Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417778/Gau-29338.inp" -scrdir="/scratch/webmo-13362/417778/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29339. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------------ C9H14N(+1) (S)-protonated ethylmethylphenylamine ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 14 B15 2 A14 3 D13 0 H 14 B16 2 A15 3 D14 0 H 2 B17 3 A16 4 D15 0 C 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 H 19 B20 1 A19 2 D18 0 H 19 B21 1 A20 2 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.52583 B2 1.40908 B3 1.35084 B4 1.34271 B5 1.33927 B6 1.33915 B7 1.35123 B8 1.10132 B9 1.10426 B10 1.10385 B11 1.10433 B12 1.10073 B13 1.52059 B14 1.1152 B15 1.11382 B16 1.11464 B17 1.11955 B18 1.5356 B19 1.11383 B20 1.11463 B21 1.11331 B22 1.11477 B23 1.1164 A1 114.91557 A2 123.39713 A3 122.81683 A4 120.27157 A5 118.66089 A6 115.13669 A7 120.84923 A8 120.22778 A9 120.65866 A10 119.5471 A11 121.64566 A12 116.39436 A13 111.61775 A14 111.49003 A15 110.55812 A16 103.47355 A17 110.22446 A18 112.19675 A19 110.33068 A20 112.26672 A21 112.11781 A22 109.84561 D1 136.88276 D2 -179.88131 D3 -0.28494 D4 -0.25006 D5 0.74644 D6 178.32903 D7 179.85128 D8 179.90769 D9 179.75269 D10 -179.67929 D11 4.48305 D12 -60.65377 D13 62.21316 D14 -178.18477 D15 -109.18829 D16 -61.09256 D17 59.80279 D18 178.94384 D19 -62.10919 D20 61.84052 D21 178.24902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5258 estimate D2E/DX2 ! ! R2 R(1,19) 1.5356 estimate D2E/DX2 ! ! R3 R(1,23) 1.1148 estimate D2E/DX2 ! ! R4 R(1,24) 1.1164 estimate D2E/DX2 ! ! R5 R(2,3) 1.4091 estimate D2E/DX2 ! ! R6 R(2,14) 1.5206 estimate D2E/DX2 ! ! R7 R(2,18) 1.1195 estimate D2E/DX2 ! ! R8 R(3,4) 1.3508 estimate D2E/DX2 ! ! R9 R(3,8) 1.3512 estimate D2E/DX2 ! ! R10 R(4,5) 1.3427 estimate D2E/DX2 ! ! R11 R(4,13) 1.1007 estimate D2E/DX2 ! ! R12 R(5,6) 1.3393 estimate D2E/DX2 ! ! R13 R(5,12) 1.1043 estimate D2E/DX2 ! ! R14 R(6,7) 1.3392 estimate D2E/DX2 ! ! R15 R(6,11) 1.1039 estimate D2E/DX2 ! ! R16 R(7,8) 1.3422 estimate D2E/DX2 ! ! R17 R(7,10) 1.1043 estimate D2E/DX2 ! ! R18 R(8,9) 1.1013 estimate D2E/DX2 ! ! R19 R(14,15) 1.1152 estimate D2E/DX2 ! ! R20 R(14,16) 1.1138 estimate D2E/DX2 ! ! R21 R(14,17) 1.1146 estimate D2E/DX2 ! ! R22 R(19,20) 1.1138 estimate D2E/DX2 ! ! R23 R(19,21) 1.1146 estimate D2E/DX2 ! ! R24 R(19,22) 1.1133 estimate D2E/DX2 ! ! A1 A(2,1,19) 110.2245 estimate D2E/DX2 ! ! A2 A(2,1,23) 112.1178 estimate D2E/DX2 ! ! A3 A(2,1,24) 109.8456 estimate D2E/DX2 ! ! A4 A(19,1,23) 110.0256 estimate D2E/DX2 ! ! A5 A(19,1,24) 109.4329 estimate D2E/DX2 ! ! A6 A(23,1,24) 105.055 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.9156 estimate D2E/DX2 ! ! A8 A(1,2,14) 111.1316 estimate D2E/DX2 ! ! A9 A(1,2,18) 105.0447 estimate D2E/DX2 ! ! A10 A(3,2,14) 116.3944 estimate D2E/DX2 ! ! A11 A(3,2,18) 103.4736 estimate D2E/DX2 ! ! A12 A(14,2,18) 104.2504 estimate D2E/DX2 ! ! A13 A(2,3,4) 123.3971 estimate D2E/DX2 ! ! A14 A(2,3,8) 121.4631 estimate D2E/DX2 ! ! A15 A(4,3,8) 115.1367 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.8168 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.6457 estimate D2E/DX2 ! ! A18 A(5,4,13) 115.5363 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.2716 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.1813 estimate D2E/DX2 ! ! A21 A(6,5,12) 119.5471 estimate D2E/DX2 ! ! A22 A(5,6,7) 118.6609 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.6794 estimate D2E/DX2 ! ! A24 A(7,6,11) 120.6587 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0794 estimate D2E/DX2 ! ! A26 A(6,7,10) 119.6917 estimate D2E/DX2 ! ! A27 A(8,7,10) 120.2278 estimate D2E/DX2 ! ! A28 A(3,8,7) 123.0298 estimate D2E/DX2 ! ! A29 A(3,8,9) 120.8492 estimate D2E/DX2 ! ! A30 A(7,8,9) 116.1147 estimate D2E/DX2 ! ! A31 A(2,14,15) 111.6177 estimate D2E/DX2 ! ! A32 A(2,14,16) 111.49 estimate D2E/DX2 ! ! A33 A(2,14,17) 110.5581 estimate D2E/DX2 ! ! A34 A(15,14,16) 109.541 estimate D2E/DX2 ! ! A35 A(15,14,17) 105.8417 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.5609 estimate D2E/DX2 ! ! A37 A(1,19,20) 112.1968 estimate D2E/DX2 ! ! A38 A(1,19,21) 110.3307 estimate D2E/DX2 ! ! A39 A(1,19,22) 112.2667 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.9494 estimate D2E/DX2 ! ! A41 A(20,19,22) 108.0467 estimate D2E/DX2 ! ! A42 A(21,19,22) 106.7594 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -61.0926 estimate D2E/DX2 ! ! D2 D(19,1,2,14) 73.7403 estimate D2E/DX2 ! ! D3 D(19,1,2,18) -174.1018 estimate D2E/DX2 ! ! D4 D(23,1,2,3) 61.8405 estimate D2E/DX2 ! ! D5 D(23,1,2,14) -163.3266 estimate D2E/DX2 ! ! D6 D(23,1,2,18) -51.1688 estimate D2E/DX2 ! ! D7 D(24,1,2,3) 178.249 estimate D2E/DX2 ! ! D8 D(24,1,2,14) -46.9181 estimate D2E/DX2 ! ! D9 D(24,1,2,18) 65.2398 estimate D2E/DX2 ! ! D10 D(2,1,19,20) 59.8028 estimate D2E/DX2 ! ! D11 D(2,1,19,21) 178.9438 estimate D2E/DX2 ! ! D12 D(2,1,19,22) -62.1092 estimate D2E/DX2 ! ! D13 D(23,1,19,20) -64.3464 estimate D2E/DX2 ! ! D14 D(23,1,19,21) 54.7946 estimate D2E/DX2 ! ! D15 D(23,1,19,22) 173.7416 estimate D2E/DX2 ! ! D16 D(24,1,19,20) -179.2916 estimate D2E/DX2 ! ! D17 D(24,1,19,21) -60.1505 estimate D2E/DX2 ! ! D18 D(24,1,19,22) 58.7964 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 136.8828 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -43.7835 estimate D2E/DX2 ! ! D21 D(14,2,3,4) 4.483 estimate D2E/DX2 ! ! D22 D(14,2,3,8) -176.1832 estimate D2E/DX2 ! ! D23 D(18,2,3,4) -109.1883 estimate D2E/DX2 ! ! D24 D(18,2,3,8) 70.1454 estimate D2E/DX2 ! ! D25 D(1,2,14,15) 165.2369 estimate D2E/DX2 ! ! D26 D(1,2,14,16) -71.8962 estimate D2E/DX2 ! ! D27 D(1,2,14,17) 47.7059 estimate D2E/DX2 ! ! D28 D(3,2,14,15) -60.6538 estimate D2E/DX2 ! ! D29 D(3,2,14,16) 62.2132 estimate D2E/DX2 ! ! D30 D(3,2,14,17) -178.1848 estimate D2E/DX2 ! ! D31 D(18,2,14,15) 52.5756 estimate D2E/DX2 ! ! D32 D(18,2,14,16) 175.4425 estimate D2E/DX2 ! ! D33 D(18,2,14,17) -64.9554 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -179.8813 estimate D2E/DX2 ! ! D35 D(2,3,4,13) -0.3071 estimate D2E/DX2 ! ! D36 D(8,3,4,5) 0.7464 estimate D2E/DX2 ! ! D37 D(8,3,4,13) -179.6793 estimate D2E/DX2 ! ! D38 D(2,3,8,7) 179.891 estimate D2E/DX2 ! ! D39 D(2,3,8,9) -1.0565 estimate D2E/DX2 ! ! D40 D(4,3,8,7) -0.7234 estimate D2E/DX2 ! ! D41 D(4,3,8,9) 178.329 estimate D2E/DX2 ! ! D42 D(3,4,5,6) -0.2849 estimate D2E/DX2 ! ! D43 D(3,4,5,12) 179.7123 estimate D2E/DX2 ! ! D44 D(13,4,5,6) -179.8833 estimate D2E/DX2 ! ! D45 D(13,4,5,12) 0.114 estimate D2E/DX2 ! ! D46 D(4,5,6,7) -0.2501 estimate D2E/DX2 ! ! D47 D(4,5,6,11) -179.8843 estimate D2E/DX2 ! ! D48 D(12,5,6,7) 179.7527 estimate D2E/DX2 ! ! D49 D(12,5,6,11) 0.1185 estimate D2E/DX2 ! ! D50 D(5,6,7,8) 0.2734 estimate D2E/DX2 ! ! D51 D(5,6,7,10) -179.3437 estimate D2E/DX2 ! ! D52 D(11,6,7,8) 179.9077 estimate D2E/DX2 ! ! D53 D(11,6,7,10) 0.2907 estimate D2E/DX2 ! ! D54 D(6,7,8,3) 0.2363 estimate D2E/DX2 ! ! D55 D(6,7,8,9) -178.8577 estimate D2E/DX2 ! ! D56 D(10,7,8,3) 179.8513 estimate D2E/DX2 ! ! D57 D(10,7,8,9) 0.7573 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= 133 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.525827 3 6 0 1.277941 0.000000 2.119449 4 6 0 1.605480 0.770833 3.179311 5 6 0 2.828012 0.763246 3.734489 6 6 0 3.786480 -0.034338 3.245786 7 6 0 3.496720 -0.821348 2.201763 8 6 0 2.268125 -0.797501 1.661907 9 1 0 2.095648 -1.484816 0.818839 10 1 0 4.271021 -1.493664 1.792069 11 1 0 4.793291 -0.047363 3.698168 12 1 0 3.049796 1.415265 4.597751 13 1 0 0.878837 1.456582 3.641195 14 6 0 -0.999985 1.005837 2.074017 15 1 0 -1.202709 0.835032 3.157250 16 1 0 -0.651591 2.052601 1.920728 17 1 0 -1.983369 0.900018 1.560042 18 1 0 -0.422609 -0.995156 1.816430 19 6 0 0.696535 1.261384 -0.530854 20 1 0 1.754364 1.333140 -0.189588 21 1 0 0.714428 1.253933 -1.645312 22 1 0 0.171273 2.193946 -0.224446 23 1 0 0.487375 -0.910496 -0.419723 24 1 0 -1.049610 -0.032086 -0.379004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.525827 0.000000 3 C 2.474914 1.409085 0.000000 4 C 3.644142 2.430177 1.350842 0.000000 5 C 4.746220 3.668567 2.365083 1.342708 0.000000 6 C 4.987358 4.158951 2.750015 2.325829 1.339266 7 C 4.213006 3.654935 2.367355 2.658464 2.303771 8 C 2.922727 2.408094 1.351228 2.280633 2.654242 9 H 2.695721 2.663879 2.136565 3.301522 3.753819 10 H 4.866638 4.532498 3.361063 3.762645 3.308914 11 H 6.054281 5.262789 3.853866 3.331786 2.126200 12 H 5.695923 4.554223 3.359230 2.124456 1.104327 13 H 4.018991 2.714548 2.143974 1.100726 2.070918 14 C 2.512613 1.520588 2.490525 2.839956 4.179662 15 H 3.480232 2.192106 2.815659 2.809009 4.072477 16 H 2.885643 2.189449 2.824138 2.884672 4.130352 17 H 2.679089 2.178292 3.429156 3.939360 5.281697 18 H 2.113848 1.119546 1.993496 3.014848 4.163828 19 C 1.535596 2.511212 2.992194 3.851252 4.794214 20 H 2.211561 2.792437 2.708486 3.418748 4.108027 21 H 2.188563 3.484089 4.007907 4.929944 5.800886 22 H 2.212037 2.811794 3.395873 3.958252 4.977784 23 H 1.114767 2.202658 2.810942 4.126751 5.053462 24 H 1.116402 2.175107 3.414789 4.511738 5.708706 6 7 8 9 10 6 C 0.000000 7 C 1.339153 0.000000 8 C 2.323035 1.342184 0.000000 9 H 3.294370 2.077420 1.101324 0.000000 10 H 2.116059 1.104264 2.124425 2.383171 0.000000 11 H 1.103850 2.125882 3.329493 4.199296 2.449033 12 H 2.114678 3.308011 3.758527 4.858091 4.221980 13 H 3.291440 3.756893 3.305842 4.254191 4.861084 14 C 5.036393 4.855438 3.755316 4.166745 5.840420 15 H 5.065141 5.073577 4.116783 4.661440 6.103136 16 H 5.080115 5.054409 4.088375 4.612461 6.068333 17 H 6.083249 5.779817 4.578990 4.782802 6.700817 18 H 4.547820 3.942059 2.702405 2.752557 4.720092 19 C 5.048729 4.432381 3.393685 3.364639 5.075748 20 H 4.219157 3.660079 2.869079 3.012354 4.272160 21 H 5.917769 5.181498 4.190472 3.934533 5.658113 22 H 5.484294 5.102654 4.111431 4.280765 5.871349 23 H 5.008763 3.992029 2.741719 2.109602 4.421322 24 H 6.043746 5.287003 3.969702 3.665773 5.929492 11 12 13 14 15 11 H 0.000000 12 H 2.447101 0.000000 13 H 4.193810 2.372713 0.000000 14 C 6.108120 4.789320 2.487808 0.000000 15 H 6.084672 4.527197 2.225615 1.115198 0.000000 16 H 6.100482 4.612257 2.378541 1.113818 1.820767 17 H 7.168838 5.901348 3.582344 1.114636 1.778968 18 H 5.625376 5.059987 3.321829 2.098496 2.399155 19 C 6.031654 5.644830 4.180589 3.119108 4.170253 20 H 5.124013 4.960192 3.931499 3.580150 4.493743 21 H 6.847136 6.667519 5.292944 4.102947 5.188015 22 H 6.463235 5.669728 3.998441 2.840137 3.894912 23 H 6.020211 6.095097 4.716710 3.478981 4.324117 24 H 7.124819 6.608180 4.700749 2.664030 3.644232 16 17 18 19 20 16 H 0.000000 17 H 1.797825 0.000000 18 H 3.058126 2.468480 0.000000 19 C 2.907528 3.418233 3.442992 0.000000 20 H 3.280195 4.149633 3.766203 1.113829 0.000000 21 H 3.901348 4.204481 4.281929 1.114627 1.790774 22 H 2.301923 3.082390 3.832524 1.113310 1.802326 23 H 3.943970 3.647192 2.415703 2.184756 2.586914 24 H 3.129393 2.345341 2.478016 2.178335 3.124418 21 22 23 24 21 H 0.000000 22 H 1.788156 0.000000 23 H 2.497674 3.126597 0.000000 24 H 2.523730 2.543553 1.770757 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.109183 -0.864563 -0.279360 2 7 0 1.230452 0.330066 -0.638302 3 6 0 -0.136702 0.173751 -0.335026 4 6 0 -0.888821 1.143718 0.229116 5 6 0 -2.190572 0.981287 0.515342 6 6 0 -2.803342 -0.176890 0.238268 7 6 0 -2.093195 -1.159099 -0.331195 8 6 0 -0.792851 -0.975410 -0.608364 9 1 0 -0.276875 -1.818567 -1.093924 10 1 0 -2.584041 -2.117264 -0.576941 11 1 0 -3.873674 -0.317075 0.468972 12 1 0 -2.763278 1.802584 0.981192 13 1 0 -0.464158 2.124799 0.491298 14 6 0 1.874974 1.635867 -0.200509 15 1 0 1.386957 2.516167 -0.680693 16 1 0 1.848114 1.753030 0.906804 17 1 0 2.943321 1.670291 -0.516519 18 1 0 1.245879 0.376522 -1.756778 19 6 0 2.054154 -1.128863 1.232319 20 1 0 1.020196 -1.347917 1.583830 21 1 0 2.680451 -2.013005 1.493926 22 1 0 2.445547 -0.271535 1.824989 23 1 0 1.816912 -1.783628 -0.838467 24 1 0 3.164510 -0.663646 -0.583122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4647704 0.9801656 0.8242702 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 540.1982612216 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 2.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.865299296 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0088 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64709 -10.41578 -10.41528 -10.38668 -10.34261 Alpha occ. eigenvalues -- -10.33901 -10.33891 -10.32463 -10.32347 -10.32034 Alpha occ. eigenvalues -- -1.19206 -1.03110 -0.94020 -0.92769 -0.90532 Alpha occ. eigenvalues -- -0.87386 -0.80798 -0.76325 -0.75720 -0.72720 Alpha occ. eigenvalues -- -0.70894 -0.66744 -0.63785 -0.61486 -0.60135 Alpha occ. eigenvalues -- -0.59302 -0.58262 -0.57178 -0.56033 -0.54782 Alpha occ. eigenvalues -- -0.53424 -0.52763 -0.51341 -0.50255 -0.48299 Alpha occ. eigenvalues -- -0.41261 -0.40689 Alpha virt. eigenvalues -- -0.16601 -0.13900 -0.13061 -0.08305 -0.06691 Alpha virt. eigenvalues -- -0.05520 -0.04788 -0.03205 -0.02824 -0.01413 Alpha virt. eigenvalues -- 0.00629 0.01232 0.01623 0.02579 0.03473 Alpha virt. eigenvalues -- 0.04970 0.05300 0.06567 0.07900 0.09137 Alpha virt. eigenvalues -- 0.10686 0.17971 0.18708 0.21235 0.22113 Alpha virt. eigenvalues -- 0.28833 0.31471 0.33549 0.35136 0.36361 Alpha virt. eigenvalues -- 0.38600 0.40730 0.41028 0.43611 0.44377 Alpha virt. eigenvalues -- 0.45627 0.46648 0.47288 0.47855 0.48874 Alpha virt. eigenvalues -- 0.49109 0.49248 0.51358 0.52289 0.55331 Alpha virt. eigenvalues -- 0.56550 0.60008 0.61852 0.62400 0.65005 Alpha virt. eigenvalues -- 0.65960 0.67570 0.68174 0.69515 0.70772 Alpha virt. eigenvalues -- 0.71657 0.73649 0.74184 0.75589 0.77537 Alpha virt. eigenvalues -- 0.78737 0.79736 0.80283 0.82123 0.85029 Alpha virt. eigenvalues -- 0.87042 0.87998 0.89115 0.91979 0.96522 Alpha virt. eigenvalues -- 0.99868 1.04903 1.05080 1.05838 1.09759 Alpha virt. eigenvalues -- 1.12156 1.15800 1.19250 1.27220 1.30323 Alpha virt. eigenvalues -- 1.32570 1.34412 1.36704 1.37892 1.40359 Alpha virt. eigenvalues -- 1.44714 1.50923 1.56403 1.58465 1.60589 Alpha virt. eigenvalues -- 1.63615 1.68794 1.72282 1.73779 1.75579 Alpha virt. eigenvalues -- 1.76709 1.78087 1.82456 1.85490 1.86765 Alpha virt. eigenvalues -- 1.87328 1.92998 1.96854 1.99686 2.02314 Alpha virt. eigenvalues -- 2.04949 2.05619 2.07599 2.09866 2.12012 Alpha virt. eigenvalues -- 2.12778 2.15432 2.17446 2.19394 2.20864 Alpha virt. eigenvalues -- 2.22728 2.29095 2.35130 2.38994 2.40474 Alpha virt. eigenvalues -- 2.46833 2.47811 2.52659 2.61602 2.65089 Alpha virt. eigenvalues -- 2.68070 2.71077 2.74950 2.79087 3.02671 Alpha virt. eigenvalues -- 3.40930 3.87259 3.97840 3.99083 4.02589 Alpha virt. eigenvalues -- 4.04871 4.12862 4.20080 4.22993 4.29081 Alpha virt. eigenvalues -- 4.60156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086352 0.208251 -0.044985 0.000994 -0.000035 -0.000000 2 N 0.208251 7.072716 0.121580 -0.067682 0.006678 0.000189 3 C -0.044985 0.121580 4.738443 0.580752 -0.017125 -0.046284 4 C 0.000994 -0.067682 0.580752 4.919974 0.555189 -0.035092 5 C -0.000035 0.006678 -0.017125 0.555189 4.798734 0.574443 6 C -0.000000 0.000189 -0.046284 -0.035092 0.574443 4.785703 7 C 0.000683 0.005366 -0.021302 -0.058528 -0.026225 0.572453 8 C 0.000565 -0.077830 0.542187 -0.050027 -0.058038 -0.038497 9 H 0.001131 -0.008434 -0.062570 0.005798 0.000724 0.005814 10 H 0.000003 -0.000132 0.003892 0.001247 0.004918 -0.037017 11 H -0.000000 0.000009 0.001441 0.005121 -0.038246 0.359187 12 H 0.000002 -0.000123 0.004063 -0.034717 0.359112 -0.037332 13 H -0.000071 -0.012551 -0.052615 0.354736 -0.033212 0.005849 14 C -0.037880 0.227983 -0.042668 -0.001709 0.000056 -0.000002 15 H 0.003421 -0.021756 -0.003382 0.001184 0.000172 -0.000005 16 H -0.004036 -0.027151 -0.000384 -0.000073 -0.000084 -0.000005 17 H -0.002007 -0.025406 0.003361 0.000561 -0.000006 0.000000 18 H -0.033167 0.298239 -0.033551 -0.000832 -0.000137 0.000068 19 C 0.350100 -0.053143 0.002359 0.001383 0.000012 0.000024 20 H -0.032413 -0.006621 0.008905 0.000265 -0.000155 0.000058 21 H -0.024293 0.003204 -0.000009 0.000002 0.000000 -0.000000 22 H -0.035181 -0.002127 -0.001603 -0.000202 0.000002 -0.000003 23 H 0.377314 -0.023157 -0.011014 -0.000298 0.000010 -0.000005 24 H 0.372228 -0.029046 0.005239 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000683 0.000565 0.001131 0.000003 -0.000000 0.000002 2 N 0.005366 -0.077830 -0.008434 -0.000132 0.000009 -0.000123 3 C -0.021302 0.542187 -0.062570 0.003892 0.001441 0.004063 4 C -0.058528 -0.050027 0.005798 0.001247 0.005121 -0.034717 5 C -0.026225 -0.058038 0.000724 0.004918 -0.038246 0.359112 6 C 0.572453 -0.038497 0.005814 -0.037017 0.359187 -0.037332 7 C 4.783245 0.565361 -0.024766 0.358239 -0.038739 0.004991 8 C 0.565361 4.958940 0.352397 -0.034284 0.005323 0.001187 9 H -0.024766 0.352397 0.576900 -0.007436 -0.000216 0.000020 10 H 0.358239 -0.034284 -0.007436 0.534329 -0.005630 -0.000219 11 H -0.038739 0.005323 -0.000216 -0.005630 0.535465 -0.005683 12 H 0.004991 0.001187 0.000020 -0.000219 -0.005683 0.534927 13 H 0.000663 0.005813 -0.000208 0.000020 -0.000214 -0.007620 14 C -0.000004 0.004214 -0.000064 0.000002 -0.000000 -0.000006 15 H -0.000006 -0.000170 0.000000 -0.000000 0.000000 0.000000 16 H -0.000007 0.000088 0.000001 0.000000 0.000000 0.000001 17 H 0.000001 -0.000122 -0.000002 -0.000000 -0.000000 -0.000000 18 H -0.000085 -0.003830 0.001510 -0.000005 -0.000000 0.000004 19 C -0.000607 -0.006711 -0.000102 -0.000006 0.000000 -0.000001 20 H -0.000365 0.002233 0.000183 -0.000000 -0.000000 -0.000002 21 H 0.000003 0.000118 0.000011 -0.000000 -0.000000 0.000000 22 H 0.000025 0.000251 -0.000010 0.000000 -0.000000 0.000000 23 H 0.000570 0.005240 0.003217 -0.000002 -0.000000 0.000000 24 H -0.000012 0.000027 0.000009 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000071 -0.037880 0.003421 -0.004036 -0.002007 -0.033167 2 N -0.012551 0.227983 -0.021756 -0.027151 -0.025406 0.298239 3 C -0.052615 -0.042668 -0.003382 -0.000384 0.003361 -0.033551 4 C 0.354736 -0.001709 0.001184 -0.000073 0.000561 -0.000832 5 C -0.033212 0.000056 0.000172 -0.000084 -0.000006 -0.000137 6 C 0.005849 -0.000002 -0.000005 -0.000005 0.000000 0.000068 7 C 0.000663 -0.000004 -0.000006 -0.000007 0.000001 -0.000085 8 C 0.005813 0.004214 -0.000170 0.000088 -0.000122 -0.003830 9 H -0.000208 -0.000064 0.000000 0.000001 -0.000002 0.001510 10 H 0.000020 0.000002 -0.000000 0.000000 -0.000000 -0.000005 11 H -0.000214 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.007620 -0.000006 0.000000 0.000001 -0.000000 0.000004 13 H 0.573006 0.007099 -0.000708 -0.000484 0.000263 -0.000090 14 C 0.007099 5.115551 0.372901 0.376112 0.369558 -0.026715 15 H -0.000708 0.372901 0.466015 -0.021947 -0.025690 -0.003718 16 H -0.000484 0.376112 -0.021947 0.451768 -0.022366 0.003361 17 H 0.000263 0.369558 -0.025690 -0.022366 0.473693 -0.001757 18 H -0.000090 -0.026715 -0.003718 0.003361 -0.001757 0.391990 19 C -0.000062 -0.002697 0.000063 0.003469 -0.000578 0.004350 20 H 0.000025 -0.000312 -0.000013 0.000163 0.000031 0.000014 21 H 0.000000 -0.000030 -0.000001 -0.000043 -0.000021 -0.000076 22 H -0.000051 0.002850 0.000030 0.001986 0.000061 -0.000037 23 H -0.000006 0.003451 -0.000096 -0.000033 0.000069 -0.003029 24 H 0.000002 -0.004933 0.000014 -0.000050 0.003930 -0.000746 19 20 21 22 23 24 1 C 0.350100 -0.032413 -0.024293 -0.035181 0.377314 0.372228 2 N -0.053143 -0.006621 0.003204 -0.002127 -0.023157 -0.029046 3 C 0.002359 0.008905 -0.000009 -0.001603 -0.011014 0.005239 4 C 0.001383 0.000265 0.000002 -0.000202 -0.000298 -0.000062 5 C 0.000012 -0.000155 0.000000 0.000002 0.000010 0.000000 6 C 0.000024 0.000058 -0.000000 -0.000003 -0.000005 0.000000 7 C -0.000607 -0.000365 0.000003 0.000025 0.000570 -0.000012 8 C -0.006711 0.002233 0.000118 0.000251 0.005240 0.000027 9 H -0.000102 0.000183 0.000011 -0.000010 0.003217 0.000009 10 H -0.000006 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000001 -0.000002 0.000000 0.000000 0.000000 -0.000000 13 H -0.000062 0.000025 0.000000 -0.000051 -0.000006 0.000002 14 C -0.002697 -0.000312 -0.000030 0.002850 0.003451 -0.004933 15 H 0.000063 -0.000013 -0.000001 0.000030 -0.000096 0.000014 16 H 0.003469 0.000163 -0.000043 0.001986 -0.000033 -0.000050 17 H -0.000578 0.000031 -0.000021 0.000061 0.000069 0.003930 18 H 0.004350 0.000014 -0.000076 -0.000037 -0.003029 -0.000746 19 C 5.113259 0.376047 0.375275 0.377115 -0.031297 -0.032343 20 H 0.376047 0.500046 -0.021530 -0.026828 -0.003449 0.003661 21 H 0.375275 -0.021530 0.480490 -0.021717 -0.002035 -0.001349 22 H 0.377115 -0.026828 -0.021717 0.523026 0.003622 -0.003956 23 H -0.031297 -0.003449 -0.002035 0.003622 0.490361 -0.031163 24 H -0.032343 0.003661 -0.001349 -0.003956 -0.031163 0.506186 Mulliken charges: 1 1 C -0.186976 2 N -0.589057 3 C 0.325270 4 C -0.177985 5 C -0.126787 6 C -0.109548 7 C -0.120954 8 C -0.174434 9 H 0.156095 10 H 0.182082 11 H 0.182181 12 H 0.181395 13 H 0.160417 14 C -0.362757 15 H 0.233691 16 H 0.239713 17 H 0.226426 18 H 0.408240 19 C -0.475910 20 H 0.200057 21 H 0.212000 22 H 0.182747 23 H 0.221731 24 H 0.212363 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247118 2 N -0.180817 3 C 0.325270 4 C -0.017568 5 C 0.054608 6 C 0.072633 7 C 0.061127 8 C -0.018339 14 C 0.337073 19 C 0.118894 Electronic spatial extent (au): = 1517.1572 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0619 Y= 0.9805 Z= -1.7017 Tot= 4.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1911 YY= -46.6705 ZZ= -54.3660 XY= 2.2137 XZ= -4.1050 YZ= 1.0805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8848 YY= -1.5946 ZZ= -9.2901 XY= 2.2137 XZ= -4.1050 YZ= 1.0805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8199 YYY= 6.3704 ZZZ= -7.3124 XYY= 9.2685 XXY= -1.1399 XXZ= 2.9105 XZZ= 13.4805 YZZ= 1.1678 YYZ= -1.4207 XYZ= -7.4202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.2955 YYYY= -435.6681 ZZZZ= -202.5018 XXXY= 13.7399 XXXZ= -33.9880 YYYX= 11.0380 YYYZ= 6.1557 ZZZX= -8.4075 ZZZY= -4.2075 XXYY= -243.2060 XXZZ= -240.9807 YYZZ= -107.9523 XXYZ= 4.3233 YYXZ= -1.2437 ZZXY= -1.4976 N-N= 5.401982612216D+02 E-N=-2.006617476603D+03 KE= 4.023320404598D+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 -0.001129916 0.007935089 -0.032211263 2 7 -0.076511218 -0.059721305 -0.000271320 3 6 0.025017264 0.009909874 0.010761285 4 6 -0.059916130 0.050443143 0.028558833 5 6 0.016304706 0.037739372 0.052476428 6 6 0.065282023 0.000700827 0.030671260 7 6 0.045797663 -0.041285762 -0.025115970 8 6 -0.018040410 -0.050632720 -0.062634584 9 1 -0.000651878 0.005805697 0.005626247 10 1 -0.010038273 0.006245185 0.002381841 11 1 -0.010133665 0.000327628 -0.004696427 12 1 -0.005099904 -0.006046266 -0.009195383 13 1 0.003909360 -0.006277073 -0.006173072 14 6 -0.018599619 0.014942579 0.007483244 15 1 0.009492238 -0.000572485 -0.014834203 16 1 0.000297515 -0.016904436 0.001762498 17 1 0.016542126 -0.003932617 0.001313010 18 1 0.013657734 0.046252081 -0.016327337 19 6 0.006624370 0.010118035 -0.004612143 20 1 -0.012414603 -0.001813233 -0.003798994 21 1 -0.002076159 -0.002578014 0.013108618 22 1 0.005066895 -0.010393599 -0.003694301 23 1 -0.003909839 0.009791900 0.015503744 24 1 0.010529719 -0.000053900 0.013917991 ------------------------------------------------------------------- Cartesian Forces: Max 0.076511218 RMS 0.025059298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065363848 RMS 0.015737463 Search for a local minimum. Step number 1 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00295 0.01572 0.02243 Eigenvalues --- 0.02753 0.02786 0.02795 0.02835 0.02867 Eigenvalues --- 0.02873 0.02882 0.02893 0.03051 0.03588 Eigenvalues --- 0.04764 0.05177 0.05220 0.05250 0.05506 Eigenvalues --- 0.05524 0.06094 0.07962 0.11937 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18218 0.20141 0.21786 0.22000 0.22000 Eigenvalues --- 0.23453 0.24998 0.28913 0.29812 0.30310 Eigenvalues --- 0.31610 0.31931 0.32056 0.32101 0.32114 Eigenvalues --- 0.32115 0.32198 0.32199 0.32252 0.33208 Eigenvalues --- 0.33215 0.33260 0.33536 0.33602 0.44148 Eigenvalues --- 0.49511 0.49972 0.55248 0.56292 0.56660 Eigenvalues --- 0.57252 RFO step: Lambda=-6.04615504D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04828319 RMS(Int)= 0.00061983 Iteration 2 RMS(Cart)= 0.00080636 RMS(Int)= 0.00025263 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00025263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88339 0.00179 0.00000 0.00416 0.00416 2.88756 R2 2.90186 -0.00545 0.00000 -0.01302 -0.01302 2.88883 R3 2.10660 -0.01554 0.00000 -0.03404 -0.03404 2.07256 R4 2.10969 -0.01462 0.00000 -0.03217 -0.03217 2.07753 R5 2.66278 0.05710 0.00000 0.09503 0.09503 2.75781 R6 2.87350 -0.01090 0.00000 -0.02506 -0.02506 2.84844 R7 2.11564 -0.05051 0.00000 -0.11205 -0.11205 2.00359 R8 2.55272 0.05303 0.00000 0.07220 0.07224 2.62496 R9 2.55345 0.05487 0.00000 0.07481 0.07486 2.62831 R10 2.53735 0.05726 0.00000 0.07636 0.07635 2.61370 R11 2.08007 -0.00908 0.00000 -0.01913 -0.01913 2.06094 R12 2.53085 0.06290 0.00000 0.08342 0.08338 2.61422 R13 2.08688 -0.01178 0.00000 -0.02507 -0.02507 2.06180 R14 2.53063 0.06536 0.00000 0.08662 0.08658 2.61721 R15 2.08597 -0.01117 0.00000 -0.02374 -0.02374 2.06223 R16 2.53636 0.05482 0.00000 0.07296 0.07296 2.60932 R17 2.08676 -0.01172 0.00000 -0.02495 -0.02495 2.06181 R18 2.08120 -0.00783 0.00000 -0.01652 -0.01652 2.06468 R19 2.10742 -0.01605 0.00000 -0.03518 -0.03518 2.07223 R20 2.10481 -0.01604 0.00000 -0.03503 -0.03503 2.06978 R21 2.10636 -0.01483 0.00000 -0.03246 -0.03246 2.07390 R22 2.10483 -0.01307 0.00000 -0.02855 -0.02855 2.07628 R23 2.10634 -0.01312 0.00000 -0.02873 -0.02873 2.07761 R24 2.10385 -0.01211 0.00000 -0.02642 -0.02642 2.07743 A1 1.92378 0.01436 0.00000 0.04187 0.04225 1.96603 A2 1.95683 -0.01058 0.00000 -0.04882 -0.04944 1.90738 A3 1.91717 -0.00937 0.00000 -0.04258 -0.04331 1.87386 A4 1.92031 -0.00018 0.00000 0.01307 0.01368 1.93399 A5 1.90997 -0.00011 0.00000 0.01439 0.01493 1.92490 A6 1.83356 0.00534 0.00000 0.02136 0.01977 1.85333 A7 2.00565 0.00160 0.00000 0.00442 0.00431 2.00996 A8 1.93961 -0.00175 0.00000 -0.01058 -0.01062 1.92899 A9 1.83338 -0.00045 0.00000 -0.00161 -0.00176 1.83161 A10 2.03146 -0.00122 0.00000 -0.00634 -0.00633 2.02513 A11 1.80595 0.00298 0.00000 0.02434 0.02433 1.83028 A12 1.81951 -0.00090 0.00000 -0.00770 -0.00770 1.81181 A13 2.15369 -0.00907 0.00000 -0.02369 -0.02374 2.12995 A14 2.11993 -0.01026 0.00000 -0.02688 -0.02694 2.09299 A15 2.00951 0.01932 0.00000 0.05050 0.05058 2.06010 A16 2.14356 -0.01055 0.00000 -0.03172 -0.03168 2.11188 A17 2.12312 0.00196 0.00000 0.00331 0.00329 2.12640 A18 2.01649 0.00859 0.00000 0.02842 0.02840 2.04489 A19 2.09913 -0.00030 0.00000 0.00129 0.00124 2.10038 A20 2.09756 -0.00286 0.00000 -0.01203 -0.01200 2.08556 A21 2.08649 0.00315 0.00000 0.01073 0.01076 2.09725 A22 2.07102 0.00230 0.00000 0.01025 0.01016 2.08118 A23 2.10625 -0.00119 0.00000 -0.00528 -0.00524 2.10102 A24 2.10589 -0.00111 0.00000 -0.00496 -0.00492 2.10097 A25 2.09578 0.00005 0.00000 0.00226 0.00222 2.09800 A26 2.08901 0.00292 0.00000 0.01003 0.01005 2.09906 A27 2.09837 -0.00297 0.00000 -0.01229 -0.01227 2.08610 A28 2.14728 -0.01082 0.00000 -0.03256 -0.03251 2.11477 A29 2.10922 0.00323 0.00000 0.00803 0.00800 2.11722 A30 2.02658 0.00758 0.00000 0.02451 0.02448 2.05106 A31 1.94810 -0.00647 0.00000 -0.02495 -0.02528 1.92282 A32 1.94587 -0.00447 0.00000 -0.01848 -0.01881 1.92706 A33 1.92960 -0.00903 0.00000 -0.03228 -0.03257 1.89704 A34 1.91185 0.00486 0.00000 0.01496 0.01461 1.92646 A35 1.84729 0.00899 0.00000 0.03706 0.03677 1.88405 A36 1.87729 0.00734 0.00000 0.02857 0.02828 1.90557 A37 1.95820 -0.00032 0.00000 -0.00033 -0.00035 1.95785 A38 1.92563 -0.00471 0.00000 -0.01932 -0.01935 1.90628 A39 1.95942 0.00050 0.00000 0.00251 0.00249 1.96192 A40 1.86662 0.00227 0.00000 0.00747 0.00743 1.87405 A41 1.88577 0.00086 0.00000 0.00586 0.00585 1.89163 A42 1.86330 0.00167 0.00000 0.00469 0.00466 1.86797 D1 -1.06627 0.00182 0.00000 0.01270 0.01271 -1.05355 D2 1.28701 -0.00022 0.00000 -0.00330 -0.00331 1.28370 D3 -3.03865 -0.00228 0.00000 -0.01783 -0.01781 -3.05646 D4 1.07932 0.00454 0.00000 0.02551 0.02484 1.10416 D5 -2.85059 0.00251 0.00000 0.00951 0.00882 -2.84177 D6 -0.89306 0.00044 0.00000 -0.00502 -0.00568 -0.89874 D7 3.11103 -0.00119 0.00000 -0.00453 -0.00387 3.10717 D8 -0.81888 -0.00323 0.00000 -0.02053 -0.01989 -0.83876 D9 1.13865 -0.00529 0.00000 -0.03506 -0.03438 1.10426 D10 1.04376 0.00025 0.00000 0.00211 0.00210 1.04585 D11 3.12316 -0.00027 0.00000 -0.00170 -0.00170 3.12146 D12 -1.08401 -0.00100 0.00000 -0.00716 -0.00716 -1.09117 D13 -1.12306 0.00389 0.00000 0.02615 0.02603 -1.09703 D14 0.95635 0.00338 0.00000 0.02234 0.02223 0.97858 D15 3.03236 0.00264 0.00000 0.01688 0.01677 3.04914 D16 -3.12923 -0.00236 0.00000 -0.01498 -0.01487 3.13908 D17 -1.04982 -0.00287 0.00000 -0.01879 -0.01867 -1.06849 D18 1.02619 -0.00361 0.00000 -0.02425 -0.02413 1.00206 D19 2.38905 -0.00266 0.00000 -0.02453 -0.02470 2.36436 D20 -0.76417 -0.00334 0.00000 -0.03196 -0.03193 -0.79609 D21 0.07824 -0.00037 0.00000 -0.00608 -0.00618 0.07206 D22 -3.07498 -0.00105 0.00000 -0.01351 -0.01341 -3.08839 D23 -1.90570 -0.00062 0.00000 -0.00943 -0.00946 -1.91516 D24 1.22427 -0.00130 0.00000 -0.01686 -0.01669 1.20758 D25 2.88393 0.00061 0.00000 0.00707 0.00704 2.89097 D26 -1.25482 -0.00103 0.00000 -0.00504 -0.00504 -1.25986 D27 0.83263 -0.00073 0.00000 -0.00268 -0.00270 0.82992 D28 -1.05861 -0.00008 0.00000 -0.00398 -0.00396 -1.06257 D29 1.08582 -0.00172 0.00000 -0.01608 -0.01604 1.06979 D30 -3.10991 -0.00142 0.00000 -0.01373 -0.01370 -3.12361 D31 0.91762 0.00236 0.00000 0.01759 0.01756 0.93518 D32 3.06205 0.00072 0.00000 0.00548 0.00549 3.06754 D33 -1.13369 0.00103 0.00000 0.00784 0.00782 -1.12587 D34 -3.13952 -0.00094 0.00000 -0.00892 -0.00899 3.13467 D35 -0.00536 -0.00077 0.00000 -0.00745 -0.00754 -0.01290 D36 0.01303 -0.00013 0.00000 -0.00149 -0.00143 0.01160 D37 -3.13600 0.00004 0.00000 -0.00001 0.00002 -3.13598 D38 3.13969 0.00094 0.00000 0.00889 0.00896 -3.13454 D39 -0.01844 0.00074 0.00000 0.00715 0.00723 -0.01121 D40 -0.01263 0.00015 0.00000 0.00162 0.00157 -0.01106 D41 3.11243 -0.00005 0.00000 -0.00012 -0.00015 3.11228 D42 -0.00497 0.00018 0.00000 0.00126 0.00121 -0.00376 D43 3.13657 0.00014 0.00000 0.00108 0.00105 3.13763 D44 -3.13956 0.00003 0.00000 -0.00005 -0.00009 -3.13965 D45 0.00199 0.00000 0.00000 -0.00023 -0.00025 0.00174 D46 -0.00436 -0.00003 0.00000 -0.00052 -0.00055 -0.00491 D47 -3.13957 -0.00013 0.00000 -0.00122 -0.00122 -3.14079 D48 3.13728 0.00001 0.00000 -0.00035 -0.00039 3.13689 D49 0.00207 -0.00010 0.00000 -0.00105 -0.00106 0.00101 D50 0.00477 0.00005 0.00000 0.00066 0.00069 0.00546 D51 -3.13014 -0.00007 0.00000 -0.00037 -0.00033 -3.13047 D52 3.13998 0.00015 0.00000 0.00136 0.00135 3.14133 D53 0.00507 0.00004 0.00000 0.00033 0.00033 0.00541 D54 0.00412 -0.00021 0.00000 -0.00152 -0.00147 0.00265 D55 -3.12166 0.00000 0.00000 0.00027 0.00031 -3.12135 D56 3.13900 -0.00007 0.00000 -0.00040 -0.00037 3.13862 D57 0.01322 0.00015 0.00000 0.00139 0.00141 0.01462 Item Value Threshold Converged? Maximum Force 0.065364 0.000450 NO RMS Force 0.015737 0.000300 NO Maximum Displacement 0.142312 0.001800 NO RMS Displacement 0.048159 0.001200 NO Predicted change in Energy=-3.238929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023676 0.034880 -0.015410 2 7 0 -0.022569 0.000712 1.512237 3 6 0 1.298685 0.001767 2.131959 4 6 0 1.600150 0.806829 3.223062 5 6 0 2.857515 0.784772 3.798865 6 6 0 3.841387 -0.048331 3.297175 7 6 0 3.550942 -0.863746 2.216028 8 6 0 2.294440 -0.837809 1.644086 9 1 0 2.107362 -1.513070 0.805779 10 1 0 4.311194 -1.534848 1.813464 11 1 0 4.833435 -0.066763 3.751494 12 1 0 3.068634 1.430166 4.652858 13 1 0 0.864796 1.484171 3.658805 14 6 0 -1.012717 0.994426 2.063762 15 1 0 -1.196993 0.794698 3.126136 16 1 0 -0.644818 2.016849 1.926127 17 1 0 -1.963375 0.878091 1.527913 18 1 0 -0.440840 -0.940198 1.764970 19 6 0 0.659650 1.281832 -0.576757 20 1 0 1.710658 1.354709 -0.264897 21 1 0 0.645360 1.238900 -1.675251 22 1 0 0.146133 2.208757 -0.284129 23 1 0 0.452194 -0.876001 -0.398440 24 1 0 -1.072096 -0.005742 -0.343744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.528029 0.000000 3 C 2.522088 1.459372 0.000000 4 C 3.704109 2.491980 1.389069 0.000000 5 C 4.838626 3.760093 2.412804 1.383113 0.000000 6 C 5.091056 4.256590 2.797422 2.399986 1.383387 7 C 4.308682 3.743340 2.414300 2.758719 2.388269 8 C 2.981472 2.467596 1.390840 2.383283 2.755521 9 H 2.758953 2.706884 2.169664 3.388577 3.847255 10 H 4.959831 4.607622 3.396739 3.849698 3.381662 11 H 6.147473 5.347859 3.888708 3.390654 2.152119 12 H 5.770783 4.632750 3.395287 2.142267 1.091058 13 H 4.048417 2.756052 2.171874 1.090600 2.116531 14 C 2.494371 1.507329 2.516466 2.864654 4.246555 15 H 3.438504 2.148105 2.800988 2.798848 4.109951 16 H 2.843165 2.150188 2.807156 2.861131 4.158305 17 H 2.618259 2.129969 3.431304 3.946812 5.329814 18 H 2.072331 1.060253 2.011946 3.056760 4.241627 19 C 1.528704 2.543735 3.063344 3.943196 4.921763 20 H 2.193651 2.827647 2.783000 3.532456 4.260783 21 H 2.156929 3.484152 4.056128 5.009170 5.921639 22 H 2.196995 2.851465 3.469389 4.047216 5.103936 23 H 1.096753 2.155159 2.808904 4.155117 5.114793 24 H 1.099380 2.132185 3.427792 4.530262 5.764370 6 7 8 9 10 6 C 0.000000 7 C 1.384968 0.000000 8 C 2.397712 1.380793 0.000000 9 H 3.370363 2.119988 1.092581 0.000000 10 H 2.152173 1.091063 2.140526 2.423381 0.000000 11 H 1.091286 2.153514 3.388536 4.266205 2.486758 12 H 2.149647 3.381242 3.846530 4.938289 4.289222 13 H 3.367407 3.848337 3.390363 4.320553 4.939374 14 C 5.115757 4.929805 3.804011 4.195825 5.899483 15 H 5.111284 5.110932 4.129365 4.650657 6.122909 16 H 5.125502 5.097673 4.107049 4.614109 6.098303 17 H 6.138713 5.823675 4.592036 4.775985 6.728598 18 H 4.634711 4.017914 2.739864 2.782367 4.789341 19 C 5.186533 4.556614 3.478155 3.437842 5.194287 20 H 4.381425 3.803049 2.965156 3.086726 4.408164 21 H 6.049510 5.292030 4.248550 3.983252 5.770888 22 H 5.619171 5.223388 4.196999 4.345839 5.980151 23 H 5.082247 4.054360 2.750862 2.143731 4.496496 24 H 6.115587 5.353605 3.997169 3.701674 5.997626 11 12 13 14 15 11 H 0.000000 12 H 2.483502 0.000000 13 H 4.261934 2.418255 0.000000 14 C 6.176735 4.852907 2.511785 0.000000 15 H 6.123663 4.574961 2.238321 1.096579 0.000000 16 H 6.138783 4.644242 2.358994 1.095282 1.799603 17 H 7.213438 5.949049 3.592574 1.097460 1.774433 18 H 5.703258 5.125908 3.341985 2.039385 2.331181 19 C 6.162219 5.759694 4.245352 3.138751 4.170832 20 H 5.282397 5.102363 4.015928 3.601281 4.501904 21 H 6.978129 6.778923 5.344199 4.097463 5.161869 22 H 6.590526 5.789737 4.072865 2.886196 3.928543 23 H 6.088685 6.138385 4.711887 3.421534 4.234818 24 H 7.186792 6.646315 4.689540 2.607671 3.563196 16 17 18 19 20 16 H 0.000000 17 H 1.787159 0.000000 18 H 2.968452 2.383376 0.000000 19 C 2.916558 3.387167 3.410599 0.000000 20 H 3.284399 4.115804 3.743781 1.098719 0.000000 21 H 3.903804 4.146798 4.214667 1.099425 1.771262 22 H 2.355347 3.082887 3.802533 1.099327 1.782556 23 H 3.869835 3.552836 2.341361 2.175104 2.564689 24 H 3.070139 2.253583 2.391310 2.170504 3.098509 21 22 23 24 21 H 0.000000 22 H 1.767787 0.000000 23 H 2.477976 3.102011 0.000000 24 H 2.504335 2.528169 1.756075 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.153858 -0.842716 -0.254747 2 7 0 1.259023 0.330543 -0.651747 3 6 0 -0.155424 0.168380 -0.331106 4 6 0 -0.902937 1.189549 0.241563 5 6 0 -2.244529 1.015213 0.529206 6 6 0 -2.869791 -0.185733 0.245421 7 6 0 -2.138504 -1.208654 -0.335086 8 6 0 -0.799230 -1.030195 -0.619843 9 1 0 -0.269438 -1.859043 -1.095305 10 1 0 -2.617322 -2.159099 -0.575514 11 1 0 -3.928467 -0.323679 0.471434 12 1 0 -2.807361 1.832656 0.982434 13 1 0 -0.462292 2.156122 0.488496 14 6 0 1.885771 1.637144 -0.236991 15 1 0 1.383215 2.473331 -0.737704 16 1 0 1.834393 1.757289 0.850469 17 1 0 2.937478 1.637952 -0.550567 18 1 0 1.296569 0.356831 -1.711009 19 6 0 2.132861 -1.116440 1.249104 20 1 0 1.124481 -1.357559 1.612717 21 1 0 2.776380 -1.980361 1.468788 22 1 0 2.519324 -0.270041 1.834575 23 1 0 1.852557 -1.734644 -0.817374 24 1 0 3.174870 -0.602838 -0.584340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4046563 0.9414596 0.7931045 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 532.2674482446 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.10D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 0.005196 -0.001604 -0.002835 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.897289810 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0100 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 0.001670563 0.006257142 -0.017585812 2 7 -0.033258630 -0.030527844 0.001339146 3 6 0.025953572 0.005694560 0.010762270 4 6 -0.019663290 0.014522530 0.005096171 5 6 0.006800165 0.005385200 0.009989986 6 6 0.012557220 0.000259698 0.006359469 7 6 0.010591404 -0.007069125 -0.002172091 8 6 -0.009161306 -0.014858569 -0.018145276 9 1 -0.000456868 0.003127656 0.002625830 10 1 -0.003288001 0.002209349 0.000837001 11 1 -0.003523607 0.000140962 -0.001727028 12 1 -0.001739131 -0.002069991 -0.003093746 13 1 0.001849254 -0.002855422 -0.002922161 14 6 -0.007843005 0.007088833 0.003908204 15 1 0.004048048 0.000117777 -0.003961062 16 1 0.000670160 -0.004936611 0.000591032 17 1 0.005379006 -0.001293362 0.000152712 18 1 0.007809036 0.019353897 -0.007588960 19 6 0.002284553 0.003387120 0.000786079 20 1 -0.003525063 -0.001135337 -0.000763693 21 1 -0.001174658 -0.001593970 0.003702101 22 1 0.001053865 -0.003170427 -0.001047130 23 1 0.000480787 0.002314206 0.006810632 24 1 0.002485927 -0.000348273 0.006046327 ------------------------------------------------------------------- Cartesian Forces: Max 0.033258630 RMS 0.009098683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022064950 RMS 0.004312370 Search for a local minimum. Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.24D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4369D-01 Trust test= 9.88D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00295 0.01572 0.02264 Eigenvalues --- 0.02752 0.02787 0.02796 0.02836 0.02868 Eigenvalues --- 0.02873 0.02882 0.02893 0.03120 0.03428 Eigenvalues --- 0.04739 0.05210 0.05294 0.05517 0.05629 Eigenvalues --- 0.05797 0.05983 0.08293 0.12191 0.15907 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16045 Eigenvalues --- 0.17993 0.20018 0.21860 0.21999 0.22003 Eigenvalues --- 0.22779 0.24991 0.28812 0.29723 0.30167 Eigenvalues --- 0.30507 0.31944 0.32065 0.32106 0.32114 Eigenvalues --- 0.32151 0.32198 0.32238 0.32345 0.33181 Eigenvalues --- 0.33212 0.33250 0.33513 0.33585 0.42996 Eigenvalues --- 0.50034 0.50132 0.55229 0.56477 0.57254 Eigenvalues --- 0.62736 RFO step: Lambda=-4.36333652D-03 EMin= 2.29961543D-03 Quartic linear search produced a step of 0.42219. Iteration 1 RMS(Cart)= 0.06501659 RMS(Int)= 0.00170503 Iteration 2 RMS(Cart)= 0.00221619 RMS(Int)= 0.00039320 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00039320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88756 0.00218 0.00176 0.00806 0.00982 2.89738 R2 2.88883 -0.00364 -0.00550 -0.01088 -0.01638 2.87245 R3 2.07256 -0.00409 -0.01437 -0.00046 -0.01484 2.05773 R4 2.07753 -0.00416 -0.01358 -0.00182 -0.01540 2.06213 R5 2.75781 0.02127 0.04012 0.02045 0.06057 2.81838 R6 2.84844 -0.00058 -0.01058 0.01017 -0.00041 2.84803 R7 2.00359 -0.02206 -0.04731 -0.04039 -0.08770 1.91589 R8 2.62496 0.00699 0.03050 -0.01768 0.01292 2.63788 R9 2.62831 0.00783 0.03160 -0.01678 0.01493 2.64324 R10 2.61370 0.01226 0.03224 -0.00685 0.02538 2.63909 R11 2.06094 -0.00419 -0.00808 -0.00773 -0.01581 2.04513 R12 2.61422 0.01106 0.03520 -0.01342 0.02168 2.63590 R13 2.06180 -0.00398 -0.01059 -0.00403 -0.01462 2.04718 R14 2.61721 0.01190 0.03655 -0.01293 0.02352 2.64073 R15 2.06223 -0.00392 -0.01002 -0.00444 -0.01447 2.04777 R16 2.60932 0.01144 0.03080 -0.00730 0.02351 2.63283 R17 2.06181 -0.00396 -0.01053 -0.00399 -0.01453 2.04728 R18 2.06468 -0.00387 -0.00698 -0.00776 -0.01473 2.04994 R19 2.07223 -0.00454 -0.01485 -0.00185 -0.01671 2.05553 R20 2.06978 -0.00446 -0.01479 -0.00150 -0.01629 2.05349 R21 2.07390 -0.00460 -0.01370 -0.00347 -0.01717 2.05673 R22 2.07628 -0.00366 -0.01205 -0.00136 -0.01341 2.06287 R23 2.07761 -0.00362 -0.01213 -0.00112 -0.01325 2.06437 R24 2.07743 -0.00344 -0.01116 -0.00146 -0.01262 2.06481 A1 1.96603 0.00422 0.01784 -0.00254 0.01578 1.98182 A2 1.90738 -0.00477 -0.02087 -0.03733 -0.05865 1.84874 A3 1.87386 -0.00404 -0.01828 -0.02354 -0.04247 1.83139 A4 1.93399 0.00095 0.00578 0.01357 0.01933 1.95332 A5 1.92490 0.00121 0.00631 0.02582 0.03225 1.95715 A6 1.85333 0.00212 0.00835 0.02419 0.02958 1.88291 A7 2.00996 -0.00157 0.00182 -0.02905 -0.02787 1.98209 A8 1.92899 0.00196 -0.00448 0.00591 0.00027 1.92927 A9 1.83161 -0.00026 -0.00074 0.01205 0.01137 1.84298 A10 2.02513 -0.00177 -0.00267 -0.02286 -0.02614 1.99899 A11 1.83028 0.00175 0.01027 0.01934 0.03006 1.86034 A12 1.81181 0.00024 -0.00325 0.02674 0.02363 1.83544 A13 2.12995 -0.00379 -0.01002 -0.00878 -0.01897 2.11098 A14 2.09299 -0.00609 -0.01137 -0.01995 -0.03149 2.06151 A15 2.06010 0.00987 0.02136 0.02847 0.04997 2.11007 A16 2.11188 -0.00587 -0.01338 -0.01959 -0.03286 2.07902 A17 2.12640 0.00131 0.00139 0.00280 0.00413 2.13053 A18 2.04489 0.00456 0.01199 0.01681 0.02874 2.07364 A19 2.10038 0.00035 0.00052 0.00329 0.00371 2.10409 A20 2.08556 -0.00121 -0.00507 -0.00423 -0.00924 2.07631 A21 2.09725 0.00086 0.00454 0.00094 0.00553 2.10278 A22 2.08118 0.00117 0.00429 0.00429 0.00837 2.08955 A23 2.10102 -0.00056 -0.00221 -0.00184 -0.00395 2.09706 A24 2.10097 -0.00061 -0.00208 -0.00243 -0.00441 2.09656 A25 2.09800 0.00029 0.00094 0.00237 0.00322 2.10123 A26 2.09906 0.00073 0.00424 0.00011 0.00439 2.10346 A27 2.08610 -0.00102 -0.00518 -0.00247 -0.00760 2.07850 A28 2.11477 -0.00581 -0.01372 -0.01879 -0.03239 2.08238 A29 2.11722 0.00155 0.00338 0.00226 0.00558 2.12280 A30 2.05106 0.00427 0.01034 0.01652 0.02679 2.07786 A31 1.92282 -0.00282 -0.01067 -0.01123 -0.02232 1.90049 A32 1.92706 -0.00203 -0.00794 -0.01107 -0.01947 1.90760 A33 1.89704 -0.00307 -0.01375 -0.00282 -0.01679 1.88024 A34 1.92646 0.00164 0.00617 -0.00361 0.00190 1.92835 A35 1.88405 0.00366 0.01552 0.01961 0.03493 1.91899 A36 1.90557 0.00273 0.01194 0.01005 0.02172 1.92730 A37 1.95785 -0.00060 -0.00015 -0.00307 -0.00328 1.95457 A38 1.90628 -0.00293 -0.00817 -0.01789 -0.02617 1.88012 A39 1.96192 0.00012 0.00105 0.00116 0.00217 1.96409 A40 1.87405 0.00159 0.00314 0.00676 0.00976 1.88381 A41 1.89163 0.00084 0.00247 0.00995 0.01241 1.90403 A42 1.86797 0.00116 0.00197 0.00378 0.00567 1.87364 D1 -1.05355 0.00100 0.00537 -0.02758 -0.02235 -1.07590 D2 1.28370 -0.00115 -0.00140 -0.08346 -0.08494 1.19876 D3 -3.05646 -0.00016 -0.00752 -0.04400 -0.05157 -3.10803 D4 1.10416 0.00167 0.01049 -0.03926 -0.02955 1.07461 D5 -2.84177 -0.00048 0.00372 -0.09515 -0.09215 -2.93391 D6 -0.89874 0.00052 -0.00240 -0.05568 -0.05877 -0.95751 D7 3.10717 -0.00039 -0.00163 -0.04221 -0.04306 3.06410 D8 -0.83876 -0.00254 -0.00840 -0.09810 -0.10566 -0.94442 D9 1.10426 -0.00155 -0.01452 -0.05863 -0.07229 1.03198 D10 1.04585 0.00004 0.00088 -0.00171 -0.00096 1.04490 D11 3.12146 -0.00028 -0.00072 -0.00697 -0.00777 3.11369 D12 -1.09117 -0.00070 -0.00302 -0.01335 -0.01645 -1.10762 D13 -1.09703 0.00249 0.01099 0.03865 0.04986 -1.04717 D14 0.97858 0.00217 0.00939 0.03339 0.04305 1.02162 D15 3.04914 0.00176 0.00708 0.02701 0.03436 3.08350 D16 3.13908 -0.00145 -0.00628 -0.01543 -0.02190 3.11718 D17 -1.06849 -0.00177 -0.00788 -0.02069 -0.02871 -1.09721 D18 1.00206 -0.00218 -0.01019 -0.02707 -0.03740 0.96467 D19 2.36436 -0.00126 -0.01043 -0.07950 -0.08984 2.27452 D20 -0.79609 -0.00165 -0.01348 -0.09611 -0.10886 -0.90495 D21 0.07206 -0.00072 -0.00261 -0.03354 -0.03687 0.03519 D22 -3.08839 -0.00111 -0.00566 -0.05015 -0.05589 3.13891 D23 -1.91516 -0.00126 -0.00400 -0.06726 -0.07159 -1.98675 D24 1.20758 -0.00165 -0.00705 -0.08387 -0.09061 1.11697 D25 2.89097 0.00172 0.00297 0.06380 0.06666 2.95763 D26 -1.25986 0.00053 -0.00213 0.04432 0.04232 -1.21755 D27 0.82992 0.00075 -0.00114 0.04821 0.04711 0.87703 D28 -1.06257 -0.00034 -0.00167 0.00444 0.00271 -1.05986 D29 1.06979 -0.00152 -0.00677 -0.01504 -0.02164 1.04815 D30 -3.12361 -0.00131 -0.00578 -0.01115 -0.01685 -3.14046 D31 0.93518 0.00107 0.00741 0.03406 0.04126 0.97643 D32 3.06754 -0.00011 0.00232 0.01458 0.01691 3.08444 D33 -1.12587 0.00010 0.00330 0.01847 0.02170 -1.10416 D34 3.13467 -0.00065 -0.00380 -0.02048 -0.02454 3.11014 D35 -0.01290 -0.00054 -0.00318 -0.01745 -0.02095 -0.03385 D36 0.01160 -0.00011 -0.00060 -0.00368 -0.00412 0.00748 D37 -3.13598 0.00000 0.00001 -0.00065 -0.00053 -3.13651 D38 -3.13454 0.00063 0.00378 0.02015 0.02408 -3.11046 D39 -0.01121 0.00059 0.00305 0.02020 0.02347 0.01226 D40 -0.01106 0.00012 0.00066 0.00383 0.00433 -0.00673 D41 3.11228 0.00008 -0.00006 0.00388 0.00372 3.11600 D42 -0.00376 0.00009 0.00051 0.00194 0.00230 -0.00147 D43 3.13763 0.00010 0.00045 0.00249 0.00284 3.14047 D44 -3.13965 -0.00000 -0.00004 -0.00092 -0.00110 -3.14075 D45 0.00174 -0.00000 -0.00010 -0.00037 -0.00056 0.00119 D46 -0.00491 0.00001 -0.00023 0.00003 -0.00028 -0.00519 D47 -3.14079 -0.00007 -0.00051 -0.00194 -0.00243 3.13997 D48 3.13689 0.00000 -0.00017 -0.00052 -0.00083 3.13606 D49 0.00101 -0.00008 -0.00045 -0.00250 -0.00298 -0.00197 D50 0.00546 0.00001 0.00029 0.00012 0.00050 0.00595 D51 -3.13047 -0.00009 -0.00014 -0.00261 -0.00264 -3.13311 D52 3.14133 0.00009 0.00057 0.00209 0.00265 -3.13920 D53 0.00541 -0.00001 0.00014 -0.00064 -0.00048 0.00492 D54 0.00265 -0.00012 -0.00062 -0.00223 -0.00271 -0.00006 D55 -3.12135 -0.00005 0.00013 -0.00215 -0.00192 -3.12327 D56 3.13862 -0.00002 -0.00016 0.00049 0.00042 3.13904 D57 0.01462 0.00004 0.00059 0.00057 0.00120 0.01583 Item Value Threshold Converged? Maximum Force 0.022065 0.000450 NO RMS Force 0.004312 0.000300 NO Maximum Displacement 0.217497 0.001800 NO RMS Displacement 0.064822 0.001200 NO Predicted change in Energy=-4.780430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001892 0.059525 -0.034231 2 7 0 -0.032111 -0.032915 1.495828 3 6 0 1.319903 -0.007365 2.124913 4 6 0 1.603326 0.858363 3.182619 5 6 0 2.870690 0.823771 3.768220 6 6 0 3.841666 -0.064305 3.305450 7 6 0 3.541766 -0.930979 2.251075 8 6 0 2.282222 -0.907671 1.656009 9 1 0 2.067221 -1.601755 0.850541 10 1 0 4.283599 -1.631381 1.886626 11 1 0 4.823446 -0.084580 3.763656 12 1 0 3.088275 1.497465 4.588208 13 1 0 0.871762 1.559071 3.563484 14 6 0 -1.005905 0.966974 2.064452 15 1 0 -1.150154 0.756028 3.121745 16 1 0 -0.611697 1.970258 1.927135 17 1 0 -1.947722 0.852627 1.531101 18 1 0 -0.431696 -0.940863 1.705216 19 6 0 0.619386 1.348691 -0.551202 20 1 0 1.651774 1.469803 -0.217815 21 1 0 0.621627 1.302046 -1.642619 22 1 0 0.045015 2.232711 -0.263994 23 1 0 0.549086 -0.818262 -0.374490 24 1 0 -1.037919 -0.052207 -0.345833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.533227 0.000000 3 C 2.530520 1.491423 0.000000 4 C 3.681149 2.512826 1.395907 0.000000 5 C 4.824180 3.784697 2.407527 1.396544 0.000000 6 C 5.090449 4.275730 2.784995 2.424163 1.394858 7 C 4.328329 3.761584 2.409493 2.797690 2.414792 8 C 2.998714 2.479313 1.398742 2.431113 2.793854 9 H 2.794326 2.699046 2.173611 3.421398 3.878348 10 H 4.988173 4.618784 3.387876 3.881016 3.400658 11 H 6.139389 5.359304 3.868624 3.405278 2.153689 12 H 5.741113 4.652062 3.385185 2.142243 1.083322 13 H 3.993603 2.761631 2.173485 1.082236 2.139695 14 C 2.498718 1.507112 2.522375 2.840806 4.236900 15 H 3.431109 2.125101 2.770852 2.756053 4.073046 16 H 2.806127 2.129472 2.771496 2.778287 4.102566 17 H 2.623027 2.110686 3.430681 3.916311 5.312498 18 H 2.052913 1.013845 2.028709 3.092127 4.275006 19 C 1.520035 2.554138 3.080780 3.892298 4.899114 20 H 2.178232 2.833762 2.789362 3.455309 4.218008 21 H 2.124816 3.472657 4.049252 4.944038 5.879133 22 H 2.185723 2.869841 3.514279 4.024464 5.121357 23 H 1.088902 2.110131 2.738381 4.071305 5.024756 24 H 1.091231 2.098508 3.415540 4.500587 5.741950 6 7 8 9 10 6 C 0.000000 7 C 1.397415 0.000000 8 C 2.421526 1.393234 0.000000 9 H 3.396908 2.141429 1.084784 0.000000 10 H 2.159651 1.083375 2.140666 2.446769 0.000000 11 H 1.083631 2.155688 3.402568 4.287753 2.491439 12 H 2.156893 3.400762 3.877137 4.961639 4.303140 13 H 3.394445 3.879650 3.422377 4.333589 4.963009 14 C 5.109066 4.931366 3.806954 4.185218 5.895924 15 H 5.062110 5.061440 4.086254 4.590099 6.062253 16 H 5.086417 5.076749 4.090324 4.592922 6.077612 17 H 6.124222 5.816709 4.583304 4.754674 6.717593 18 H 4.646582 4.010794 2.714567 2.722469 4.769039 19 C 5.220480 4.646500 3.567629 3.572988 5.315101 20 H 4.422953 3.928263 3.092098 3.278483 4.579577 21 H 6.059616 5.354855 4.303646 4.091167 5.871167 22 H 5.694890 5.344322 4.307378 4.476006 6.125518 23 H 4.995147 3.982767 2.671083 2.102213 4.440766 24 H 6.094453 5.337573 3.970204 3.670736 5.982994 11 12 13 14 15 11 H 0.000000 12 H 2.488688 0.000000 13 H 4.284560 2.442700 0.000000 14 C 6.162336 4.838706 2.474532 0.000000 15 H 6.066512 4.545825 2.219945 1.087738 0.000000 16 H 6.093927 4.581991 2.246634 1.086662 1.786444 17 H 7.191062 5.926466 3.546708 1.088375 1.782020 18 H 5.708495 5.162101 3.376660 2.024502 2.324258 19 C 6.192446 5.703603 4.127783 3.103051 4.119837 20 H 5.322379 5.016190 3.861943 3.539045 4.417344 21 H 6.986116 6.704159 5.218442 4.062451 5.112387 22 H 6.665223 5.774589 3.973272 2.850997 3.882299 23 H 5.994389 6.036427 4.611233 3.399045 4.193979 24 H 7.158529 6.616020 4.639596 2.617103 3.562293 16 17 18 19 20 16 H 0.000000 17 H 1.786311 0.000000 18 H 2.925111 2.354837 0.000000 19 C 2.836207 3.342471 3.382049 0.000000 20 H 3.158254 4.049196 3.721587 1.091622 0.000000 21 H 3.835459 4.108045 4.165109 1.092415 1.766185 22 H 2.302434 3.016289 3.765185 1.092649 1.779279 23 H 3.797466 3.557695 2.302638 2.175283 2.544742 24 H 3.072200 2.273619 2.316035 2.179759 3.093113 21 22 23 24 21 H 0.000000 22 H 1.760462 0.000000 23 H 2.471664 3.094307 0.000000 24 H 2.503947 2.529880 1.762454 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.139909 -0.880036 -0.196425 2 7 0 1.265929 0.273486 -0.702714 3 6 0 -0.172546 0.138549 -0.332681 4 6 0 -0.864694 1.197962 0.256496 5 6 0 -2.220616 1.042808 0.552706 6 6 0 -2.877381 -0.153191 0.263099 7 6 0 -2.174175 -1.202771 -0.334106 8 6 0 -0.820919 -1.063467 -0.634759 9 1 0 -0.300372 -1.885793 -1.113889 10 1 0 -2.673344 -2.134452 -0.571806 11 1 0 -3.929303 -0.267029 0.497101 12 1 0 -2.755070 1.866223 1.010892 13 1 0 -0.383168 2.137628 0.493974 14 6 0 1.882553 1.601019 -0.343804 15 1 0 1.350140 2.390332 -0.869823 16 1 0 1.816840 1.748707 0.730768 17 1 0 2.923358 1.579706 -0.661340 18 1 0 1.310312 0.225336 -1.714442 19 6 0 2.164020 -1.004163 1.318341 20 1 0 1.167822 -1.176078 1.730257 21 1 0 2.786006 -1.865787 1.571539 22 1 0 2.605272 -0.130011 1.803146 23 1 0 1.752095 -1.779644 -0.671836 24 1 0 3.131005 -0.683801 -0.608744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3939713 0.9303158 0.7962967 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 531.2323347354 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.61D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999769 0.021052 -0.003300 0.002929 Ang= 2.46 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.902116686 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0100 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 0.000259780 0.000940705 -0.001783237 2 7 -0.001484402 0.011052213 -0.001931690 3 6 0.008259465 -0.000075137 0.004804506 4 6 -0.000513974 -0.000411277 -0.002264976 5 6 0.001260613 -0.001427677 -0.001445448 6 6 -0.002183113 0.000235631 -0.000754758 7 6 -0.000330385 0.001369895 0.000921748 8 6 -0.002151483 -0.000375594 0.001643207 9 1 -0.000172131 -0.000405515 -0.000245248 10 1 0.001136386 -0.000700978 -0.000185980 11 1 0.000966192 -0.000104455 0.000522747 12 1 0.000541267 0.000716880 0.000990252 13 1 0.000249327 0.000145140 0.000270755 14 6 -0.000277130 -0.001514959 0.000493286 15 1 -0.000454303 -0.000056697 0.001199885 16 1 -0.000243737 0.000819738 -0.000328729 17 1 -0.001298206 0.000169646 -0.000465793 18 1 -0.003003407 -0.009926749 0.001348419 19 6 -0.000852090 -0.000879955 0.000856456 20 1 0.000878040 -0.000187536 0.000223674 21 1 0.000126098 0.000174850 -0.001231622 22 1 -0.000377660 0.000465690 -0.000286981 23 1 0.000799129 -0.000006656 -0.001159576 24 1 -0.001134276 -0.000017202 -0.001190896 ------------------------------------------------------------------- Cartesian Forces: Max 0.011052213 RMS 0.002303181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010352275 RMS 0.001431612 Search for a local minimum. Step number 3 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.83D-03 DEPred=-4.78D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 8.4853D-01 1.1285D+00 Trust test= 1.01D+00 RLast= 3.