442 1407.3037 Red. masses -- 1.3678 2.4097 1.5730 Frc consts -- 1.4442 2.7654 1.8355 IR Inten -- 4.9424 51.7325 18.1313 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 2 6 -0.03 -0.10 0.07 0.00 -0.00 0.00 -0.01 -0.00 0.00 3 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 4 6 0.07 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 5 6 0.01 0.07 -0.04 -0.01 0.00 -0.00 0.04 -0.01 0.01 6 6 -0.05 0.04 -0.01 -0.00 0.00 -0.00 0.05 -0.02 -0.00 7 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.00 8 1 0.45 0.09 -0.13 0.00 -0.00 0.00 0.06 0.04 -0.04 9 1 0.37 -0.32 0.12 0.01 -0.01 0.00 -0.08 0.10 -0.04 10 7 0.01 -0.01 0.01 0.01 0.02 0.00 -0.08 -0.09 -0.02 11 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.08 0.01 12 6 0.01 -0.01 -0.00 0.01 0.02 0.00 0.05 0.01 0.00 13 6 0.00 -0.00 -0.00 -0.13 -0.06 -0.01 -0.01 0.06 0.01 14 6 -0.01 0.01 0.00 0.05 -0.17 -0.03 0.01 -0.04 -0.01 15 6 0.00 -0.00 -0.00 -0.01 0.11 0.02 0.01 0.01 0.00 16 6 0.01 0.00 0.00 -0.12 0.03 0.01 -0.04 0.02 0.00 17 6 0.00 -0.00 0.00 0.16 -0.10 -0.02 0.03 -0.03 -0.01 18 1 -0.02 0.02 0.00 -0.30 0.39 0.07 -0.04 0.05 0.01 19 1 -0.04 -0.01 -0.00 -0.02 0.07 0.01 0.01 0.03 0.01 20 1 -0.01 -0.03 -0.00 -0.06 -0.03 -0.00 0.01 0.04 0.01 21 8 0.00 -0.00 -0.00 0.03 0.04 0.01 0.00 0.01 0.00 22 6 0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.00 -0.01 -0.00 23 1 -0.00 -0.01 0.00 0.15 0.04 0.02 0.02 0.02 -0.01 24 1 -0.00 -0.00 -0.00 0.15 0.05 -0.01 0.02 0.02 0.01 25 1 0.01 -0.00 -0.00 0.06 -0.06 -0.01 -0.01 -0.00 -0.00 26 8 0.00 -0.00 -0.00 0.05 0.00 0.00 -0.01 -0.02 -0.00 27 1 -0.01 0.02 0.00 -0.36 0.63 0.11 0.06 -0.12 -0.02 28 1 -0.06 -0.01 0.01 -0.15 -0.03 -0.00 0.89 0.26 0.03 29 1 -0.43 -0.10 0.14 -0.00 -0.00 -0.00 -0.03 0.01 0.01 30 1 -0.34 0.30 -0.11 0.01 -0.00 0.00 -0.14 0.12 -0.04 31 1 -0.07 0.03 0.02 0.00 0.00 -0.00 -0.04 0.00 0.01 32 1 0.05 -0.10 -0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.02 33 1 0.02 -0.08 0.08 0.00 -0.00 -0.00 -0.03 0.00 0.03 64 65 66 A A A Frequencies -- 1415.7452 1442.7986 1475.3707 Red. masses -- 1.2441 2.4906 1.2910 Frc consts -- 1.4692 3.0546 1.6557 IR Inten -- 0.1061 0.3585 48.5575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.00 0.00 -0.06 0.03 0.00 0.00 -0.00 2 6 0.02 -0.01 -0.00 0.01 0.11 -0.07 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.15 0.01 0.02 -0.00 -0.00 0.00 4 6 0.00 0.01 -0.00 0.15 -0.06 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.03 0.09 -0.05 0.00 -0.00 0.00 6 6 -0.01 -0.00 0.00 -0.15 0.02 0.01 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 0.14 -0.06 0.01 0.00 0.00 -0.00 8 1 -0.03 -0.00 0.01 -0.35 -0.16 0.17 -0.01 0.00 0.00 9 1 -0.01 0.01 -0.00 0.18 -0.28 0.13 -0.01 0.01 -0.00 10 7 -0.01 -0.00 -0.00 -0.01 -0.04 0.01 -0.01 -0.01 -0.00 11 6 -0.01 0.00 0.00 -0.04 0.02 0.00 0.01 -0.00 -0.00 12 6 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.05 0.01 13 6 -0.00 0.00 0.00 0.00 0.02 0.00 0.03 -0.05 -0.01 14 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.02 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.06 0.01 16 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 17 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 -0.00 0.00 18 1 -0.00 0.00 0.00 -0.03 0.02 0.00 0.05 -0.09 -0.01 19 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.07 -0.01 20 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.07 -0.25 -0.04 21 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.00 23 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.50 -0.02 0.17 24 1 0.00 0.00 0.00 0.01 0.01 0.00 0.50 0.05 -0.17 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.49 -0.27 -0.04 26 8 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.00 27 1 0.00 -0.01 -0.00 0.02 -0.04 -0.01 0.05 -0.07 -0.01 28 1 0.06 0.01 0.00 0.23 0.06 0.04 0.06 0.00 -0.00 29 1 -0.03 -0.00 0.00 -0.32 -0.16 0.16 -0.00 -0.00 0.00 30 1 -0.02 0.01 -0.00 0.18 -0.29 0.13 -0.01 0.00 -0.00 31 1 0.52 0.09 -0.05 -0.09 -0.08 -0.05 0.00 0.00 -0.00 32 1 0.52 -0.07 0.24 0.06 0.24 0.07 -0.00 -0.00 -0.00 33 1 0.48 -0.29 -0.22 0.02 0.22 -0.26 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 1487.0758 1491.8941 1496.3208 Red. masses -- 1.0461 1.0455 1.1256 Frc consts -- 1.3630 1.3711 1.4849 IR Inten -- 6.4566 9.6722 7.3965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.00 0.00 -0.00 -0.01 0.04 -0.02 2 6 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.01 0.02 -0.01 3 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 5 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.03 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.02 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.00 -0.01 8 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.14 -0.03 0.05 9 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.02 10 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 19 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 21 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.01 -0.06 0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 -0.35 -0.34 0.01 -0.00 0.02 -0.01 24 1 0.00 0.00 0.00 0.35 0.32 0.13 -0.01 0.01 0.01 25 1 0.00 -0.00 -0.00 0.01 -0.12 0.71 0.00 -0.00 -0.00 26 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 28 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 0.01 29 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.02 30 1 0.02 -0.02 0.00 0.00 -0.00 0.00 0.06 -0.07 0.03 31 1 0.01 0.22 0.68 0.00 0.00 0.00 0.45 0.09 -0.02 32 1 -0.21 0.49 -0.07 -0.00 -0.00 -0.00 -0.30 -0.48 -0.17 33 1 0.22 -0.36 0.13 -0.00 -0.00 0.00 -0.19 -0.32 0.51 70 71 72 A A A Frequencies -- 1500.5576 1508.4762 1512.0411 Red. masses -- 1.6313 1.7568 2.0367 Frc consts -- 2.1642 2.3553 2.7435 IR Inten -- 137.9267 46.0278 7.6886 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 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 4 6 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 5 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 6 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 7 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 8 1 0.05 0.00 -0.01 -0.01 0.00 0.00 0.06 0.00 -0.01 9 1 0.04 -0.03 0.01 -0.01 0.01 -0.00 0.05 -0.04 0.01 10 7 0.03 0.01 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.04 -0.02 -0.00 12 6 -0.07 -0.07 -0.01 0.00 0.13 0.02 -0.11 0.06 0.01 13 6 -0.01 0.12 0.02 0.05 -0.10 -0.02 0.07 0.07 0.01 14 6 0.11 0.01 0.00 -0.10 -0.04 -0.01 0.04 -0.09 -0.01 15 6 -0.05 -0.05 -0.01 0.00 0.08 0.01 -0.09 0.00 0.00 16 6 0.03 0.04 0.01 0.08 -0.00 -0.00 0.16 0.08 0.01 17 6 0.02 -0.01 -0.00 -0.02 -0.06 -0.01 0.01 -0.11 -0.02 18 1 -0.13 0.14 0.02 -0.07 -0.03 -0.00 -0.33 0.22 0.04 19 1 -0.09 0.02 0.00 -0.28 -0.10 -0.02 -0.52 -0.09 -0.01 20 1 0.02 0.20 0.03 -0.12 -0.31 -0.05 -0.10 0.01 0.00 21 8 -0.04 -0.02 -0.00 0.04 0.00 0.00 -0.00 0.03 0.00 22 6 -0.03 -0.05 -0.01 0.03 -0.04 -0.01 0.00 0.02 0.00 23 1 0.08 0.50 -0.19 -0.30 0.43 -0.28 0.08 -0.34 0.17 24 1 0.07 0.40 0.34 -0.30 0.31 0.41 0.08 -0.26 -0.27 25 1 0.43 -0.26 -0.06 0.07 -0.04 -0.01 -0.24 0.13 0.03 26 8 -0.00 -0.03 -0.01 -0.01 0.03 0.01 -0.03 -0.01 -0.00 27 1 0.07 -0.13 -0.02 -0.00 0.02 0.00 0.12 -0.23 -0.04 28 1 -0.07 -0.02 -0.00 0.09 0.00 -0.00 0.02 -0.02 -0.01 29 1 0.04 0.01 -0.01 -0.00 0.00 -0.00 0.07 0.01 -0.02 30 1 0.03 -0.02 0.00 -0.01 0.01 -0.00 0.05 -0.02 0.01 31 1 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 -0.03 -0.00 0.00 32 1 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.02 0.01 33 1 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 1539.2358 1599.0505 1619.7832 Red. masses -- 2.5044 5.4789 6.2329 Frc consts -- 3.4959 8.2541 9.6351 IR Inten -- 54.4054 2.5188 71.7006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.00 -0.02 0.01 -0.01 0.00 0.00 2 6 0.15 -0.03 -0.01 0.04 0.28 -0.17 0.05 -0.01 -0.00 3 6 -0.05 0.09 -0.05 0.08 -0.21 0.11 -0.05 0.03 -0.01 4 6 -0.13 -0.06 0.06 0.10 0.15 -0.10 0.05 -0.00 -0.01 5 6 0.17 -0.03 -0.00 -0.06 -0.27 0.16 -0.05 0.01 0.00 6 6 -0.09 0.11 -0.05 -0.08 0.20 -0.10 0.05 -0.02 0.00 7 6 -0.09 -0.06 0.05 -0.08 -0.14 0.10 -0.06 -0.00 0.01 8 1 0.42 0.02 -0.09 0.23 -0.09 0.01 0.09 0.02 -0.03 9 1 0.40 -0.28 0.12 0.32 -0.13 0.04 -0.03 0.04 -0.04 10 7 -0.04 -0.00 -0.00 0.00 0.03 -0.01 0.14 0.07 0.01 11 6 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.15 -0.07 -0.01 12 6 0.03 -0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.23 -0.04 13 6 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.11 0.20 0.03 14 6 -0.03 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.30 -0.05 15 6 0.02 0.01 0.00 -0.00 0.01 0.00 0.04 0.35 0.06 16 6 -0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.14 -0.02 17 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.12 0.17 0.03 18 1 0.04 -0.02 -0.00 0.01 -0.01 -0.00 0.21 -0.17 -0.03 19 1 0.08 0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.16 -0.03 20 1 0.01 -0.03 -0.01 -0.01 -0.01 -0.00 -0.23 -0.52 -0.09 21 8 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.04 0.01 22 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 23 1 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.07 0.01 -0.03 24 1 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.01 0.04 25 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 0.05 0.01 26 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.00 27 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.09 -0.16 -0.03 28 1 0.07 0.03 -0.02 -0.05 -0.01 -0.05 0.06 -0.04 0.01 29 1 0.44 0.05 -0.11 -0.26 0.09 -0.00 -0.05 -0.03 0.02 30 1 0.36 -0.25 0.08 -0.34 0.15 -0.02 0.06 -0.07 0.03 31 1 -0.01 0.01 -0.00 0.30 0.02 0.01 0.00 0.00 -0.01 32 1 -0.05 -0.01 -0.01 -0.21 -0.09 -0.07 -0.02 -0.01 -0.01 33 1 -0.04 0.00 0.02 -0.10 -0.08 0.16 -0.02 0.00 0.01 76 77 78 A A A Frequencies -- 1636.9224 1652.7854 1676.0182 Red. masses -- 5.6244 5.9620 6.9117 Frc consts -- 8.8794 9.5957 11.4392 IR Inten -- 8.0932 14.1976 98.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.19 0.01 0.03 0.08 -0.00 -0.01 0.09 -0.01 -0.01 3 6 0.22 -0.11 0.02 -0.09 0.04 -0.01 -0.12 0.06 -0.01 4 6 -0.23 0.01 0.04 0.11 0.00 -0.02 0.15 -0.00 -0.03 5 6 0.14 -0.00 -0.02 -0.08 0.00 0.01 -0.04 -0.00 0.01 6 6 -0.19 0.07 -0.01 0.09 -0.04 0.01 0.10 -0.05 0.01 7 6 0.26 0.01 -0.06 -0.11 -0.00 0.02 -0.13 -0.00 0.02 8 1 -0.35 -0.09 0.13 0.13 0.04 -0.05 0.14 0.05 -0.06 9 1 0.11 -0.18 0.11 -0.06 0.09 -0.05 -0.05 0.11 -0.02 10 7 -0.10 -0.07 -0.01 0.03 0.02 0.00 -0.31 -0.20 -0.03 11 6 0.14 0.10 0.02 0.03 -0.02 -0.00 0.41 0.27 0.04 12 6 -0.10 -0.12 -0.02 -0.23 -0.00 0.00 -0.03 -0.12 -0.02 13 6 0.13 0.08 0.01 0.32 0.05 0.01 -0.05 0.04 0.01 14 6 -0.06 -0.06 -0.01 -0.21 0.09 0.02 0.06 -0.07 -0.01 15 6 0.06 0.10 0.02 0.12 -0.01 -0.00 -0.02 0.06 0.01 16 6 -0.10 -0.05 -0.01 -0.28 -0.00 0.00 0.04 -0.03 -0.01 17 6 0.06 0.03 0.01 0.26 -0.13 -0.02 -0.06 0.09 0.02 18 1 0.01 0.10 0.02 -0.18 0.34 0.06 0.08 -0.04 -0.01 19 1 0.14 0.02 0.00 0.28 0.16 0.02 0.01 -0.04 -0.01 20 1 -0.02 -0.15 -0.03 0.12 -0.03 -0.01 -0.05 -0.06 -0.01 21 8 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 