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00295 0.01400 0.02284 Eigenvalues --- 0.02756 0.02788 0.02798 0.02837 0.02868 Eigenvalues --- 0.02873 0.02882 0.02893 0.03431 0.03551 Eigenvalues --- 0.04691 0.05157 0.05200 0.05786 0.05808 Eigenvalues --- 0.05949 0.05967 0.08530 0.12218 0.15807 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16066 Eigenvalues --- 0.17464 0.19538 0.21212 0.22004 0.22009 Eigenvalues --- 0.22487 0.24971 0.28717 0.29388 0.30355 Eigenvalues --- 0.31941 0.32064 0.32105 0.32111 0.32143 Eigenvalues --- 0.32197 0.32232 0.32272 0.33119 0.33212 Eigenvalues --- 0.33247 0.33452 0.33564 0.35574 0.41041 Eigenvalues --- 0.50046 0.50306 0.55203 0.56326 0.57254 Eigenvalues --- 0.63108 RFO step: Lambda=-1.36421750D-03 EMin= 2.30017245D-03 Quartic linear search produced a step of -0.03926. Iteration 1 RMS(Cart)= 0.06451432 RMS(Int)= 0.00105798 Iteration 2 RMS(Cart)= 0.00166576 RMS(Int)= 0.00001557 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89738 0.00459 -0.00039 0.01597 0.01558 2.91296 R2 2.87245 -0.00030 0.00064 -0.00335 -0.00271 2.86974 R3 2.05773 0.00077 0.00058 -0.00002 0.00056 2.05829 R4 2.06213 0.00142 0.00060 0.00187 0.00247 2.06460 R5 2.81838 0.00818 -0.00238 0.02652 0.02414 2.84252 R6 2.84803 0.00142 0.00002 0.00419 0.00421 2.85223 R7 1.91589 0.01035 0.00344 0.01820 0.02165 1.93753 R8 2.63788 -0.00127 -0.00051 0.00003 -0.00048 2.63741 R9 2.64324 -0.00107 -0.00059 0.00066 0.00007 2.64331 R10 2.63909 0.00086 -0.00100 0.00538 0.00439 2.64347 R11 2.04513 0.00002 0.00062 -0.00225 -0.00163 2.04350 R12 2.63590 -0.00146 -0.00085 0.00101 0.00017 2.63607 R13 2.04718 0.00130 0.00057 0.00154 0.00211 2.04929 R14 2.64073 -0.00122 -0.00092 0.00167 0.00075 2.64148 R15 2.04777 0.00110 0.00057 0.00097 0.00154 2.04931 R16 2.63283 0.00042 -0.00092 0.00433 0.00341 2.63624 R17 2.04728 0.00129 0.00057 0.00152 0.00209 2.04937 R18 2.04994 0.00048 0.00058 -0.00080 -0.00022 2.04973 R19 2.05553 0.00124 0.00066 0.00110 0.00176 2.05729 R20 2.05349 0.00071 0.00064 -0.00041 0.00023 2.05372 R21 2.05673 0.00133 0.00067 0.00134 0.00201 2.05874 R22 2.06287 0.00088 0.00053 0.00053 0.00106 2.06392 R23 2.06437 0.00122 0.00052 0.00158 0.00210 2.06646 R24 2.06481 0.00050 0.00050 -0.00046 0.00004 2.06484 A1 1.98182 0.00009 -0.00062 0.00364 0.00300 1.98481 A2 1.84874 0.00060 0.00230 -0.00334 -0.00103 1.84771 A3 1.83139 0.00053 0.00167 0.00140 0.00308 1.83447 A4 1.95332 -0.00075 -0.00076 -0.00606 -0.00681 1.94651 A5 1.95715 -0.00040 -0.00127 0.00123 -0.00004 1.95711 A6 1.88291 0.00006 -0.00116 0.00341 0.00234 1.88525 A7 1.98209 -0.00049 0.00109 -0.00175 -0.00072 1.98137 A8 1.92927 -0.00054 -0.00001 0.00275 0.00273 1.93200 A9 1.84298 0.00035 -0.00045 -0.00214 -0.00260 1.84038 A10 1.99899 0.00175 0.00103 0.01095 0.01199 2.01098 A11 1.86034 -0.00085 -0.00118 -0.00933 -0.01051 1.84983 A12 1.83544 -0.00034 -0.00093 -0.00236 -0.00325 1.83219 A13 2.11098 0.00212 0.00074 0.00512 0.00586 2.11684 A14 2.06151 -0.00211 0.00124 -0.01270 -0.01146 2.05004 A15 2.11007 -0.00001 -0.00196 0.00734 0.00537 2.11544 A16 2.07902 -0.00023 0.00129 -0.00567 -0.00439 2.07463 A17 2.13053 0.00052 -0.00016 0.00338 0.00322 2.13375 A18 2.07364 -0.00029 -0.00113 0.00228 0.00115 2.07479 A19 2.10409 0.00015 -0.00015 0.00117 0.00103 2.10512 A20 2.07631 0.00022 0.00036 0.00004 0.00040 2.07671 A21 2.10278 -0.00038 -0.00022 -0.00121 -0.00143 2.10135 A22 2.08955 0.00008 -0.00033 0.00143 0.00111 2.09066 A23 2.09706 -0.00002 0.00016 -0.00059 -0.00044 2.09662 A24 2.09656 -0.00005 0.00017 -0.00084 -0.00067 2.09589 A25 2.10123 -0.00017 -0.00013 -0.00038 -0.00050 2.10072 A26 2.10346 -0.00030 -0.00017 -0.00115 -0.00132 2.10214 A27 2.07850 0.00047 0.00030 0.00152 0.00182 2.08032 A28 2.08238 0.00018 0.00127 -0.00394 -0.00267 2.07971 A29 2.12280 -0.00012 -0.00022 0.00025 0.00004 2.12283 A30 2.07786 -0.00006 -0.00105 0.00370 0.00265 2.08050 A31 1.90049 0.00039 0.00088 -0.00049 0.00040 1.90089 A32 1.90760 0.00040 0.00076 -0.00050 0.00027 1.90787 A33 1.88024 0.00036 0.00066 -0.00132 -0.00065 1.87959 A34 1.92835 -0.00021 -0.00007 0.00056 0.00050 1.92886 A35 1.91899 -0.00038 -0.00137 0.00278 0.00141 1.92039 A36 1.92730 -0.00052 -0.00085 -0.00108 -0.00193 1.92536 A37 1.95457 -0.00039 0.00013 -0.00251 -0.00238 1.95219 A38 1.88012 0.00032 0.00103 -0.00267 -0.00164 1.87848 A39 1.96409 0.00028 -0.00009 0.00248 0.00240 1.96649 A40 1.88381 -0.00008 -0.00038 -0.00004 -0.00042 1.88338 A41 1.90403 0.00019 -0.00049 0.00412 0.00363 1.90766 A42 1.87364 -0.00033 -0.00022 -0.00157 -0.00179 1.87185 D1 -1.07590 -0.00082 0.00088 -0.03904 -0.03815 -1.11405 D2 1.19876 0.00071 0.00333 -0.02288 -0.01955 1.17921 D3 -3.10803 0.00025 0.00202 -0.02547 -0.02344 -3.13147 D4 1.07461 -0.00129 0.00116 -0.04675 -0.04556 1.02905 D5 -2.93391 0.00024 0.00362 -0.03059 -0.02696 -2.96088 D6 -0.95751 -0.00022 0.00231 -0.03318 -0.03086 -0.98837 D7 3.06410 -0.00075 0.00169 -0.04372 -0.04204 3.02206 D8 -0.94442 0.00078 0.00415 -0.02755 -0.02344 -0.96786 D9 1.03198 0.00032 0.00284 -0.03015 -0.02734 1.00464 D10 1.04490 -0.00001 0.00004 -0.01168 -0.01164 1.03326 D11 3.11369 -0.00014 0.00030 -0.01488 -0.01457 3.09912 D12 -1.10762 -0.00018 0.00065 -0.01708 -0.01643 -1.12405 D13 -1.04717 -0.00030 -0.00196 -0.00548 -0.00745 -1.05462 D14 1.02162 -0.00043 -0.00169 -0.00868 -0.01038 1.01124 D15 3.08350 -0.00047 -0.00135 -0.01088 -0.01224 3.07126 D16 3.11718 0.00046 0.00086 -0.00642 -0.00555 3.11163 D17 -1.09721 0.00033 0.00113 -0.00962 -0.00848 -1.10569 D18 0.96467 0.00029 0.00147 -0.01182 -0.01034 0.95433 D19 2.27452 -0.00102 0.00353 -0.07502 -0.07151 2.20301 D20 -0.90495 -0.00112 0.00427 -0.08203 -0.07778 -0.98274 D21 0.03519 -0.00140 0.00145 -0.08737 -0.08593 -0.05074 D22 3.13891 -0.00150 0.00219 -0.09438 -0.09220 3.04671 D23 -1.98675 -0.00139 0.00281 -0.08444 -0.08160 -2.06835 D24 1.11697 -0.00150 0.00356 -0.09145 -0.08787 1.02909 D25 2.95763 -0.00014 -0.00262 0.01673 0.01409 2.97172 D26 -1.21755 0.00008 -0.00166 0.01681 0.01512 -1.20243 D27 0.87703 -0.00011 -0.00185 0.01444 0.01257 0.88960 D28 -1.05986 0.00020 -0.00011 0.02628 0.02620 -1.03366 D29 1.04815 0.00043 0.00085 0.02636 0.02722 1.07537 D30 -3.14046 0.00024 0.00066 0.02399 0.02467 -3.11579 D31 0.97643 -0.00012 -0.00162 0.01920 0.01759 0.99402 D32 3.08444 0.00010 -0.00066 0.01927 0.01861 3.10305 D33 -1.10416 -0.00009 -0.00085 0.01690 0.01606 -1.08811 D34 3.11014 0.00008 0.00096 -0.00045 0.00048 3.11062 D35 -0.03385 -0.00007 0.00082 -0.00494 -0.00414 -0.03799 D36 0.00748 0.00023 0.00016 0.00719 0.00735 0.01483 D37 -3.13651 0.00008 0.00002 0.00270 0.00273 -3.13377 D38 -3.11046 -0.00013 -0.00095 0.00129 0.00031 -3.11015 D39 0.01226 -0.00010 -0.00092 0.00193 0.00098 0.01324 D40 -0.00673 -0.00018 -0.00017 -0.00577 -0.00595 -0.01267 D41 3.11600 -0.00015 -0.00015 -0.00513 -0.00527 3.11072 D42 -0.00147 -0.00017 -0.00009 -0.00498 -0.00506 -0.00653 D43 3.14047 -0.00009 -0.00011 -0.00264 -0.00274 3.13773 D44 -3.14075 -0.00003 0.00004 -0.00064 -0.00060 -3.14135 D45 0.00119 0.00005 0.00002 0.00170 0.00172 0.00291 D46 -0.00519 0.00005 0.00001 0.00144 0.00146 -0.00372 D47 3.13997 0.00010 0.00010 0.00269 0.00278 -3.14043 D48 3.13606 -0.00002 0.00003 -0.00093 -0.00089 3.13517 D49 -0.00197 0.00002 0.00012 0.00031 0.00043 -0.00154 D50 0.00595 -0.00000 -0.00002 0.00002 0.00000 0.00596 D51 -3.13311 0.00003 0.00010 0.00088 0.00097 -3.13214 D52 -3.13920 -0.00005 -0.00010 -0.00122 -0.00132 -3.14052 D53 0.00492 -0.00002 0.00002 -0.00036 -0.00035 0.00457 D54 -0.00006 0.00007 0.00011 0.00209 0.00218 0.00212 D55 -3.12327 0.00004 0.00008 0.00149 0.00155 -3.12173 D56 3.13904 0.00003 -0.00002 0.00124 0.00121 3.14025 D57 0.01583 0.00000 -0.00005 0.00064 0.00058 0.01641 Item Value Threshold Converged? Maximum Force 0.010352 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.204398 0.001800 NO RMS Displacement 0.064589 0.001200 NO Predicted change in Energy=-7.260006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022040 0.087829 -0.053165 2 7 0 -0.021754 -0.033429 1.482907 3 6 0 1.337695 -0.007419 2.126204 4 6 0 1.640220 0.897181 3.145043 5 6 0 2.908504 0.852242 3.733483 6 6 0 3.852825 -0.085450 3.315315 7 6 0 3.529286 -0.992405 2.302086 8 6 0 2.270144 -0.960044 1.702384 9 1 0 2.032607 -1.684550 0.930909 10 1 0 4.252223 -1.731559 1.974804 11 1 0 4.833331 -0.113971 3.777722 12 1 0 3.146880 1.556617 4.522812 13 1 0 0.930003 1.635725 3.490750 14 6 0 -1.027489 0.929460 2.065525 15 1 0 -1.161894 0.703039 3.121872 16 1 0 -0.667457 1.946772 1.936860 17 1 0 -1.966877 0.790319 1.531604 18 1 0 -0.406086 -0.964881 1.672446 19 6 0 0.582137 1.410596 -0.545847 20 1 0 1.601358 1.577966 -0.190831 21 1 0 0.608567 1.372674 -1.638395 22 1 0 -0.042191 2.262622 -0.266224 23 1 0 0.619489 -0.753690 -0.401384 24 1 0 -1.008111 -0.070595 -0.380789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.541474 0.000000 3 C 2.547484 1.504198 0.000000 4 C 3.674520 2.528021 1.395655 0.000000 5 C 4.822314 3.799463 2.406201 1.398866 0.000000 6 C 5.104077 4.286349 2.783155 2.426969 1.394946 7 C 4.360607 3.768365 2.409191 2.801728 2.415987 8 C 3.038744 2.481851 1.398777 2.434615 2.795934 9 H 2.855190 2.692825 2.173569 3.423696 3.880327 10 H 5.031628 4.625202 3.389698 3.886166 3.402141 11 H 6.153450 5.370709 3.867600 3.408616 2.154178 12 H 5.732498 4.670065 3.385718 2.145490 1.084439 13 H 3.972369 2.779091 2.174424 1.081374 2.141782 14 C 2.509721 1.509338 2.544705 2.878033 4.275523 15 H 3.443986 2.128029 2.782813 2.808927 4.118795 16 H 2.809141 2.131713 2.806305 2.808331 4.148898 17 H 2.638328 2.112921 3.451106 3.952943 5.349902 18 H 2.066210 1.025299 2.040441 3.134196 4.305382 19 C 1.518603 2.562369 3.117931 3.873732 4.902694 20 H 2.175708 2.834164 2.819861 3.404854 4.199470 21 H 2.123157 3.480942 4.075352 4.916471 5.866655 22 H 2.186148 2.886473 3.575036 4.041247 5.166569 23 H 1.089200 2.116725 2.731564 4.042822 4.991566 24 H 1.092541 2.108944 3.433921 4.514614 5.754889 6 7 8 9 10 6 C 0.000000 7 C 1.397812 0.000000 8 C 2.423084 1.395037 0.000000 9 H 3.399369 2.144584 1.084669 0.000000 10 H 2.160130 1.084481 2.144314 2.453288 0.000000 11 H 1.084447 2.156312 3.404819 4.291284 2.490942 12 H 2.157034 3.402261 3.880343 4.964730 4.304211 13 H 3.396485 3.882816 3.425237 4.335060 4.967277 14 C 5.139016 4.951134 3.817916 4.181458 5.913088 15 H 5.080014 5.055072 4.069358 4.550355 6.046130 16 H 5.144222 5.136614 4.139331 4.635600 6.142867 17 H 6.149596 5.829199 4.587514 4.741486 6.725585 18 H 4.648735 3.985518 2.676401 2.648589 4.730650 19 C 5.276753 4.750876 3.677478 3.723520 5.449435 20 H 4.486549 4.066737 3.236207 3.476822 4.761304 21 H 6.098409 5.445328 4.400366 4.239792 5.997308 22 H 5.788956 5.472373 4.428079 4.617151 6.278350 23 H 4.971404 3.979026 2.681993 2.153696 4.449635 24 H 6.106563 5.351217 3.984682 3.683934 5.998227 11 12 13 14 15 11 H 0.000000 12 H 2.488000 0.000000 13 H 4.287162 2.446621 0.000000 14 C 6.194318 4.884357 2.522271 0.000000 15 H 6.086080 4.610506 2.319916 1.088669 0.000000 16 H 6.155819 4.624774 2.250156 1.086784 1.787622 17 H 7.218422 5.973696 3.597899 1.089441 1.784535 18 H 5.710317 5.206352 3.443038 2.032039 2.335388 19 C 6.252215 5.682476 4.057808 3.105100 4.122431 20 H 5.390520 4.960597 3.742738 3.524562 4.401711 21 H 7.028020 6.666134 5.145935 4.073345 5.122801 22 H 6.765531 5.796851 3.931032 2.860976 3.894255 23 H 5.969140 5.997744 4.577601 3.410450 4.208172 24 H 7.170602 6.630013 4.653668 2.642903 3.590375 16 17 18 19 20 16 H 0.000000 17 H 1.786087 0.000000 18 H 2.935294 2.353005 0.000000 19 C 2.830690 3.346344 3.397101 0.000000 20 H 3.132189 4.039736 3.737339 1.092182 0.000000 21 H 3.839307 4.125645 4.177960 1.093526 1.767264 22 H 2.311774 3.017329 3.782543 1.092668 1.782047 23 H 3.796855 3.579064 2.323182 2.169423 2.538704 24 H 3.091490 2.306004 2.319042 2.179463 3.092437 21 22 23 24 21 H 0.000000 22 H 1.760212 0.000000 23 H 2.460028 3.090991 0.000000 24 H 2.505642 2.527850 1.765255 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.135506 -0.909201 -0.149044 2 7 0 1.263548 0.228748 -0.715525 3 6 0 -0.186333 0.123435 -0.329046 4 6 0 -0.851989 1.185872 0.284129 5 6 0 -2.210327 1.046608 0.588016 6 6 0 -2.890835 -0.130649 0.276808 7 6 0 -2.212081 -1.180471 -0.348527 8 6 0 -0.856803 -1.059739 -0.656381 9 1 0 -0.353121 -1.878747 -1.158414 10 1 0 -2.732761 -2.097061 -0.603190 11 1 0 -3.944157 -0.229709 0.514979 12 1 0 -2.728584 1.869566 1.067762 13 1 0 -0.352176 2.110568 0.538085 14 6 0 1.902795 1.570936 -0.454767 15 1 0 1.360594 2.333980 -1.010628 16 1 0 1.872736 1.782423 0.610817 17 1 0 2.934403 1.519230 -0.801167 18 1 0 1.293338 0.114465 -1.733999 19 6 0 2.210584 -0.924218 1.367628 20 1 0 1.223484 -1.032004 1.822464 21 1 0 2.812218 -1.788995 1.660878 22 1 0 2.700393 -0.035977 1.773877 23 1 0 1.708541 -1.832979 -0.537235 24 1 0 3.117146 -0.771429 -0.608444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3920622 0.9102174 0.7934413 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.3994643494 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999887 0.014335 -0.003575 0.002818 Ang= 1.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.903122708 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0102 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 0.000094656 0.000207436 0.000595118 2 7 -0.001681737 0.002488456 -0.000414663 3 6 0.002181604 -0.000487505 0.002225310 4 6 0.001098408 -0.000976873 -0.002965136 5 6 -0.000021818 -0.001099916 -0.001263002 6 6 -0.002013508 0.000168656 -0.000864400 7 6 -0.000924124 0.001068086 0.000210097 8 6 -0.000715186 0.000940310 0.002521592 9 1 -0.000425797 -0.000602145 -0.000563284 10 1 0.000439911 -0.000319180 -0.000009347 11 1 0.000448839 -0.000052302 0.000266606 12 1 0.000222140 0.000297947 0.000390388 13 1 -0.000893026 0.000582654 0.000249402 14 6 0.001681732 -0.001989640 0.000385742 15 1 0.000056104 -0.000006682 0.000881621 16 1 -0.000220621 0.000821830 -0.000217851 17 1 -0.000656238 0.000171154 -0.000222326 18 1 0.000957646 -0.001211314 -0.000837519 19 6 -0.000478209 -0.000509903 0.000742650 20 1 0.000689634 0.000121181 0.000178095 21 1 0.000249532 0.000167965 -0.000558698 22 1 -0.000217341 0.000464716 -0.000031735 23 1 0.000701270 -0.000289134 -0.000416241 24 1 -0.000573872 0.000044202 -0.000282420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965136 RMS 0.000959761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775334 RMS 0.000593844 Search for a local minimum. Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.01D-03 DEPred=-7.26D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.4270D+00 7.1959D-01 Trust test= 1.39D+00 RLast= 2.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00240 0.00292 0.00546 0.02313 Eigenvalues --- 0.02753 0.02788 0.02798 0.02837 0.02868 Eigenvalues --- 0.02874 0.02882 0.02893 0.03416 0.03554 Eigenvalues --- 0.04705 0.05140 0.05210 0.05783 0.05825 Eigenvalues --- 0.05951 0.05999 0.08530 0.12234 0.15874 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16050 0.16059 Eigenvalues --- 0.17704 0.19680 0.21946 0.22009 0.22119 Eigenvalues --- 0.22256 0.25256 0.28884 0.29833 0.30506 Eigenvalues --- 0.31942 0.32065 0.32105 0.32114 0.32148 Eigenvalues --- 0.32197 0.32238 0.32404 0.33208 0.33214 Eigenvalues --- 0.33263 0.33467 0.33562 0.36029 0.47921 Eigenvalues --- 0.50309 0.53526 0.55270 0.56834 0.57255 Eigenvalues --- 0.66549 RFO step: Lambda=-1.32417762D-03 EMin= 2.12564853D-03 Quartic linear search produced a step of 0.86047. Iteration 1 RMS(Cart)= 0.14018573 RMS(Int)= 0.00579184 Iteration 2 RMS(Cart)= 0.01174290 RMS(Int)= 0.00004408 Iteration 3 RMS(Cart)= 0.00006506 RMS(Int)= 0.00003286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91296 -0.00020 0.01341 0.00141 0.01482 2.92778 R2 2.86974 0.00020 -0.00233 -0.00124 -0.00357 2.86617 R3 2.05829 0.00074 0.00048 0.00153 0.00202 2.06031 R4 2.06460 0.00062 0.00213 0.00103 0.00316 2.06777 R5 2.84252 -0.00047 0.02077 0.00939 0.03016 2.87268 R6 2.85223 -0.00089 0.00362 -0.00560 -0.00198 2.85026 R7 1.93753 0.00059 0.01863 -0.00779 0.01083 1.94837 R8 2.63741 -0.00278 -0.00041 -0.00608 -0.00647 2.63093 R9 2.64331 -0.00208 0.00006 -0.00349 -0.00342 2.63989 R10 2.64347 -0.00099 0.00377 0.00187 0.00564 2.64911 R11 2.04350 0.00106 -0.00140 0.00317 0.00177 2.04527 R12 2.63607 -0.00134 0.00014 0.00035 0.00048 2.63655 R13 2.04929 0.00053 0.00182 0.00067 0.00248 2.05177 R14 2.64148 -0.00124 0.00064 0.00103 0.00166 2.64314 R15 2.04931 0.00052 0.00133 0.00064 0.00196 2.05127 R16 2.63624 -0.00122 0.00293 0.00080 0.00374 2.63998 R17 2.04937 0.00051 0.00180 0.00061 0.00241 2.05178 R18 2.04973 0.00090 -0.00019 0.00261 0.00242 2.05215 R19 2.05729 0.00085 0.00151 0.00200 0.00352 2.06080 R20 2.05372 0.00072 0.00020 0.00120 0.00140 2.05512 R21 2.05874 0.00065 0.00173 0.00095 0.00269 2.06143 R22 2.06392 0.00072 0.00091 0.00176 0.00267 2.06660 R23 2.06646 0.00056 0.00181 0.00098 0.00279 2.06925 R24 2.06484 0.00048 0.00003 0.00049 0.00052 2.06536 A1 1.98481 -0.00121 0.00258 -0.00793 -0.00541 1.97941 A2 1.84771 0.00054 -0.00088 -0.00615 -0.00713 1.84058 A3 1.83447 0.00054 0.00265 0.00058 0.00324 1.83771 A4 1.94651 0.00001 -0.00586 -0.00268 -0.00862 1.93789 A5 1.95711 0.00026 -0.00003 0.00738 0.00735 1.96446 A6 1.88525 -0.00007 0.00201 0.00906 0.01110 1.89635 A7 1.98137 -0.00062 -0.00062 -0.01176 -0.01248 1.96889 A8 1.93200 0.00108 0.00235 0.01027 0.01255 1.94455 A9 1.84038 0.00002 -0.00224 0.00710 0.00467 1.84505 A10 2.01098 -0.00050 0.01032 -0.00928 0.00109 2.01207 A11 1.84983 -0.00002 -0.00905 -0.00408 -0.01312 1.83671 A12 1.83219 0.00009 -0.00280 0.01050 0.00767 1.83986 A13 2.11684 -0.00051 0.00504 -0.00550 -0.00047 2.11637 A14 2.05004 -0.00039 -0.00986 -0.00763 -0.01751 2.03254 A15 2.11544 0.00090 0.00462 0.01348 0.01811 2.13355 A16 2.07463 -0.00032 -0.00377 -0.00800 -0.01177 2.06286 A17 2.13375 -0.00009 0.00277 -0.00045 0.00231 2.13606 A18 2.07479 0.00040 0.00099 0.00845 0.00943 2.08421 A19 2.10512 -0.00019 0.00089 -0.00053 0.00033 2.10545 A20 2.07671 0.00021 0.00035 0.00039 0.00074 2.07746 A21 2.10135 -0.00002 -0.00123 0.00014 -0.00109 2.10026 A22 2.09066 0.00019 0.00095 0.00383 0.00476 2.09542 A23 2.09662 -0.00010 -0.00038 -0.00191 -0.00228 2.09435 A24 2.09589 -0.00009 -0.00058 -0.00192 -0.00249 2.09340 A25 2.10072 -0.00040 -0.00043 -0.00221 -0.00266 2.09806 A26 2.10214 0.00002 -0.00113 0.00013 -0.00100 2.10114 A27 2.08032 0.00038 0.00157 0.00207 0.00365 2.08396 A28 2.07971 -0.00018 -0.00230 -0.00656 -0.00884 2.07086 A29 2.12283 -0.00012 0.00003 -0.00063 -0.00061 2.12223 A30 2.08050 0.00030 0.00228 0.00717 0.00944 2.08995 A31 1.90089 -0.00007 0.00034 -0.00371 -0.00337 1.89752 A32 1.90787 0.00046 0.00024 0.00160 0.00184 1.90971 A33 1.87959 0.00032 -0.00056 0.00029 -0.00027 1.87932 A34 1.92886 -0.00018 0.00043 -0.00123 -0.00079 1.92806 A35 1.92039 -0.00006 0.00121 0.00577 0.00698 1.92737 A36 1.92536 -0.00045 -0.00166 -0.00272 -0.00439 1.92098 A37 1.95219 -0.00006 -0.00205 -0.00168 -0.00374 1.94845 A38 1.87848 0.00033 -0.00141 -0.00034 -0.00176 1.87671 A39 1.96649 0.00020 0.00206 0.00329 0.00535 1.97184 A40 1.88338 -0.00021 -0.00036 -0.00214 -0.00252 1.88086 A41 1.90766 -0.00007 0.00312 0.00142 0.00454 1.91220 A42 1.87185 -0.00021 -0.00154 -0.00079 -0.00233 1.86953 D1 -1.11405 0.00008 -0.03282 0.00624 -0.02658 -1.14063 D2 1.17921 -0.00019 -0.01682 -0.00786 -0.02474 1.15448 D3 -3.13147 0.00041 -0.02017 0.01284 -0.00732 -3.13879 D4 1.02905 -0.00028 -0.03921 -0.00639 -0.04556 0.98349 D5 -2.96088 -0.00055 -0.02320 -0.02049 -0.04372 -3.00459 D6 -0.98837 0.00006 -0.02655 0.00022 -0.02630 -1.01467 D7 3.02206 0.00011 -0.03617 0.00143 -0.03474 2.98732 D8 -0.96786 -0.00016 -0.02017 -0.01267 -0.03289 -1.00075 D9 1.00464 0.00045 -0.02352 0.00803 -0.01547 0.98917 D10 1.03326 -0.00007 -0.01002 -0.01858 -0.02858 1.00468 D11 3.09912 -0.00015 -0.01254 -0.02238 -0.03489 3.06423 D12 -1.12405 -0.00008 -0.01414 -0.02166 -0.03578 -1.15983 D13 -1.05462 0.00007 -0.00641 -0.00305 -0.00949 -1.06411 D14 1.01124 -0.00001 -0.00893 -0.00685 -0.01580 0.99544 D15 3.07126 0.00006 -0.01053 -0.00613 -0.01669 3.05457 D16 3.11163 -0.00004 -0.00478 -0.01807 -0.02285 3.08878 D17 -1.10569 -0.00012 -0.00730 -0.02187 -0.02917 -1.13486 D18 0.95433 -0.00005 -0.00890 -0.02115 -0.03005 0.92427 D19 2.20301 -0.00105 -0.06153 -0.14677 -0.20833 1.99468 D20 -0.98274 -0.00086 -0.06693 -0.13725 -0.20424 -1.18697 D21 -0.05074 -0.00154 -0.07394 -0.14163 -0.21558 -0.26632 D22 3.04671 -0.00135 -0.07934 -0.13211 -0.21149 2.83521 D23 -2.06835 -0.00137 -0.07021 -0.14684 -0.21697 -2.28532 D24 1.02909 -0.00118 -0.07561 -0.13732 -0.21288 0.81622 D25 2.97172 0.00042 0.01213 0.06152 0.07364 3.04536 D26 -1.20243 0.00044 0.01301 0.05872 0.07172 -1.13070 D27 0.88960 0.00034 0.01081 0.05653 0.06733 0.95693 D28 -1.03366 0.00009 0.02254 0.04610 0.06867 -0.96499 D29 1.07537 0.00011 0.02343 0.04330 0.06675 1.14213 D30 -3.11579 0.00002 0.02123 0.04111 0.06236 -3.05342 D31 0.99402 -0.00014 0.01513 0.04308 0.05819 1.05221 D32 3.10305 -0.00012 0.01601 0.04028 0.05627 -3.12386 D33 -1.08811 -0.00021 0.01382 0.03809 0.05188 -1.03622 D34 3.11062 0.00019 0.00041 0.00934 0.00974 3.12036 D35 -0.03799 0.00017 -0.00356 0.00881 0.00527 -0.03272 D36 0.01483 0.00003 0.00633 0.00001 0.00634 0.02117 D37 -3.13377 0.00001 0.00235 -0.00051 0.00187 -3.13190 D38 -3.11015 -0.00018 0.00027 -0.00886 -0.00861 -3.11876 D39 0.01324 -0.00019 0.00084 -0.00984 -0.00902 0.00422 D40 -0.01267 -0.00003 -0.00512 0.00015 -0.00499 -0.01766 D41 3.11072 -0.00003 -0.00454 -0.00083 -0.00540 3.10533 D42 -0.00653 -0.00002 -0.00435 -0.00072 -0.00503 -0.01155 D43 3.13773 0.00000 -0.00236 0.00063 -0.00169 3.13603 D44 -3.14135 -0.00000 -0.00052 -0.00018 -0.00066 3.14117 D45 0.00291 0.00002 0.00148 0.00117 0.00267 0.00558 D46 -0.00372 0.00002 0.00126 0.00140 0.00269 -0.00104 D47 -3.14043 0.00005 0.00240 0.00243 0.00482 -3.13561 D48 3.13517 -0.00000 -0.00076 0.00003 -0.00069 3.13448 D49 -0.00154 0.00002 0.00037 0.00106 0.00145 -0.00009 D50 0.00596 -0.00002 0.00000 -0.00121 -0.00123 0.00473 D51 -3.13214 0.00003 0.00084 0.00119 0.00199 -3.13015 D52 -3.14052 -0.00005 -0.00113 -0.00225 -0.00336 3.13931 D53 0.00457 0.00000 -0.00030 0.00016 -0.00015 0.00443 D54 0.00212 0.00002 0.00187 0.00038 0.00220 0.00432 D55 -3.12173 0.00003 0.00133 0.00141 0.00271 -3.11902 D56 3.14025 -0.00003 0.00104 -0.00200 -0.00099 3.13927 D57 0.01641 -0.00002 0.00050 -0.00097 -0.00048 0.01593 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.453693 0.001800 NO RMS Displacement 0.147905 0.001200 NO Predicted change in Energy=-1.027953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059256 0.156625 -0.086848 2 7 0 -0.011003 -0.061790 1.445384 3 6 0 1.356307 -0.027551 2.108840 4 6 0 1.698247 0.979334 3.007486 5 6 0 2.967245 0.934038 3.601437 6 6 0 3.853610 -0.102301 3.306568 7 6 0 3.480059 -1.110396 2.411841 8 6 0 2.221715 -1.081453 1.805719 9 1 0 1.931433 -1.879160 1.128453 10 1 0 4.161568 -1.925076 2.186661 11 1 0 4.831613 -0.130213 3.776686 12 1 0 3.250039 1.715325 4.300346 13 1 0 1.026202 1.792113 3.250666 14 6 0 -1.057195 0.820102 2.079964 15 1 0 -1.138333 0.562230 3.136455 16 1 0 -0.770081 1.862599 1.963893 17 1 0 -2.002498 0.633117 1.568671 18 1 0 -0.350782 -1.026610 1.574614 19 6 0 0.549003 1.538103 -0.476829 20 1 0 1.536772 1.749012 -0.057567 21 1 0 0.637416 1.560786 -1.568020 22 1 0 -0.145928 2.332775 -0.193831 23 1 0 0.731237 -0.616567 -0.460075 24 1 0 -0.950450 -0.049991 -0.454418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.549315 0.000000 3 C 2.556816 1.520159 0.000000 4 C 3.596949 2.538825 1.392230 0.000000 5 C 4.760695 3.809225 2.397419 1.401851 0.000000 6 C 5.097003 4.289625 2.770679 2.430015 1.395202 7 C 4.421615 3.771090 2.403057 2.810092 2.420295 8 C 3.129037 2.480843 1.396970 2.442357 2.800469 9 H 3.020997 2.678868 2.172644 3.428720 3.886211 10 H 5.131402 4.629435 3.387646 3.895806 3.406249 11 H 6.146915 5.374996 3.856164 3.411854 2.153883 12 H 5.644299 4.684372 3.380316 2.149705 1.085752 13 H 3.840417 2.787794 2.173457 1.082309 2.151042 14 C 2.526210 1.508292 2.558191 2.911719 4.303949 15 H 3.462429 2.126028 2.761714 2.869981 4.148520 16 H 2.793507 2.132680 2.848719 2.821681 4.184660 17 H 2.686748 2.112853 3.465521 3.985669 5.377828 18 H 2.080537 1.031032 2.048822 3.205534 4.354476 19 C 1.516713 2.562844 3.128689 3.711257 4.779648 20 H 2.172465 2.816642 2.807501 3.164337 4.012324 21 H 2.121275 3.483361 4.069265 4.732726 5.704752 22 H 2.188418 2.905026 3.623554 3.934617 5.104152 23 H 1.090267 2.118837 2.708686 3.937764 4.888762 24 H 1.094214 2.119422 3.448467 4.478826 5.724212 6 7 8 9 10 6 C 0.000000 7 C 1.398690 0.000000 8 C 2.423710 1.397015 0.000000 9 H 3.405316 2.153212 1.085950 0.000000 10 H 2.161375 1.085755 2.149383 2.468889 0.000000 11 H 1.085486 2.156446 3.406044 4.299185 2.489713 12 H 2.157697 3.406474 3.886205 4.971916 4.307096 13 H 3.403846 3.892249 3.431401 4.336067 4.977964 14 C 5.145036 4.942027 3.800312 4.138029 5.897701 15 H 5.038853 4.965107 3.970198 4.406349 5.931083 16 H 5.200204 5.206058 4.200393 4.690084 6.222320 17 H 6.152652 5.814568 4.565076 4.688404 6.702385 18 H 4.640143 3.922157 2.583439 2.476773 4.641460 19 C 5.284453 4.893878 3.856172 4.020662 5.669075 20 H 4.484696 4.248594 3.457241 3.837451 5.042324 21 H 6.072180 5.572712 4.568757 4.558363 6.218401 22 H 5.846255 5.638505 4.610953 4.878961 6.507731 23 H 4.919481 4.005969 2.751630 2.357548 4.525989 24 H 6.101372 5.382314 4.029238 3.762524 6.051774 11 12 13 14 15 11 H 0.000000 12 H 2.486284 0.000000 13 H 4.295718 2.460321 0.000000 14 C 6.201614 4.927858 2.579901 0.000000 15 H 6.043975 4.684238 2.492161 1.090529 0.000000 16 H 6.215826 4.652103 2.210743 1.087524 1.789266 17 H 7.222401 6.018502 3.653135 1.090862 1.791578 18 H 5.701743 5.283346 3.556745 2.040770 2.363048 19 C 6.262301 5.490756 3.766491 3.103641 4.105515 20 H 5.393418 4.682715 3.347677 3.487202 4.332022 21 H 7.001189 6.425527 4.839876 4.090000 5.126644 22 H 6.826949 5.666698 3.678418 2.879016 3.900065 23 H 5.916060 5.868876 4.433773 3.422617 4.221360 24 H 7.165258 6.585456 4.585646 2.681706 3.647531 16 17 18 19 20 16 H 0.000000 17 H 1.785127 0.000000 18 H 2.945315 2.341558 0.000000 19 C 2.793278 3.393114 3.405258 0.000000 20 H 3.069327 4.051703 3.732419 1.093595 0.000000 21 H 3.813993 4.203396 4.188950 1.095002 1.767976 22 H 2.294865 3.072800 3.801951 1.092942 1.786289 23 H 3.778338 3.626407 2.340696 2.162428 2.531179 24 H 3.088489 2.380405 2.330312 2.184240 3.095186 21 22 23 24 21 H 0.000000 22 H 1.760111 0.000000 23 H 2.444834 3.088515 0.000000 24 H 2.521117 2.528386 1.774573 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.116466 -0.961118 0.015287 2 7 0 1.264925 0.080390 -0.753163 3 6 0 -0.197816 0.066254 -0.339556 4 6 0 -0.776934 1.156057 0.304847 5 6 0 -2.137641 1.084283 0.634260 6 6 0 -2.888996 -0.045670 0.309820 7 6 0 -2.287003 -1.121112 -0.351514 8 6 0 -0.931243 -1.071459 -0.684833 9 1 0 -0.476472 -1.901728 -1.216927 10 1 0 -2.869149 -1.998620 -0.615994 11 1 0 -3.943250 -0.087967 0.564847 12 1 0 -2.601907 1.924402 1.141718 13 1 0 -0.212902 2.042221 0.565564 14 6 0 1.921823 1.438118 -0.751212 15 1 0 1.339389 2.109631 -1.382952 16 1 0 1.966004 1.816932 0.267246 17 1 0 2.930068 1.318857 -1.150209 18 1 0 1.271071 -0.225636 -1.737713 19 6 0 2.220652 -0.675987 1.501309 20 1 0 1.235075 -0.627994 1.972781 21 1 0 2.769732 -1.505698 1.958604 22 1 0 2.776939 0.238465 1.722317 23 1 0 1.633752 -1.921758 -0.165933 24 1 0 3.091326 -0.960037 -0.481655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3865532 0.8867003 0.8091881 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 528.4931753436 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.76D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998640 0.050999 -0.004803 0.009730 Ang= 5.98 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.904365744 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0103 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 -0.000203175 -0.000948342 0.004055386 2 7 0.004332096 -0.001150817 0.000681868 3 6 -0.008579786 -0.002321206 -0.001906259 4 6 0.004381025 -0.001051466 -0.001857270 5 6 -0.001797148 -0.000180375 -0.000840199 6 6 -0.001293265 -0.000148671 -0.000854105 7 6 -0.001458662 0.000626384 -0.000498062 8 6 0.001926758 0.002304175 0.003394989 9 1 -0.000462430 -0.000224699 -0.000683403 10 1 -0.000258500 0.000260849 0.000163567 11 1 -0.000164006 0.000035106 -0.000082868 12 1 -0.000019792 -0.000315590 -0.000212378 13 1 -0.000533499 0.000227191 0.000219960 14 6 0.001891900 -0.002266570 0.000261933 15 1 -0.000048447 0.000246599 -0.000196016 16 1 -0.000482271 0.000143111 -0.000019596 17 1 -0.000165437 0.000336217 0.000303116 18 1 0.002187502 0.003906030 -0.001612333 19 6 0.000133956 0.000181046 -0.000820323 20 1 -0.000137276 0.000351303 -0.000178245 21 1 0.000211436 0.000297824 0.000310984 22 1 -0.000022360 0.000223214 0.000248149 23 1 0.000150378 -0.000856799 0.000115227 24 1 0.000411002 0.000325484 0.000005878 ------------------------------------------------------------------- Cartesian Forces: Max 0.008579786 RMS 0.001706974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008825250 RMS 0.001140203 Search for a local minimum. Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.24D-03 DEPred=-1.03D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 1.4270D+00 1.7102D+00 Trust test= 1.21D+00 RLast= 5.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00240 0.00293 0.00353 0.02344 Eigenvalues --- 0.02753 0.02795 0.02801 0.02837 0.02868 Eigenvalues --- 0.02873 0.02883 0.02893 0.03477 0.03592 Eigenvalues --- 0.04748 0.05055 0.05178 0.05793 0.05846 Eigenvalues --- 0.05955 0.06119 0.08464 0.12236 0.15907 Eigenvalues --- 0.15980 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16041 0.16062 Eigenvalues --- 0.17824 0.19602 0.21974 0.22002 0.22073 Eigenvalues --- 0.23139 0.25570 0.28904 0.29904 0.30419 Eigenvalues --- 0.31947 0.32080 0.32107 0.32113 0.32141 Eigenvalues --- 0.32198 0.32247 0.32478 0.33211 0.33224 Eigenvalues --- 0.33268 0.33463 0.33614 0.36023 0.49653 Eigenvalues --- 0.50413 0.55245 0.55479 0.57255 0.59593 Eigenvalues --- 0.68306 RFO step: Lambda=-7.49580759D-04 EMin= 1.93599761D-03 Quartic linear search produced a step of 0.45450. Iteration 1 RMS(Cart)= 0.11883351 RMS(Int)= 0.00347141 Iteration 2 RMS(Cart)= 0.00602206 RMS(Int)= 0.00004581 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00004516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92778 -0.00373 0.00673 -0.00832 -0.00158 2.92620 R2 2.86617 0.00113 -0.00162 0.00379 0.00217 2.86834 R3 2.06031 0.00066 0.00092 0.00228 0.00320 2.06350 R4 2.06777 -0.00044 0.00144 -0.00123 0.00021 2.06798 R5 2.87268 -0.00883 0.01371 -0.01361 0.00010 2.87278 R6 2.85026 -0.00158 -0.00090 -0.00420 -0.00509 2.84516 R7 1.94837 -0.00458 0.00492 -0.00798 -0.00306 1.94531 R8 2.63093 -0.00161 -0.00294 -0.00232 -0.00524 2.62569 R9 2.63989 -0.00217 -0.00155 -0.00385 -0.00539 2.63450 R10 2.64911 -0.00288 0.00256 -0.00367 -0.00111 2.64801 R11 2.04527 0.00055 0.00080 0.00041 0.00121 2.04648 R12 2.63655 -0.00135 0.00022 -0.00192 -0.00172 2.63483 R13 2.05177 -0.00037 0.00113 -0.00086 0.00026 2.05204 R14 2.64314 -0.00163 0.00075 -0.00234 -0.00160 2.64154 R15 2.05127 -0.00018 0.00089 -0.00040 0.00049 2.05177 R16 2.63998 -0.00264 0.00170 -0.00354 -0.00184 2.63814 R17 2.05178 -0.00039 0.00109 -0.00095 0.00014 2.05192 R18 2.05215 0.00072 0.00110 0.00206 0.00316 2.05531 R19 2.06080 -0.00024 0.00160 -0.00101 0.00059 2.06139 R20 2.05512 0.00001 0.00064 -0.00065 -0.00001 2.05511 R21 2.06143 -0.00006 0.00122 0.00018 0.00140 2.06283 R22 2.06660 -0.00012 0.00121 -0.00074 0.00048 2.06707 R23 2.06925 -0.00029 0.00127 -0.00069 0.00057 2.06983 R24 2.06536 0.00024 0.00024 0.00049 0.00073 2.06609 A1 1.97941 0.00009 -0.00246 0.00430 0.00182 1.98123 A2 1.84058 -0.00040 -0.00324 -0.00485 -0.00814 1.83245 A3 1.83771 0.00018 0.00147 0.00073 0.00221 1.83992 A4 1.93789 0.00045 -0.00392 0.00414 0.00018 1.93807 A5 1.96446 -0.00032 0.00334 -0.00466 -0.00132 1.96315 A6 1.89635 -0.00002 0.00505 0.00005 0.00512 1.90147 A7 1.96889 -0.00072 -0.00567 -0.00330 -0.00912 1.95977 A8 1.94455 0.00140 0.00570 0.01065 0.01634 1.96089 A9 1.84505 -0.00034 0.00212 -0.00673 -0.00482 1.84023 A10 2.01207 -0.00053 0.00050 0.00568 0.00621 2.01828 A11 1.83671 0.00023 -0.00596 -0.00703 -0.01305 1.82366 A12 1.83986 -0.00008 0.00348 -0.00178 0.00171 1.84157 A13 2.11637 0.00034 -0.00021 0.00641 0.00606 2.12243 A14 2.03254 0.00039 -0.00796 -0.00315 -0.01125 2.02129 A15 2.13355 -0.00071 0.00823 -0.00234 0.00584 2.13939 A16 2.06286 0.00064 -0.00535 0.00185 -0.00347 2.05938 A17 2.13606 -0.00046 0.00105 -0.00107 -0.00004 2.13602 A18 2.08421 -0.00017 0.00428 -0.00072 0.00355 2.08776 A19 2.10545 -0.00031 0.00015 -0.00099 -0.00085 2.10460 A20 2.07746 0.00025 0.00034 0.00154 0.00188 2.07934 A21 2.10026 0.00006 -0.00049 -0.00054 -0.00103 2.09924 A22 2.09542 -0.00002 0.00216 0.00048 0.00262 2.09803 A23 2.09435 -0.00001 -0.00104 -0.00037 -0.00139 2.09296 A24 2.09340 0.00003 -0.00113 -0.00010 -0.00122 2.09218 A25 2.09806 -0.00027 -0.00121 -0.00148 -0.00269 2.09537 A26 2.10114 0.00011 -0.00045 0.00005 -0.00040 2.10074 A27 2.08396 0.00016 0.00166 0.00142 0.00308 2.08705 A28 2.07086 0.00067 -0.00402 0.00266 -0.00132 2.06954 A29 2.12223 -0.00075 -0.00028 -0.00515 -0.00545 2.11678 A30 2.08995 0.00008 0.00429 0.00258 0.00685 2.09680 A31 1.89752 0.00010 -0.00153 0.00117 -0.00036 1.89716 A32 1.90971 0.00049 0.00084 0.00347 0.00431 1.91401 A33 1.87932 0.00058 -0.00012 0.00361 0.00349 1.88281 A34 1.92806 -0.00027 -0.00036 -0.00147 -0.00183 1.92623 A35 1.92737 -0.00031 0.00317 -0.00167 0.00150 1.92887 A36 1.92098 -0.00054 -0.00199 -0.00485 -0.00685 1.91413 A37 1.94845 0.00045 -0.00170 0.00222 0.00052 1.94897 A38 1.87671 0.00049 -0.00080 0.00364 0.00284 1.87955 A39 1.97184 -0.00014 0.00243 -0.00070 0.00173 1.97356 A40 1.88086 -0.00041 -0.00115 -0.00247 -0.00363 1.87724 A41 1.91220 -0.00030 0.00206 -0.00207 -0.00001 1.91219 A42 1.86953 -0.00011 -0.00106 -0.00072 -0.00178 1.86775 D1 -1.14063 -0.00021 -0.01208 -0.01238 -0.02443 -1.16506 D2 1.15448 -0.00032 -0.01124 0.00233 -0.00894 1.14553 D3 -3.13879 0.00008 -0.00332 0.00165 -0.00169 -3.14048 D4 0.98349 0.00013 -0.02071 -0.00799 -0.02865 0.95483 D5 -3.00459 0.00002 -0.01987 0.00672 -0.01317 -3.01776 D6 -1.01467 0.00041 -0.01195 0.00603 -0.00592 -1.02059 D7 2.98732 0.00001 -0.01579 -0.00970 -0.02546 2.96187 D8 -1.00075 -0.00010 -0.01495 0.00501 -0.00997 -1.01072 D9 0.98917 0.00029 -0.00703 0.00432 -0.00272 0.98645 D10 1.00468 -0.00013 -0.01299 0.00522 -0.00776 0.99692 D11 3.06423 -0.00007 -0.01586 0.00572 -0.01013 3.05410 D12 -1.15983 0.00003 -0.01626 0.00678 -0.00947 -1.16930 D13 -1.06411 0.00001 -0.00431 0.00563 0.00131 -1.06280 D14 0.99544 0.00007 -0.00718 0.00613 -0.00106 0.99438 D15 3.05457 0.00017 -0.00759 0.00719 -0.00040 3.05417 D16 3.08878 -0.00007 -0.01039 0.00587 -0.00452 3.08426 D17 -1.13486 -0.00001 -0.01326 0.00637 -0.00689 -1.14175 D18 0.92427 0.00009 -0.01366 0.00743 -0.00623 0.91804 D19 1.99468 -0.00056 -0.09468 -0.08330 -0.17802 1.81666 D20 -1.18697 -0.00003 -0.09283 -0.05814 -0.15110 -1.33807 D21 -0.26632 -0.00140 -0.09798 -0.10087 -0.19879 -0.46511 D22 2.83521 -0.00087 -0.09612 -0.07571 -0.17187 2.66334 D23 -2.28532 -0.00118 -0.09861 -0.09709 -0.19559 -2.48090 D24 0.81622 -0.00065 -0.09675 -0.07193 -0.16867 0.64755 D25 3.04536 0.00021 0.03347 0.01175 0.04519 3.09055 D26 -1.13070 0.00023 0.03260 0.01277 0.04533 -1.08537 D27 0.95693 0.00019 0.03060 0.01103 0.04159 0.99852 D28 -0.96499 0.00003 0.03121 0.02233 0.05359 -0.91140 D29 1.14213 0.00005 0.03034 0.02335 0.05374 1.19587 D30 -3.05342 0.00001 0.02834 0.02160 0.05000 -3.00342 D31 1.05221 -0.00002 0.02645 0.01556 0.04199 1.09420 D32 -3.12386 0.00000 0.02558 0.01658 0.04213 -3.08173 D33 -1.03622 -0.00003 0.02358 0.01483 0.03839 -0.99783 D34 3.12036 0.00032 0.00443 0.01539 0.01997 3.14033 D35 -0.03272 0.00049 0.00239 0.02150 0.02403 -0.00869 D36 0.02117 -0.00027 0.00288 -0.01124 -0.00840 0.01278 D37 -3.13190 -0.00010 0.00085 -0.00513 -0.00434 -3.13624 D38 -3.11876 -0.00035 -0.00391 -0.01657 -0.02038 -3.13915 D39 0.00422 -0.00023 -0.00410 -0.01067 -0.01471 -0.01049 D40 -0.01766 0.00021 -0.00227 0.00907 0.00682 -0.01084 D41 3.10533 0.00034 -0.00245 0.01498 0.01249 3.11782 D42 -0.01155 0.00017 -0.00228 0.00644 0.00419 -0.00736 D43 3.13603 0.00011 -0.00077 0.00466 0.00390 3.13993 D44 3.14117 0.00000 -0.00030 0.00052 0.00027 3.14145 D45 0.00558 -0.00005 0.00121 -0.00126 -0.00002 0.00556 D46 -0.00104 -0.00002 0.00122 0.00021 0.00142 0.00039 D47 -3.13561 -0.00005 0.00219 -0.00175 0.00043 -3.13518 D48 3.13448 0.00004 -0.00031 0.00201 0.00173 3.13621 D49 -0.00009 -0.00000 0.00066 0.00006 0.00073 0.00064 D50 0.00473 -0.00005 -0.00056 -0.00248 -0.00305 0.00167 D51 -3.13015 -0.00004 0.00090 -0.00274 -0.00185 -3.13200 D52 3.13931 -0.00001 -0.00153 -0.00052 -0.00206 3.13725 D53 0.00443 -0.00001 -0.00007 -0.00079 -0.00085 0.00357 D54 0.00432 -0.00004 0.00100 -0.00199 -0.00098 0.00334 D55 -3.11902 -0.00015 0.00123 -0.00770 -0.00645 -3.12547 D56 3.13927 -0.00004 -0.00045 -0.00173 -0.00219 3.13708 D57 0.01593 -0.00016 -0.00022 -0.00744 -0.00766 0.00827 Item Value Threshold Converged? Maximum Force 0.008825 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.388942 0.001800 NO RMS Displacement 0.119408 0.001200 NO Predicted change in Energy=-6.141009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098644 0.213895 -0.099016 2 7 0 0.001099 -0.077842 1.418599 3 6 0 1.359055 -0.041943 2.101026 4 6 0 1.750844 1.034849 2.886906 5 6 0 3.018748 0.988128 3.481701 6 6 0 3.851202 -0.114169 3.291933 7 6 0 3.427891 -1.187664 2.503025 8 6 0 2.169123 -1.158618 1.900040 9 1 0 1.832376 -1.999660 1.298236 10 1 0 4.070534 -2.051267 2.360801 11 1 0 4.829148 -0.141656 3.762799 12 1 0 3.344452 1.820452 4.098397 13 1 0 1.117042 1.898638 3.044847 14 6 0 -1.085167 0.722382 2.086794 15 1 0 -1.136115 0.433835 3.137546 16 1 0 -0.866366 1.783782 1.995982 17 1 0 -2.026372 0.496710 1.582012 18 1 0 -0.297169 -1.060500 1.490116 19 6 0 0.532425 1.633447 -0.416198 20 1 0 1.495284 1.873847 0.043815 21 1 0 0.656919 1.708720 -1.501799 22 1 0 -0.208964 2.382956 -0.126475 23 1 0 0.820703 -0.511163 -0.480194 24 1 0 -0.889886 -0.022109 -0.504801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.548478 0.000000 3 C 2.548387 1.520210 0.000000 4 C 3.509909 2.540789 1.389455 0.000000 5 C 4.684867 3.807740 2.392047 1.401266 0.000000 6 C 5.068320 4.281821 2.763020 2.428126 1.394292 7 C 4.451839 3.761726 2.398825 2.810590 2.420594 8 C 3.188558 2.469856 1.394119 2.441343 2.798576 9 H 3.139740 2.657337 2.168216 3.426188 3.886113 10 H 5.192068 4.619788 3.384817 3.896390 3.405964 11 H 6.117002 5.367439 3.848764 3.409884 2.152435 12 H 5.543877 4.686454 3.376360 2.150458 1.085892 13 H 3.709362 2.792218 2.171456 1.082950 2.153219 14 C 2.537269 1.505596 2.560979 2.963236 4.342637 15 H 3.471072 2.123641 2.743467 2.959488 4.205778 16 H 2.790126 2.133427 2.880417 2.864338 4.234918 17 H 2.724249 2.113635 3.467078 4.032331 5.413274 18 H 2.075113 1.029415 2.038074 3.245900 4.377053 19 C 1.517859 2.564624 3.134751 3.571184 4.668174 20 H 2.174039 2.816329 2.814414 2.975297 3.863224 21 H 2.124611 3.485775 4.066714 4.572909 5.561722 22 H 2.190936 2.913230 3.646996 3.839102 5.038115 23 H 1.091959 2.113038 2.678187 3.820036 4.772409 24 H 1.094326 2.120478 3.442159 4.426543 5.673640 6 7 8 9 10 6 C 0.000000 7 C 1.397841 0.000000 8 C 2.420254 1.396041 0.000000 9 H 3.406695 2.157898 1.087621 0.000000 10 H 2.160431 1.085830 2.150462 2.478116 0.000000 11 H 1.085748 2.155154 3.402913 4.301965 2.487511 12 H 2.156372 3.406015 3.884460 4.971975 4.305420 13 H 3.404126 3.893437 3.429908 4.331175 4.979234 14 C 5.149749 4.918253 3.763434 4.067357 5.860841 15 H 5.019709 4.884877 3.871941 4.256395 5.821362 16 H 5.247586 5.246639 4.228606 4.699414 6.262082 17 H 6.151657 5.782245 4.521441 4.604598 6.653642 18 H 4.620722 3.862412 2.502051 2.335337 4.562514 19 C 5.274342 4.986406 3.979870 4.222395 5.814383 20 H 4.478039 4.376703 3.618767 4.085493 5.235155 21 H 6.042039 5.666210 4.699031 4.793117 6.380434 22 H 5.865672 5.735007 4.722796 5.040257 6.645523 23 H 4.854943 4.019288 2.811218 2.530201 4.583074 24 H 6.074667 5.389687 4.053695 3.817375 6.077410 11 12 13 14 15 11 H 0.000000 12 H 2.483307 0.000000 13 H 4.296276 2.465246 0.000000 14 C 6.207630 4.987367 2.674167 0.000000 15 H 6.025487 4.787633 2.689045 1.090841 0.000000 16 H 6.266405 4.706642 2.246601 1.087516 1.788377 17 H 7.222291 6.077025 3.739831 1.091604 1.793376 18 H 5.682296 5.325826 3.629556 2.038537 2.377161 19 C 6.251147 5.322033 3.520075 3.116346 4.105142 20 H 5.385884 4.456670 3.024875 3.486884 4.309184 21 H 6.967595 6.212689 4.573813 4.109224 5.134572 22 H 6.847094 5.549119 3.471331 2.902378 3.913121 23 H 5.848689 5.724442 4.280288 3.426864 4.220213 24 H 7.136810 6.520282 4.507441 2.703473 3.679022 16 17 18 19 20 16 H 0.000000 17 H 1.781443 0.000000 18 H 2.944457 2.328839 0.000000 19 C 2.792459 3.439833 3.402883 0.000000 20 H 3.065364 4.082232 3.730291 1.093847 0.000000 21 H 3.815822 4.263673 4.186935 1.095306 1.766082 22 H 2.301306 3.127271 3.805067 1.093326 1.786800 23 H 3.774178 3.657094 2.330994 2.164844 2.533361 24 H 3.084755 2.432193 2.325782 2.184418 3.095911 21 22 23 24 21 H 0.000000 22 H 1.759506 0.000000 23 H 2.449160 3.092128 0.000000 24 H 2.526337 2.528067 1.779295 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.086906 -0.958531 0.231783 2 7 0 1.260385 -0.098165 -0.755342 3 6 0 -0.201525 -0.000005 -0.350100 4 6 0 -0.719631 1.149264 0.234135 5 6 0 -2.078425 1.157889 0.576409 6 6 0 -2.880178 0.044998 0.325972 7 6 0 -2.334351 -1.095063 -0.270931 8 6 0 -0.982174 -1.123817 -0.616941 9 1 0 -0.559471 -2.004507 -1.095089 10 1 0 -2.958395 -1.959851 -0.475228 11 1 0 -3.933089 0.065640 0.590167 12 1 0 -2.502399 2.045951 1.035486 13 1 0 -0.111370 2.022309 0.435608 14 6 0 1.935411 1.207772 -1.080434 15 1 0 1.331123 1.740165 -1.816184 16 1 0 2.039301 1.801352 -0.175138 17 1 0 2.922921 0.982359 -1.487390 18 1 0 1.248063 -0.628804 -1.637366 19 6 0 2.221014 -0.337913 1.610458 20 1 0 1.244122 -0.139121 2.060642 21 1 0 2.739462 -1.059281 2.251187 22 1 0 2.817928 0.578085 1.611862 23 1 0 1.561539 -1.914506 0.281549 24 1 0 3.055291 -1.110199 -0.254814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3838328 0.8722121 0.8267854 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 528.7416998057 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.72D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996678 0.081021 -0.002857 0.007774 Ang= 9.34 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.905101843 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0103 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 -0.000091590 -0.000590163 0.003406355 2 7 0.007130769 -0.001938656 0.000862604 3 6 -0.011451963 -0.002280715 -0.003841550 4 6 0.003763631 0.000086411 -0.000270031 5 6 -0.002043138 0.000715834 -0.000309583 6 6 0.000137448 -0.000522189 -0.000352635 7 6 -0.000768574 -0.000173666 -0.000438016 8 6 0.002529358 0.001009938 0.002247594 9 1 0.000163129 0.000033065 -0.000167831 10 1 -0.000347352 0.000301040 0.000069854 11 1 -0.000274466 0.000041599 -0.000180465 12 1 -0.000163210 -0.000347180 -0.000262416 13 1 -0.000760947 0.000200458 0.000062391 14 6 0.001073411 -0.000683374 0.000470951 15 1 0.000052460 0.000148484 -0.000357633 16 1 0.000114210 0.000173498 0.000224868 17 1 0.000173370 0.000121814 0.000302147 18 1 0.001028148 0.003365134 -0.001168425 19 6 0.000370254 0.000239469 -0.000966674 20 1 -0.000348773 0.000242622 -0.000204691 21 1 -0.000054821 -0.000071902 0.000465422 22 1 -0.000055148 -0.000098717 0.000385933 23 1 -0.000582913 -0.000282230 0.000057532 24 1 0.000406707 0.000309426 -0.000035704 ------------------------------------------------------------------- Cartesian Forces: Max 0.011451963 RMS 0.001939203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009798977 RMS 0.001152687 Search for a local minimum. Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.36D-04 DEPred=-6.14D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.4000D+00 1.3928D+00 Trust test= 1.20D+00 RLast= 4.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00240 0.00266 0.00299 0.02301 Eigenvalues --- 0.02753 0.02789 0.02800 0.02837 0.02868 Eigenvalues --- 0.02873 0.02883 0.02893 0.03477 0.03569 Eigenvalues --- 0.04742 0.05033 0.05156 0.05777 0.05831 Eigenvalues --- 0.05929 0.06283 0.08474 0.12188 0.15803 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16018 0.16051 0.16070 Eigenvalues --- 0.19130 0.19735 0.21776 0.21990 0.22042 Eigenvalues --- 0.22854 0.27740 0.28987 0.29627 0.30403 Eigenvalues --- 0.31948 0.32078 0.32107 0.32116 0.32179 Eigenvalues --- 0.32241 0.32274 0.32481 0.33211 0.33226 Eigenvalues --- 0.33275 0.33447 0.33687 0.36177 0.47975 Eigenvalues --- 0.50394 0.51398 0.55252 0.56587 0.57274 Eigenvalues --- 0.63586 RFO step: Lambda=-6.67406122D-04 EMin= 2.13343043D-03 Quartic linear search produced a step of 0.48347. Iteration 1 RMS(Cart)= 0.09612042 RMS(Int)= 0.00232701 Iteration 2 RMS(Cart)= 0.00407498 RMS(Int)= 0.00003353 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00003332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92620 -0.00312 -0.00077 -0.00810 -0.00886 2.91734 R2 2.86834 0.00033 0.00105 0.00106 0.00210 2.87044 R3 2.06350 -0.00022 0.00155 -0.00032 0.00123 2.06473 R4 2.06798 -0.00042 0.00010 -0.00042 -0.00031 2.06766 R5 2.87278 -0.00980 0.00005 -0.02294 -0.02289 2.84989 R6 2.84516 -0.00086 -0.00246 -0.00190 -0.00436 2.84080 R7 1.94531 -0.00359 -0.00148 -0.00309 -0.00457 1.94074 R8 2.62569 0.00022 -0.00253 0.00031 -0.00220 2.62349 R9 2.63450 0.00005 -0.00260 -0.00014 -0.00273 2.63178 R10 2.64801 -0.00226 -0.00053 -0.00463 -0.00516 2.64284 R11 2.04648 0.00061 0.00059 0.00206 0.00264 2.04912 R12 2.63483 0.00006 -0.00083 -0.00052 -0.00137 2.63346 R13 2.05204 -0.00046 0.00013 -0.00066 -0.00053 2.05150 R14 2.64154 -0.00064 -0.00078 -0.00206 -0.00285 2.63868 R15 2.05177 -0.00033 0.00024 -0.00032 -0.00008 2.05168 R16 2.63814 -0.00150 -0.00089 -0.00297 -0.00386 2.63428 R17 2.05192 -0.00045 0.00007 -0.00064 -0.00057 2.05135 R18 2.05531 0.00002 0.00153 0.00030 0.00183 2.05714 R19 2.06139 -0.00039 0.00028 -0.00063 -0.00034 2.06105 R20 2.05511 0.00017 -0.00001 0.00117 0.00116 2.05627 R21 2.06283 -0.00031 0.00068 -0.00003 0.00065 2.06349 R22 2.06707 -0.00034 0.00023 -0.00081 -0.00058 2.06649 R23 2.06983 -0.00047 0.00028 -0.00084 -0.00057 2.06926 R24 2.06609 0.00007 0.00035 0.00064 0.00099 2.06708 A1 1.98123 0.00045 0.00088 0.00561 0.00648 1.98771 A2 1.83245 -0.00025 -0.00393 0.00280 -0.00116 1.83128 A3 1.83992 -0.00003 0.00107 -0.00002 0.00106 1.84098 A4 1.93807 0.00030 0.00009 0.00452 0.00459 1.94265 A5 1.96315 -0.00043 -0.00064 -0.00876 -0.00939 1.95376 A6 1.90147 -0.00006 0.00248 -0.00392 -0.00144 1.90004 A7 1.95977 0.00130 -0.00441 0.00871 0.00425 1.96402 A8 1.96089 0.00074 0.00790 0.00293 0.01084 1.97173 A9 1.84023 -0.00073 -0.00233 -0.00463 -0.00702 1.83321 A10 2.01828 -0.00230 0.00300 -0.01399 -0.01101 2.00728 A11 1.82366 0.00057 -0.00631 0.00568 -0.00066 1.82299 A12 1.84157 0.00047 0.00083 0.00178 0.00263 1.84420 A13 2.12243 -0.00213 0.00293 -0.00797 -0.00524 2.11719 A14 2.02129 0.00333 -0.00544 0.01474 0.00910 2.03039 A15 2.13939 -0.00120 0.00282 -0.00659 -0.00388 2.13551 A16 2.05938 0.00083 -0.00168 0.00453 0.00287 2.06226 A17 2.13602 -0.00085 -0.00002 -0.00494 -0.00500 2.13102 A18 2.08776 0.00001 0.00171 0.00047 0.00214 2.08990 A19 2.10460 -0.00013 -0.00041 -0.00076 -0.00117 2.10343 A20 2.07934 0.00004 0.00091 0.00079 0.00170 2.08103 A21 2.09924 0.00009 -0.00050 -0.00002 -0.00052 2.09872 A22 2.09803 -0.00007 0.00126 -0.00056 0.00068 2.09871 A23 2.09296 0.00002 -0.00067 0.00022 -0.00044 2.09251 A24 2.09218 0.00005 -0.00059 0.00035 -0.00023 2.09195 A25 2.09537 -0.00005 -0.00130 -0.00063 -0.00193 2.09345 A26 2.10074 0.00010 -0.00019 0.00016 -0.00004 2.10070 A27 2.08705 -0.00005 0.00149 0.00048 0.00196 2.08901 A28 2.06954 0.00061 -0.00064 0.00409 0.00348 2.07302 A29 2.11678 -0.00020 -0.00263 -0.00141 -0.00408 2.11270 A30 2.09680 -0.00040 0.00331 -0.00263 0.00065 2.09745 A31 1.89716 -0.00009 -0.00017 -0.00063 -0.00081 1.89635 A32 1.91401 0.00004 0.00208 0.00094 0.00301 1.91703 A33 1.88281 0.00030 0.00169 0.00375 0.00543 1.88824 A34 1.92623 -0.00011 -0.00089 -0.00256 -0.00344 1.92279 A35 1.92887 -0.00010 0.00072 -0.00136 -0.00064 1.92823 A36 1.91413 -0.00003 -0.00331 0.00002 -0.00330 1.91083 A37 1.94897 0.00051 0.00025 0.00362 0.00387 1.95284 A38 1.87955 -0.00002 0.00137 0.00073 0.00209 1.88164 A39 1.97356 -0.00046 0.00083 -0.00396 -0.00313 1.97044 A40 1.87724 -0.00012 -0.00175 -0.00004 -0.00180 1.87544 A41 1.91219 -0.00015 -0.00001 -0.00146 -0.00146 1.91072 A42 1.86775 0.00024 -0.00086 0.00124 0.00038 1.86813 D1 -1.16506 0.00056 -0.01181 0.00504 -0.00677 -1.17183 D2 1.14553 -0.00083 -0.00432 -0.00408 -0.00838 1.13715 D3 -3.14048 -0.00033 -0.00082 -0.00320 -0.00403 3.13867 D4 0.95483 0.00102 -0.01385 0.01577 0.00191 0.95674 D5 -3.01776 -0.00037 -0.00637 0.00665 0.00031 -3.01745 D6 -1.02059 0.00013 -0.00286 0.00753 0.00465 -1.01593 D7 2.96187 0.00083 -0.01231 0.01257 0.00025 2.96212 D8 -1.01072 -0.00055 -0.00482 0.00345 -0.00135 -1.01208 D9 0.98645 -0.00005 -0.00132 0.00433 0.00299 0.98944 D10 0.99692 0.00003 -0.00375 0.02005 0.01631 1.01323 D11 3.05410 0.00016 -0.00490 0.02252 0.01764 3.07174 D12 -1.16930 0.00017 -0.00458 0.02220 0.01764 -1.15166 D13 -1.06280 -0.00017 0.00063 0.00957 0.01019 -1.05260 D14 0.99438 -0.00003 -0.00051 0.01204 0.01153 1.00591 D15 3.05417 -0.00002 -0.00019 0.01172 0.01152 3.06569 D16 3.08426 0.00000 -0.00219 0.01764 0.01544 3.09970 D17 -1.14175 0.00014 -0.00333 0.02011 0.01677 -1.12497 D18 0.91804 0.00015 -0.00301 0.01979 0.01677 0.93481 D19 1.81666 -0.00055 -0.08607 -0.06996 -0.15607 1.66060 D20 -1.33807 -0.00025 -0.07305 -0.05528 -0.12836 -1.46643 D21 -0.46511 -0.00072 -0.09611 -0.06949 -0.16558 -0.63069 D22 2.66334 -0.00042 -0.08309 -0.05481 -0.13788 2.52547 D23 -2.48090 -0.00048 -0.09456 -0.06818 -0.16274 -2.64364 D24 0.64755 -0.00019 -0.08154 -0.05351 -0.13503 0.51252 D25 3.09055 -0.00019 0.02185 -0.02238 -0.00053 3.09002 D26 -1.08537 -0.00036 0.02192 -0.02533 -0.00342 -1.08879 D27 0.99852 -0.00019 0.02011 -0.02255 -0.00244 0.99608 D28 -0.91140 0.00025 0.02591 -0.02011 0.00582 -0.90558 D29 1.19587 0.00008 0.02598 -0.02305 0.00293 1.19880 D30 -3.00342 0.00024 0.02417 -0.02028 0.00391 -2.99951 D31 1.09420 0.00004 0.02030 -0.01936 0.00093 1.09513 D32 -3.08173 -0.00013 0.02037 -0.02230 -0.00195 -3.08368 D33 -0.99783 0.00004 0.01856 -0.01953 -0.00098 -0.99881 D34 3.14033 0.00015 0.00966 0.00804 0.01764 -3.12521 D35 -0.00869 0.00034 0.01162 0.01592 0.02748 0.01879 D36 0.01278 -0.00020 -0.00406 -0.00780 -0.01185 0.00093 D37 -3.13624 -0.00001 -0.00210 0.00008 -0.00201 -3.13826 D38 -3.13915 -0.00014 -0.00985 -0.00877 -0.01867 3.12537 D39 -0.01049 -0.00006 -0.00711 -0.00462 -0.01178 -0.02227 D40 -0.01084 0.00015 0.00330 0.00605 0.00934 -0.00149 D41 3.11782 0.00023 0.00604 0.01021 0.01623 3.13406 D42 -0.00736 0.00015 0.00203 0.00556 0.00758 0.00022 D43 3.13993 0.00009 0.00189 0.00371 0.00561 -3.13764 D44 3.14145 -0.00004 0.00013 -0.00207 -0.00198 3.13947 D45 0.00556 -0.00009 -0.00001 -0.00392 -0.00396 0.00160 D46 0.00039 -0.00006 0.00069 -0.00186 -0.00117 -0.00078 D47 -3.13518 -0.00007 0.00021 -0.00229 -0.00208 -3.13727 D48 3.13621 -0.00000 0.00084 0.00001 0.00084 3.13705 D49 0.00064 -0.00001 0.00035 -0.00042 -0.00008 0.00056 D50 0.00167 0.00000 -0.00148 0.00001 -0.00146 0.00021 D51 -3.13200 -0.00001 -0.00089 -0.00085 -0.00176 -3.13376 D52 3.13725 0.00001 -0.00099 0.00044 -0.00055 3.13669 D53 0.00357 -0.00000 -0.00041 -0.00042 -0.00085 0.00273 D54 0.00334 -0.00004 -0.00047 -0.00196 -0.00244 0.00090 D55 -3.12547 -0.00012 -0.00312 -0.00608 -0.00923 -3.13471 D56 3.13708 -0.00003 -0.00106 -0.00111 -0.00216 3.13491 D57 0.00827 -0.00010 -0.00370 -0.00522 -0.00895 -0.00069 Item Value Threshold Converged? Maximum Force 0.009799 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.364169 0.001800 NO RMS Displacement 0.096248 0.001200 NO Predicted change in Energy=-4.750421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121989 0.263063 -0.108071 2 7 0 0.017769 -0.096554 1.389626 3 6 0 1.355233 -0.065657 2.085751 4 6 0 1.785126 1.061667 2.772541 5 6 0 3.045617 1.025328 3.377302 6 6 0 3.841049 -0.115380 3.287333 7 6 0 3.385994 -1.237095 2.591330 8 6 0 2.131668 -1.217279 1.983456 9 1 0 1.770525 -2.091952 1.445359 10 1 0 4.001016 -2.129220 2.526236 11 1 0 4.816287 -0.133957 3.764112 12 1 0 3.397638 1.895923 3.921999 13 1 0 1.175829 1.955106 2.852137 14 6 0 -1.083412 0.644270 2.095640 15 1 0 -1.128155 0.300205 3.129640 16 1 0 -0.887729 1.714207 2.064417 17 1 0 -2.022446 0.430617 1.580934 18 1 0 -0.257672 -1.085763 1.407549 19 6 0 0.520115 1.705704 -0.367993 20 1 0 1.479776 1.953385 0.094106 21 1 0 0.634115 1.831994 -1.449701 22 1 0 -0.238417 2.422276 -0.039868 23 1 0 0.861093 -0.431973 -0.513590 24 1 0 -0.857555 0.026137 -0.534151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.543788 0.000000 3 C 2.538070 1.508096 0.000000 4 C 3.420778 2.525368 1.388290 0.000000 5 C 4.612643 3.791746 2.390764 1.398533 0.000000 6 C 5.050089 4.268386 2.761441 2.424309 1.393565 7 C 4.493436 3.753647 2.398306 2.807120 2.419126 8 C 3.256487 2.465203 1.392677 2.436461 2.794172 9 H 3.267554 2.656477 2.165281 3.421541 3.882744 10 H 5.263975 4.614094 3.384152 3.892633 3.404156 11 H 6.098185 5.354004 3.847136 3.405975 2.151473 12 H 5.444040 4.669731 3.375058 2.148821 1.085609 13 H 3.568812 2.772968 2.168644 1.084348 2.153228 14 C 2.540601 1.503289 2.539899 2.976731 4.340132 15 H 3.470881 2.120898 2.718598 3.032252 4.243526 16 H 2.800902 2.134040 2.863433 2.841021 4.203502 17 H 2.734852 2.115889 3.451064 4.039277 5.409795 18 H 2.064117 1.026997 2.025349 3.263079 4.387294 19 C 1.518972 2.567043 3.139426 3.446446 4.568184 20 H 2.177533 2.831623 2.838784 2.839440 3.754002 21 H 2.126921 3.487257 4.076826 4.443598 5.455824 22 H 2.190147 2.907506 3.639751 3.722315 4.940992 23 H 1.092610 2.108538 2.671129 3.726051 4.694136 24 H 1.094160 2.117112 3.430560 4.357786 5.615390 6 7 8 9 10 6 C 0.000000 7 C 1.396331 0.000000 8 C 2.415835 1.394001 0.000000 9 H 3.403936 2.157260 1.088589 0.000000 10 H 2.158798 1.085530 2.149583 2.478866 0.000000 11 H 1.085703 2.153617 3.398750 4.299654 2.485574 12 H 2.155169 3.403912 3.879775 4.968339 4.302789 13 H 3.402897 3.891401 3.425239 4.325664 4.976908 14 C 5.123234 4.874509 3.716812 4.006836 5.807673 15 H 4.989045 4.799022 3.773982 4.118442 5.707416 16 H 5.215770 5.220396 4.209148 4.683630 6.235786 17 H 6.131108 5.749208 4.487120 4.557232 6.612749 18 H 4.612456 3.834129 2.461282 2.264382 4.525117 19 C 5.263683 5.062699 4.082921 4.390212 5.932948 20 H 4.477958 4.477607 3.748029 4.274948 5.379552 21 H 6.042863 5.772528 4.829835 5.007011 6.544870 22 H 5.843973 5.783646 4.791399 5.159458 6.728581 23 H 4.840184 4.082141 2.909691 2.723982 4.688315 24 H 6.058106 5.419603 4.101205 3.913000 6.133290 11 12 13 14 15 11 H 0.000000 12 H 2.481512 0.000000 13 H 4.295208 2.466686 0.000000 14 C 6.180282 4.998203 2.719329 0.000000 15 H 5.993950 4.863841 2.850272 1.090660 0.000000 16 H 6.232212 4.674185 2.221893 1.088132 1.786591 17 H 7.200922 6.083175 3.764171 1.091949 1.793113 18 H 5.674890 5.345484 3.659049 2.036745 2.375762 19 C 6.238248 5.169173 3.295664 3.125288 4.114081 20 H 5.381287 4.281853 2.774729 3.505689 4.329986 21 H 6.967021 6.041217 4.337560 4.114612 5.140267 22 H 6.823095 5.403178 3.253004 2.904430 3.916708 23 H 5.833618 5.614945 4.138275 3.427460 4.215011 24 H 7.119914 6.438947 4.395739 2.710885 3.683979 16 17 18 19 20 16 H 0.000000 17 H 1.780152 0.000000 18 H 2.944194 2.333216 0.000000 19 C 2.810465 3.448011 3.398498 0.000000 20 H 3.089403 4.098175 3.739021 1.093540 0.000000 21 H 3.831306 4.266841 4.180009 1.095006 1.764431 22 H 2.313219 3.126734 3.794960 1.093852 1.786056 23 H 3.782933 3.666864 2.317294 2.169592 2.538109 24 H 3.098878 2.448297 2.316545 2.178653 3.093883 21 22 23 24 21 H 0.000000 22 H 1.759936 0.000000 23 H 2.460360 3.095169 0.000000 24 H 2.514843 2.523713 1.778775 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.074908 -0.791161 0.597947 2 7 0 1.249196 -0.413369 -0.650554 3 6 0 -0.199969 -0.149724 -0.326874 4 6 0 -0.664337 1.137614 -0.093486 5 6 0 -2.016842 1.304505 0.220796 6 6 0 -2.867129 0.202940 0.295573 7 6 0 -2.376216 -1.082089 0.055895 8 6 0 -1.030735 -1.265430 -0.259230 9 1 0 -0.645433 -2.264925 -0.453086 10 1 0 -3.038449 -1.940728 0.106510 11 1 0 -3.916262 0.344596 0.536412 12 1 0 -2.399411 2.304001 0.402992 13 1 0 -0.014394 2.003734 -0.150250 14 6 0 1.912620 0.637054 -1.496932 15 1 0 1.298713 0.811351 -2.381397 16 1 0 2.019051 1.557711 -0.926761 17 1 0 2.900257 0.270029 -1.783669 18 1 0 1.232602 -1.263646 -1.226294 19 6 0 2.230992 0.341440 1.598012 20 1 0 1.263678 0.713072 1.947331 21 1 0 2.765629 -0.052013 2.468871 22 1 0 2.822726 1.174797 1.208295 23 1 0 1.546412 -1.639862 1.038620 24 1 0 3.040756 -1.135431 0.216107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3894797 0.8677931 0.8401638 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.7154111847 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.64D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.982684 0.185162 -0.003174 0.006113 Ang= 21.36 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.905685526 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 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 -0.000375497 0.000430521 0.000833802 2 7 0.005914101 -0.002026884 0.000698558 3 6 -0.007562673 -0.001530815 -0.003653722 4 6 0.001718214 0.001956572 0.001194918 5 6 -0.001081096 0.001438226 0.000235918 6 6 0.001371949 -0.000615944 0.000392703 7 6 0.000309143 -0.000656637 0.000074234 8 6 0.000721319 -0.000765426 0.000252954 9 1 0.000322834 0.000108257 0.000160089 10 1 -0.000282796 0.000136692 -0.000075567 11 1 -0.000212108 0.000035320 -0.000146382 12 1 -0.000125886 -0.000173541 -0.000159837 13 1 0.000098512 -0.000226028 0.000081461 14 6 -0.001232281 0.000880064 0.000578028 15 1 0.000203509 0.000017793 -0.000263068 16 1 0.000201974 -0.000394111 0.000119154 17 1 0.000389586 -0.000086665 0.000129008 18 1 -0.000074460 0.001694851 -0.000599697 19 6 0.000394627 0.000291933 -0.000337075 20 1 -0.000301750 0.000012707 -0.000216682 21 1 -0.000228360 -0.000345200 0.000265301 22 1 0.000079744 -0.000239207 0.000120931 23 1 -0.000394708 0.000116482 0.000209997 24 1 0.000146103 -0.000058960 0.000104971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007562673 RMS 0.001379299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004951689 RMS 0.000663734 Search for a local minimum. Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -5.84D-04 DEPred=-4.75D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.4000D+00 1.1150D+00 Trust test= 1.23D+00 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00240 0.00259 0.00310 0.02336 Eigenvalues --- 0.02753 0.02782 0.02802 0.02838 0.02868 Eigenvalues --- 0.02873 0.02881 0.02893 0.03414 0.03564 Eigenvalues --- 0.04692 0.04957 0.05170 0.05760 0.05809 Eigenvalues --- 0.05888 0.06323 0.08534 0.12231 0.15545 Eigenvalues --- 0.15973 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16044 0.16066 0.16123 Eigenvalues --- 0.17933 0.19714 0.20724 0.22005 0.22034 Eigenvalues --- 0.22259 0.27279 0.29012 0.29450 0.30755 Eigenvalues --- 0.31954 0.32086 0.32113 0.32119 0.32181 Eigenvalues --- 0.32226 0.32263 0.32486 0.33211 0.33220 Eigenvalues --- 0.33270 0.33478 0.33715 0.35382 0.40816 Eigenvalues --- 0.50375 0.51220 0.55415 0.56318 0.57272 Eigenvalues --- 0.66346 RFO step: Lambda=-1.78131471D-04 EMin= 2.10628793D-03 Quartic linear search produced a step of 0.53454. Iteration 1 RMS(Cart)= 0.05487065 RMS(Int)= 0.00077481 Iteration 2 RMS(Cart)= 0.00134409 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91734 -0.00095 -0.00474 -0.00166 -0.00640 2.91094 R2 2.87044 -0.00026 0.00112 -0.00127 -0.00015 2.87029 R3 2.06473 -0.00042 0.00066 -0.00106 -0.00040 2.06433 R4 2.06766 -0.00016 -0.00017 0.00003 -0.00014 2.06753 R5 2.84989 -0.00495 -0.01224 -0.01037 -0.02260 2.82728 R6 2.84080 0.00079 -0.00233 0.00500 0.00267 2.84347 R7 1.94074 -0.00162 -0.00244 -0.00332 -0.00576 1.93498 R8 2.62349 0.00267 -0.00118 0.00629 0.00512 2.62861 R9 2.63178 0.00136 -0.00146 0.00262 0.00117 2.63295 R10 2.64284 -0.00039 -0.00276 -0.00060 -0.00336 2.63948 R11 2.04912 -0.00024 0.00141 -0.00152 -0.00010 2.04902 R12 2.63346 0.00128 -0.00073 0.00213 0.00138 2.63484 R13 2.05150 -0.00026 -0.00029 -0.00042 -0.00071 2.05080 R14 2.63868 0.00063 -0.00153 0.00086 -0.00068 2.63800 R15 2.05168 -0.00026 -0.00005 -0.00054 -0.00058 2.05110 R16 2.63428 0.00051 -0.00206 0.00124 -0.00082 2.63346 R17 2.05135 -0.00027 -0.00030 -0.00048 -0.00079 2.05057 R18 2.05714 -0.00027 0.00098 -0.00086 0.00012 2.05726 R19 2.06105 -0.00026 -0.00018 -0.00040 -0.00058 2.06047 R20 2.05627 -0.00035 0.00062 -0.00153 -0.00091 2.05536 R21 2.06349 -0.00038 0.00035 -0.00103 -0.00068 2.06280 R22 2.06649 -0.00035 -0.00031 -0.00091 -0.00123 2.06527 R23 2.06926 -0.00032 -0.00030 -0.00066 -0.00096 2.06830 R24 2.06708 -0.00018 0.00053 -0.00056 -0.00002 2.06706 A1 1.98771 0.00098 0.00347 0.00583 0.00929 1.99700 A2 1.83128 -0.00033 -0.00062 -0.00050 -0.00117 1.83012 A3 1.84098 -0.00045 0.00057 -0.00349 -0.00290 1.83808 A4 1.94265 -0.00011 0.00245 -0.00024 0.00218 1.94484 A5 1.95376 -0.00021 -0.00502 -0.00034 -0.00535 1.94841 A6 1.90004 0.00009 -0.00077 -0.00163 -0.00240 1.89763 A7 1.96402 0.00138 0.00227 0.00982 0.01212 1.97614 A8 1.97173 -0.00029 0.00580 -0.00329 0.00252 1.97425 A9 1.83321 -0.00045 -0.00375 -0.00516 -0.00893 1.82428 A10 2.00728 -0.00113 -0.00588 -0.00241 -0.00834 1.99894 A11 1.82299 0.00026 -0.00035 0.00467 0.00432 1.82732 A12 1.84420 0.00024 0.00141 -0.00444 -0.00304 1.84116 A13 2.11719 -0.00050 -0.00280 0.00112 -0.00176 2.11542 A14 2.03039 0.00162 0.00487 0.00416 0.00894 2.03933 A15 2.13551 -0.00112 -0.00207 -0.00518 -0.00729 2.12822 A16 2.06226 0.00057 0.00154 0.00320 0.00475 2.06700 A17 2.13102 -0.00027 -0.00267 -0.00014 -0.00283 2.12819 A18 2.08990 -0.00030 0.00115 -0.00307 -0.00195 2.08796 A19 2.10343 0.00003 -0.00063 -0.00000 -0.00063 2.10279 A20 2.08103 -0.00008 0.00091 -0.00029 0.00062 2.08165 A21 2.09872 0.00004 -0.00028 0.00029 0.00001 2.09873 A22 2.09871 -0.00012 0.00036 -0.00147 -0.00112 2.09759 A23 2.09251 0.00004 -0.00024 0.00060 0.00036 2.09288 A24 2.09195 0.00007 -0.00012 0.00087 0.00076 2.09271 A25 2.09345 0.00032 -0.00103 0.00170 0.00067 2.09411 A26 2.10070 0.00003 -0.00002 0.00054 0.00052 2.10122 A27 2.08901 -0.00034 0.00105 -0.00223 -0.00118 2.08783 A28 2.07302 0.00031 0.00186 0.00174 0.00362 2.07664 A29 2.11270 0.00011 -0.00218 0.00120 -0.00100 2.11171 A30 2.09745 -0.00042 0.00035 -0.00295 -0.00262 2.09483 A31 1.89635 -0.00025 -0.00043 -0.00219 -0.00262 1.89373 A32 1.91703 -0.00019 0.00161 -0.00126 0.00035 1.91738 A33 1.88824 -0.00011 0.00290 -0.00065 0.00225 1.89048 A34 1.92279 0.00011 -0.00184 0.00013 -0.00171 1.92108 A35 1.92823 0.00017 -0.00034 0.00111 0.00076 1.92900 A36 1.91083 0.00026 -0.00177 0.00280 0.00102 1.91185 A37 1.95284 0.00030 0.00207 0.00225 0.00432 1.95716 A38 1.88164 -0.00050 0.00112 -0.00469 -0.00358 1.87806 A39 1.97044 -0.00022 -0.00167 -0.00092 -0.00259 1.96784 A40 1.87544 0.00015 -0.00096 0.00149 0.00053 1.87597 A41 1.91072 -0.00000 -0.00078 0.00102 0.00025 1.91097 A42 1.86813 0.00029 0.00020 0.00080 0.00099 1.86912 D1 -1.17183 0.00037 -0.00362 -0.00420 -0.00786 -1.17970 D2 1.13715 -0.00021 -0.00448 -0.00144 -0.00589 1.13126 D3 3.13867 -0.00033 -0.00216 -0.01139 -0.01353 3.12514 D4 0.95674 0.00058 0.00102 -0.00139 -0.00041 0.95633 D5 -3.01745 -0.00001 0.00016 0.00137 0.00156 -3.01590 D6 -1.01593 -0.00012 0.00249 -0.00859 -0.00609 -1.02202 D7 2.96212 0.00034 0.00013 -0.00491 -0.00482 2.95730 D8 -1.01208 -0.00024 -0.00072 -0.00215 -0.00285 -1.01493 D9 0.98944 -0.00036 0.00160 -0.01211 -0.01049 0.97895 D10 1.01323 0.00013 0.00872 0.02297 0.03170 1.04493 D11 3.07174 0.00018 0.00943 0.02315 0.03260 3.10434 D12 -1.15166 0.00008 0.00943 0.02055 0.03000 -1.12166 D13 -1.05260 -0.00003 0.00545 0.01980 0.02523 -1.02737 D14 1.00591 0.00002 0.00616 0.01999 0.02613 1.03204 D15 3.06569 -0.00009 0.00616 0.01738 0.02353 3.08921 D16 3.09970 0.00009 0.00825 0.02232 0.03057 3.13027 D17 -1.12497 0.00013 0.00897 0.02251 0.03147 -1.09350 D18 0.93481 0.00003 0.00896 0.01991 0.02887 0.96367 D19 1.66060 -0.00026 -0.08342 0.00101 -0.08247 1.57813 D20 -1.46643 -0.00032 -0.06862 -0.00687 -0.07549 -1.54192 D21 -0.63069 -0.00012 -0.08851 -0.00154 -0.09006 -0.72075 D22 2.52547 -0.00018 -0.07370 -0.00942 -0.08308 2.44238 D23 -2.64364 -0.00001 -0.08699 0.00209 -0.08490 -2.72854 D24 0.51252 -0.00007 -0.07218 -0.00579 -0.07793 0.43459 D25 3.09002 -0.00037 -0.00028 -0.00564 -0.00591 3.08411 D26 -1.08879 -0.00050 -0.00183 -0.00760 -0.00941 -1.09820 D27 0.99608 -0.00036 -0.00130 -0.00533 -0.00662 0.98947 D28 -0.90558 0.00029 0.00311 0.00321 0.00629 -0.89929 D29 1.19880 0.00015 0.00157 0.00125 0.00279 1.20159 D30 -2.99951 0.00029 0.00209 0.00351 0.00558 -2.99393 D31 1.09513 0.00017 0.00050 0.00480 0.00530 1.10043 D32 -3.08368 0.00003 -0.00104 0.00284 0.00180 -3.08188 D33 -0.99881 0.00017 -0.00052 0.00511 0.00459 -0.99421 D34 -3.12521 -0.00010 0.00943 -0.00634 0.00300 -3.12221 D35 0.01879 -0.00002 0.01469 -0.00485 0.00975 0.02854 D36 0.00093 -0.00001 -0.00633 0.00211 -0.00420 -0.00327 D37 -3.13826 0.00007 -0.00108 0.00360 0.00256 -3.13570 D38 3.12537 0.00009 -0.00998 0.00722 -0.00282 3.12255 D39 -0.02227 0.00006 -0.00630 0.00481 -0.00153 -0.02380 D40 -0.00149 0.00003 0.00499 -0.00082 0.00416 0.00267 D41 3.13406 -0.00000 0.00868 -0.00322 0.00545 3.13950 D42 0.00022 0.00001 0.00405 -0.00132 0.00273 0.00296 D43 -3.13764 0.00000 0.00300 -0.00111 0.00190 -3.13574 D44 3.13947 -0.00007 -0.00106 -0.00277 -0.00386 3.13560 D45 0.00160 -0.00007 -0.00211 -0.00256 -0.00470 -0.00309 D46 -0.00078 -0.00003 -0.00063 -0.00072 -0.00133 -0.00212 D47 -3.13727 -0.00002 -0.00111 -0.00028 -0.00139 -3.13865 D48 3.13705 -0.00002 0.00045 -0.00093 -0.00049 3.13655 D49 0.00056 -0.00001 -0.00004 -0.00050 -0.00055 0.00002 D50 0.00021 0.00004 -0.00078 0.00204 0.00126 0.00147 D51 -3.13376 0.00001 -0.00094 0.00092 -0.00004 -3.13380 D52 3.13669 0.00004 -0.00030 0.00160 0.00132 3.13801 D53 0.00273 0.00001 -0.00045 0.00048 0.00002 0.00274 D54 0.00090 -0.00004 -0.00131 -0.00128 -0.00261 -0.00171 D55 -3.13471 -0.00001 -0.00494 0.00108 -0.00389 -3.13860 D56 3.13491 -0.00001 -0.00116 -0.00015 -0.00131 3.13360 D57 -0.00069 0.00002 -0.00479 0.00221 -0.00259 -0.00328 Item Value Threshold Converged? Maximum Force 0.004952 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.201157 0.001800 NO RMS Displacement 0.054879 0.001200 NO Predicted change in Energy=-1.748379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132052 0.294713 -0.116516 2 7 0 0.036953 -0.102730 1.368688 3 6 0 1.357216 -0.077023 2.072011 4 6 0 1.810814 1.071923 2.711581 5 6 0 3.062689 1.038447 3.330135 6 6 0 3.835596 -0.121631 3.300159 7 6 0 3.362303 -1.263761 2.651877 8 6 0 2.114853 -1.245604 2.030933 9 1 0 1.743895 -2.136779 1.527579 10 1 0 3.957860 -2.170632 2.632684 11 1 0 4.805927 -0.138255 3.786226 12 1 0 3.427567 1.925496 3.837821 13 1 0 1.218886 1.979654 2.748151 14 6 0 -1.073743 0.602380 2.098960 15 1 0 -1.110453 0.224406 3.121044 16 1 0 -0.890456 1.674465 2.103837 17 1 0 -2.011451 0.394641 1.580198 18 1 0 -0.230068 -1.091131 1.353417 19 6 0 0.499244 1.749120 -0.355073 20 1 0 1.468915 2.005586 0.078949 21 1 0 0.573191 1.898741 -1.436770 22 1 0 -0.261046 2.443393 0.014287 23 1 0 0.879437 -0.380246 -0.539806 24 1 0 -0.844730 0.049878 -0.544281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.540401 0.000000 3 C 2.535520 1.496135 0.000000 4 C 3.379413 2.515900 1.390999 0.000000 5 C 4.584886 3.782147 2.394951 1.396754 0.000000 6 C 5.056010 4.261528 2.766352 2.422960 1.394296 7 C 4.530713 3.748669 2.401034 2.804657 2.418669 8 C 3.303878 2.462194 1.393299 2.434471 2.793422 9 H 3.348618 2.660123 2.165299 3.420834 3.882072 10 H 5.317221 4.609492 3.385395 3.889755 3.403815 11 H 6.104422 5.346856 3.851739 3.404422 2.152097 12 H 5.399690 4.659032 3.378538 2.147299 1.085236 13 H 3.496649 2.763369 2.169384 1.084294 2.150393 14 C 2.541050 1.504700 2.524258 2.986042 4.337744 15 H 3.468509 2.119979 2.698281 3.069160 4.256935 16 H 2.806992 2.135171 2.849694 2.833597 4.187563 17 H 2.735585 2.118507 3.436897 4.043321 5.405891 18 H 2.052413 1.023949 2.016002 3.269345 4.391443 19 C 1.518894 2.571850 3.156208 3.403407 4.545005 20 H 2.180022 2.856385 2.884793 2.814138 3.747757 21 H 2.123813 3.487697 4.102424 4.407285 5.446200 22 H 2.188255 2.899301 3.633937 3.667278 4.900606 23 H 1.092396 2.104553 2.672416 3.680731 4.664304 24 H 1.094088 2.111895 3.421937 4.324017 5.590732 6 7 8 9 10 6 C 0.000000 7 C 1.395971 0.000000 8 C 2.415617 1.393568 0.000000 9 H 3.402656 2.155330 1.088654 0.000000 10 H 2.158443 1.085114 2.148129 2.474681 0.000000 11 H 1.085395 2.153500 3.398405 4.297863 2.486048 12 H 2.155527 3.403245 3.878651 4.967297 4.302538 13 H 3.401071 3.888862 3.423368 4.325558 4.973951 14 C 5.105750 4.844244 3.686030 3.970964 5.769878 15 H 4.961372 4.737119 3.708351 4.032571 5.626944 16 H 5.195451 5.198026 4.190943 4.668775 6.210525 17 H 6.116596 5.725034 4.463177 4.529181 6.581871 18 H 4.610787 3.823732 2.445720 2.240590 4.510054 19 C 5.290715 5.129942 4.155910 4.493745 6.021061 20 H 4.527959 4.570941 3.846779 4.396968 5.491558 21 H 6.096202 5.873466 4.928346 5.142309 6.676544 22 H 5.844550 5.816229 4.829125 5.223775 6.778230 23 H 4.852946 4.139090 2.980570 2.847241 4.769367 24 H 6.059255 5.444281 4.131480 3.971782 6.171599 11 12 13 14 15 11 H 0.000000 12 H 2.482258 0.000000 13 H 4.293018 2.463450 0.000000 14 C 6.161650 5.003605 2.752178 0.000000 15 H 5.964691 4.899091 2.940368 1.090352 0.000000 16 H 6.210086 4.659939 2.226567 1.087652 1.784875 17 H 7.185205 6.084676 3.783048 1.091588 1.793038 18 H 5.673428 5.352625 3.670760 2.033618 2.372809 19 C 6.265785 5.117279 3.193906 3.132344 4.123017 20 H 5.429144 4.239322 2.681012 3.537590 4.368075 21 H 7.024607 5.997457 4.235214 4.110272 5.139234 22 H 6.823975 5.337929 3.143129 2.897528 3.911181 23 H 5.847259 5.565342 4.061407 3.426887 4.210356 24 H 7.121700 6.401037 4.338508 2.710060 3.679086 16 17 18 19 20 16 H 0.000000 17 H 1.780106 0.000000 18 H 2.940709 2.330724 0.000000 19 C 2.825435 3.447242 3.393797 0.000000 20 H 3.126731 4.118475 3.755059 1.092892 0.000000 21 H 3.837768 4.247915 4.167698 1.094497 1.763843 22 H 2.313791 3.116630 3.779827 1.093839 1.785671 23 H 3.787243 3.667711 2.306654 2.170915 2.534273 24 H 3.107073 2.448164 2.298036 2.174738 3.092921 21 22 23 24 21 H 0.000000 22 H 1.760161 0.000000 23 H 2.468221 3.095264 0.000000 24 H 2.495061 2.526183 1.777014 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.080324 -0.569398 0.803214 2 7 0 1.236058 -0.603297 -0.484769 3 6 0 -0.199844 -0.249188 -0.258467 4 6 0 -0.641221 1.066518 -0.353248 5 6 0 -1.989749 1.334871 -0.107525 6 6 0 -2.866369 0.303805 0.227892 7 6 0 -2.402836 -1.009820 0.318789 8 6 0 -1.060173 -1.292968 0.075656 9 1 0 -0.698549 -2.317554 0.143621 10 1 0 -3.083586 -1.815851 0.572496 11 1 0 -3.913063 0.522389 0.414260 12 1 0 -2.349925 2.355804 -0.183062 13 1 0 0.027193 1.878027 -0.618518 14 6 0 1.883838 0.118968 -1.634916 15 1 0 1.254939 -0.001466 -2.517441 16 1 0 1.991827 1.174260 -1.394747 17 1 0 2.868994 -0.319606 -1.804281 18 1 0 1.220560 -1.590622 -0.755730 19 6 0 2.268582 0.817034 1.394317 20 1 0 1.316698 1.285813 1.656188 21 1 0 2.846263 0.707665 2.317489 22 1 0 2.835149 1.483500 0.737577 23 1 0 1.558608 -1.231901 1.497644 24 1 0 3.037179 -1.026318 0.533620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3983935 0.8671389 0.8379403 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.8781586109 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.989243 0.146193 -0.003424 0.003715 Ang= 16.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.905875403 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0101 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 -0.000351317 0.000645242 -0.000719917 2 7 0.002005946 -0.000418428 0.000547903 3 6 -0.001231250 -0.000158574 -0.001425020 4 6 -0.000019031 0.001260000 0.000776670 5 6 -0.000235599 0.000742760 0.000150973 6 6 0.000939022 -0.000469585 0.000352521 7 6 0.000671244 -0.000314354 0.000303614 8 6 -0.000527056 -0.000796668 -0.000353816 9 1 0.000132225 0.000048290 0.000127259 10 1 -0.000058083 -0.000056286 -0.000081903 11 1 -0.000037274 -0.000003884 -0.000029189 12 1 -0.000043628 0.000027486 -0.000039360 13 1 0.000045586 -0.000045618 -0.000079176 14 6 -0.001470030 0.000889101 0.000589347 15 1 0.000129362 -0.000077266 -0.000115000 16 1 0.000304985 -0.000135788 0.000042582 17 1 0.000220893 -0.000140713 -0.000100754 18 1 -0.000518432 -0.000806795 -0.000093344 19 6 0.000107171 0.000034229 0.000098145 20 1 -0.000051820 -0.000117874 0.000048005 21 1 -0.000129393 -0.000132190 -0.000049971 22 1 0.000099247 -0.000017638 -0.000070206 23 1 0.000004617 0.000141334 0.000055913 24 1 0.000012615 -0.000096781 0.000064723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005946 RMS 0.000520510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444686 RMS 0.000281124 Search for a local minimum. Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.90D-04 DEPred=-1.75D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.4000D+00 6.7605D-01 Trust test= 1.09D+00 RLast= 2.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00237 0.00241 0.00308 0.02365 Eigenvalues --- 0.02751 0.02793 0.02802 0.02838 0.02867 Eigenvalues --- 0.02873 0.02883 0.02893 0.03418 0.03561 Eigenvalues --- 0.04679 0.04890 0.05161 0.05758 0.05826 Eigenvalues --- 0.05882 0.06280 0.08621 0.12349 0.15687 Eigenvalues --- 0.15983 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16026 0.16050 0.16067 0.16153 Eigenvalues --- 0.17075 0.19756 0.20802 0.22010 0.22023 Eigenvalues --- 0.22207 0.26934 0.28976 0.29447 0.30681 Eigenvalues --- 0.31955 0.32086 0.32115 0.32121 0.32180 Eigenvalues --- 0.32226 0.32260 0.32474 0.33200 0.33212 Eigenvalues --- 0.33261 0.33483 0.33691 0.34583 0.42709 Eigenvalues --- 0.50365 0.51439 0.55439 0.56371 0.57356 Eigenvalues --- 0.67052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-4.63378550D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28255 -0.28255 Iteration 1 RMS(Cart)= 0.01843454 RMS(Int)= 0.00010364 Iteration 2 RMS(Cart)= 0.00014684 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91094 0.00065 -0.00181 0.00270 0.00089 2.91182 R2 2.87029 -0.00022 -0.00004 -0.00058 -0.00062 2.86967 R3 2.06433 -0.00011 -0.00011 0.00002 -0.00009 2.06424 R4 2.06753 -0.00002 -0.00004 -0.00008 -0.00012 2.06741 R5 2.82728 -0.00046 -0.00639 0.00137 -0.00502 2.82226 R6 2.84347 0.00105 0.00075 0.00293 0.00368 2.84716 R7 1.93498 0.00092 -0.00163 0.00288 0.00125 1.93624 R8 2.62861 0.00144 0.00145 0.00135 0.00280 2.63141 R9 2.63295 0.00084 0.00033 0.00079 0.00112 2.63407 R10 2.63948 0.00042 -0.00095 0.00086 -0.00009 2.63939 R11 2.04902 -0.00007 -0.00003 -0.00001 -0.00004 2.04898 R12 2.63484 0.00109 0.00039 0.00145 0.00183 2.63667 R13 2.05080 -0.00001 -0.00020 0.00002 -0.00018 2.05062 R14 2.63800 0.00054 -0.00019 0.00066 0.00047 2.63847 R15 2.05110 -0.00005 -0.00016 -0.00008 -0.00024 2.05085 R16 2.63346 0.00098 -0.00023 0.00154 0.00131 2.63477 R17 2.05057 0.00002 -0.00022 0.00012 -0.00011 2.05046 R18 2.05726 -0.00014 0.00003 -0.00026 -0.00022 2.05704 R19 2.06047 -0.00009 -0.00016 -0.00018 -0.00035 2.06012 R20 2.05536 -0.00008 -0.00026 -0.00004 -0.00030 2.05507 R21 2.06280 -0.00011 -0.00019 -0.00021 -0.00040 2.06240 R22 2.06527 -0.00005 -0.00035 0.00006 -0.00029 2.06498 R23 2.06830 0.00002 -0.00027 0.00025 -0.00003 2.06827 R24 2.06706 -0.00010 -0.00001 -0.00024 -0.00024 2.06681 A1 1.99700 0.00023 0.00262 -0.00039 0.00223 1.99923 A2 1.83012 -0.00003 -0.00033 -0.00117 -0.00151 1.82861 A3 1.83808 -0.00016 -0.00082 0.00013 -0.00069 1.83739 A4 1.94484 -0.00017 0.00062 -0.00191 -0.00130 1.94354 A5 1.94841 0.00007 -0.00151 0.00243 0.00092 1.94933 A6 1.89763 0.00005 -0.00068 0.00088 0.00020 1.89783 A7 1.97614 0.00037 0.00343 -0.00107 0.00235 1.97849 A8 1.97425 -0.00032 0.00071 -0.00200 -0.00129 1.97297 A9 1.82428 -0.00001 -0.00252 0.00157 -0.00097 1.82331 A10 1.99894 -0.00014 -0.00236 -0.00057 -0.00293 1.99600 A11 1.82732 0.00011 0.00122 0.00285 0.00407 1.83139 A12 1.84116 0.00002 -0.00086 0.00006 -0.00080 1.84036 A13 2.11542 -0.00013 -0.00050 -0.00030 -0.00080 2.11462 A14 2.03933 0.00032 0.00253 -0.00047 0.00205 2.04138 A15 2.12822 -0.00019 -0.00206 0.00088 -0.00118 2.12704 A16 2.06700 0.00001 0.00134 -0.00086 0.00048 2.06748 A17 2.12819 -0.00004 -0.00080 0.00001 -0.00080 2.12739 A18 2.08796 0.00002 -0.00055 0.00087 0.00032 2.08828 A19 2.10279 0.00012 -0.00018 0.00054 0.00036 2.10315 A20 2.08165 -0.00012 0.00018 -0.00064 -0.00047 2.08119 A21 2.09873 0.00000 0.00000 0.00011 0.00011 2.09884 A22 2.09759 -0.00008 -0.00032 -0.00021 -0.00052 2.09707 A23 2.09288 0.00005 0.00010 0.00018 0.00028 2.09316 A24 2.09271 0.00003 0.00021 0.00003 0.00024 2.09295 A25 2.09411 0.00013 0.00019 0.00021 0.00039 2.09451 A26 2.10122 0.00005 0.00015 0.00042 0.00057 2.10179 A27 2.08783 -0.00018 -0.00033 -0.00063 -0.00096 2.08687 A28 2.07664 0.00001 0.00102 -0.00055 0.00048 2.07712 A29 2.11171 0.00012 -0.00028 0.00047 0.00019 2.11190 A30 2.09483 -0.00013 -0.00074 0.00007 -0.00067 2.09416 A31 1.89373 -0.00017 -0.00074 -0.00106 -0.00181 1.89192 A32 1.91738 -0.00029 0.00010 -0.00173 -0.00163 1.91575 A33 1.89048 -0.00026 0.00063 -0.00148 -0.00085 1.88964 A34 1.92108 0.00017 -0.00048 0.00061 0.00012 1.92120 A35 1.92900 0.00021 0.00022 0.00139 0.00161 1.93060 A36 1.91185 0.00033 0.00029 0.00218 0.00247 1.91432 A37 1.95716 -0.00015 0.00122 -0.00152 -0.00030 1.95686 A38 1.87806 -0.00023 -0.00101 -0.00089 -0.00190 1.87616 A39 1.96784 0.00016 -0.00073 0.00155 0.00082 1.96867 A40 1.87597 0.00019 0.00015 0.00092 0.00107 1.87704 A41 1.91097 0.00002 0.00007 0.00024 0.00031 1.91128 A42 1.86912 0.00002 0.00028 -0.00029 -0.00001 1.86911 D1 -1.17970 0.00024 -0.00222 0.01336 0.01113 -1.16857 D2 1.13126 0.00008 -0.00166 0.00955 0.00788 1.13915 D3 3.12514 -0.00006 -0.00382 0.00958 0.00576 3.13090 D4 0.95633 0.00014 -0.00012 0.00991 0.00978 0.96611 D5 -3.01590 -0.00002 0.00044 0.00609 0.00653 -3.00936 D6 -1.02202 -0.00015 -0.00172 0.00613 0.00441 -1.01761 D7 2.95730 0.00012 -0.00136 0.01045 0.00908 2.96638 D8 -1.01493 -0.00004 -0.00080 0.00663 0.00583 -1.00909 D9 0.97895 -0.00018 -0.00296 0.00667 0.00371 0.98266 D10 1.04493 0.00002 0.00896 -0.00309 0.00587 1.05080 D11 3.10434 0.00001 0.00921 -0.00341 0.00580 3.11015 D12 -1.12166 -0.00002 0.00848 -0.00343 0.00505 -1.11662 D13 -1.02737 0.00002 0.00713 0.00010 0.00723 -1.02014 D14 1.03204 0.00002 0.00738 -0.00021 0.00717 1.03920 D15 3.08921 -0.00001 0.00665 -0.00024 0.00641 3.09563 D16 3.13027 0.00003 0.00864 -0.00139 0.00724 3.13752 D17 -1.09350 0.00002 0.00889 -0.00171 0.00718 -1.08632 D18 0.96367 -0.00001 0.00816 -0.00173 0.00643 0.97010 D19 1.57813 -0.00013 -0.02330 -0.00247 -0.02579 1.55234 D20 -1.54192 -0.00029 -0.02133 -0.00827 -0.02961 -1.57153 D21 -0.72075 0.00011 -0.02545 0.00210 -0.02335 -0.74410 D22 2.44238 -0.00004 -0.02348 -0.00369 -0.02717 2.41521 D23 -2.72854 0.00009 -0.02399 0.00053 -0.02345 -2.75199 D24 0.43459 -0.00006 -0.02202 -0.00527 -0.02727 0.40732 D25 3.08411 -0.00010 -0.00167 -0.01273 -0.01440 3.06971 D26 -1.09820 -0.00017 -0.00266 -0.01368 -0.01633 -1.11453 D27 0.98947 -0.00010 -0.00187 -0.01293 -0.01480 0.97467 D28 -0.89929 -0.00001 0.00178 -0.01686 -0.01509 -0.91437 D29 1.20159 -0.00008 0.00079 -0.01780 -0.01702 1.18457 D30 -2.99393 -0.00001 0.00158 -0.01706 -0.01549 -3.00942 D31 1.10043 0.00006 0.00150 -0.01365 -0.01215 1.08827 D32 -3.08188 -0.00001 0.00051 -0.01460 -0.01409 -3.09597 D33 -0.99421 0.00006 0.00130 -0.01386 -0.01255 -1.00677 D34 -3.12221 -0.00011 0.00085 -0.00360 -0.00276 -3.12497 D35 0.02854 -0.00015 0.00276 -0.00580 -0.00305 0.02550 D36 -0.00327 0.00006 -0.00119 0.00248 0.00129 -0.00198 D37 -3.13570 0.00002 0.00072 0.00028 0.00101 -3.13469 D38 3.12255 0.00011 -0.00080 0.00383 0.00303 3.12558 D39 -0.02380 0.00008 -0.00043 0.00307 0.00263 -0.02117 D40 0.00267 -0.00004 0.00117 -0.00200 -0.00082 0.00184 D41 3.13950 -0.00007 0.00154 -0.00276 -0.00123 3.13828 D42 0.00296 -0.00004 0.00077 -0.00168 -0.00091 0.00205 D43 -3.13574 -0.00004 0.00054 -0.00145 -0.00091 -3.13665 D44 3.13560 -0.00000 -0.00109 0.00045 -0.00064 3.13497 D45 -0.00309 0.00000 -0.00133 0.00069 -0.00064 -0.00373 D46 -0.00212 0.00001 -0.00038 0.00046 0.00009 -0.00203 D47 -3.13865 0.00001 -0.00039 0.00038 -0.00002 -3.13867 D48 3.13655 0.00000 -0.00014 0.00022 0.00009 3.13664 D49 0.00002 0.00000 -0.00015 0.00013 -0.00002 -0.00000 D50 0.00147 0.00001 0.00036 0.00004 0.00040 0.00187 D51 -3.13380 0.00000 -0.00001 0.00007 0.00005 -3.13374 D52 3.13801 0.00001 0.00037 0.00013 0.00050 3.13851 D53 0.00274 0.00000 0.00000 0.00015 0.00016 0.00290 D54 -0.00171 0.00000 -0.00074 0.00070 -0.00004 -0.00175 D55 -3.13860 0.00003 -0.00110 0.00146 0.00036 -3.13824 D56 3.13360 0.00001 -0.00037 0.00068 0.00031 3.13391 D57 -0.00328 0.00004 -0.00073 0.00144 0.00070 -0.00258 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.069585 0.001800 NO RMS Displacement 0.018441 0.001200 NO Predicted change in Energy=-2.333517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129483 0.305091 -0.119805 2 7 0 0.040708 -0.107711 1.362084 3 6 0 1.358376 -0.079734 2.064538 4 6 0 1.816901 1.076687 2.690195 5 6 0 3.066576 1.045534 3.313190 6 6 0 3.834007 -0.119678 3.303224 7 6 0 3.356185 -1.268775 2.670222 8 6 0 2.110484 -1.253128 2.044161 9 1 0 1.736911 -2.150099 1.553448 10 1 0 3.946130 -2.179434 2.666071 11 1 0 4.802581 -0.134319 3.792563 12 1 0 3.434320 1.938191 3.808625 13 1 0 1.229412 1.987757 2.711675 14 6 0 -1.072935 0.586754 2.102024 15 1 0 -1.113893 0.187584 3.115657 16 1 0 -0.884346 1.657412 2.129775 17 1 0 -2.008068 0.391794 1.574183 18 1 0 -0.224002 -1.097215 1.336762 19 6 0 0.499563 1.760034 -0.348330 20 1 0 1.474940 2.008240 0.077241 21 1 0 0.561497 1.917882 -1.429598 22 1 0 -0.253613 2.454152 0.035240 23 1 0 0.873888 -0.367357 -0.552125 24 1 0 -0.849653 0.065390 -0.544926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.540870 0.000000 3 C 2.535670 1.493477 0.000000 4 C 3.367319 2.514267 1.392480 0.000000 5 C 4.578234 3.780565 2.396520 1.396704 0.000000 6 C 5.061725 4.261137 2.768517 2.424008 1.395267 7 C 4.546747 3.748557 2.402480 2.805528 2.419362 8 C 3.321921 2.461947 1.393892 2.435485 2.794351 9 H 3.378100 2.661780 2.165852 3.422096 3.882882 10 H 5.338611 4.609201 3.386304 3.890569 3.404820 11 H 6.110446 5.346342 3.853777 3.405295 2.153036 12 H 5.387163 4.657025 3.379853 2.146886 1.085140 13 H 3.472534 2.761414 2.170239 1.084275 2.150529 14 C 2.541981 1.506650 2.521287 2.989504 4.337391 15 H 3.468142 2.120218 2.699708 3.092099 4.272168 16 H 2.813757 2.135588 2.837558 2.819228 4.169490 17 H 2.728780 2.119428 3.434492 4.042889 5.404030 18 H 2.052560 1.024612 2.017139 3.274587 4.396083 19 C 1.518565 2.573817 3.153449 3.381564 4.528444 20 H 2.179403 2.860960 2.884887 2.795041 3.732489 21 H 2.122095 3.488229 4.102984 4.388205 5.434193 22 H 2.188439 2.900049 3.624519 3.637750 4.873687 23 H 1.092349 2.103758 2.676636 3.672489 4.663133 24 H 1.094026 2.111728 3.421368 4.312683 5.584138 6 7 8 9 10 6 C 0.000000 7 C 1.396220 0.000000 8 C 2.416709 1.394262 0.000000 9 H 3.403254 2.155450 1.088537 0.000000 10 H 2.158965 1.085058 2.148118 2.473750 0.000000 11 H 1.085266 2.153765 3.399416 4.298295 2.486963 12 H 2.156388 3.403925 3.879484 4.968012 4.303745 13 H 3.402224 3.889715 3.424208 4.326766 4.974748 14 C 5.100982 4.835591 3.677319 3.960623 5.758556 15 H 4.960978 4.722392 3.690578 4.004040 5.604349 16 H 5.176668 5.180420 4.177030 4.658356 6.192132 17 H 6.114003 5.721364 4.459722 4.526203 6.576923 18 H 4.614108 3.824302 2.444289 2.236224 4.508688 19 C 5.290150 5.142532 4.171118 4.520723 6.040269 20 H 4.527715 4.582735 3.861245 4.420362 5.508669 21 H 6.104145 5.896913 4.951936 5.179637 6.709563 22 H 5.832064 5.816697 4.834113 5.240828 6.784485 23 H 4.866967 4.166278 3.009063 2.890746 4.804069 24 H 6.064584 5.459509 4.147803 4.000235 6.192679 11 12 13 14 15 11 H 0.000000 12 H 2.483485 0.000000 13 H 4.294073 2.463204 0.000000 14 C 6.156262 5.005419 2.763203 0.000000 15 H 5.963764 4.922506 2.982433 1.090169 0.000000 16 H 6.190016 4.642009 2.217140 1.087494 1.784671 17 H 7.182127 6.083064 3.784478 1.091375 1.793710 18 H 5.676677 5.357903 3.676936 2.035207 2.367928 19 C 6.265105 5.091642 3.154073 3.139039 4.132197 20 H 5.428386 4.215128 2.645931 3.551343 4.387348 21 H 7.033441 5.974321 4.195371 4.112861 5.143949 22 H 6.810489 5.301462 3.095190 2.903456 3.919998 23 H 5.862188 5.557653 4.040465 3.427091 4.208546 24 H 7.127513 6.388522 4.315491 2.707032 3.672142 16 17 18 19 20 16 H 0.000000 17 H 1.781355 0.000000 18 H 2.941580 2.335895 0.000000 19 C 2.840201 3.443306 3.395137 0.000000 20 H 3.146777 4.121297 3.757213 1.092739 0.000000 21 H 3.850642 4.237253 4.166602 1.094483 1.764400 22 H 2.328024 3.114447 3.782466 1.093709 1.785637 23 H 3.792580 3.661034 2.303465 2.169665 2.529985 24 H 3.112839 2.437025 2.298661 2.175052 3.092813 21 22 23 24 21 H 0.000000 22 H 1.760040 0.000000 23 H 2.467766 3.094700 0.000000 24 H 2.491128 2.529435 1.777052 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.086523 -0.494501 0.846432 2 7 0 1.233839 -0.648349 -0.427750 3 6 0 -0.198226 -0.273001 -0.230826 4 6 0 -0.632314 1.036568 -0.419502 5 6 0 -1.980353 1.328997 -0.200278 6 6 0 -2.865986 0.328211 0.200786 7 6 0 -2.410696 -0.978838 0.384542 8 6 0 -1.067850 -1.286164 0.169411 9 1 0 -0.713878 -2.305930 0.309742 10 1 0 -3.097053 -1.762022 0.689317 11 1 0 -3.912110 0.565219 0.365869 12 1 0 -2.333352 2.344422 -0.348033 13 1 0 0.042553 1.823627 -0.736906 14 6 0 1.875674 -0.034075 -1.644595 15 1 0 1.248566 -0.249188 -2.510003 16 1 0 1.968089 1.040906 -1.508505 17 1 0 2.866117 -0.475389 -1.768546 18 1 0 1.220177 -1.657180 -0.606366 19 6 0 2.269595 0.938711 1.313797 20 1 0 1.316819 1.420451 1.546654 21 1 0 2.859492 0.911503 2.235303 22 1 0 2.822709 1.551125 0.596013 23 1 0 1.572710 -1.096001 1.599704 24 1 0 3.044088 -0.968556 0.611413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3976491 0.8683292 0.8369118 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.8328748540 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.64D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999151 0.041183 -0.000441 0.000852 Ang= 4.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.905904939 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0101 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 -0.000099000 0.000184851 -0.000520270 2 7 0.000392029 0.000039970 0.000229121 3 6 0.000164837 -0.000247391 -0.000350690 4 6 -0.000089237 0.000359109 0.000427901 5 6 -0.000093630 0.000207676 -0.000009244 6 6 0.000236966 -0.000262163 0.000066047 7 6 0.000363097 0.000026879 0.000195353 8 6 -0.000398280 -0.000181046 -0.000112193 9 1 0.000062165 0.000014718 0.000058233 10 1 0.000015236 -0.000052435 -0.000038906 11 1 0.000017327 0.000010096 0.000021692 12 1 0.000019893 0.000050627 0.000017618 13 1 0.000112204 -0.000043835 -0.000036836 14 6 -0.000710129 0.000402827 0.000156679 15 1 0.000037892 -0.000040660 0.000023300 16 1 0.000113401 -0.000049245 -0.000042399 17 1 0.000054269 -0.000087940 -0.000026190 18 1 -0.000149078 -0.000331939 0.000011577 19 6 -0.000022359 0.000010428 0.000057311 20 1 -0.000014041 -0.000040956 -0.000065718 21 1 -0.000043114 -0.000014837 -0.000058575 22 1 -0.000010601 0.000034668 0.000021691 23 1 0.000028769 0.000071519 -0.000062904 24 1 0.000011385 -0.000060920 0.000037404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710129 RMS 0.000187453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609545 RMS 0.000140823 Search for a local minimum. Step number 9 out of a maximum of 133 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 7 8 9 DE= -2.95D-05 DEPred=-2.33D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 2.4000D+00 2.5344D-01 Trust test= 1.27D+00 RLast= 8.