22 6 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 23 1 -0.03 -0.00 -0.01 -0.03 0.00 -0.01 0.00 -0.00 0.00 24 1 -0.03 -0.00 0.01 -0.03 -0.00 0.01 0.00 -0.00 -0.00 25 1 -0.02 0.02 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 26 8 -0.02 0.00 0.00 -0.05 0.01 0.00 0.01 -0.00 -0.00 27 1 0.10 -0.16 -0.03 0.21 -0.37 -0.06 -0.03 0.06 0.01 28 1 -0.27 0.02 -0.01 -0.10 -0.05 -0.00 -0.60 0.10 -0.00 29 1 0.23 0.10 -0.10 -0.12 -0.04 0.05 -0.15 -0.06 0.07 30 1 -0.21 0.27 -0.11 0.07 -0.10 0.04 0.08 -0.13 0.06 31 1 -0.02 -0.00 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 32 1 0.07 0.03 0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 33 1 0.07 -0.01 -0.04 -0.03 0.00 0.02 -0.02 0.00 0.01 79 80 81 A A A Frequencies -- 3013.8740 3019.0565 3060.2802 Red. masses -- 1.0334 1.0387 1.0860 Frc consts -- 5.5305 5.5783 5.9925 IR Inten -- 59.5061 47.1967 23.3967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.08 -0.01 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.16 0.24 0.60 0.00 -0.00 -0.01 0.00 -0.00 -0.00 24 1 -0.17 0.42 -0.49 0.00 -0.00 0.01 0.00 -0.00 0.00 25 1 -0.14 -0.28 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.18 0.97 0.16 29 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 31 1 -0.00 0.00 -0.00 -0.04 0.39 -0.13 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.01 -0.18 -0.03 0.49 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.39 -0.45 -0.44 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3065.4441 3073.9847 3095.5672 Red. masses -- 1.0979 1.1068 1.1005 Frc consts -- 6.0784 6.1618 6.2134 IR Inten -- 17.6134 28.1283 16.6932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.08 -0.00 -0.00 -0.00 -0.01 -0.08 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 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.02 9 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 6 -0.00 0.00 0.00 -0.00 0.02 -0.09 -0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 -0.17 0.27 0.63 0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 0.18 -0.46 0.50 0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 26 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 31 1 -0.03 0.21 -0.09 -0.00 0.00 -0.00 -0.11 0.83 -0.27 32 1 -0.28 -0.07 0.68 -0.00 -0.00 0.00 0.16 0.02 -0.40 33 1 0.34 0.38 0.36 0.00 0.00 0.00 0.10 0.09 0.12 85 86 87 A A A Frequencies -- 3135.1706 3151.5753 3152.1741 Red. masses -- 1.1006 1.0883 1.0880 Frc consts -- 6.3737 6.3690 6.3694 IR Inten -- 18.3268 14.6110 25.5425 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 -0.05 -0.04 0.03 0.03 0.02 -0.02 4 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 7 6 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.02 -0.06 0.03 8 1 0.00 -0.00 0.00 -0.13 0.39 -0.21 -0.23 0.69 -0.37 9 1 0.00 0.00 -0.00 -0.09 -0.08 0.07 -0.21 -0.18 0.16 10 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.03 -0.09 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.05 0.06 0.19 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.06 0.12 -0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.42 0.84 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 29 1 0.00 -0.00 0.00 0.06 -0.19 0.09 -0.04 0.13 -0.06 30 1 0.00 0.00 -0.00 0.56 0.50 -0.39 -0.30 -0.27 0.21 31 1 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.03 -0.01 32 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3176.9314 3176.9783 3183.2900 Red. masses -- 1.0909 1.0890 1.0928 Frc consts -- 6.4870 6.4758 6.5243 IR Inten -- 12.3749 3.2165 6.6740 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 -0.02 -0.01 0.01 4 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.07 0.03 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.05 -0.04 0.03 0.03 0.02 -0.02 0.00 0.00 -0.00 7 6 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 8 1 -0.09 0.24 -0.13 0.05 -0.15 0.08 0.02 -0.05 0.03 9 1 0.51 0.45 -0.39 -0.33 -0.29 0.25 -0.05 -0.04 0.04 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 16 6 0.01 -0.04 -0.01 0.02 -0.06 -0.01 0.00 -0.00 -0.00 17 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.10 -0.10 -0.02 -0.16 -0.15 -0.02 -0.00 -0.00 -0.00 19 1 -0.12 0.47 0.08 -0.20 0.73 0.13 -0.00 0.01 0.00 20 1 0.16 -0.05 -0.01 0.24 -0.07 -0.01 0.00 -0.00 -0.00 21 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 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 -0.01 -0.00 0.00 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 25 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 26 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.01 0.03 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 29 1 -0.02 0.07 -0.03 0.02 -0.05 0.02 -0.29 0.82 -0.40 30 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.18 0.16 -0.12 31 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3200.2719 3205.1160 3765.5197 Red. masses -- 1.0902 1.0941 1.0650 Frc consts -- 6.5783 6.6223 8.8974 IR Inten -- 2.6018 7.6850 152.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.02 0.00 0.04 -0.01 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.00 -0.05 -0.05 -0.01 -0.00 -0.00 -0.00 18 1 0.37 0.35 0.06 0.59 0.56 0.09 0.00 0.00 0.00 19 1 0.03 -0.13 -0.02 -0.10 0.36 0.06 -0.00 -0.00 -0.00 20 1 0.81 -0.23 -0.05 -0.42 0.12 0.02 -0.00 0.00 0.00 21 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 24 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 25 1 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 26 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 -0.01 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.83 0.54 0.09 28 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 241.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1245.951708 12212.467925 13221.071545 X 0.999993 -0.003543 -0.000702 Y 0.003536 0.999934 -0.010948 Z 0.000741 0.010945 0.999940 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06952 0.00709 0.00655 Rotational constants (GHZ): 1.44848 0.14778 0.13650 Zero-point vibrational energy 698295.6 (Joules/Mol) 166.89664 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.54 42.65 51.40 67.44 99.97 (Kelvin) 154.12 209.07 256.26 272.04 314.20 324.81 359.68 392.64 456.84 485.93 516.53 547.36 610.51 632.71 673.61 699.27 746.06 765.00 795.35 834.89 855.37 909.72 947.49 1048.81 1056.11 1069.28 1140.79 1153.19 1197.40 1209.86 1215.88 1271.95 1284.37 1343.56 1375.24 1399.09 1403.02 1443.11 1457.72 1488.90 1530.45 1576.03 1586.73 1636.60 1687.48 1710.24 1718.36 1738.01 1757.98 1774.29 1792.87 1811.28 1847.29 1880.87 1894.28 1926.07 2008.02 2024.80 2036.94 2075.87 2122.73 2139.57 2146.50 2152.87 2158.97 2170.36 2175.49 2214.62 2300.68 2330.51 2355.17 2377.99 2411.42 4336.29 4343.75 4403.06 4410.49 4422.78 4453.83 4510.81 4534.41 4535.28 4570.90 4570.96 4580.04 4604.48 4611.45 5417.74 Zero-point correction= 0.265967 (Hartree/Particle) Thermal correction to Energy= 0.282746 Thermal correction to Enthalpy= 0.283691 Thermal correction to Gibbs Free Energy= 0.218515 Sum of electronic and zero-point Energies= -785.780752 Sum of electronic and thermal Energies= -785.763972 Sum of electronic and thermal Enthalpies= -785.763028 Sum of electronic and thermal Free Energies= -785.828204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 177.426 63.428 137.175 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 33.664 Vibrational 175.649 57.466 61.169 Vibration 1 0.593 1.987 7.991 Vibration 2 0.593 1.984 5.853 Vibration 3 0.594 1.982 5.483 Vibration 4 0.595 1.979 4.945 Vibration 5 0.598 1.969 4.168 Vibration 6 0.606 1.944 3.320 Vibration 7 0.617 1.908 2.733 Vibration 8 0.629 1.869 2.348 Vibration 9 0.633 1.855 2.237 Vibration 10 0.646 1.813 1.972 Vibration 11 0.650 1.802 1.912 Vibration 12 0.663 1.763 1.731 Vibration 13 0.676 1.723 1.578 Vibration 14 0.704 1.640 1.323 Vibration 15 0.718 1.600 1.223 Vibration 16 0.734 1.557 1.126 Vibration 17 0.750 1.512 1.037 Vibration 18 0.786 1.417 0.877 Vibration 19 0.800 1.383 0.827 Vibration 20 0.825 1.321 0.743 Vibration 21 0.842 1.281 0.694 Vibration 22 0.874 1.209 0.613 Vibration 23 0.887 1.180 0.583 Vibration 24 0.908 1.134 0.538 Vibration 25 0.937 1.074 0.485 Vibration 26 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.309292-100 -100.509631 -231.431977 Total V=0 0.670604D+22 21.826466 50.257295 Vib (Bot) 0.413962-115 -115.383039 -265.679266 Vib (Bot) 1 0.205092D+02 1.311949 3.020873 Vib (Bot) 2 0.698444D+01 0.844132 1.943685 Vib (Bot) 3 0.579354D+01 0.762944 1.756744 Vib (Bot) 4 0.441145D+01 0.644581 1.484203 Vib (Bot) 5 0.296838D+01 0.472519 1.088016 Vib (Bot) 6 0.191317D+01 0.281754 0.648762 Vib (Bot) 7 0.139727D+01 0.145280 0.334520 Vib (Bot) 8 0.112841D+01 0.052468 0.120813 Vib (Bot) 9 0.105887D+01 0.024841 0.057198 Vib (Bot) 10 0.906391D+00 -0.042684 -0.098284 Vib (Bot) 11 0.874050D+00 -0.058464 -0.134617 Vib (Bot) 12 0.780710D+00 -0.107510 -0.247551 Vib (Bot) 13 0.707126D+00 -0.150503 -0.346547 Vib (Bot) 14 0.592915D+00 -0.227008 -0.522704 Vib (Bot) 15 0.550574D+00 -0.259184 -0.596794 Vib (Bot) 16 0.510886D+00 -0.291676 -0.671610 Vib (Bot) 17 0.475114D+00 -0.323202 -0.744200 Vib (Bot) 18 0.412433D+00 -0.384647 -0.885682 Vib (Bot) 19 0.393179D+00 -0.405409 -0.933490 Vib (Bot) 20 0.360827D+00 -0.442701 -1.019357 Vib (Bot) 21 0.342335D+00 -0.465548 -1.071965 Vib (Bot) 22 0.311704D+00 -0.506257 -1.165700 Vib (Bot) 23 0.300311D+00 -0.522429 -1.202938 Vib (Bot) 24 0.283128D+00 -0.548017 -1.261856 Vib (Bot) 25 0.262530D+00 -0.580822 -1.337391 Vib (Bot) 26 0.252578D+00 -0.597605 -1.376037 Vib (V=0) 0.897547D+07 6.953057 16.010006 Vib (V=0) 1 0.210153D+02 1.322535 3.045250 Vib (V=0) 2 0.750232D+01 0.875195 2.015212 Vib (V=0) 3 0.631508D+01 0.800379 1.842940 Vib (V=0) 4 0.493969D+01 0.693700 1.597303 Vib (V=0) 5 0.351019D+01 0.545331 1.255672 Vib (V=0) 6 0.247743D+01 0.394001 0.907221 Vib (V=0) 7 0.198404D+01 0.297549 0.685133 Vib (V=0) 8 0.173423D+01 0.239106 0.550562 Vib (V=0) 9 0.167098D+01 0.222971 0.513411 Vib (V=0) 10 0.153515D+01 0.186152 0.428631 Vib (V=0) 11 0.150696D+01 0.178101 0.410093 Vib (V=0) 12 0.142710D+01 0.154453 0.355642 Vib (V=0) 13 0.136604D+01 0.135464 0.311917 Vib (V=0) 14 0.127560D+01 0.105713 0.243413 Vib (V=0) 15 0.124373D+01 0.094725 0.218113 Vib (V=0) 16 0.121485D+01 0.084521 0.194617 Vib (V=0) 17 0.118973D+01 0.075450 0.173730 Vib (V=0) 18 0.114815D+01 0.059999 0.138153 Vib (V=0) 19 0.113607D+01 0.055407 0.127578 Vib (V=0) 20 0.111660D+01 0.047898 0.110289 Vib (V=0) 21 0.110596D+01 0.043741 0.100718 Vib (V=0) 22 0.108920D+01 0.037109 0.085446 Vib (V=0) 23 0.108326D+01 0.034731 0.079970 Vib (V=0) 24 0.107460D+01 0.031246 0.071946 Vib (V=0) 25 0.106473D+01 0.027240 0.062723 Vib (V=0) 26 0.106017D+01 0.025377 0.058433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147156D+09 8.167777 18.807003 Rotational 0.507728D+07 6.705631 15.440287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000121 -0.000000216 -0.000000326 2 6 0.000001111 -0.000001855 -0.000000179 3 6 -0.000000177 0.000000633 -0.000002697 4 6 -0.000001866 0.000002326 