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00238 0.00266 0.00359 0.02195 Eigenvalues --- 0.02745 0.02790 0.02802 0.02838 0.02866 Eigenvalues --- 0.02873 0.02882 0.02893 0.03428 0.03729 Eigenvalues --- 0.04640 0.04880 0.05151 0.05765 0.05840 Eigenvalues --- 0.05894 0.06223 0.08639 0.12263 0.14485 Eigenvalues --- 0.15878 0.15992 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16029 0.16036 0.16063 0.16070 Eigenvalues --- 0.16721 0.19767 0.21326 0.21971 0.22017 Eigenvalues --- 0.22145 0.26987 0.28863 0.29771 0.29985 Eigenvalues --- 0.31958 0.32086 0.32107 0.32124 0.32187 Eigenvalues --- 0.32226 0.32282 0.32497 0.33212 0.33235 Eigenvalues --- 0.33291 0.33492 0.33754 0.34778 0.44266 Eigenvalues --- 0.50361 0.51563 0.55144 0.56477 0.56996 Eigenvalues --- 0.61843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.69066662D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76209 0.44142 -0.20351 Iteration 1 RMS(Cart)= 0.00828383 RMS(Int)= 0.00002236 Iteration 2 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91182 0.00061 -0.00151 0.00267 0.00116 2.91298 R2 2.86967 -0.00002 0.00012 -0.00023 -0.00011 2.86956 R3 2.06424 0.00000 -0.00006 0.00008 0.00002 2.06426 R4 2.06741 -0.00001 0.00000 -0.00010 -0.00010 2.06731 R5 2.82226 0.00047 -0.00341 0.00204 -0.00137 2.82089 R6 2.84716 0.00053 -0.00033 0.00232 0.00198 2.84914 R7 1.93624 0.00036 -0.00147 0.00180 0.00033 1.93656 R8 2.63141 0.00051 0.00038 0.00084 0.00122 2.63263 R9 2.63407 0.00020 -0.00003 0.00042 0.00040 2.63447 R10 2.63939 0.00015 -0.00066 0.00059 -0.00007 2.63932 R11 2.04898 -0.00010 -0.00001 -0.00009 -0.00010 2.04888 R12 2.63667 0.00034 -0.00016 0.00092 0.00077 2.63744 R13 2.05062 0.00006 -0.00010 0.00014 0.00004 2.05066 R14 2.63847 0.00004 -0.00025 0.00028 0.00003 2.63850 R15 2.05085 0.00003 -0.00006 0.00004 -0.00003 2.05083 R16 2.63477 0.00046 -0.00048 0.00119 0.00071 2.63549 R17 2.05046 0.00005 -0.00013 0.00018 0.00005 2.05051 R18 2.05704 -0.00006 0.00008 -0.00020 -0.00012 2.05692 R19 2.06012 0.00004 -0.00004 0.00004 0.00000 2.06012 R20 2.05507 -0.00003 -0.00011 0.00003 -0.00009 2.05498 R21 2.06240 -0.00002 -0.00004 -0.00012 -0.00016 2.06224 R22 2.06498 -0.00005 -0.00018 0.00001 -0.00017 2.06481 R23 2.06827 0.00005 -0.00019 0.00027 0.00008 2.06836 R24 2.06681 0.00004 0.00005 0.00002 0.00007 2.06688 A1 1.99923 0.00015 0.00136 -0.00043 0.00092 2.00015 A2 1.82861 0.00006 0.00012 0.00058 0.00069 1.82930 A3 1.83739 -0.00014 -0.00043 -0.00083 -0.00126 1.83613 A4 1.94354 -0.00009 0.00075 -0.00088 -0.00013 1.94341 A5 1.94933 -0.00000 -0.00131 0.00115 -0.00016 1.94917 A6 1.89783 0.00002 -0.00054 0.00043 -0.00011 1.89773 A7 1.97849 0.00039 0.00191 0.00074 0.00265 1.98114 A8 1.97297 -0.00041 0.00082 -0.00219 -0.00137 1.97160 A9 1.82331 0.00001 -0.00159 0.00093 -0.00066 1.82265 A10 1.99600 0.00007 -0.00100 0.00044 -0.00056 1.99544 A11 1.83139 -0.00014 -0.00009 0.00048 0.00039 1.83178 A12 1.84036 0.00007 -0.00043 -0.00018 -0.00061 1.83975 A13 2.11462 0.00015 -0.00017 0.00013 -0.00004 2.11458 A14 2.04138 -0.00001 0.00133 -0.00049 0.00084 2.04223 A15 2.12704 -0.00014 -0.00120 0.00045 -0.00075 2.12629 A16 2.06748 0.00003 0.00085 -0.00053 0.00032 2.06780 A17 2.12739 0.00003 -0.00039 0.00020 -0.00019 2.12720 A18 2.08828 -0.00006 -0.00047 0.00035 -0.00012 2.08815 A19 2.10315 0.00007 -0.00021 0.00043 0.00022 2.10337 A20 2.08119 -0.00004 0.00024 -0.00044 -0.00020 2.08099 A21 2.09884 -0.00003 -0.00002 0.00000 -0.00002 2.09882 A22 2.09707 -0.00004 -0.00010 -0.00022 -0.00032 2.09674 A23 2.09316 0.00001 0.00001 0.00009 0.00010 2.09326 A24 2.09295 0.00003 0.00010 0.00013 0.00022 2.09317 A25 2.09451 0.00004 0.00004 0.00013 0.00018 2.09469 A26 2.10179 0.00001 -0.00003 0.00031 0.00028 2.10207 A27 2.08687 -0.00006 -0.00001 -0.00044 -0.00045 2.08642 A28 2.07712 0.00005 0.00062 -0.00027 0.00036 2.07748 A29 2.11190 0.00004 -0.00025 0.00045 0.00020 2.11210 A30 2.09416 -0.00008 -0.00037 -0.00019 -0.00056 2.09360 A31 1.89192 -0.00003 -0.00010 -0.00055 -0.00066 1.89126 A32 1.91575 -0.00015 0.00046 -0.00150 -0.00104 1.91471 A33 1.88964 -0.00010 0.00066 -0.00117 -0.00051 1.88913 A34 1.92120 0.00008 -0.00038 0.00066 0.00028 1.92148 A35 1.93060 0.00006 -0.00023 0.00083 0.00061 1.93121 A36 1.91432 0.00013 -0.00038 0.00164 0.00126 1.91558 A37 1.95686 -0.00002 0.00095 -0.00097 -0.00002 1.95684 A38 1.87616 -0.00006 -0.00028 -0.00046 -0.00073 1.87543 A39 1.96867 0.00004 -0.00072 0.00108 0.00036 1.96902 A40 1.87704 0.00002 -0.00015 0.00034 0.00020 1.87724 A41 1.91128 0.00001 -0.00002 0.00019 0.00016 1.91144 A42 1.86911 0.00000 0.00020 -0.00019 0.00001 1.86912 D1 -1.16857 -0.00006 -0.00425 -0.00285 -0.00710 -1.17567 D2 1.13915 0.00003 -0.00307 -0.00361 -0.00668 1.13246 D3 3.13090 -0.00008 -0.00413 -0.00431 -0.00843 3.12247 D4 0.96611 -0.00004 -0.00241 -0.00380 -0.00622 0.95989 D5 -3.00936 0.00004 -0.00124 -0.00456 -0.00580 -3.01516 D6 -1.01761 -0.00006 -0.00229 -0.00527 -0.00755 -1.02516 D7 2.96638 -0.00005 -0.00314 -0.00342 -0.00657 2.95981 D8 -1.00909 0.00003 -0.00197 -0.00418 -0.00615 -1.01524 D9 0.98266 -0.00007 -0.00302 -0.00489 -0.00790 0.97476 D10 1.05080 0.00010 0.00506 0.00419 0.00925 1.06005 D11 3.11015 0.00008 0.00525 0.00377 0.00902 3.11917 D12 -1.11662 0.00007 0.00490 0.00386 0.00877 -1.10785 D13 -1.02014 -0.00001 0.00342 0.00439 0.00780 -1.01234 D14 1.03920 -0.00003 0.00361 0.00396 0.00757 1.04678 D15 3.09563 -0.00004 0.00326 0.00406 0.00732 3.10295 D16 3.13752 0.00003 0.00450 0.00365 0.00814 -3.13753 D17 -1.08632 0.00001 0.00470 0.00322 0.00792 -1.07841 D18 0.97010 0.00000 0.00435 0.00332 0.00766 0.97776 D19 1.55234 -0.00003 -0.01065 0.00596 -0.00470 1.54764 D20 -1.57153 -0.00013 -0.00832 -0.00008 -0.00841 -1.57994 D21 -0.74410 0.00011 -0.01277 0.00801 -0.00477 -0.74886 D22 2.41521 0.00001 -0.01045 0.00197 -0.00847 2.40674 D23 -2.75199 0.00008 -0.01170 0.00770 -0.00399 -2.75599 D24 0.40732 -0.00002 -0.00937 0.00167 -0.00769 0.39962 D25 3.06971 -0.00012 0.00222 -0.00386 -0.00164 3.06808 D26 -1.11453 -0.00013 0.00197 -0.00428 -0.00231 -1.11684 D27 0.97467 -0.00012 0.00217 -0.00387 -0.00169 0.97298 D28 -0.91437 0.00012 0.00487 -0.00450 0.00036 -0.91401 D29 1.18457 0.00011 0.00462 -0.00492 -0.00031 1.18426 D30 -3.00942 0.00012 0.00482 -0.00451 0.00031 -3.00911 D31 1.08827 0.00003 0.00397 -0.00380 0.00017 1.08844 D32 -3.09597 0.00002 0.00372 -0.00423 -0.00051 -3.09647 D33 -1.00677 0.00003 0.00392 -0.00381 0.00011 -1.00666 D34 -3.12497 -0.00006 0.00127 -0.00358 -0.00232 -3.12729 D35 0.02550 -0.00010 0.00271 -0.00600 -0.00329 0.02220 D36 -0.00198 0.00005 -0.00116 0.00274 0.00158 -0.00039 D37 -3.13469 0.00001 0.00028 0.00032 0.00061 -3.13409 D38 3.12558 0.00006 -0.00130 0.00361 0.00231 3.12789 D39 -0.02117 0.00006 -0.00094 0.00319 0.00225 -0.01892 D40 0.00184 -0.00005 0.00104 -0.00247 -0.00143 0.00041 D41 3.13828 -0.00005 0.00140 -0.00289 -0.00149 3.13679 D42 0.00205 -0.00003 0.00077 -0.00169 -0.00092 0.00113 D43 -3.13665 -0.00003 0.00060 -0.00142 -0.00082 -3.13746 D44 3.13497 0.00001 -0.00063 0.00067 0.00004 3.13500 D45 -0.00373 0.00002 -0.00080 0.00094 0.00014 -0.00359 D46 -0.00203 0.00001 -0.00029 0.00043 0.00013 -0.00189 D47 -3.13867 0.00001 -0.00028 0.00042 0.00014 -3.13853 D48 3.13664 0.00000 -0.00012 0.00015 0.00003 3.13667 D49 -0.00000 0.00000 -0.00011 0.00015 0.00004 0.00004 D50 0.00187 -0.00000 0.00016 -0.00013 0.00003 0.00190 D51 -3.13374 -0.00000 -0.00002 0.00006 0.00004 -3.13371 D52 3.13851 -0.00000 0.00015 -0.00013 0.00002 3.13853 D53 0.00290 -0.00000 -0.00003 0.00006 0.00003 0.00293 D54 -0.00175 0.00002 -0.00052 0.00112 0.00060 -0.00115 D55 -3.13824 0.00002 -0.00088 0.00153 0.00065 -3.13759 D56 3.13391 0.00002 -0.00034 0.00094 0.00060 3.13450 D57 -0.00258 0.00002 -0.00069 0.00135 0.00065 -0.00193 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.039846 0.001800 NO RMS Displacement 0.008279 0.001200 NO Predicted change in Energy=-7.623367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130746 0.308069 -0.122820 2 7 0 0.045155 -0.107498 1.359121 3 6 0 1.361717 -0.080530 2.062149 4 6 0 1.822083 1.076880 2.686059 5 6 0 3.069915 1.044362 3.312585 6 6 0 3.834323 -0.123360 3.309290 7 6 0 3.354744 -1.273311 2.679138 8 6 0 2.110577 -1.256353 2.049232 9 1 0 1.736047 -2.154479 1.561513 10 1 0 3.941674 -2.185955 2.679860 11 1 0 4.801418 -0.138950 3.801484 12 1 0 3.438754 1.937883 3.805690 13 1 0 1.237406 1.989799 2.702523 14 6 0 -1.069488 0.585593 2.100980 15 1 0 -1.109769 0.183922 3.113655 16 1 0 -0.879947 1.655977 2.130914 17 1 0 -2.004201 0.391162 1.572375 18 1 0 -0.219889 -1.097042 1.331960 19 6 0 0.489271 1.765920 -0.350833 20 1 0 1.466761 2.019336 0.066512 21 1 0 0.540412 1.926143 -1.432360 22 1 0 -0.264926 2.454440 0.040844 23 1 0 0.879686 -0.358220 -0.556869 24 1 0 -0.847016 0.061262 -0.546907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.541483 0.000000 3 C 2.537792 1.492753 0.000000 4 C 3.367713 2.514158 1.393126 0.000000 5 C 4.580704 3.780473 2.397272 1.396667 0.000000 6 C 5.067740 4.261596 2.769652 2.424480 1.395674 7 C 4.554766 3.748992 2.403239 2.805797 2.419502 8 C 3.329409 2.462131 1.394101 2.435725 2.794581 9 H 3.387936 2.662745 2.166108 3.422527 3.883046 10 H 5.347742 4.609468 3.386822 3.890862 3.405181 11 H 6.116794 5.346791 3.854899 3.405710 2.153452 12 H 5.388173 4.656801 3.380534 2.146748 1.085161 13 H 3.469218 2.761313 2.170667 1.084223 2.150376 14 C 2.542217 1.507700 2.521108 2.990796 4.337408 15 H 3.468293 2.120652 2.698860 3.094506 4.271966 16 H 2.813836 2.135725 2.836413 2.818599 4.167952 17 H 2.727377 2.119905 3.433915 4.043630 5.403855 18 H 2.052722 1.024785 2.016916 3.275541 4.396737 19 C 1.518506 2.575049 3.161174 3.387311 4.538832 20 H 2.179270 2.866221 2.898799 2.806511 3.749356 21 H 2.121529 3.489032 4.112526 4.396056 5.448893 22 H 2.188664 2.897850 3.627356 3.640115 4.879936 23 H 1.092361 2.104833 2.677446 3.669360 4.662297 24 H 1.093975 2.111254 3.421371 4.313657 5.586100 6 7 8 9 10 6 C 0.000000 7 C 1.396235 0.000000 8 C 2.417171 1.394640 0.000000 9 H 3.403370 2.155394 1.088473 0.000000 10 H 2.159168 1.085084 2.148201 2.473152 0.000000 11 H 1.085252 2.153904 3.399942 4.298411 2.487455 12 H 2.156759 3.404107 3.879735 4.968196 4.304238 13 H 3.402585 3.889930 3.424431 4.327308 4.974988 14 C 5.099998 4.833592 3.675358 3.958541 5.755721 15 H 4.957493 4.716377 3.684836 3.996991 5.596568 16 H 5.174838 5.178212 4.175113 4.656954 6.189492 17 H 6.113098 5.719588 4.457925 4.524363 6.574305 18 H 4.614599 3.824128 2.443549 2.235297 4.507901 19 C 5.306152 5.160289 4.186058 4.536634 6.059827 20 H 4.551055 4.607800 3.882760 4.441652 5.535274 21 H 6.126464 5.921266 4.971438 5.200413 6.737084 22 H 5.842228 5.827412 4.842172 5.249615 6.796555 23 H 4.871573 4.175529 3.018857 2.906448 4.815891 24 H 6.067888 5.462896 4.150109 4.003393 6.196254 11 12 13 14 15 11 H 0.000000 12 H 2.483970 0.000000 13 H 4.294354 2.462845 0.000000 14 C 6.155015 5.005893 2.766841 0.000000 15 H 5.959823 4.923856 2.989892 1.090170 0.000000 16 H 6.187930 4.640638 2.218413 1.087449 1.784809 17 H 7.180975 6.083239 3.786936 1.091291 1.794018 18 H 5.677149 5.358711 3.678416 2.035797 2.367951 19 C 6.282108 5.099579 3.151636 3.135967 4.130656 20 H 5.452353 4.228102 2.646135 3.553483 4.392304 21 H 7.057898 5.986460 4.193699 4.107718 5.140495 22 H 6.821725 5.306425 3.091509 2.895526 3.912950 23 H 5.867138 5.554534 4.032964 3.428443 4.210059 24 H 7.131157 6.390198 4.315422 2.708454 3.672029 16 17 18 19 20 16 H 0.000000 17 H 1.782041 0.000000 18 H 2.941618 2.335877 0.000000 19 C 2.836532 3.435999 3.395770 0.000000 20 H 3.146557 4.118999 3.762707 1.092649 0.000000 21 H 3.845430 4.226068 4.166435 1.094527 1.764490 22 H 2.320385 3.102866 3.779158 1.093747 1.785697 23 H 3.791764 3.662247 2.307076 2.169527 2.527060 24 H 3.116878 2.437061 2.294580 2.174849 3.092556 21 22 23 24 21 H 0.000000 22 H 1.760113 0.000000 23 H 2.469800 3.094908 0.000000 24 H 2.487321 2.532110 1.776953 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.089674 -0.485230 0.850765 2 7 0 1.230634 -0.655040 -0.417850 3 6 0 -0.199996 -0.275806 -0.223451 4 6 0 -0.632402 1.033166 -0.424485 5 6 0 -1.980256 1.329623 -0.209815 6 6 0 -2.868710 0.333526 0.198038 7 6 0 -2.415760 -0.972694 0.393230 8 6 0 -1.072709 -1.284148 0.182918 9 1 0 -0.721444 -2.303574 0.331774 10 1 0 -3.103642 -1.752527 0.703208 11 1 0 -3.914684 0.573716 0.359347 12 1 0 -2.331123 2.344469 -0.366512 13 1 0 0.044177 1.816549 -0.747118 14 6 0 1.870232 -0.057902 -1.645653 15 1 0 1.240193 -0.284796 -2.505910 16 1 0 1.962843 1.018748 -1.524027 17 1 0 2.859822 -0.502028 -1.765564 18 1 0 1.216040 -1.666340 -0.582905 19 6 0 2.285959 0.954040 1.293298 20 1 0 1.338747 1.444349 1.530509 21 1 0 2.887160 0.937245 2.207773 22 1 0 2.833494 1.552459 0.559553 23 1 0 1.575329 -1.070138 1.616652 24 1 0 3.042464 -0.970310 0.619100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4014834 0.8668311 0.8344619 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.6339169127 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.64D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 0.005945 -0.000958 0.000788 Ang= 0.70 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.905910846 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0101 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 -0.000084145 0.000074203 -0.000326309 2 7 -0.000224815 0.000125537 0.000067684 3 6 0.000644916 -0.000051626 0.000098924 4 6 -0.000111163 0.000038724 0.000106413 5 6 -0.000000718 0.000005939 -0.000037087 6 6 -0.000022676 -0.000108733 -0.000032746 7 6 0.000160854 0.000101712 0.000101253 8 6 -0.000274749 0.000010548 -0.000058671 9 1 0.000021651 0.000002983 0.000008268 10 1 0.000019264 -0.000026853 -0.000016322 11 1 0.000017355 0.000011785 0.000025029 12 1 0.000023980 0.000028147 0.000024357 13 1 0.000073569 -0.000013527 -0.000032881 14 6 -0.000241549 0.000134323 0.000034444 15 1 -0.000001319 -0.000025133 0.000013979 16 1 0.000008165 -0.000047339 -0.000000327 17 1 -0.000005073 -0.000028154 -0.000017096 18 1 -0.000040254 -0.000211642 0.000013910 19 6 -0.000023409 -0.000046235 0.000081010 20 1 0.000043808 -0.000005234 0.000012245 21 1 0.000004357 0.000018400 -0.000030669 22 1 0.000009753 0.000013565 -0.000045664 23 1 0.000022134 0.000027601 0.000007506 24 1 -0.000019935 -0.000028990 0.000002751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644916 RMS 0.000114347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573858 RMS 0.000073478 Search for a local minimum. Step number 10 out of a maximum of 133 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 7 8 9 10 DE= -5.91D-06 DEPred=-7.62D-06 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 2.4000D+00 1.1159D-01 Trust test= 7.75D-01 RLast= 3.72D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00240 0.00264 0.00402 0.02161 Eigenvalues --- 0.02738 0.02778 0.02806 0.02839 0.02867 Eigenvalues --- 0.02873 0.02880 0.02893 0.03535 0.03844 Eigenvalues --- 0.04714 0.04859 0.05145 0.05773 0.05842 Eigenvalues --- 0.05900 0.06246 0.08641 0.12246 0.15255 Eigenvalues --- 0.15829 0.15988 0.16000 0.16000 0.16001 Eigenvalues --- 0.16017 0.16025 0.16051 0.16069 0.16076 Eigenvalues --- 0.18185 0.19946 0.20970 0.21970 0.22028 Eigenvalues --- 0.22239 0.26882 0.28509 0.29287 0.29844 Eigenvalues --- 0.31959 0.32087 0.32106 0.32131 0.32198 Eigenvalues --- 0.32273 0.32320 0.32489 0.33212 0.33235 Eigenvalues --- 0.33294 0.33497 0.33784 0.35052 0.41756 Eigenvalues --- 0.50315 0.50814 0.54418 0.56291 0.56744 Eigenvalues --- 0.62371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.69861467D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91590 0.14360 -0.06324 0.00374 Iteration 1 RMS(Cart)= 0.00112605 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91298 0.00030 -0.00002 0.00113 0.00111 2.91409 R2 2.86956 -0.00001 -0.00003 -0.00007 -0.00010 2.86946 R3 2.06426 -0.00000 -0.00001 -0.00004 -0.00004 2.06422 R4 2.06731 0.00002 0.00000 0.00001 0.00001 2.06733 R5 2.82089 0.00057 -0.00010 0.00163 0.00153 2.82242 R6 2.84914 0.00021 0.00004 0.00068 0.00072 2.84986 R7 1.93656 0.00021 0.00007 0.00019 0.00026 1.93682 R8 2.63263 0.00006 0.00004 0.00006 0.00011 2.63273 R9 2.63447 -0.00007 0.00003 -0.00012 -0.00009 2.63438 R10 2.63932 0.00004 0.00001 0.00015 0.00016 2.63948 R11 2.04888 -0.00005 0.00001 -0.00014 -0.00014 2.04875 R12 2.63744 0.00004 0.00004 0.00014 0.00017 2.63762 R13 2.05066 0.00004 -0.00001 0.00010 0.00009 2.05075 R14 2.63850 -0.00008 0.00003 -0.00008 -0.00005 2.63845 R15 2.05083 0.00003 -0.00001 0.00005 0.00004 2.05087 R16 2.63549 0.00016 0.00002 0.00039 0.00041 2.63590 R17 2.05051 0.00003 -0.00001 0.00007 0.00007 2.05058 R18 2.05692 -0.00001 -0.00000 -0.00007 -0.00007 2.05684 R19 2.06012 0.00002 -0.00002 0.00007 0.00005 2.06017 R20 2.05498 -0.00005 -0.00001 -0.00013 -0.00014 2.05484 R21 2.06224 0.00002 -0.00001 0.00000 -0.00001 2.06224 R22 2.06481 0.00004 0.00000 0.00010 0.00010 2.06491 R23 2.06836 0.00003 -0.00001 0.00009 0.00008 2.06844 R24 2.06688 -0.00001 -0.00002 -0.00003 -0.00005 2.06683 A1 2.00015 -0.00002 0.00002 -0.00027 -0.00025 1.99991 A2 1.82930 0.00001 -0.00014 -0.00016 -0.00031 1.82899 A3 1.83613 -0.00000 0.00008 -0.00012 -0.00004 1.83609 A4 1.94341 -0.00003 -0.00007 -0.00038 -0.00045 1.94296 A5 1.94917 0.00004 0.00009 0.00065 0.00074 1.94991 A6 1.89773 0.00000 0.00003 0.00027 0.00030 1.89802 A7 1.98114 -0.00003 -0.00013 0.00025 0.00012 1.98126 A8 1.97160 -0.00008 0.00003 -0.00024 -0.00021 1.97139 A9 1.82265 0.00003 0.00003 -0.00009 -0.00006 1.82259 A10 1.99544 0.00015 -0.00010 0.00092 0.00082 1.99626 A11 1.83178 -0.00005 0.00019 -0.00071 -0.00052 1.83126 A12 1.83975 -0.00003 0.00002 -0.00033 -0.00032 1.83943 A13 2.11458 0.00010 -0.00004 0.00019 0.00015 2.11473 A14 2.04223 -0.00011 0.00002 -0.00049 -0.00047 2.04175 A15 2.12629 0.00001 0.00002 0.00032 0.00034 2.12663 A16 2.06780 -0.00002 -0.00002 -0.00024 -0.00026 2.06754 A17 2.12720 0.00004 -0.00002 0.00023 0.00021 2.12741 A18 2.08815 -0.00002 0.00004 0.00002 0.00006 2.08821 A19 2.10337 0.00001 0.00001 0.00008 0.00009 2.10346 A20 2.08099 0.00001 -0.00001 0.00001 -0.00001 2.08098 A21 2.09882 -0.00002 0.00001 -0.00009 -0.00008 2.09874 A22 2.09674 -0.00000 0.00000 0.00002 0.00002 2.09677 A23 2.09326 -0.00001 0.00001 -0.00011 -0.00011 2.09315 A24 2.09317 0.00002 -0.00001 0.00009 0.00008 2.09326 A25 2.09469 0.00000 0.00001 0.00000 0.00001 2.09469 A26 2.10207 0.00001 0.00001 0.00007 0.00008 2.10215 A27 2.08642 -0.00001 -0.00001 -0.00008 -0.00009 2.08633 A28 2.07748 -0.00001 -0.00002 -0.00018 -0.00020 2.07728 A29 2.11210 0.00002 -0.00000 0.00019 0.00019 2.11229 A30 2.09360 -0.00001 0.00002 -0.00001 0.00000 2.09360 A31 1.89126 -0.00001 -0.00004 -0.00019 -0.00023 1.89103 A32 1.91471 -0.00001 -0.00001 -0.00017 -0.00018 1.91453 A33 1.88913 -0.00003 -0.00002 -0.00031 -0.00033 1.88880 A34 1.92148 0.00001 -0.00001 0.00017 0.00016 1.92164 A35 1.93121 0.00001 0.00004 0.00013 0.00017 1.93138 A36 1.91558 0.00003 0.00004 0.00035 0.00039 1.91597 A37 1.95684 -0.00003 -0.00003 -0.00018 -0.00022 1.95663 A38 1.87543 0.00001 -0.00004 -0.00005 -0.00009 1.87534 A39 1.96902 0.00005 0.00003 0.00039 0.00041 1.96943 A40 1.87724 -0.00000 0.00005 -0.00014 -0.00009 1.87715 A41 1.91144 0.00000 0.00000 0.00016 0.00016 1.91161 A42 1.86912 -0.00003 -0.00001 -0.00021 -0.00021 1.86891 D1 -1.17567 -0.00003 0.00129 -0.00024 0.00105 -1.17462 D2 1.13246 0.00008 0.00105 0.00111 0.00216 1.13463 D3 3.12247 0.00003 0.00110 0.00055 0.00165 3.12412 D4 0.95989 -0.00007 0.00111 -0.00099 0.00012 0.96001 D5 -3.01516 0.00004 0.00087 0.00036 0.00123 -3.01394 D6 -1.02516 -0.00001 0.00092 -0.00020 0.00072 -1.02444 D7 2.95981 -0.00006 0.00111 -0.00081 0.00030 2.96011 D8 -1.01524 0.00005 0.00087 0.00054 0.00141 -1.01383 D9 0.97476 -0.00001 0.00092 -0.00002 0.00090 0.97566 D10 1.06005 -0.00001 -0.00055 -0.00056 -0.00110 1.05895 D11 3.11917 -0.00002 -0.00054 -0.00086 -0.00139 3.11778 D12 -1.10785 -0.00002 -0.00055 -0.00092 -0.00147 -1.10932 D13 -1.01234 0.00002 -0.00032 0.00012 -0.00020 -1.01254 D14 1.04678 0.00000 -0.00031 -0.00018 -0.00049 1.04629 D15 3.10295 -0.00000 -0.00032 -0.00024 -0.00057 3.10238 D16 -3.13753 0.00001 -0.00037 -0.00041 -0.00078 -3.13831 D17 -1.07841 -0.00001 -0.00036 -0.00071 -0.00107 -1.07948 D18 0.97776 -0.00001 -0.00037 -0.00078 -0.00115 0.97661 D19 1.54764 0.00001 -0.00083 0.00084 0.00001 1.54765 D20 -1.57994 -0.00002 -0.00077 -0.00070 -0.00147 -1.58141 D21 -0.74886 0.00001 -0.00065 0.00004 -0.00061 -0.74947 D22 2.40674 -0.00002 -0.00059 -0.00150 -0.00209 2.40465 D23 -2.75599 0.00000 -0.00074 0.00043 -0.00031 -2.75630 D24 0.39962 -0.00003 -0.00068 -0.00111 -0.00180 0.39783 D25 3.06808 -0.00002 -0.00070 -0.00004 -0.00074 3.06734 D26 -1.11684 -0.00002 -0.00074 -0.00005 -0.00079 -1.11763 D27 0.97298 -0.00001 -0.00071 0.00009 -0.00062 0.97235 D28 -0.91401 -0.00000 -0.00095 0.00098 0.00003 -0.91398 D29 1.18426 0.00000 -0.00100 0.00098 -0.00002 1.18424 D30 -3.00911 0.00001 -0.00097 0.00112 0.00015 -3.00896 D31 1.08844 -0.00000 -0.00076 0.00038 -0.00038 1.08807 D32 -3.09647 0.00000 -0.00080 0.00037 -0.00043 -3.09690 D33 -1.00666 0.00001 -0.00077 0.00051 -0.00026 -1.00692 D34 -3.12729 -0.00001 0.00002 -0.00082 -0.00080 -3.12809 D35 0.02220 -0.00004 0.00006 -0.00204 -0.00198 0.02022 D36 -0.00039 0.00001 -0.00004 0.00079 0.00075 0.00036 D37 -3.13409 -0.00002 -0.00000 -0.00044 -0.00044 -3.13452 D38 3.12789 0.00001 -0.00000 0.00074 0.00073 3.12862 D39 -0.01892 0.00002 -0.00003 0.00101 0.00099 -0.01793 D40 0.00041 -0.00001 0.00006 -0.00081 -0.00076 -0.00035 D41 3.13679 -0.00001 0.00003 -0.00054 -0.00050 3.13629 D42 0.00113 -0.00001 0.00001 -0.00053 -0.00052 0.00061 D43 -3.13746 -0.00001 0.00001 -0.00038 -0.00038 -3.13784 D44 3.13500 0.00002 -0.00003 0.00066 0.00064 3.13564 D45 -0.00359 0.00002 -0.00003 0.00081 0.00078 -0.00281 D46 -0.00189 0.00001 -0.00000 0.00032 0.00032 -0.00157 D47 -3.13853 0.00001 -0.00001 0.00024 0.00023 -3.13830 D48 3.13667 0.00001 0.00000 0.00017 0.00017 3.13684 D49 0.00004 0.00000 -0.00000 0.00008 0.00008 0.00012 D50 0.00190 -0.00001 0.00002 -0.00034 -0.00032 0.00158 D51 -3.13371 -0.00001 0.00000 -0.00024 -0.00024 -3.13394 D52 3.13853 -0.00001 0.00002 -0.00025 -0.00023 3.13830 D53 0.00293 -0.00000 0.00001 -0.00015 -0.00015 0.00278 D54 -0.00115 0.00001 -0.00004 0.00057 0.00053 -0.00062 D55 -3.13759 0.00000 -0.00002 0.00030 0.00028 -3.13731 D56 3.13450 0.00001 -0.00003 0.00047 0.00045 3.13495 D57 -0.00193 0.00000 -0.00000 0.00020 0.00020 -0.00174 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-1.346232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129796 0.308736 -0.123457 2 7 0 0.045122 -0.107172 1.359054 3 6 0 1.362692 -0.079861 2.061900 4 6 0 1.823150 1.077559 2.685848 5 6 0 3.070975 1.044526 3.312557 6 6 0 3.834796 -0.123692 3.309891 7 6 0 3.354872 -1.273551 2.679894 8 6 0 2.110606 -1.256237 2.049714 9 1 0 1.735700 -2.154352 1.562347 10 1 0 3.941372 -2.186514 2.680881 11 1 0 4.801730 -0.139538 3.802439 12 1 0 3.440267 1.938027 3.805463 13 1 0 1.239292 1.990933 2.701324 14 6 0 -1.070678 0.584638 2.101141 15 1 0 -1.110616 0.182301 3.113591 16 1 0 -0.882037 1.655092 2.131558 17 1 0 -2.004900 0.389223 1.572038 18 1 0 -0.219056 -1.097091 1.331857 19 6 0 0.489108 1.766391 -0.351153 20 1 0 1.466678 2.019047 0.066607 21 1 0 0.540916 1.926583 -1.432697 22 1 0 -0.264766 2.455560 0.039922 23 1 0 0.878668 -0.357466 -0.557703 24 1 0 -0.848236 0.061908 -0.546924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.542073 0.000000 3 C 2.539060 1.493562 0.000000 4 C 3.369085 2.515026 1.393181 0.000000 5 C 4.582369 3.781318 2.397211 1.396754 0.000000 6 C 5.069703 4.262354 2.769603 2.424696 1.395766 7 C 4.556700 3.749599 2.403246 2.806052 2.419575 8 C 3.330979 2.462434 1.394054 2.435961 2.794744 9 H 3.389346 2.662766 2.166149 3.422741 3.883171 10 H 5.349644 4.609951 3.386844 3.891151 3.405323 11 H 6.118871 5.347569 3.854870 3.405883 2.153487 12 H 5.389825 4.657764 3.380562 2.146860 1.085208 13 H 3.469893 2.762205 2.170778 1.084150 2.150430 14 C 2.542852 1.508080 2.522774 2.993175 4.339621 15 H 3.468874 2.120831 2.700376 3.097004 4.274192 16 H 2.814528 2.135875 2.837908 2.821138 4.170593 17 H 2.727290 2.119991 3.435212 4.045782 5.405861 18 H 2.053286 1.024923 2.017336 3.276126 4.397044 19 C 1.518455 2.575300 3.161426 3.387851 4.539812 20 H 2.179114 2.865667 2.897830 2.806046 3.749620 21 H 2.121452 3.489391 4.112584 4.396292 5.449464 22 H 2.188887 2.898920 3.628412 3.641319 4.881426 23 H 1.092339 2.105089 2.678369 3.670418 4.663765 24 H 1.093982 2.111736 3.422611 4.314936 5.587606 6 7 8 9 10 6 C 0.000000 7 C 1.396209 0.000000 8 C 2.417341 1.394856 0.000000 9 H 3.403483 2.155560 1.088435 0.000000 10 H 2.159223 1.085119 2.148369 2.473286 0.000000 11 H 1.085273 2.153949 3.400179 4.298608 2.487613 12 H 2.156833 3.404178 3.879946 4.968368 4.304373 13 H 3.402738 3.890114 3.424602 4.327479 4.975210 14 C 5.101615 4.834595 3.675872 3.958298 5.756390 15 H 4.958756 4.716797 3.684765 3.995975 5.596525 16 H 5.176973 5.179673 4.175937 4.657081 6.190716 17 H 6.114349 5.720080 4.457926 4.523489 6.574352 18 H 4.614524 3.823780 2.442943 2.234277 4.507312 19 C 5.307474 5.161500 4.186848 4.537367 6.061089 20 H 4.551725 4.608226 3.882634 4.441494 5.535818 21 H 6.127431 5.922213 4.972068 5.201137 6.738115 22 H 5.843941 5.829022 4.843459 5.250803 6.798169 23 H 4.873564 4.177658 3.020609 2.908249 4.818090 24 H 6.069618 5.464606 4.151479 4.004692 6.197941 11 12 13 14 15 11 H 0.000000 12 H 2.483921 0.000000 13 H 4.294453 2.462968 0.000000 14 C 6.156624 5.008493 2.770171 0.000000 15 H 5.961034 4.926642 2.993857 1.090195 0.000000 16 H 6.190133 4.643740 2.222040 1.087374 1.784868 17 H 7.182235 6.085789 3.790191 1.091288 1.794143 18 H 5.677057 5.359226 3.679417 2.035994 2.367762 19 C 6.283598 5.100613 3.151319 3.137390 4.131938 20 H 5.453302 4.228553 2.644661 3.554579 4.393198 21 H 7.059040 5.987043 4.193090 4.109266 5.141869 22 H 6.823522 5.307957 3.092108 2.898011 3.915432 23 H 5.869306 5.555924 4.033148 3.428842 4.210344 24 H 7.132998 6.391741 4.316252 2.708316 3.671880 16 17 18 19 20 16 H 0.000000 17 H 1.782220 0.000000 18 H 2.941696 2.335820 0.000000 19 C 2.838358 3.437344 3.396107 0.000000 20 H 3.148483 4.120012 3.762030 1.092703 0.000000 21 H 3.847391 4.227658 4.166883 1.094570 1.764510 22 H 2.323082 3.105671 3.780544 1.093719 1.785820 23 H 3.792439 3.661735 2.307049 2.169144 2.526526 24 H 3.116671 2.436186 2.295422 2.175334 3.092837 21 22 23 24 21 H 0.000000 22 H 1.759986 0.000000 23 H 2.469124 3.094788 0.000000 24 H 2.488243 2.532666 1.777129 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.091060 -0.481930 0.852332 2 7 0 1.230896 -0.656162 -0.415638 3 6 0 -0.200381 -0.275918 -0.221762 4 6 0 -0.633000 1.032363 -0.427177 5 6 0 -1.981098 1.328950 -0.213664 6 6 0 -2.869465 0.333669 0.196682 7 6 0 -2.416185 -0.971793 0.395947 8 6 0 -1.072791 -1.283551 0.186849 9 1 0 -0.721329 -2.302437 0.338630 10 1 0 -3.103879 -1.750981 0.708081 11 1 0 -3.915590 0.574088 0.356802 12 1 0 -2.332311 2.343260 -0.373350 13 1 0 0.043517 1.815140 -0.751160 14 6 0 1.870911 -0.064519 -1.646347 15 1 0 1.240576 -0.294988 -2.505467 16 1 0 1.963890 1.012527 -1.529262 17 1 0 2.860190 -0.509906 -1.764109 18 1 0 1.215634 -1.668225 -0.576764 19 6 0 2.286371 0.958843 1.290206 20 1 0 1.338638 1.449210 1.525457 21 1 0 2.887054 0.945270 2.205126 22 1 0 2.834083 1.555425 0.555140 23 1 0 1.576959 -1.064262 1.620313 24 1 0 3.043757 -0.967670 0.621631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4009289 0.8663634 0.8340107 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.5401378266 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.65D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001670 -0.000014 -0.000047 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) = -405.905912208 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0101 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 0.000004202 0.000014364 -0.000042779 2 7 -0.000100684 0.000092100 0.000014917 3 6 0.000184738 -0.000046858 0.000036831 4 6 0.000015217 -0.000047129 0.000024413 5 6 -0.000037596 -0.000010787 -0.000030340 6 6 -0.000053659 -0.000052143 -0.000046825 7 6 0.000034223 0.000071069 0.000039905 8 6 -0.000079700 0.000073353 0.000010633 9 1 0.000016725 -0.000008530 -0.000002452 10 1 0.000005351 -0.000006598 -0.000005779 11 1 0.000007224 0.000006168 0.000010575 12 1 0.000008548 0.000003319 0.000009852 13 1 0.000005076 0.000012623 -0.000012803 14 6 0.000017679 0.000002043 -0.000008440 15 1 -0.000013924 -0.000004441 0.000004761 16 1 0.000009140 0.000021898 0.000002833 17 1 -0.000008233 -0.000008244 -0.000001313 18 1 -0.000006609 -0.000089456 -0.000004495 19 6 -0.000019442 -0.000028334 0.000018239 20 1 0.000006469 -0.000002648 -0.000002321 21 1 0.000009471 0.000015010 -0.000012864 22 1 -0.000007343 0.000004540 0.000000023 23 1 0.000005065 -0.000008853 -0.000008181 24 1 -0.000001940 -0.000002464 0.000005608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184738 RMS 0.000038089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108388 RMS 0.000019202 Search for a local minimum. Step number 11 out of a maximum of 133 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 7 8 9 10 11 DE= -1.36D-06 DEPred=-1.35D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-03 DXNew= 2.4000D+00 2.1765D-02 Trust test= 1.01D+00 RLast= 7.25D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00240 0.00267 0.00438 0.02046 Eigenvalues --- 0.02721 0.02774 0.02804 0.02839 0.02867 Eigenvalues --- 0.02870 0.02880 0.02892 0.03687 0.03877 Eigenvalues --- 0.04688 