0.000003928 5 6 0.000004039 -0.000002513 -0.000001500 6 6 -0.000001137 0.000001420 -0.000001659 7 6 -0.000002161 0.000001040 0.000001808 8 1 0.000000281 -0.000000075 -0.000001026 9 1 0.000000224 -0.000000051 0.000000252 10 7 -0.000001143 0.000000363 0.000001450 11 6 0.000000081 -0.000000342 0.000000337 12 6 0.000001398 -0.000003367 -0.000001737 13 6 -0.000001290 0.000002116 0.000002613 14 6 0.000000876 0.000000928 -0.000002653 15 6 0.000000324 -0.000003042 0.000000533 16 6 -0.000000785 0.000001178 0.000002169 17 6 0.000000137 0.000001775 -0.000002719 18 1 -0.000000011 -0.000000074 0.000000131 19 1 0.000000060 -0.000000232 -0.000000329 20 1 0.000000453 0.000000034 -0.000000041 21 8 0.000000166 -0.000000284 0.000000863 22 6 0.000000281 0.000001105 -0.000000013 23 1 0.000000160 -0.000000298 0.000000578 24 1 0.000000205 -0.000000797 -0.000000039 25 1 -0.000000526 -0.000000460 0.000000386 26 8 0.000000678 -0.000000610 0.000000626 27 1 0.000000101 -0.000000870 -0.000000208 28 1 -0.000000458 0.000000279 0.000000123 29 1 0.000000448 -0.000000589 -0.000001074 30 1 -0.000000360 -0.000000386 0.000000948 31 1 -0.000000214 0.000000939 -0.000001304 32 1 -0.000000185 0.000000922 0.000000360 33 1 -0.000000587 0.000001003 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004039 RMS 0.000001277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002550 RMS 0.000000643 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 --- 0.00001 0.00277 0.00390 0.00851 0.00896 Eigenvalues --- 0.01162 0.01528 0.01548 0.01643 0.01702 Eigenvalues --- 0.01754 0.01847 0.02010 0.02056 0.02231 Eigenvalues --- 0.02240 0.02453 0.02508 0.02599 0.02695 Eigenvalues --- 0.02716 0.02753 0.02822 0.03186 0.03830 Eigenvalues --- 0.04669 0.05700 0.05858 0.08622 0.08656 Eigenvalues --- 0.10954 0.11062 0.11443 0.11646 0.11886 Eigenvalues --- 0.12033 0.12281 0.12699 0.12961 0.13579 Eigenvalues --- 0.13993 0.14536 0.17592 0.17947 0.18272 Eigenvalues --- 0.18412 0.18465 0.18876 0.18985 0.19436 Eigenvalues --- 0.19486 0.19620 0.20248 0.20928 0.22018 Eigenvalues --- 0.22336 0.23288 0.23682 0.28768 0.29253 Eigenvalues --- 0.30766 0.32088 0.32662 0.32720 0.32771 Eigenvalues --- 0.33016 0.33325 0.34149 0.34272 0.34317 Eigenvalues --- 0.34979 0.35351 0.35457 0.35685 0.35730 Eigenvalues --- 0.35813 0.36457 0.37093 0.37522 0.39720 Eigenvalues --- 0.40724 0.40993 0.43653 0.43891 0.44983 Eigenvalues --- 0.45774 0.46240 0.47908 0.48450 0.50439 Eigenvalues --- 0.51669 0.51959 0.69840 Angle between quadratic step and forces= 89.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053699 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00000 0.00000 0.00000 2.84939 R2 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 R3 2.06546 0.00000 0.00000 -0.00002 -0.00002 2.06544 R4 2.06822 -0.00000 0.00000 0.00001 0.00001 2.06823 R5 2.64346 0.00000 0.00000 -0.00001 -0.00001 2.64345 R6 2.63542 0.00000 0.00000 0.00002 0.00002 2.63543 R7 2.61844 0.00000 0.00000 0.00002 0.00002 2.61846 R8 2.05070 -0.00000 0.00000 -0.00000 -0.00000 2.05070 R9 2.64603 -0.00000 0.00000 -0.00002 -0.00002 2.64601 R10 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R11 2.64449 0.00000 0.00000 0.00002 0.00002 2.64451 R12 2.65417 0.00000 0.00000 0.00000 0.00000 2.65417 R13 2.62726 -0.00000 0.00000 -0.00002 -0.00002 2.62724 R14 2.04745 -0.00000 0.00000 -0.00000 -0.00000 2.04745 R15 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R16 2.41248 -0.00000 0.00000 -0.00000 -0.00000 2.41248 R17 2.76829 -0.00000 0.00000 -0.00000 -0.00000 2.76828 R18 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R19 2.64014 0.00000 0.00000 0.00001 0.00001 2.64015 R20 2.65624 -0.00000 0.00000 -0.00001 -0.00001 2.65623 R21 2.65721 -0.00000 0.00000 -0.00001 -0.00001 2.65720 R22 2.57431 -0.00000 0.00000 -0.00000 -0.00000 2.57430 R23 2.61512 0.00000 0.00000 0.00001 0.00001 2.61512 R24 2.59513 0.00000 0.00000 0.00000 0.00000 2.59514 R25 2.64674 -0.00000 0.00000 -0.00001 -0.00001 2.64673 R26 2.04347 -0.00000 0.00000 -0.00000 -0.00000 2.04347 R27 2.60591 0.00000 0.00000 0.00001 0.00001 2.60592 R28 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R29 2.04390 -0.00000 0.00000 -0.00000 -0.00000 2.04390 R30 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R31 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R32 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R33 2.05538 -0.00000 0.00000 -0.00000 -0.00000 2.05538 R34 1.82912 -0.00000 0.00000 -0.00000 -0.00000 1.82912 A1 1.94334 0.00000 0.00000 0.00001 0.00001 1.94335 A2 1.94354 -0.00000 0.00000 0.00000 0.00000 1.94354 A3 1.94263 -0.00000 0.00000 -0.00002 -0.00002 1.94262 A4 1.88332 -0.00000 0.00000 0.00002 0.00002 1.88334 A5 1.87769 -0.00000 0.00000 -0.00003 -0.00003 1.87766 A6 1.86998 0.00000 0.00000 0.00002 0.00002 1.86999 A7 2.10969 0.00000 0.00000 0.00002 0.00002 2.10971 A8 2.11905 -0.00000 0.00000 -0.00002 -0.00002 2.11903 A9 2.05415 -0.00000 0.00000 0.00000 0.00000 2.05415 A10 2.11790 0.00000 0.00000 0.00000 0.00000 2.11790 A11 2.08436 0.00000 0.00000 0.00001 0.00001 2.08437 A12 2.08087 -0.00000 0.00000 -0.00001 -0.00001 2.08086 A13 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A14 2.10838 -0.00000 0.00000 -0.00001 -0.00001 2.10837 A15 2.06846 0.00000 0.00000 0.00002 0.00002 2.06847 A16 2.06476 0.00000 0.00000 0.00000 0.00000 2.06477 A17 2.05966 0.00000 0.00000 0.00001 0.00001 2.05967 A18 2.15788 -0.00000 0.00000 -0.00001 -0.00001 2.15787 A19 2.10232 -0.00000 0.00000 0.00000 0.00000 2.10232 A20 2.09042 -0.00000 0.00000 -0.00001 -0.00001 2.09042 A21 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 A22 2.12035 -0.00000 0.00000 -0.00000 -0.00000 2.12035 A23 2.08374 -0.00000 0.00000 -0.00001 -0.00001 2.08373 A24 2.07906 0.00000 0.00000 0.00001 0.00001 2.07907 A25 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A26 2.13052 -0.00000 0.00000 -0.00000 -0.00000 2.13051 A27 2.12543 0.00000 0.00000 0.00000 0.00000 2.12543 A28 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02713 A29 2.08997 -0.00000 0.00000 -0.00000 -0.00000 2.08997 A30 2.12402 0.00000 0.00000 0.00000 0.00000 2.12403 A31 2.06919 -0.00000 0.00000 -0.00000 -0.00000 2.06919 A32 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A33 2.09989 -0.00000 0.00000 -0.00001 -0.00001 2.09988 A34 2.08242 0.00000 0.00000 0.00000 0.00000 2.08243 A35 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A36 1.98434 0.00000 0.00000 0.00000 0.00000 1.98434 A37 2.19923 -0.00000 0.00000 -0.00000 -0.00000 2.19923 A38 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A39 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A40 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A41 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A42 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A43 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09863 A44 2.10951 0.00000 0.00000 0.00000 0.00000 2.10951 A45 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 A46 2.11624 -0.00000 0.00000 -0.00000 -0.00000 2.11624 A47 2.06376 0.00000 0.00000 0.00000 0.00000 2.06376 A48 1.93769 0.00000 0.00000 0.00000 0.00000 1.93769 A49 1.93765 -0.00000 0.00000 -0.00000 -0.00000 1.93764 A50 1.85097 0.00000 0.00000 0.00000 0.00000 1.85097 A51 1.91372 -0.00000 0.00000 -0.00000 -0.00000 1.91372 A52 1.91134 -0.00000 0.00000 -0.00000 -0.00000 1.91134 A53 1.91140 0.00000 0.00000 0.00001 0.00001 1.91141 A54 1.87944 -0.00000 0.00000 -0.00000 -0.00000 1.87944 D1 -2.96158 0.00000 0.00000 0.00198 0.00198 -2.95960 D2 0.20682 0.00000 0.00000 0.00207 0.00207 0.20889 D3 -0.85879 0.00000 0.00000 0.00201 0.00201 -0.85678 D4 2.30961 -0.00000 0.00000 0.00210 0.00210 2.31171 D5 1.22659 0.00000 0.00000 0.00202 0.00202 1.22861 D6 -1.88819 -0.00000 0.00000 0.00211 0.00211 -1.88608 D7 -3.11259 -0.00000 0.00000 0.00010 0.00010 -3.11249 D8 0.01815 -0.00000 0.00000 0.00011 0.00011 0.01826 D9 0.00317 -0.00000 0.00000 0.00002 0.00002 0.00318 D10 3.13390 -0.00000 0.00000 0.00003 0.00003 3.13393 D11 3.12849 0.00000 0.00000 -0.00010 -0.00010 3.12838 D12 -0.00412 0.00000 0.00000 -0.00012 -0.00012 -0.00424 D13 0.01288 0.00000 0.00000 -0.00002 -0.00002 0.01286 D14 -3.11973 0.00000 0.00000 -0.00003 -0.00003 -3.11976 D15 -0.02998 0.00000 0.00000 -0.00000 -0.00000 -0.02998 D16 3.12579 -0.00000 0.00000 0.00001 0.00001 3.12579 D17 3.12245 0.00000 0.00000 -0.00001 -0.00001 3.12244 D18 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D19 0.03985 -0.00000 0.00000 -0.00001 -0.00001 0.03984 D20 3.13805 -0.00000 0.00000 0.00001 0.00001 3.13806 D21 -3.11559 0.00000 0.00000 -0.00002 -0.00002 -3.11561 D22 -0.01740 0.00000 0.00000 0.00000 0.00000 -0.01739 D23 -0.02396 -0.00000 0.00000 0.00001 0.00001 -0.02396 D24 3.08414 0.00000 0.00000 0.00003 0.00003 3.08417 D25 -3.11953 -0.00000 0.00000 -0.00002 -0.00002 -3.11955 D26 -0.01143 -0.00000 0.00000 0.00000 0.00000 -0.01142 D27 2.51186 0.00000 0.00000 -0.00000 -0.00000 2.51186 D28 -0.67563 0.00000 0.00000 0.00003 0.00003 -0.67561 D29 -0.00227 -0.00000 0.00000 0.00001 0.00001 -0.00227 D30 3.13036 0.00000 0.00000 0.00002 0.00002 3.13038 D31 -3.11039 -0.00000 0.00000 -0.00002 -0.00002 -3.11041 D32 0.02224 0.00000 0.00000 -0.00000 -0.00000 0.02224 D33 3.09208 0.00000 0.00000 0.00001 0.00001 3.09209 D34 -0.06565 0.00000 0.00000 0.00001 0.00001 -0.06564 D35 3.12121 -0.00000 0.00000 -0.00003 -0.00003 3.12118 D36 -0.02147 -0.00000 0.00000 -0.00002 -0.00002 -0.02149 D37 -0.00511 -0.00000 0.00000 -0.00003 -0.00003 -0.00513 D38 3.13540 -0.00000 0.00000 -0.00002 -0.00002 3.13538 D39 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D40 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D41 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D42 -3.14040 -0.00000 0.00000 -0.00001 -0.00001 -3.14041 D43 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D44 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D45 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 D46 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D47 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 D48 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14111 D49 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D50 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D51 -3.13990 -0.00000 0.00000 -0.00003 -0.00003 -3.13993 D52 0.00250 -0.00000 0.00000 -0.00003 -0.00003 0.00246 D53 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D54 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D55 3.14118 -0.00000 0.00000 -0.00001 -0.00001 3.14118 D56 0.00013 -0.00000 0.00000 -0.00002 -0.00002 0.00012 D57 -3.13846 0.00000 0.00000 -0.00002 -0.00002 -3.13848 D58 0.00271 0.00000 0.00000 -0.00002 -0.00002 0.00269 D59 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D60 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D61 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D62 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D63 0.00169 0.00000 0.00000 0.00000 0.00000 0.00170 D64 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D65 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D66 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D67 -1.06845 0.00000 0.00000 0.00005 0.00005 -1.06840 D68 1.06515 -0.00000 0.00000 0.00004 0.00004 1.06519 D69 3.13997 0.00000 0.00000 0.00005 0.00005 3.14001 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003797 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-3.394925D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,32) 1.093 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3856 -DE/DX = 0.0 ! ! R8 R(3,30) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R10 R(4,29) 1.0832 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3994 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4045 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3903 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.2766 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4649 -DE/DX = 0.0 ! ! R18 R(11,28) 1.0933 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3971 -DE/DX = 0.0 ! ! R20 R(12,17) 1.4056 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4061 -DE/DX = 0.0 ! ! R22 R(13,26) 1.3623 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3839 -DE/DX = 0.0 ! ! R24 R(14,21) 1.3733 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4006 -DE/DX = 0.0 ! ! R26 R(15,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(16,17) 1.379 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0828 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R30 R(21,22) 1.422 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0935 -DE/DX = 0.0 ! ! R32 R(22,24) 1.0935 -DE/DX = 0.0 ! ! R33 R(22,25) 1.0877 -DE/DX = 0.0 ! ! R34 R(26,27) 0.9679 -DE/DX = 0.0 ! ! A1 A(2,1,31) 111.3451 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.3565 -DE/DX = 0.0 ! ! A3 A(2,1,33) 111.3048 -DE/DX = 0.0 ! ! A4 A(31,1,32) 107.9063 -DE/DX = 0.0 ! ! A5 A(31,1,33) 107.5836 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.1419 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8761 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4129 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.694 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3468 -DE/DX = 0.0 ! ! A11 A(2,3,30) 119.4253 -DE/DX = 0.0 ! ! A12 A(4,3,30) 119.225 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6801 -DE/DX = 0.0 ! ! A14 A(3,4,29) 120.8012 -DE/DX = 0.0 ! ! A15 A(5,4,29) 118.5139 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.3023 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.0101 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.6372 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4539 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.7723 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7461 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4871 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3896 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.1213 -DE/DX = 0.0 ! ! A25 A(5,10,11) 120.0633 -DE/DX = 0.0 ! ! A26 A(10,11,12) 122.0696 -DE/DX = 0.0 ! ! A27 A(10,11,28) 121.778 -DE/DX = 0.0 ! ! A28 A(12,11,28) 116.1464 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.7467 -DE/DX = 0.0 ! ! A30 A(11,12,17) 121.6974 -DE/DX = 0.0 ! ! A31 A(13,12,17) 118.5558 -DE/DX = 0.0 ! ! A32 A(12,13,14) 120.3714 -DE/DX = 0.0 ! ! A33 A(12,13,26) 120.3146 -DE/DX = 0.0 ! ! A34 A(14,13,26) 119.3139 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.299 -DE/DX = 0.0 ! ! A36 A(13,14,21) 113.6942 -DE/DX = 0.0 ! ! A37 A(15,14,21) 126.0069 -DE/DX = 0.0 ! ! A38 A(14,15,16) 119.4203 -DE/DX = 0.0 ! ! A39 A(14,15,20) 120.6874 -DE/DX = 0.0 ! ! A40 A(16,15,20) 119.8923 -DE/DX = 0.0 ! ! A41 A(15,16,17) 120.4873 -DE/DX = 0.0 ! ! A42 A(15,16,19) 119.2696 -DE/DX = 0.0 ! ! A43 A(17,16,19) 120.2431 -DE/DX = 0.0 ! ! A44 A(12,17,16) 120.8661 -DE/DX = 0.0 ! ! A45 A(12,17,18) 117.8821 -DE/DX = 0.0 ! ! A46 A(16,17,18) 121.2518 -DE/DX = 0.0 ! ! A47 A(14,21,22) 118.2445 -DE/DX = 0.0 ! ! A48 A(21,22,23) 111.0215 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.0189 -DE/DX = 0.0 ! ! A50 A(21,22,25) 106.0528 -DE/DX = 0.0 ! ! A51 A(23,22,24) 109.6481 -DE/DX = 0.0 ! ! A52 A(23,22,25) 109.5118 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.5152 -DE/DX = 0.0 ! ! A54 A(13,26,27) 107.6841 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) -169.6861 -DE/DX = 0.0 ! ! D2 D(31,1,2,7) 11.85 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -49.2052 -DE/DX = 0.0 ! ! D4 D(32,1,2,7) 132.3309 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 70.2783 -DE/DX = 0.0 ! ! D6 D(33,1,2,7) -108.1855 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.338 -DE/DX = 0.0 ! ! D8 D(1,2,3,30) 1.0398 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1814 -DE/DX = 0.0 ! ! D10 D(7,2,3,30) 179.5592 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.249 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.2361 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.7381 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -178.7471 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.7176 -DE/DX = 0.0 ! ! D16 D(2,3,4,29) 179.0943 -DE/DX = 0.0 ! ! D17 D(30,3,4,5) 178.9034 -DE/DX = 0.0 ! ! D18 D(30,3,4,29) -0.2848 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 2.2833 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.7968 -DE/DX = 0.0 ! ! D21 D(29,4,5,6) -178.5103 -DE/DX = 0.0 ! ! D22 D(29,4,5,10) -0.9969 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -1.373 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 176.7084 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -178.7361 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.6547 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 143.9189 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -38.7108 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) -0.1303 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 179.3562 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -178.2122 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 1.2743 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 177.1631 -DE/DX = 0.0 ! ! D34 D(5,10,11,28) -3.7615 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 178.8319 -DE/DX = 0.0 ! ! D36 D(10,11,12,17) -1.2301 -DE/DX = 0.0 ! ! D37 D(28,11,12,13) -0.2926 -DE/DX = 0.0 ! ! D38 D(28,11,12,17) 179.6454 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) 179.9617 -DE/DX = 0.0 ! ! D40 D(11,12,13,26) 0.008 -DE/DX = 0.0 ! ! D41 D(17,12,13,14) 0.0218 -DE/DX = 0.0 ! ! D42 D(17,12,13,26) -179.9319 -DE/DX = 0.0 ! ! D43 D(11,12,17,16) 179.9662 -DE/DX = 0.0 ! ! D44 D(11,12,17,18) 0.0184 -DE/DX = 0.0 ! ! D45 D(13,12,17,16) -0.0952 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 179.9571 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 0.0499 -DE/DX = 0.0 ! ! D48 D(12,13,14,21) -179.973 -DE/DX = 0.0 ! ! D49 D(26,13,14,15) -179.9959 -DE/DX = 0.0 ! ! D50 D(26,13,14,21) -0.0188 -DE/DX = 0.0 ! ! D51 D(12,13,26,27) -179.9028 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) 0.143 -DE/DX = 0.0 ! ! D53 D(13,14,15,16) -0.0493 -DE/DX = 0.0 ! ! D54 D(13,14,15,20) 179.9816 -DE/DX = 0.0 ! ! D55 D(21,14,15,16) 179.9766 -DE/DX = 0.0 ! ! D56 D(21,14,15,20) 0.0075 -DE/DX = 0.0 ! ! D57 D(13,14,21,22) -179.8205 -DE/DX = 0.0 ! ! D58 D(15,14,21,22) 0.155 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -0.0237 -DE/DX = 0.0 ! ! D60 D(14,15,16,19) -179.9673 -DE/DX = 0.0 ! ! D61 D(20,15,16,17) 179.9456 -DE/DX = 0.0 ! ! D62 D(20,15,16,19) 0.002 -DE/DX = 0.0 ! ! D63 D(15,16,17,12) 0.0971 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -179.9569 -DE/DX = 0.0 ! ! D65 D(19,16,17,12) -179.9598 -DE/DX = 0.0 ! ! D66 D(19,16,17,18) -0.0138 -DE/DX = 0.0 ! ! D67 D(14,21,22,23) -61.2175 -DE/DX = 0.0 ! ! D68 D(14,21,22,24) 61.0284 -DE/DX = 0.0 ! ! D69 D(14,21,22,25) 179.9067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147918D+01 0.375969D+01 0.125410D+02 x -0.565807D+00 -0.143814D+01 -0.479711D+01 y 0.846619D+00 0.215189D+01 0.717794D+01 z 0.107287D+01 0.272697D+01 0.909621D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.224059D+03 0.332021D+02 0.369423D+02 aniso 0.220884D+03 0.327316D+02 0.364189D+02 xx 0.157504D+03 0.233397D+02 0.259689D+02 yx -0.455638D+02 -0.675185D+01 -0.751245D+01 yy 0.185271D+03 0.274543D+02 0.305470D+02 zx -0.630892D+02 -0.934885D+01 -0.104020D+02 zy 0.411270D+02 0.609439D+01 0.678092D+01 zz 0.329401D+03 0.488122D+02 0.543109D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.06259981 0.10399496 -1.30260441 6 1.47399621 -1.35994847 1.10708934 6 3.34567423 -3.22029758 1.26145614 6 3.69713762 -4.62101677 3.44564765 6 2.22292804 -4.16352021 5.59480284 6 0.32983494 -2.32286385 5.44810521 6 -0.02807089 -0.95426662 3.23421035 1 -1.52090837 0.44919247 3.15901622 1 -0.90336265 -2.00278910 7.05086591 7 2.66314384 -5.65144194 7.74815029 6 2.47939637 -4.67810384 9.94790313 6 2.80726152 -6.17846842 12.25112228 6 2.63211681 -5.00960191 14.61193379 6 2.94112701 -6.42621480 16.83869753 6 3.42397893 -8.99329362 16.71297640 6 3.60029436 -10.16875230 14.34814635 6 3.29580289 -8.78778297 12.15931227 1 3.42588861 -9.67177327 10.32106500 1 3.97723360 -12.17770621 14.25517411 1 3.66418614 -10.09401577 18.41782068 8 2.71663006 -5.02052637 19.00857401 6 3.00440796 -6.27125483 21.36951109 1 1.56831204 -7.73721450 21.61165399 1 4.88638589 -7.10719218 21.54086550 1 2.76083309 -4.82680511 22.81131843 8 2.15821542 -2.48487036 14.77986840 1 2.11249077 -2.04496866 16.55471371 1 2.09504362 -2.66634602 10.21887300 1 5.13350647 -6.07652238 3.53767452 1 4.53598385 -3.58945942 -0.36711624 1 -0.21499223 1.69499666 -1.00540384 1 2.84123923 0.84768303 -2.04388189 1 0.24000419 -1.09096754 -2.77669148 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147918D+01 0.375969D+01 0.125410D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.147918D+01 0.375969D+01 0.125410D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.224059D+03 0.332021D+02 0.369423D+02 aniso 0.220884D+03 0.327316D+02 0.364189D+02 xx 0.132340D+03 0.196108D+02 0.218200D+02 yx -0.295531D+02 -0.437931D+01 -0.487264D+01 yy 0.193696D+03 0.287028D+02 0.319362D+02 zx 0.819476D+01 0.121434D+01 0.135113D+01 zy -0.566027D+02 -0.838765D+01 -0.933252D+01 zz 0.346139D+03 0.512925D+02 0.570706D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H15N1O2\BESSELMAN\16 -Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C15H15O2N imine o-vanilin p-toluidine\\0,1\C,0.78527 10549,-0.278595067,-0.3163768357\C,0.3984395654,-0.1487159906,1.135189 4748\C,1.1487227031,-0.773808953,2.1367618068\C,0.7827570022,-0.689150 1066,3.4704944805\C,-0.3355095399,0.0589191051,3.8584149511\C,-1.09903 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ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 4 hours 59 minutes 45.7 seconds. Elapsed time: 0 days 5 hours 0 minutes 43.5 seconds. File lengths (MBytes): RWF= 937 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 16 02:38:20 2023.