0.04893 0.05157 0.05778 0.05839 Eigenvalues --- 0.05900 0.06250 0.08620 0.12219 0.15111 Eigenvalues --- 0.15834 0.15987 0.16000 0.16001 0.16006 Eigenvalues --- 0.16024 0.16041 0.16055 0.16074 0.16111 Eigenvalues --- 0.17877 0.19866 0.20696 0.21999 0.22036 Eigenvalues --- 0.22257 0.26644 0.28712 0.29730 0.30383 Eigenvalues --- 0.31963 0.32092 0.32104 0.32145 0.32200 Eigenvalues --- 0.32306 0.32380 0.32592 0.33212 0.33241 Eigenvalues --- 0.33290 0.33517 0.34005 0.35081 0.38089 Eigenvalues --- 0.50264 0.50655 0.54113 0.56255 0.56715 Eigenvalues --- 0.64408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-2.16941036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01886 0.04372 -0.03179 -0.05988 0.02909 Iteration 1 RMS(Cart)= 0.00071393 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91409 0.00004 0.00031 -0.00013 0.00018 2.91428 R2 2.86946 -0.00001 -0.00002 -0.00001 -0.00003 2.86943 R3 2.06422 0.00001 0.00001 0.00001 0.00002 2.06424 R4 2.06733 -0.00000 -0.00001 -0.00000 -0.00001 2.06732 R5 2.82242 0.00011 0.00045 -0.00001 0.00043 2.82286 R6 2.84986 0.00000 0.00017 -0.00016 0.00001 2.84987 R7 1.93682 0.00009 0.00023 -0.00002 0.00022 1.93704 R8 2.63273 -0.00003 0.00002 -0.00008 -0.00007 2.63266 R9 2.63438 -0.00008 0.00002 -0.00016 -0.00014 2.63424 R10 2.63948 -0.00005 0.00009 -0.00014 -0.00005 2.63943 R11 2.04875 0.00001 -0.00001 0.00001 0.00001 2.04875 R12 2.63762 -0.00002 0.00007 -0.00010 -0.00003 2.63759 R13 2.05075 0.00001 0.00002 0.00001 0.00003 2.05077 R14 2.63845 -0.00008 0.00004 -0.00015 -0.00011 2.63834 R15 2.05087 0.00001 0.00001 0.00002 0.00003 2.05090 R16 2.63590 0.00001 0.00012 -0.00007 0.00004 2.63594 R17 2.05058 0.00001 0.00002 0.00000 0.00002 2.05060 R18 2.05684 0.00000 -0.00002 0.00002 -0.00000 2.05684 R19 2.06017 0.00001 0.00001 0.00001 0.00002 2.06019 R20 2.05484 0.00002 0.00001 0.00004 0.00005 2.05489 R21 2.06224 0.00001 -0.00000 0.00002 0.00002 2.06225 R22 2.06491 0.00000 0.00002 0.00000 0.00002 2.06493 R23 2.06844 0.00002 0.00003 0.00001 0.00004 2.06848 R24 2.06683 0.00001 -0.00000 0.00002 0.00002 2.06684 A1 1.99991 -0.00003 -0.00015 -0.00006 -0.00021 1.99970 A2 1.82899 0.00001 0.00003 0.00004 0.00006 1.82905 A3 1.83609 0.00000 -0.00002 -0.00004 -0.00006 1.83603 A4 1.94296 0.00001 -0.00012 0.00018 0.00006 1.94302 A5 1.94991 0.00001 0.00019 -0.00009 0.00010 1.95001 A6 1.89802 -0.00000 0.00008 -0.00003 0.00005 1.89807 A7 1.98126 0.00001 -0.00011 0.00007 -0.00004 1.98122 A8 1.97139 -0.00001 -0.00020 0.00008 -0.00012 1.97127 A9 1.82259 -0.00000 0.00019 -0.00015 0.00003 1.82262 A10 1.99626 0.00000 0.00013 -0.00002 0.00011 1.99638 A11 1.83126 -0.00001 0.00001 -0.00012 -0.00010 1.83116 A12 1.83943 0.00001 0.00002 0.00011 0.00013 1.83956 A13 2.11473 -0.00002 0.00003 -0.00008 -0.00006 2.11468 A14 2.04175 0.00001 -0.00015 0.00014 -0.00002 2.04174 A15 2.12663 0.00001 0.00014 -0.00005 0.00008 2.12671 A16 2.06754 0.00000 -0.00011 0.00008 -0.00003 2.06751 A17 2.12741 0.00000 0.00005 -0.00000 0.00005 2.12746 A18 2.08821 -0.00000 0.00006 -0.00008 -0.00002 2.08820 A19 2.10346 -0.00001 0.00004 -0.00006 -0.00002 2.10344 A20 2.08098 0.00001 -0.00005 0.00010 0.00005 2.08103 A21 2.09874 -0.00001 0.00000 -0.00004 -0.00004 2.09871 A22 2.09677 0.00000 -0.00000 0.00003 0.00002 2.09679 A23 2.09315 -0.00001 0.00000 -0.00006 -0.00006 2.09309 A24 2.09326 0.00001 0.00000 0.00003 0.00004 2.09329 A25 2.09469 -0.00000 0.00000 -0.00000 -0.00000 2.09469 A26 2.10215 0.00000 0.00002 0.00000 0.00003 2.10218 A27 2.08633 -0.00000 -0.00003 0.00000 -0.00002 2.08630 A28 2.07728 -0.00001 -0.00007 0.00002 -0.00006 2.07723 A29 2.11229 0.00002 0.00005 0.00009 0.00014 2.11243 A30 2.09360 -0.00001 0.00002 -0.00010 -0.00008 2.09352 A31 1.89103 0.00001 -0.00002 0.00010 0.00007 1.89110 A32 1.91453 -0.00000 -0.00013 0.00011 -0.00002 1.91451 A33 1.88880 -0.00000 -0.00013 0.00005 -0.00008 1.88872 A34 1.92164 -0.00000 0.00007 -0.00003 0.00004 1.92168 A35 1.93138 -0.00001 0.00007 -0.00015 -0.00008 1.93130 A36 1.91597 0.00001 0.00013 -0.00006 0.00007 1.91604 A37 1.95663 -0.00001 -0.00014 0.00006 -0.00008 1.95654 A38 1.87534 0.00002 -0.00000 0.00016 0.00016 1.87550 A39 1.96943 -0.00000 0.00013 -0.00010 0.00003 1.96947 A40 1.87715 -0.00001 0.00003 -0.00011 -0.00008 1.87707 A41 1.91161 0.00000 0.00002 -0.00001 0.00001 1.91162 A42 1.86891 -0.00001 -0.00003 0.00000 -0.00003 1.86888 D1 -1.17462 -0.00000 0.00015 -0.00048 -0.00033 -1.17495 D2 1.13463 -0.00000 0.00004 -0.00036 -0.00032 1.13430 D3 3.12412 0.00000 0.00007 -0.00029 -0.00021 3.12390 D4 0.96001 -0.00000 -0.00007 -0.00027 -0.00034 0.95966 D5 -3.01394 -0.00000 -0.00018 -0.00015 -0.00033 -3.01427 D6 -1.02444 0.00000 -0.00015 -0.00007 -0.00022 -1.02466 D7 2.96011 -0.00000 0.00001 -0.00031 -0.00029 2.95982 D8 -1.01383 -0.00000 -0.00010 -0.00018 -0.00028 -1.01411 D9 0.97566 0.00000 -0.00006 -0.00011 -0.00017 0.97549 D10 1.05895 0.00000 -0.00018 -0.00019 -0.00037 1.05857 D11 3.11778 0.00000 -0.00023 -0.00019 -0.00042 3.11735 D12 -1.10932 0.00000 -0.00020 -0.00015 -0.00035 -1.10966 D13 -1.01254 0.00000 -0.00003 -0.00032 -0.00035 -1.01289 D14 1.04629 -0.00000 -0.00007 -0.00033 -0.00040 1.04589 D15 3.10238 0.00000 -0.00004 -0.00028 -0.00032 3.10206 D16 -3.13831 -0.00001 -0.00017 -0.00035 -0.00052 -3.13883 D17 -1.07948 -0.00001 -0.00022 -0.00036 -0.00058 -1.08005 D18 0.97661 -0.00000 -0.00018 -0.00031 -0.00050 0.97612 D19 1.54765 0.00000 0.00131 -0.00006 0.00126 1.54890 D20 -1.58141 -0.00000 0.00073 0.00010 0.00083 -1.58058 D21 -0.74947 0.00001 0.00159 -0.00023 0.00136 -0.74811 D22 2.40465 0.00000 0.00101 -0.00007 0.00094 2.40559 D23 -2.75630 0.00000 0.00149 -0.00028 0.00122 -2.75508 D24 0.39783 -0.00001 0.00091 -0.00012 0.00079 0.39862 D25 3.06734 -0.00001 -0.00039 -0.00030 -0.00069 3.06665 D26 -1.11763 -0.00000 -0.00039 -0.00022 -0.00061 -1.11824 D27 0.97235 -0.00000 -0.00038 -0.00020 -0.00058 0.97177 D28 -0.91398 -0.00000 -0.00062 -0.00013 -0.00076 -0.91473 D29 1.18424 0.00000 -0.00062 -0.00005 -0.00067 1.18356 D30 -3.00896 0.00000 -0.00062 -0.00003 -0.00065 -3.00961 D31 1.08807 -0.00000 -0.00052 -0.00022 -0.00074 1.08732 D32 -3.09690 -0.00000 -0.00053 -0.00014 -0.00066 -3.09757 D33 -1.00692 0.00000 -0.00052 -0.00012 -0.00064 -1.00756 D34 -3.12809 -0.00001 -0.00033 -0.00001 -0.00034 -3.12843 D35 0.02022 -0.00001 -0.00062 -0.00001 -0.00063 0.01959 D36 0.00036 0.00000 0.00028 -0.00018 0.00010 0.00045 D37 -3.13452 -0.00000 -0.00001 -0.00017 -0.00018 -3.13471 D38 3.12862 0.00000 0.00033 -0.00009 0.00024 3.12886 D39 -0.01793 0.00001 0.00029 0.00013 0.00041 -0.01752 D40 -0.00035 -0.00000 -0.00025 0.00007 -0.00018 -0.00053 D41 3.13629 0.00000 -0.00030 0.00029 -0.00001 3.13628 D42 0.00061 0.00000 -0.00017 0.00014 -0.00003 0.00058 D43 -3.13784 0.00000 -0.00014 0.00015 0.00001 -3.13783 D44 3.13564 0.00001 0.00011 0.00014 0.00025 3.13589 D45 -0.00281 0.00001 0.00014 0.00015 0.00029 -0.00252 D46 -0.00157 0.00000 0.00006 -0.00001 0.00005 -0.00152 D47 -3.13830 0.00000 0.00005 -0.00001 0.00004 -3.13825 D48 3.13684 0.00000 0.00002 -0.00001 0.00001 3.13685 D49 0.00012 -0.00000 0.00002 -0.00002 0.00000 0.00012 D50 0.00158 -0.00000 -0.00003 -0.00011 -0.00013 0.00144 D51 -3.13394 -0.00000 0.00000 -0.00012 -0.00012 -3.13406 D52 3.13830 -0.00000 -0.00003 -0.00010 -0.00013 3.13817 D53 0.00278 -0.00000 0.00000 -0.00012 -0.00011 0.00267 D54 -0.00062 0.00000 0.00012 0.00007 0.00020 -0.00043 D55 -3.13731 -0.00000 0.00017 -0.00014 0.00003 -3.13729 D56 3.13495 0.00000 0.00009 0.00009 0.00018 3.13513 D57 -0.00174 -0.00000 0.00014 -0.00013 0.00001 -0.00172 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002589 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-1.058782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129584 0.308289 -0.123535 2 7 0 0.045030 -0.107050 1.359242 3 6 0 1.362944 -0.079766 2.061933 4 6 0 1.823045 1.077382 2.686569 5 6 0 3.070805 1.044261 3.313343 6 6 0 3.834847 -0.123792 3.310071 7 6 0 3.355268 -1.273338 2.679370 8 6 0 2.110984 -1.255970 2.049178 9 1 0 1.736395 -2.153932 1.561287 10 1 0 3.942002 -2.186166 2.679787 11 1 0 4.801737 -0.139679 3.802739 12 1 0 3.439909 1.937536 3.806833 13 1 0 1.239105 1.990703 2.702324 14 6 0 -1.070546 0.585402 2.101080 15 1 0 -1.111045 0.183085 3.113525 16 1 0 -0.881286 1.655773 2.131510 17 1 0 -2.004732 0.390435 1.571726 18 1 0 -0.219307 -1.097056 1.332499 19 6 0 0.488780 1.765906 -0.351529 20 1 0 1.466192 2.018728 0.066529 21 1 0 0.541035 1.925944 -1.433098 22 1 0 -0.265293 2.455123 0.039102 23 1 0 0.878486 -0.358004 -0.557621 24 1 0 -0.848487 0.061237 -0.546771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.542169 0.000000 3 C 2.539298 1.493792 0.000000 4 C 3.369866 2.515157 1.393145 0.000000 5 C 4.583074 3.781447 2.397135 1.396728 0.000000 6 C 5.070041 4.262479 2.769493 2.424648 1.395750 7 C 4.556629 3.749753 2.403165 2.806001 2.419526 8 C 3.330696 2.462559 1.393981 2.435920 2.794716 9 H 3.388658 2.662943 2.166167 3.422741 3.883142 10 H 5.349342 4.610093 3.386770 3.891114 3.405296 11 H 6.119258 5.347710 3.854776 3.405830 2.153450 12 H 5.390778 4.657922 3.380527 2.146882 1.085223 13 H 3.470883 2.762291 2.170778 1.084154 2.150400 14 C 2.542836 1.508085 2.523064 2.992944 4.339461 15 H 3.468919 2.120895 2.701029 3.096925 4.274274 16 H 2.814747 2.135885 2.837869 2.820644 4.170096 17 H 2.726896 2.119945 3.435496 4.045572 5.405719 18 H 2.053474 1.025038 2.017541 3.276108 4.397024 19 C 1.518437 2.575192 3.161560 3.388859 4.540805 20 H 2.179047 2.865264 2.897580 2.806793 3.750489 21 H 2.121569 3.489448 4.112620 4.397188 5.450303 22 H 2.188898 2.898931 3.628865 3.642583 4.882698 23 H 1.092351 2.105229 2.678465 3.671143 4.664437 24 H 1.093977 2.111772 3.422812 4.315568 5.588172 6 7 8 9 10 6 C 0.000000 7 C 1.396150 0.000000 8 C 2.417308 1.394879 0.000000 9 H 3.403412 2.155530 1.088435 0.000000 10 H 2.159196 1.085132 2.148385 2.473214 0.000000 11 H 1.085289 2.153930 3.400182 4.298563 2.487625 12 H 2.156809 3.404122 3.879932 4.968355 4.304330 13 H 3.402693 3.890069 3.424567 4.327500 4.975178 14 C 5.101715 4.834994 3.676340 3.959071 5.756920 15 H 4.959299 4.717797 3.685808 3.997375 5.597746 16 H 5.176656 5.179598 4.175968 4.657388 6.190736 17 H 6.114487 5.720544 4.458445 4.524373 6.574977 18 H 4.614563 3.823967 2.443182 2.234748 4.507531 19 C 5.307959 5.161406 4.186487 4.536578 6.060734 20 H 4.552085 4.607955 3.882048 4.440540 5.535331 21 H 6.127664 5.921800 4.971475 5.200059 6.737348 22 H 5.844757 5.829315 4.843482 5.250447 6.798244 23 H 4.873804 4.177368 3.020065 2.907084 4.817481 24 H 6.069850 5.464489 4.151199 4.004060 6.197603 11 12 13 14 15 11 H 0.000000 12 H 2.483831 0.000000 13 H 4.294390 2.462986 0.000000 14 C 6.156711 5.008200 2.769631 0.000000 15 H 5.961559 4.926454 2.993289 1.090205 0.000000 16 H 6.189782 4.643147 2.221275 1.087401 1.784924 17 H 7.182372 6.085502 3.789669 1.091298 1.794106 18 H 5.677106 5.359192 3.679353 2.036170 2.367702 19 C 6.284170 5.102018 3.152703 3.136937 4.131751 20 H 5.453792 4.229896 2.645707 3.553711 4.392713 21 H 7.059347 5.988362 4.194426 4.109094 5.141859 22 H 6.824424 5.309634 3.093809 2.897593 3.915295 23 H 5.869609 5.556874 4.034068 3.428910 4.210501 24 H 7.133277 6.392551 4.317117 2.708352 3.671723 16 17 18 19 20 16 H 0.000000 17 H 1.782294 0.000000 18 H 2.941888 2.336152 0.000000 19 C 2.838079 3.436340 3.396159 0.000000 20 H 3.147465 4.118771 3.761874 1.092715 0.000000 21 H 3.847391 4.227018 4.167155 1.094593 1.764485 22 H 2.323054 3.104436 3.780605 1.093727 1.785843 23 H 3.792561 3.661588 2.307358 2.169179 2.526621 24 H 3.117181 2.435838 2.295467 2.175386 3.092839 21 22 23 24 21 H 0.000000 22 H 1.759990 0.000000 23 H 2.469160 3.094833 0.000000 24 H 2.488670 2.532599 1.777165 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.091241 -0.485227 0.850558 2 7 0 1.230956 -0.654521 -0.418116 3 6 0 -0.200535 -0.275030 -0.222575 4 6 0 -0.633406 1.033711 -0.424247 5 6 0 -1.981526 1.329390 -0.209779 6 6 0 -2.869618 0.332741 0.197778 7 6 0 -2.416059 -0.973123 0.393315 8 6 0 -1.072614 -1.284027 0.183118 9 1 0 -0.721007 -2.303291 0.331995 10 1 0 -3.103531 -1.753350 0.703379 11 1 0 -3.915798 0.572513 0.358621 12 1 0 -2.333036 2.344068 -0.366553 13 1 0 0.042952 1.817625 -0.745819 14 6 0 1.871026 -0.057979 -1.646436 15 1 0 1.241140 -0.285605 -2.506655 16 1 0 1.963419 1.018696 -1.525295 17 1 0 2.860549 -0.502495 -1.765514 18 1 0 1.215606 -1.666062 -0.583195 19 6 0 2.286718 0.953934 1.293565 20 1 0 1.338957 1.443609 1.530197 21 1 0 2.887042 0.937171 2.208696 22 1 0 2.834795 1.553018 0.560798 23 1 0 1.577057 -1.070290 1.616421 24 1 0 3.043810 -0.970294 0.617947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4011354 0.8662267 0.8339683 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.5304572012 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.65D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001712 -0.000015 -0.000030 Ang= -0.20 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) = -405.905912405 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0101 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 0.000006428 0.000006835 0.000000723 2 7 -0.000037228 0.000010471 0.000005723 3 6 0.000030598 -0.000029639 0.000009261 4 6 0.000021385 -0.000009787 0.000008179 5 6 -0.000024592 0.000008037 -0.000013543 6 6 -0.000012577 -0.000028199 -0.000018522 7 6 0.000016490 0.000027545 0.000018676 8 6 -0.000030879 0.000032565 0.000001498 9 1 0.000006329 -0.000002603 -0.000001203 10 1 -0.000000712 -0.000000141 -0.000001741 11 1 0.000000033 0.000002480 0.000002920 12 1 0.000001770 -0.000002122 0.000001533 13 1 0.000001950 0.000004237 -0.000005255 14 6 0.000027543 -0.000009824 -0.000010892 15 1 -0.000003158 0.000000856 0.000001965 16 1 -0.000002144 -0.000000028 -0.000000236 17 1 -0.000003882 0.000000347 0.000002758 18 1 0.000007593 0.000002881 -0.000000786 19 6 -0.000005675 -0.000009607 -0.000000784 20 1 0.000002075 -0.000000292 0.000000153 21 1 0.000004061 0.000003187 0.000000108 22 1 -0.000002977 -0.000002545 0.000001702 23 1 -0.000001822 -0.000003848 -0.000000028 24 1 -0.000000610 -0.000000805 -0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037228 RMS 0.000012410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035712 RMS 0.000006181 Search for a local minimum. Step number 12 out of a maximum of 133 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 7 8 9 10 11 12 DE= -1.97D-07 DEPred=-1.06D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 3.90D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00260 0.00279 0.00450 0.02084 Eigenvalues --- 0.02647 0.02771 0.02797 0.02838 0.02865 Eigenvalues --- 0.02870 0.02880 0.02891 0.03720 0.03904 Eigenvalues --- 0.04646 0.04884 0.05160 0.05778 0.05833 Eigenvalues --- 0.05901 0.06240 0.08623 0.12287 0.15194 Eigenvalues --- 0.15465 0.15916 0.15997 0.16002 0.16006 Eigenvalues --- 0.16019 0.16037 0.16061 0.16076 0.16113 Eigenvalues --- 0.17753 0.19972 0.20676 0.21972 0.22017 Eigenvalues --- 0.22185 0.26880 0.28510 0.29471 0.30293 Eigenvalues --- 0.31972 0.32093 0.32106 0.32153 0.32211 Eigenvalues --- 0.32310 0.32371 0.32656 0.33213 0.33241 Eigenvalues --- 0.33285 0.33526 0.34049 0.35058 0.39204 Eigenvalues --- 0.50244 0.50519 0.53900 0.56227 0.56769 Eigenvalues --- 0.62043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-2.77040143D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14578 0.00597 -0.15239 -0.01564 0.02873 RFO-DIIS coefs: -0.01244 Iteration 1 RMS(Cart)= 0.00054105 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91428 -0.00000 0.00010 -0.00008 0.00002 2.91430 R2 2.86943 -0.00001 -0.00001 -0.00002 -0.00003 2.86940 R3 2.06424 0.00000 -0.00001 0.00001 0.00001 2.06425 R4 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R5 2.82286 0.00001 0.00010 -0.00005 0.00004 2.82290 R6 2.84987 -0.00002 0.00008 -0.00014 -0.00006 2.84981 R7 1.93704 -0.00000 -0.00002 0.00005 0.00002 1.93706 R8 2.63266 -0.00001 0.00002 -0.00003 -0.00000 2.63266 R9 2.63424 -0.00004 -0.00004 -0.00004 -0.00008 2.63417 R10 2.63943 -0.00003 -0.00002 -0.00003 -0.00005 2.63938 R11 2.04875 0.00000 -0.00002 0.00003 0.00001 2.04876 R12 2.63759 -0.00000 0.00001 -0.00000 0.00001 2.63759 R13 2.05077 -0.00000 0.00001 -0.00001 0.00000 2.05078 R14 2.63834 -0.00003 -0.00004 -0.00003 -0.00007 2.63828 R15 2.05090 0.00000 0.00001 -0.00000 0.00001 2.05091 R16 2.63594 0.00000 0.00004 -0.00002 0.00002 2.63596 R17 2.05060 0.00000 0.00001 -0.00000 0.00000 2.05061 R18 2.05684 0.00000 -0.00001 0.00001 0.00001 2.05685 R19 2.06019 0.00000 0.00001 -0.00000 0.00001 2.06019 R20 2.05489 -0.00000 -0.00002 0.00002 0.00000 2.05489 R21 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 R22 2.06493 0.00000 0.00001 -0.00000 0.00000 2.06494 R23 2.06848 0.00000 0.00001 -0.00000 0.00001 2.06849 R24 2.06684 0.00000 -0.00000 0.00001 0.00001 2.06685 A1 1.99970 -0.00001 0.00001 -0.00006 -0.00005 1.99965 A2 1.82905 0.00000 -0.00003 0.00002 -0.00001 1.82904 A3 1.83603 0.00001 -0.00004 0.00005 0.00001 1.83605 A4 1.94302 0.00001 -0.00001 0.00006 0.00005 1.94306 A5 1.95001 0.00000 0.00005 -0.00005 -0.00001 1.95000 A6 1.89807 -0.00000 0.00002 -0.00001 0.00000 1.89807 A7 1.98122 -0.00000 0.00012 -0.00015 -0.00002 1.98120 A8 1.97127 0.00001 0.00000 0.00003 0.00003 1.97131 A9 1.82262 0.00000 -0.00010 0.00010 0.00000 1.82263 A10 1.99638 -0.00000 0.00009 -0.00012 -0.00003 1.99635 A11 1.83116 -0.00000 -0.00011 0.00007 -0.00004 1.83112 A12 1.83956 0.00000 -0.00005 0.00012 0.00006 1.83962 A13 2.11468 -0.00001 0.00001 -0.00004 -0.00003 2.11465 A14 2.04174 0.00001 0.00000 0.00001 0.00002 2.04175 A15 2.12671 0.00000 -0.00001 0.00002 0.00002 2.12672 A16 2.06751 0.00000 0.00001 -0.00001 0.00000 2.06751 A17 2.12746 -0.00000 0.00002 -0.00002 -0.00000 2.12746 A18 2.08820 -0.00000 -0.00002 0.00002 0.00000 2.08820 A19 2.10344 -0.00000 -0.00000 -0.00001 -0.00001 2.10343 A20 2.08103 0.00000 0.00002 0.00001 0.00004 2.08107 A21 2.09871 -0.00000 -0.00002 -0.00000 -0.00002 2.09868 A22 2.09679 0.00000 0.00000 0.00001 0.00001 2.09680 A23 2.09309 -0.00000 -0.00002 -0.00000 -0.00003 2.09307 A24 2.09329 0.00000 0.00002 -0.00001 0.00002 2.09331 A25 2.09469 0.00000 0.00000 -0.00000 -0.00000 2.09469 A26 2.10218 0.00000 0.00001 0.00000 0.00002 2.10219 A27 2.08630 -0.00000 -0.00002 0.00000 -0.00001 2.08629 A28 2.07723 -0.00000 -0.00000 -0.00001 -0.00001 2.07722 A29 2.11243 0.00001 0.00003 0.00001 0.00005 2.11248 A30 2.09352 -0.00001 -0.00003 -0.00000 -0.00004 2.09348 A31 1.89110 0.00000 -0.00003 0.00004 0.00002 1.89112 A32 1.91451 0.00000 0.00000 0.00001 0.00001 1.91452 A33 1.88872 0.00000 -0.00002 0.00004 0.00002 1.88874 A34 1.92168 -0.00000 0.00001 -0.00002 -0.00001 1.92167 A35 1.93130 -0.00000 -0.00000 -0.00002 -0.00003 1.93127 A36 1.91604 -0.00000 0.00004 -0.00005 -0.00001 1.91603 A37 1.95654 -0.00000 0.00001 -0.00003 -0.00002 1.95653 A38 1.87550 0.00001 -0.00000 0.00007 0.00007 1.87557 A39 1.96947 -0.00001 0.00002 -0.00006 -0.00004 1.96943 A40 1.87707 -0.00000 -0.00004 0.00001 -0.00003 1.87704 A41 1.91162 0.00000 0.00002 -0.00002 0.00001 1.91162 A42 1.86888 0.00000 -0.00002 0.00004 0.00001 1.86889 D1 -1.17495 -0.00000 -0.00016 -0.00007 -0.00023 -1.17519 D2 1.13430 -0.00000 0.00008 -0.00036 -0.00027 1.13403 D3 3.12390 0.00000 -0.00004 -0.00014 -0.00018 3.12373 D4 0.95966 0.00000 -0.00019 -0.00002 -0.00021 0.95945 D5 -3.01427 -0.00000 0.00005 -0.00030 -0.00025 -3.01452 D6 -1.02466 0.00000 -0.00007 -0.00009 -0.00016 -1.02482 D7 2.95982 0.00000 -0.00020 -0.00000 -0.00020 2.95962 D8 -1.01411 -0.00000 0.00005 -0.00029 -0.00024 -1.01435 D9 0.97549 0.00000 -0.00007 -0.00008 -0.00015 0.97535 D10 1.05857 -0.00000 0.00007 -0.00017 -0.00010 1.05847 D11 3.11735 -0.00000 0.00003 -0.00014 -0.00011 3.11725 D12 -1.10966 0.00000 0.00001 -0.00008 -0.00007 -1.10973 D13 -1.01289 -0.00000 0.00011 -0.00020 -0.00009 -1.01298 D14 1.04589 0.00000 0.00007 -0.00017 -0.00009 1.04579 D15 3.10206 0.00000 0.00005 -0.00011 -0.00006 3.10200 D16 -3.13883 -0.00000 0.00006 -0.00019 -0.00013 -3.13896 D17 -1.08005 -0.00000 0.00002 -0.00015 -0.00013 -1.08018 D18 0.97612 0.00000 0.00000 -0.00010 -0.00009 0.97603 D19 1.54890 -0.00000 -0.00042 -0.00032 -0.00074 1.54817 D20 -1.58058 -0.00000 -0.00055 -0.00015 -0.00071 -1.58128 D21 -0.74811 -0.00000 -0.00063 -0.00010 -0.00073 -0.74885 D22 2.40559 -0.00000 -0.00077 0.00007 -0.00070 2.40489 D23 -2.75508 -0.00000 -0.00054 -0.00023 -0.00077 -2.75585 D24 0.39862 -0.00000 -0.00068 -0.00006 -0.00073 0.39789 D25 3.06665 0.00000 -0.00005 0.00015 0.00010 3.06675 D26 -1.11824 0.00000 -0.00006 0.00016 0.00011 -1.11813 D27 0.97177 0.00000 -0.00002 0.00013 0.00011 0.97188 D28 -0.91473 -0.00000 0.00022 -0.00015 0.00007 -0.91466 D29 1.18356 -0.00000 0.00021 -0.00014 0.00007 1.18364 D30 -3.00961 -0.00000 0.00025 -0.00017 0.00008 -3.00953 D31 1.08732 -0.00000 0.00010 -0.00005 0.00005 1.08737 D32 -3.09757 -0.00000 0.00009 -0.00004 0.00005 -3.09752 D33 -1.00756 -0.00000 0.00013 -0.00008 0.00005 -1.00750 D34 -3.12843 -0.00000 -0.00009 0.00007 -0.00002 -3.12845 D35 0.01959 -0.00000 -0.00022 0.00012 -0.00010 0.01950 D36 0.00045 -0.00000 0.00005 -0.00011 -0.00006 0.00040 D37 -3.13471 -0.00000 -0.00008 -0.00005 -0.00013 -3.13484 D38 3.12886 0.00000 0.00006 -0.00006 -0.00000 3.12886 D39 -0.01752 0.00000 0.00015 -0.00007 0.00008 -0.01744 D40 -0.00053 0.00000 -0.00008 0.00011 0.00003 -0.00049 D41 3.13628 0.00000 0.00001 0.00011 0.00012 3.13639 D42 0.00058 0.00000 -0.00003 0.00006 0.00002 0.00060 D43 -3.13783 0.00000 -0.00002 0.00006 0.00004 -3.13779 D44 3.13589 0.00000 0.00009 0.00000 0.00010 3.13598 D45 -0.00252 0.00000 0.00011 0.00001 0.00012 -0.00240 D46 -0.00152 0.00000 0.00004 -0.00001 0.00003 -0.00149 D47 -3.13825 0.00000 0.00002 0.00001 0.00003 -3.13822 D48 3.13685 0.00000 0.00002 -0.00001 0.00001 3.13686 D49 0.00012 0.00000 0.00001 0.00000 0.00001 0.00013 D50 0.00144 -0.00000 -0.00006 0.00000 -0.00006 0.00139 D51 -3.13406 -0.00000 -0.00005 -0.00001 -0.00007 -3.13413 D52 3.13817 -0.00000 -0.00005 -0.00001 -0.00005 3.13812 D53 0.00267 -0.00000 -0.00004 -0.00002 -0.00007 0.00260 D54 -0.00043 0.00000 0.00008 -0.00005 0.00002 -0.00041 D55 -3.13729 -0.00000 -0.00001 -0.00005 -0.00006 -3.13734 D56 3.13513 0.00000 0.00007 -0.00004 0.00003 3.13517 D57 -0.00172 -0.00000 -0.00001 -0.00004 -0.00005 -0.00177 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002202 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-1.358250D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129711 0.308515 -0.123623 2 7 0 0.045114 -0.107131 1.359079 3 6 0 1.363024 -0.079861 2.061825 4 6 0 1.823356 1.077473 2.685940 5 6 0 3.071039 1.044357 3.312806 6 6 0 3.834805 -0.123883 3.310113 7 6 0 3.355036 -1.273566 2.679885 8 6 0 2.110778 -1.256206 2.049617 9 1 0 1.736085 -2.154300 1.562044 10 1 0 3.941576 -2.186520 2.680697 11 1 0 4.801646 -0.139758 3.802887 12 1 0 3.440333 1.937750 3.805941 13 1 0 1.239658 1.990964 2.701159 14 6 0 -1.070491 0.585075 2.101036 15 1 0 -1.110928 0.182615 3.113431 16 1 0 -0.881354 1.655466 2.131620 17 1 0 -2.004691 0.390091 1.571704 18 1 0 -0.219086 -1.097182 1.332128 19 6 0 0.488478 1.766280 -0.351225 20 1 0 1.465717 2.019317 0.067115 21 1 0 0.540948 1.926635 -1.432739 22 1 0 -0.265919 2.455137 0.039424 23 1 0 0.878857 -0.357486 -0.557745 24 1 0 -0.848242 0.061270 -0.547026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.542181 0.000000 3 C 2.539308 1.493815 0.000000 4 C 3.369477 2.515152 1.393143 0.000000 5 C 4.582785 3.781428 2.397110 1.396701 0.000000 6 C 5.070033 4.262461 2.769451 2.424619 1.395754 7 C 4.556903 3.749758 2.403132 2.805970 2.419507 8 C 3.331058 2.462556 1.393941 2.435893 2.794698 9 H 3.389302 2.662983 2.166161 3.422736 3.883128 10 H 5.349741 4.610092 3.386731 3.891085 3.405285 11 H 6.119265 5.347697 3.854738 3.405795 2.153441 12 H 5.390371 4.657916 3.380519 2.146880 1.085224 13 H 3.470160 2.762266 2.170779 1.084158 2.150380 14 C 2.542848 1.508053 2.523028 2.993145 4.339539 15 H 3.468942 2.120881 2.700964 3.097344 4.274482 16 H 2.814721 2.135863 2.837863 2.820780 4.170140 17 H 2.726987 2.119938 3.435488 4.045733 5.405787 18 H 2.053498 1.025050 2.017541 3.276202 4.397067 19 C 1.518419 2.575146 3.161626 3.388321 4.540475 20 H 2.179022 2.865146 2.897579 2.805926 3.749949 21 H 2.121607 3.489456 4.112642 4.396495 5.449769 22 H 2.188857 2.898870 3.629019 3.642399 4.882686 23 H 1.092355 2.105236 2.678365 3.670514 4.663903 24 H 1.093980 2.111795 3.422823 4.315341 5.587981 6 7 8 9 10 6 C 0.000000 7 C 1.396115 0.000000 8 C 2.417287 1.394890 0.000000 9 H 3.403376 2.155520 1.088438 0.000000 10 H 2.159176 1.085134 2.148388 2.473179 0.000000 11 H 1.085292 2.153911 3.400174 4.298537 2.487623 12 H 2.156799 3.404090 3.879915 4.968341 4.304303 13 H 3.402674 3.890043 3.424539 4.327498 4.975154 14 C 5.101609 4.834760 3.676061 3.958731 5.756610 15 H 4.959123 4.717336 3.685281 3.996681 5.597130 16 H 5.176590 5.179462 4.175812 4.657223 6.190557 17 H 6.114405 5.720358 4.458226 4.524093 6.574715 18 H 4.614517 3.823860 2.443019 2.234514 4.507372 19 C 5.308108 5.161923 4.187041 4.537408 6.061441 20 H 4.552243 4.608598 3.882714 4.441508 5.536222 21 H 6.127705 5.922336 4.972087 5.201069 6.738151 22 H 5.845056 5.829801 4.843927 5.251029 6.798847 23 H 4.873656 4.177668 3.020539 2.908072 4.817999 24 H 6.069821 5.464640 4.151396 4.004456 6.197831 11 12 13 14 15 11 H 0.000000 12 H 2.483792 0.000000 13 H 4.294361 2.462996 0.000000 14 C 6.156595 5.008389 2.770100 0.000000 15 H 5.961359 4.926870 2.994219 1.090208 0.000000 16 H 6.189705 4.643276 2.221627 1.087403 1.784922 17 H 7.182279 6.085668 3.790021 1.091303 1.794097 18 H 5.677064 5.359282 3.679513 2.036197 2.367763 19 C 6.284349 5.101458 3.151475 3.136752 4.131578 20 H 5.453991 4.229017 2.643878 3.553341 4.392336 21 H 7.059414 5.987515 4.193024 4.109025 5.141787 22 H 6.824760 5.309486 3.093065 2.897363 3.915088 23 H 5.869479 5.556170 4.033094 3.428920 4.210521 24 H 7.133259 6.392290 4.316682 2.708505 3.671876 16 17 18 19 20 16 H 0.000000 17 H 1.782292 0.000000 18 H 2.941913 2.336185 0.000000 19 C 2.837823 3.436196 3.396135 0.000000 20 H 3.146953 4.118482 3.761832 1.092717 0.000000 21 H 3.847224 4.227046 4.167207 1.094596 1.764469 22 H 2.322826 3.104130 3.780508 1.093730 1.785853 23 H 3.792493 3.661730 2.307433 2.169200 2.526667 24 H 3.117323 2.436085 2.295444 2.175367 3.092818 21 22 23 24 21 H 0.000000 22 H 1.760004 0.000000 23 H 2.469213 3.094830 0.000000 24 H 2.488760 2.532513 1.777173 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.091214 -0.483455 0.851631 2 7 0 1.230897 -0.655538 -0.416661 3 6 0 -0.200590 -0.275535 -0.221910 4 6 0 -0.633195 1.032974 -0.425637 5 6 0 -1.981275 1.329206 -0.211862 6 6 0 -2.869598 0.333322 0.197072 7 6 0 -2.416296 -0.972277 0.394723 8 6 0 -1.072862 -1.283735 0.185207 9 1 0 -0.721469 -2.302823 0.335801 10 1 0 -3.103929 -1.751911 0.705925 11 1 0 -3.915771 0.573528 0.357334 12 1 0 -2.332624 2.343688 -0.370264 13 1 0 0.043374 1.816299 -0.748211 14 6 0 1.870896 -0.061742 -1.646308 15 1 0 1.240923 -0.291176 -2.505986 16 1 0 1.963403 1.015187 -1.527527 17 1 0 2.860374 -0.506600 -1.764533 18 1 0 1.215452 -1.667460 -0.579461 19 6 0 2.286982 0.956707 1.291182 20 1 0 1.339301 1.447164 1.526521 21 1 0 2.887195 0.942084 2.206426 22 1 0 2.835261 1.553866 0.556990 23 1 0 1.576887 -1.066613 1.618855 24 1 0 3.043690 -0.969265 0.620178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013045 0.8662712 0.8339158 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.5340059392 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.65D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000987 -0.000008 0.000040 Ang= 0.11 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) = -405.905912364 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0101 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 0.000001768 -0.000003225 0.000005717 2 7 -0.000010649 -0.000004097 -0.000002311 3 6 0.000001164 -0.000015495 -0.000003160 4 6 0.000010139 0.000004698 0.000008383 5 6 -0.000012416 0.000007265 -0.000004446 6 6 0.000001760 -0.000013384 -0.000004595 7 6 0.000009416 0.000007839 0.000009039 8 6 -0.000011317 0.000009077 -0.000001065 9 1 0.000002681 -0.000000142 0.000001411 10 1 -0.000001028 0.000000711 -0.000000452 11 1 -0.000000890 0.000001337 0.000000133 12 1 0.000000196 -0.000000565 -0.000000757 13 1 -0.000000921 -0.000000386 -0.000000386 14 6 0.000011208 -0.000006286 -0.000003642 15 1 -0.000001587 0.000000936 -0.000000116 16 1 -0.000000562 -0.000001409 0.000002732 17 1 -0.000002002 0.000001013 0.000001874 18 1 0.000005597 0.000014620 0.000000089 19 6 -0.000000396 0.000000806 -0.000004841 20 1 0.000000190 0.000001240 -0.000003651 21 1 0.000000539 -0.000000659 0.000001897 22 1 0.000000429 -0.000001364 -0.000002314 23 1 -0.000003244 -0.000001334 0.000000777 24 1 -0.000000076 -0.000001195 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015495 RMS 0.000005307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015683 RMS 0.000003485 Search for a local minimum. Step number 13 out of a maximum of 133 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 7 8 9 10 11 12 13 DE= 4.14D-08 DEPred=-1.36D-08 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.98D-03 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00260 0.00344 0.00434 0.02000 Eigenvalues --- 0.02603 0.02784 0.02790 0.02838 0.02861 Eigenvalues --- 0.02869 0.02881 0.02889 0.03767 0.04023 Eigenvalues --- 0.04757 0.04855 0.05278 0.05784 0.05831 Eigenvalues --- 0.05894 0.06216 0.08607 0.12196 0.14354 Eigenvalues --- 0.15258 0.15976 0.15999 0.16005 0.16024 Eigenvalues --- 0.16028 0.16036 0.16066 0.16081 0.16125 Eigenvalues --- 0.18879 0.20012 0.20879 0.21995 0.22016 Eigenvalues --- 0.24906 0.26428 0.27891 0.28945 0.30204 Eigenvalues --- 0.31981 0.32093 0.32113 0.32178 0.32201 Eigenvalues --- 0.32310 0.32428 0.32686 0.33212 0.33241 Eigenvalues --- 0.33291 0.33549 0.33955 0.35260 0.40729 Eigenvalues --- 0.49213 0.50323 0.51103 0.56232 0.56473 Eigenvalues --- 0.61001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-4.96295327D-09. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.87231 0.23379 -0.09890 -0.00988 0.00934 RFO-DIIS coefs: -0.00666 0.00000 Iteration 1 RMS(Cart)= 0.00011273 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91430 0.00000 0.00003 -0.00002 0.00001 2.91431 R2 2.86940 0.00000 -0.00000 0.00001 0.00000 2.86940 R3 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R4 2.06732 0.00000 -0.00000 0.00000 0.00000 2.06732 R5 2.82290 -0.00000 0.00002 -0.00001 0.00001 2.82291 R6 2.84981 -0.00001 0.00003 -0.00006 -0.00003 2.84978 R7 1.93706 -0.00002 0.00003 -0.00006 -0.00003 1.93703 R8 2.63266 0.00001 0.00001 -0.00000 0.00001 2.63267 R9 2.63417 -0.00001 0.00000 -0.00003 -0.00003 2.63414 R10 2.63938 -0.00001 0.00000 -0.00003 -0.00003 2.63936 R11 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R12 2.63759 0.00001 0.00001 0.00000 0.00001 2.63760 R13 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R14 2.63828 -0.00001 -0.00000 -0.00003 -0.00003 2.63824 R15 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05091 R16 2.63596 0.00001 0.00001 0.00000 0.00001 2.63597 R17 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R18 2.05685 -0.00000 -0.00000 0.00000 -0.00000 2.05685 R19 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06020 R20 2.05489 -0.00000 0.00000 -0.00001 -0.00000 2.05489 R21 2.06226 0.00000 -0.00000 0.00000 0.00000 2.06227 R22 2.06494 -0.00000 0.00000 -0.00000 0.00000 2.06494 R23 2.06849 -0.00000 0.00000 -0.00001 -0.00000 2.06848 R24 2.06685 -0.00000 -0.00000 -0.00000 -0.00000 2.06685 A1 1.99965 0.00002 -0.00001 0.00005 0.00004 1.99969 A2 1.82904 -0.00001 -0.00001 -0.00000 -0.00001 1.82904 A3 1.83605 -0.00001 -0.00001 -0.00000 -0.00001 1.83604 A4 1.94306 -0.00000 -0.00001 0.00002 0.00001 1.94307 A5 1.95000 -0.00000 0.00002 -0.00003 -0.00001 1.94999 A6 1.89807 0.00000 0.00001 -0.00003 -0.00002 1.89805 A7 1.98120 0.00001 0.00001 0.00003 0.00004 1.98124 A8 1.97131 0.00001 -0.00002 0.00006 0.00004 1.97135 A9 1.82263 -0.00001 -0.00000 -0.00003 -0.00004 1.82259 A10 1.99635 -0.00001 0.00000 -0.00003 -0.00002 1.99632 A11 1.83112 0.00000 0.00002 -0.00005 -0.00003 1.83109 A12 1.83962 0.00000 -0.00000 0.00000 -0.00000 1.83962 A13 2.11465 -0.00000 -0.00001 -0.00001 -0.00001 2.11463 A14 2.04175 0.00000 0.00000 0.00002 0.00002 2.04177 A15 2.12672 -0.00000 0.00000 -0.00001 -0.00001 2.12672 A16 2.06751 0.00000 -0.00000 0.00001 0.00001 2.06752 A17 2.12746 -0.00000 0.00000 -0.00001 -0.00000 2.12745 A18 2.08820 0.00000 0.00000 -0.00000 -0.00000 2.08820 A19 2.10343 0.00000 0.00000 -0.00000 -0.00000 2.10343 A20 2.08107 0.00000 -0.00000 0.00001 0.00001 2.08108 A21 2.09868 -0.00000 -0.00000 -0.00001 -0.00001 2.09867 A22 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A23 2.09307 -0.00000 -0.00000 -0.00001 -0.00001 2.09306 A24 2.09331 0.00000 0.00000 0.00001 0.00001 2.09332 A25 2.09469 0.00000 0.00000 -0.00000 0.00000 2.09469 A26 2.10219 0.00000 0.00000 0.00001 0.00001 2.10220 A27 2.08629 -0.00000 -0.00001 -0.00001 -0.00001 2.08627 A28 2.07722 0.00000 -0.00000 0.00001 0.00000 2.07722 A29 2.11248 0.00000 0.00001 0.00001 0.00002 2.11250 A30 2.09348 -0.00000 -0.00001 -0.00002 -0.00003 2.09346 A31 1.89112 0.00000 -0.00001 0.00001 0.00001 1.89113 A32 1.91452 0.00000 -0.00001 0.00002 0.00001 1.91453 A33 1.88874 0.00000 -0.00002 0.00004 0.00002 1.88877 A34 1.92167 -0.00000 0.00001 -0.00002 -0.00002 1.92165 A35 1.93127 -0.00000 0.00000 -0.00003 -0.00002 1.93125 A36 1.91603 -0.00000 0.00002 -0.00002 0.00000 1.91603 A37 1.95653 0.00000 -0.00001 0.00003 0.00001 1.95654 A38 1.87557 0.00000 -0.00000 0.00002 0.00001 1.87558 A39 1.96943 -0.00000 0.00002 -0.00002 -0.00001 1.96942 A40 1.87704 -0.00000 0.00000 -0.00003 -0.00002 1.87701 A41 1.91162 -0.00000 0.00000 0.00000 0.00001 1.91163 A42 1.86889 -0.00000 -0.00001 0.00000 -0.00001 1.86888 D1 -1.17519 0.00000 0.00010 -0.00005 0.00004 -1.17515 D2 1.13403 -0.00000 0.00009 -0.00000 0.00009 1.13411 D3 3.12373 0.00000 0.00007 0.00001 0.00008 3.12381 D4 0.95945 0.00000 0.00007 -0.00000 0.00007 0.95952 D5 -3.01452 0.00000 0.00006 0.00005 0.00012 -3.01440 D6 -1.02482 0.00000 0.00005 0.00006 0.00011 -1.02471 D7 2.95962 -0.00000 0.00008 -0.00004 0.00004 2.95966 D8 -1.01435 -0.00000 0.00007 0.00001 0.00008 -1.01427 D9 0.97535 -0.00000 0.00005 0.00002 0.00008 0.97542 D10 1.05847 0.00000 -0.00002 0.00003 0.00001 1.05848 D11 3.11725 0.00000 -0.00003 0.00002 -0.00000 3.11724 D12 -1.10973 -0.00000 -0.00003 0.00002 -0.00001 -1.10974 D13 -1.01298 -0.00000 0.00000 -0.00002 -0.00002 -1.01300 D14 1.04579 -0.00000 -0.00001 -0.00002 -0.00003 1.04576 D15 3.10200 -0.00000 -0.00001 -0.00002 -0.00003 3.10197 D16 -3.13896 0.00000 -0.00002 0.00004 0.00002 -3.13894 D17 -1.08018 0.00000 -0.00003 0.00003 0.00000 -1.08018 D18 0.97603 0.00000 -0.00003 0.00003 0.00000 0.97603 D19 1.54817 0.00000 0.00007 0.00004 0.00011 1.54827 D20 -1.58128 0.00000 -0.00001 0.00006 0.00006 -1.58123 D21 -0.74885 -0.00000 0.00009 -0.00006 0.00003 -0.74881 D22 2.40489 -0.00000 0.00002 -0.00003 -0.00002 2.40487 D23 -2.75585 0.00000 0.00008 -0.00001 0.00007 -2.75579 D24 0.39789 0.00000 0.00000 0.00001 0.00001 0.39790 D25 3.06675 -0.00000 -0.00018 -0.00004 -0.00022 3.06653 D26 -1.11813 -0.00000 -0.00019 -0.00004 -0.00023 -1.11836 D27 0.97188 -0.00000 -0.00017 -0.00003 -0.00021 0.97167 D28 -0.91466 0.00000 -0.00019 0.00004 -0.00015 -0.91481 D29 1.18364 0.00000 -0.00019 0.00004 -0.00016 1.18348 D30 -3.00953 0.00000 -0.00018 0.00005 -0.00014 -3.00967 D31 1.08737 -0.00000 -0.00017 -0.00003 -0.00020 1.08717 D32 -3.09752 -0.00000 -0.00017 -0.00003 -0.00021 -3.09772 D33 -1.00750 -0.00000 -0.00016 -0.00003 -0.00019 -1.00769 D34 -3.12845 -0.00000 -0.00005 0.00000 -0.00005 -3.12850 D35 0.01950 -0.00000 -0.00008 0.00002 -0.00006 0.01943 D36 0.00040 0.00000 0.00003 -0.00002 0.00001 0.00040 D37 -3.13484 0.00000 -0.00000 -0.00001 -0.00001 -3.13485 D38 3.12886 0.00000 0.00005 -0.00000 0.00004 3.12891 D39 -0.01744 0.00000 0.00005 0.00001 0.00007 -0.01737 D40 -0.00049 -0.00000 -0.00003 0.00002 -0.00001 -0.00050 D41 3.13639 -0.00000 -0.00002 0.00004 0.00001 3.13641 D42 0.00060 -0.00000 -0.00001 0.00001 -0.00000 0.00060 D43 -3.13779 0.00000 -0.00001 0.00002 0.00001 -3.13778 D44 3.13598 -0.00000 0.00001 -0.00000 0.00001 3.13599 D45 -0.00240 -0.00000 0.00002 0.00001 0.00002 -0.00238 D46 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D47 -3.13822 0.00000 0.00000 0.00001 0.00001 -3.13821 D48 3.13686 -0.00000 0.00000 -0.00001 -0.00001 3.13685 D49 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D50 0.00139 0.00000 -0.00001 -0.00000 -0.00001 0.00138 D51 -3.13413 -0.00000 -0.00001 -0.00001 -0.00002 -3.13415 D52 3.13812 -0.00000 -0.00001 -0.00001 -0.00002 3.13810 D53 0.00260 -0.00000 -0.00000 -0.00002 -0.00003 0.00257 D54 -0.00041 0.00000 0.00002 -0.00001 0.00001 -0.00039 D55 -3.13734 -0.00000 0.00001 -0.00002 -0.00001 -3.13735 D56 3.13517 0.00000 0.00002 0.00000 0.00002 3.13519 D57 -0.00177 0.00000 0.00001 -0.00001 -0.00000 -0.00177 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.164797D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5184 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,24) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5081 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0251 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3939 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0842 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0852 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0853 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0884 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0874 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0913 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0927 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,19) 114.5713 -DE/DX = 0.0 ! ! A2 A(2,1,23) 104.7965 -DE/DX = 0.0 ! ! A3 A(2,1,24) 105.1978 -DE/DX = 0.0 ! ! A4 A(19,1,23) 111.3293 -DE/DX = 0.0 ! ! A5 A(19,1,24) 111.7268 -DE/DX = 0.0 ! ! A6 A(23,1,24) 108.7516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5143 -DE/DX = 0.0 ! ! A8 A(1,2,14) 112.9477 -DE/DX = 0.0 ! ! A9 A(1,2,18) 104.4288 -DE/DX = 0.0 ! ! A10 A(3,2,14) 114.3821 -DE/DX = 0.0 ! ! A11 A(3,2,18) 104.9154 -DE/DX = 0.0 ! ! A12 A(14,2,18) 105.4026 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.1602 -DE/DX = 0.0 ! ! A14 A(2,3,8) 116.9838 -DE/DX = 0.0 ! ! A15 A(4,3,8) 121.8522 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4598 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8943 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.6449 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.5176 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.2365 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.2457 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.1378 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.924 -DE/DX = 0.0 ! ! A24 A(7,6,11) 119.9376 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0169 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.4468 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.5354 -DE/DX = 0.0 ! ! A28 A(3,8,7) 119.0157 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.0361 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.9477 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.3532 -DE/DX = 0.0 ! ! A32 A(2,14,16) 109.6938 -DE/DX = 0.0 ! ! A33 A(2,14,17) 108.217 -DE/DX = 0.0 ! ! A34 A(15,14,16) 110.1035 -DE/DX = 0.0 ! ! A35 A(15,14,17) 110.6536 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.7802 -DE/DX = 0.0 ! ! A37 A(1,19,20) 112.1009 -DE/DX = 0.0 ! ! A38 A(1,19,21) 107.462 -DE/DX = 0.0 ! ! A39 A(1,19,22) 112.8398 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.5462 -DE/DX = 0.0 ! ! A41 A(20,19,22) 109.528 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.0795 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -67.3333 -DE/DX = 0.0 ! ! D2 D(19,1,2,14) 64.9751 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 178.9763 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 54.9725 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -172.7191 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) -58.7179 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 169.5736 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) -58.1181 -DE/DX = 0.0 ! ! D9 D(24,1,2,18) 55.8832 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 60.6459 -DE/DX = 0.0 ! ! D11 D(2,1,19,21) 178.605 -DE/DX = 0.0 ! ! D12 D(2,1,19,22) -63.583 -DE/DX = 0.0 ! ! D13 D(23,1,19,20) -58.0396 -DE/DX = 0.0 ! ! D14 D(23,1,19,21) 59.9195 -DE/DX = 0.0 ! ! D15 D(23,1,19,22) 177.7315 -DE/DX = 0.0 ! ! D16 D(24,1,19,20) -179.849 -DE/DX = 0.0 ! ! D17 D(24,1,19,21) -61.8898 -DE/DX = 0.0 ! ! D18 D(24,1,19,22) 55.9221 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 88.7033 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -90.6008 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -42.9058 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 137.7901 -DE/DX = 0.0 ! ! D23 D(18,2,3,4) -157.8987 -DE/DX = 0.0 ! ! D24 D(18,2,3,8) 22.7972 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) 175.712 -DE/DX = 0.0 ! ! D26 D(1,2,14,16) -64.0643 -DE/DX = 0.0 ! ! D27 D(1,2,14,17) 55.6848 -DE/DX = 0.0 ! ! D28 D(3,2,14,15) -52.4063 -DE/DX = 0.0 ! ! D29 D(3,2,14,16) 67.8174 -DE/DX = 0.0 ! ! D30 D(3,2,14,17) -172.4336 -DE/DX = 0.0 ! ! D31 D(18,2,14,15) 62.3015 -DE/DX = 0.0 ! ! D32 D(18,2,14,16) -177.4747 -DE/DX = 0.0 ! ! D33 D(18,2,14,17) -57.7257 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -179.2472 -DE/DX = 0.0 ! ! D35 D(2,3,4,13) 1.117 -DE/DX = 0.0 ! ! D36 D(8,3,4,5) 0.0227 -DE/DX = 0.0 ! ! D37 D(8,3,4,13) -179.6131 -DE/DX = 0.0 ! ! D38 D(2,3,8,7) 179.2707 -DE/DX = 0.0 ! ! D39 D(2,3,8,9) -0.999 -DE/DX = 0.0 ! ! D40 D(4,3,8,7) -0.0282 -DE/DX = 0.0 ! ! D41 D(4,3,8,9) 179.7021 -DE/DX = 0.0 ! ! D42 D(3,4,5,6) 0.0343 -DE/DX = 0.0 ! ! D43 D(3,4,5,12) -179.7819 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 179.6785 -DE/DX = 0.0 ! ! D45 D(13,4,5,12) -0.1378 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) -0.0855 -DE/DX = 0.0 ! ! D47 D(4,5,6,11) -179.8069 -DE/DX = 0.0 ! ! D48 D(12,5,6,7) 179.7289 -DE/DX = 0.0 ! ! D49 D(12,5,6,11) 0.0075 -DE/DX = 0.0 ! ! D50 D(5,6,7,8) 0.0796 -DE/DX = 0.0 ! ! D51 D(5,6,7,10) -179.5724 -DE/DX = 0.0 ! ! D52 D(11,6,7,8) 179.801 -DE/DX = 0.0 ! ! D53 D(11,6,7,10) 0.149 -DE/DX = 0.0 ! ! D54 D(6,7,8,3) -0.0233 -DE/DX = 0.0 ! ! D55 D(6,7,8,9) -179.7566 -DE/DX = 0.0 ! ! D56 D(10,7,8,3) 179.6318 -DE/DX = 0.0 ! ! D57 D(10,7,8,9) -0.1015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129711 0.308515 -0.123623 2 7 0 0.045114 -0.107131 1.359079 3 6 0 1.363024 -0.079861 2.061825 4 6 0 1.823356 1.077473 2.685940 5 6 0 3.071039 1.044357 3.312806 6 6 0 3.834805 -0.123883 3.310113 7 6 0 3.355036 -1.273566 2.679885 8 6 0 2.110778 -1.256206 2.049617 9 1 0 1.736085 -2.154300 1.562044 10 1 0 3.941576 -2.186520 2.680697 11 1 0 4.801646 -0.139758 3.802887 12 1 0 3.440333 1.937750 3.805941 13 1 0 1.239658 1.990964 2.701159 14 6 0 -1.070491 0.585075 2.101036 15 1 0 -1.110928 0.182615 3.113431 16 1 0 -0.881354 1.655466 2.131620 17 1 0 -2.004691 0.390091 1.571704 18 1 0 -0.219086 -1.097182 1.332128 19 6 0 0.488478 1.766280 -0.351225 20 1 0 1.465717 2.019317 0.067115 21 1 0 0.540948 1.926635 -1.432739 22 1 0 -0.265919 2.455137 0.039424 23 1 0 0.878857 -0.357486 -0.557745 24 1 0 -0.848242 0.061270 -0.547026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.542181 0.000000 3 C 2.539308 1.493815 0.000000 4 C 3.369477 2.515152 1.393143 0.000000 5 C 4.582785 3.781428 2.397110 1.396701 0.000000 6 C 5.070033 4.262461 2.769451 2.424619 1.395754 7 C 4.556903 3.749758 2.403132 2.805970 2.419507 8 C 3.331058 2.462556 1.393941 2.435893 2.794698 9 H 3.389302 2.662983 2.166161 3.422736 3.883128 10 H 5.349741 4.610092 3.386731 3.891085 3.405285 11 H 6.119265 5.347697 3.854738 3.405795 2.153441 12 H 5.390371 4.657916 3.380519 2.146880 1.085224 13 H 3.470160 2.762266 2.170779 1.084158 2.150380 14 C 2.542848 1.508053 2.523028 2.993145 4.339539 15 H 3.468942 2.120881 2.700964 3.097344 4.274482 16 H 2.814721 2.135863 2.837863 2.820780 4.170140 17 H 2.726987 2.119938 3.435488 4.045733 5.405787 18 H 2.053498 1.025050 2.017541 3.276202 4.397067 19 C 1.518419 2.575146 3.161626 3.388321 4.540475 20 H 2.179022 2.865146 2.897579 2.805926 3.749949 21 H 2.121607 3.489456 4.112642 4.396495 5.449769 22 H 2.188857 2.898870 3.629019 3.642399 4.882686 23 H 1.092355 2.105236 2.678365 3.670514 4.663903 24 H 1.093980 2.111795 3.422823 4.315341 5.587981 6 7 8 9 10 6 C 0.000000 7 C 1.396115 0.000000 8 C 2.417287 1.394890 0.000000 9 H 3.403376 2.155520 1.088438 0.000000 10 H 2.159176 1.085134 2.148388 2.473179 0.000000 11 H 1.085292 2.153911 3.400174 4.298537 2.487623 12 H 2.156799 3.404090 3.879915 4.968341 4.304303 13 H 3.402674 3.890043 3.424539 4.327498 4.975154 14 C 5.101609 4.834760 3.676061 3.958731 5.756610 15 H 4.959123 4.717336 3.685281 3.996681 5.597130 16 H 5.176590 5.179462 4.175812 4.657223 6.190557 17 H 6.114405 5.720358 4.458226 4.524093 6.574715 18 H 4.614517 3.823860 2.443019 2.234514 4.507372 19 C 5.308108 5.161923 4.187041 4.537408 6.061441 20 H 4.552243 4.608598 3.882714 4.441508 5.536222 21 H 6.127705 5.922336 4.972087 5.201069 6.738151 22 H 5.845056 5.829801 4.843927 5.251029 6.798847 23 H 4.873656 4.177668 3.020539 2.908072 4.817999 24 H 6.069821 5.464640 4.151396 4.004456 6.197831 11 12 13 14 15 11 H 0.000000 12 H 2.483792 0.000000 13 H 4.294361 2.462996 0.000000 14 C 6.156595 5.008389 2.770100 0.000000 15 H 5.961359 4.926870 2.994219 1.090208 0.000000 16 H 6.189705 4.643276 2.221627 1.087403 1.784922 17 H 7.182279 6.085668 3.790021 1.091303 1.794097 18 H 5.677064 5.359282 3.679513 2.036197 2.367763 19 C 6.284349 5.101458 3.151475 3.136752 4.131578 20 H 5.453991 4.229017 2.643878 3.553341 4.392336 21 H 7.059414 5.987515 4.193024 4.109025 5.141787 22 H 6.824760 5.309486 3.093065 2.897363 3.915088 23 H 5.869479 5.556170 4.033094 3.428920 4.210521 24 H 7.133259 6.392290 4.316682 2.708505 3.671876 16 17 18 19 20 16 H 0.000000 17 H 1.782292 0.000000 18 H 2.941913 2.336185 0.000000 19 C 2.837823 3.436196 3.396135 0.000000 20 H 3.146953 4.118482 3.761832 1.092717 0.000000 21 H 3.847224 4.227046 4.167207 1.094596 1.764469 22 H 2.322826 3.104130 3.780508 1.093730 1.785853 23 H 3.792493 3.661730 2.307433 2.169200 2.526667 24 H 3.117323 2.436085 2.295444 2.175367 3.092818 21 22 23 24 21 H 0.000000 22 H 1.760004 0.000000 23 H 2.469213 3.094830 0.000000 24 H 2.488760 2.532513 1.777173 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.091214 -0.483455 0.851631 2 7 0 1.230897 -0.655538 -0.416661 3 6 0 -0.200590 -0.275535 -0.221910 4 6 0 -0.633195 1.032974 -0.425637 5 6 0 -1.981275 1.329206 -0.211862 6 6 0 -2.869598 0.333322 0.197072 7 6 0 -2.416296 -0.972277 0.394723 8 6 0 -1.072862 -1.283735 0.185207 9 1 0 -0.721469 -2.302823 0.335801 10 1 0 -3.103929 -1.751911 0.705925 11 1 0 -3.915771 0.573528 0.357334 12 1 0 -2.332624 2.343688 -0.370264 13 1 0 0.043374 1.816299 -0.748211 14 6 0 1.870896 -0.061742 -1.646308 15 1 0 1.240923 -0.291176 -2.505986 16 1 0 1.963403 1.015187 -1.527527 17 1 0 2.860374 -0.506600 -1.764533 18 1 0 1.215452 -1.667460 -0.579461 19 6 0 2.286982 0.956707 1.291182 20 1 0 1.339301 1.447164 1.526521 21 1 0 2.887195 0.942084 2.206426 22 1 0 2.835261 1.553866 0.556990 23 1 0 1.576887 -1.066613 1.618855 24 1 0 3.043690 -0.969265 0.620178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013045 0.8662712 0.8339158 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63059 -10.40828 -10.40409 -10.39911 -10.35374 Alpha occ. eigenvalues -- -10.35260 -10.33956 -10.33935 -10.33829 -10.33500 Alpha occ. eigenvalues -- -1.17860 -1.00844 -0.93839 -0.91487 -0.90321 Alpha occ. eigenvalues -- -0.87347 -0.79928 -0.77704 -0.75236 -0.71445 Alpha occ. eigenvalues -- -0.69315 -0.65939 -0.64602 -0.61430 -0.60193 Alpha occ. eigenvalues -- -0.59496 -0.57847 -0.57746 -0.57060 -0.54955 Alpha occ. eigenvalues -- -0.53600 -0.52205 -0.51722 -0.50419 -0.49824 Alpha occ. eigenvalues -- -0.40569 -0.40354 Alpha virt. eigenvalues -- -0.16160 -0.15562 -0.11762 -0.07313 -0.06343 Alpha virt. eigenvalues -- -0.04487 -0.03234 -0.02755 -0.02609 -0.00319 Alpha virt. eigenvalues -- 0.00898 0.01269 0.01864 0.02199 0.02486 Alpha virt. eigenvalues -- 0.03079 0.04829 0.06250 0.06760 0.07914 Alpha virt. eigenvalues -- 0.09052 0.15432 0.15841 0.18235 0.19158 Alpha virt. eigenvalues -- 0.28424 0.30806 0.33971 0.34605 0.36728 Alpha virt. eigenvalues -- 0.37547 0.38730 0.40056 0.41148 0.41989 Alpha virt. eigenvalues -- 0.42879 0.44729 0.44930 0.45744 0.47335 Alpha virt. eigenvalues -- 0.47545 0.48625 0.49686 0.51361 0.54352 Alpha virt. eigenvalues -- 0.57833 0.61673 0.61871 0.64533 0.65619 Alpha virt. eigenvalues -- 0.66360 0.67984 0.69562 0.70627 0.71052 Alpha virt. eigenvalues -- 0.71483 0.73185 0.75578 0.75630 0.75977 Alpha virt. eigenvalues -- 0.77408 0.78528 0.79842 0.81558 0.81803 Alpha virt. eigenvalues -- 0.84114 0.85983 0.87703 0.89768 0.91581 Alpha virt. eigenvalues -- 0.97035 0.99056 1.03140 1.05026 1.07493 Alpha virt. eigenvalues -- 1.11286 1.17012 1.17770 1.27711 1.27876 Alpha virt. eigenvalues -- 1.29122 1.31798 1.34102 1.35847 1.42519 Alpha virt. eigenvalues -- 1.45087 1.50700 1.53228 1.56350 1.60951 Alpha virt. eigenvalues -- 1.63865 1.67245 1.71415 1.72628 1.74013 Alpha virt. eigenvalues -- 1.76280 1.78789 1.80589 1.81935 1.84908 Alpha virt. eigenvalues -- 1.88187 1.91186 1.92757 1.95531 1.98976 Alpha virt. eigenvalues -- 1.99955 2.01143 2.04592 2.06004 2.09241 Alpha virt. eigenvalues -- 2.11923 2.14419 2.15391 2.15940 2.18870 Alpha virt. eigenvalues -- 2.19827 2.27320 2.28576 2.38959 2.42772 Alpha virt. eigenvalues -- 2.43873 2.45411 2.50866 2.54232 2.56349 Alpha virt. eigenvalues -- 2.57168 2.60513 2.65456 2.74530 2.90885 Alpha virt. eigenvalues -- 3.25610 3.82990 3.94381 3.96602 4.00078 Alpha virt. eigenvalues -- 4.05007 4.11618 4.18383 4.22663 4.27482 Alpha virt. eigenvalues -- 4.54561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051142 0.205856 -0.036466 -0.002569 -0.000009 0.000028 2 N 0.205856 6.966520 0.171824 -0.054727 0.003716 0.000350 3 C -0.036466 0.171824 4.770152 0.547936 -0.017027 -0.035549 4 C -0.002569 -0.054727 0.547936 4.910046 0.536609 -0.041456 5 C -0.000009 0.003716 -0.017027 0.536609 4.829177 0.547734 6 C 0.000028 0.000350 -0.035549 -0.041456 0.547734 4.820977 7 C -0.000077 0.004128 -0.020322 -0.041724 -0.021809 0.550110 8 C -0.003875 -0.053755 0.542144 -0.048739 -0.042197 -0.042747 9 H 0.000115 -0.007613 -0.053839 0.004089 0.000293 0.004255 10 H -0.000001 -0.000109 0.003689 0.000836 0.004020 -0.034451 11 H 0.000000 0.000004 0.000701 0.004604 -0.037754 0.365588 12 H -0.000001 -0.000105 0.003573 -0.036297 0.362731 -0.034437 13 H -0.000154 -0.006448 -0.050210 0.359552 -0.028289 0.004274 14 C -0.042000 0.228611 -0.036558 -0.001362 0.000103 0.000010 15 H 0.003551 -0.028831 0.002700 -0.000268 -0.000131 -0.000004 16 H -0.004002 -0.027578 -0.006787 0.002853 0.000138 -0.000002 17 H 0.000467 -0.029048 0.003903 0.000241 -0.000001 0.000000 18 H -0.026727 0.304324 -0.031839 0.003927 -0.000047 0.000006 19 C 0.366360 -0.042975 -0.004106 -0.000373 -0.000148 0.000007 20 H -0.033263 -0.003513 0.005135 0.003909 0.000212 -0.000016 21 H -0.025957 0.003158 0.000117 0.000061 0.000002 -0.000000 22 H -0.034795 -0.003033 -0.000659 0.000066 0.000008 -0.000000 23 H 0.380342 -0.033537 -0.002170 -0.000122 -0.000026 -0.000003 24 H 0.372601 -0.033215 0.004483 -0.000085 0.000001 -0.000000 7 8 9 10 11 12 1 C -0.000077 -0.003875 0.000115 -0.000001 0.000000 -0.000001 2 N 0.004128 -0.053755 -0.007613 -0.000109 0.000004 -0.000105 3 C -0.020322 0.542144 -0.053839 0.003689 0.000701 0.003573 4 C -0.041724 -0.048739 0.004089 0.000836 0.004604 -0.036297 5 C -0.021809 -0.042197 0.000293 0.004020 -0.037754 0.362731 6 C 0.550110 -0.042747 0.004255 -0.034451 0.365588 -0.034437 7 C 4.811650 0.542772 -0.024233 0.362393 -0.037902 0.004034 8 C 0.542772 4.941034 0.355125 -0.035750 0.004713 0.000889 9 H -0.024233 0.355125 0.551582 -0.004916 -0.000147 0.000013 10 H 0.362393 -0.035750 -0.004916 0.520680 -0.004545 -0.000150 11 H -0.037902 0.004713 -0.000147 -0.004545 0.521620 -0.004561 12 H 0.004034 0.000889 0.000013 -0.000150 -0.004561 0.522021 13 H 0.000285 0.004003 -0.000132 0.000013 -0.000145 -0.004944 14 C -0.000093 0.002057 0.000059 0.000002 -0.000000 0.000000 15 H -0.000027 0.000448 0.000010 0.000000 -0.000000 -0.000001 16 H 0.000008 -0.000043 -0.000005 0.000000 -0.000000 0.000001 17 H 0.000001 -0.000122 -0.000005 -0.000000 -0.000000 -0.000000 18 H 0.000116 0.000224 0.007733 -0.000016 -0.000001 0.000003 19 C 0.000012 -0.000021 0.000015 0.000000 0.000000 -0.000001 20 H -0.000055 0.000105 -0.000001 -0.000000 0.000000 -0.000007 21 H -0.000001 -0.000009 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000022 0.004068 0.000704 0.000002 -0.000000 0.000000 24 H 0.000001 0.000025 -0.000035 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000154 -0.042000 0.003551 -0.004002 0.000467 -0.026727 2 N -0.006448 0.228611 -0.028831 -0.027578 -0.029048 0.304324 3 C -0.050210 -0.036558 0.002700 -0.006787 0.003903 -0.031839 4 C 0.359552 -0.001362 -0.000268 0.002853 0.000241 0.003927 5 C -0.028289 0.000103 -0.000131 0.000138 -0.000001 -0.000047 6 C 0.004274 0.000010 -0.000004 -0.000002 0.000000 0.000006 7 C 0.000285 -0.000093 -0.000027 0.000008 0.000001 0.000116 8 C 0.004003 0.002057 0.000448 -0.000043 -0.000122 0.000224 9 H -0.000132 0.000059 0.000010 -0.000005 -0.000005 0.007733 10 H 0.000013 0.000002 0.000000 0.000000 -0.000000 -0.000016 11 H -0.000145 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 12 H -0.004944 0.000000 -0.000001 0.000001 -0.000000 0.000003 13 H 0.547553 0.002075 -0.000009 0.002305 0.000006 -0.000121 14 C 0.002075 5.086386 0.378122 0.382251 0.373561 -0.027043 15 H -0.000009 0.378122 0.455234 -0.021528 -0.020927 -0.002383 16 H 0.002305 0.382251 -0.021528 0.457646 -0.023418 0.003677 17 H 0.000006 0.373561 -0.020927 -0.023418 0.476385 -0.003711 18 H -0.000121 -0.027043 -0.002383 0.003677 -0.003711 0.368161 19 C 0.000230 -0.002549 0.000076 0.003939 -0.000864 0.003793 20 H 0.000330 -0.000338 -0.000015 -0.000035 0.000010 -0.000005 21 H 0.000024 0.000011 -0.000001 -0.000065 -0.000019 -0.000089 22 H -0.000067 0.002474 -0.000011 0.002115 -0.000010 -0.000064 23 H 0.000018 0.004103 -0.000143 0.000014 -0.000031 -0.002483 24 H -0.000011 -0.002425 -0.000101 -0.000266 0.003272 -0.002501 19 20 21 22 23 24 1 C 0.366360 -0.033263 -0.025957 -0.034795 0.380342 0.372601 2 N -0.042975 -0.003513 0.003158 -0.003033 -0.033537 -0.033215 3 C -0.004106 0.005135 0.000117 -0.000659 -0.002170 0.004483 4 C -0.000373 0.003909 0.000061 0.000066 -0.000122 -0.000085 5 C -0.000148 0.000212 0.000002 0.000008 -0.000026 0.000001 6 C 0.000007 -0.000016 -0.000000 -0.000000 -0.000003 -0.000000 7 C 0.000012 -0.000055 -0.000001 0.000000 -0.000022 0.000001 8 C -0.000021 0.000105 -0.000009 0.000002 0.004068 0.000025 9 H 0.000015 -0.000001 0.000000 -0.000000 0.000704 -0.000035 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000001 -0.000007 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000230 0.000330 0.000024 -0.000067 0.000018 -0.000011 14 C -0.002549 -0.000338 0.000011 0.002474 0.004103 -0.002425 15 H 0.000076 -0.000015 -0.000001 -0.000011 -0.000143 -0.000101 16 H 0.003939 -0.000035 -0.000065 0.002115 0.000014 -0.000266 17 H -0.000864 0.000010 -0.000019 -0.000010 -0.000031 0.003272 18 H 0.003793 -0.000005 -0.000089 -0.000064 -0.002483 -0.002501 19 C 5.085787 0.376998 0.376731 0.380053 -0.030521 -0.032505 20 H 0.376998 0.498021 -0.020421 -0.026925 -0.003596 0.004033 21 H 0.376731 -0.020421 0.476272 -0.022452 -0.002422 -0.001925 22 H 0.380053 -0.026925 -0.022452 0.518748 0.003847 -0.003748 23 H -0.030521 -0.003596 -0.002422 0.003847 0.494799 -0.027953 24 H -0.032505 0.004033 -0.001925 -0.003748 -0.027953 0.513528 Mulliken charges: 1 1 C -0.170565 2 N -0.564004 3 C 0.239174 4 C -0.147007 5 C -0.137308 6 C -0.104674 7 C -0.129247 8 C -0.170353 9 H 0.166933 10 H 0.188303 11 H 0.187824 12 H 0.187238 13 H 0.169860 14 C -0.347458 15 H 0.234238 16 H 0.228780 17 H 0.220309 18 H 0.405065 19 C -0.479939 20 H 0.199437 21 H 0.216984 22 H 0.184451 23 H 0.215131 24 H 0.206827 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251394 2 N -0.158939 3 C 0.239174 4 C 0.022853 5 C 0.049931 6 C 0.083150 7 C 0.059056 8 C -0.003420 14 C 0.335870 19 C 0.120933 Electronic spatial extent (au): = 1579.6094 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6465 Y= -1.5473 Z= -0.9623 Tot= 4.0764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3173 YY= -47.5429 ZZ= -53.9211 XY= -2.7956 XZ= -2.9560 YZ= -0.7522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6098 YY= -2.6158 ZZ= -8.9940 XY= -2.7956 XZ= -2.9560 YZ= -0.7522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4617 YYY= -6.1115 ZZZ= -5.5908 XYY= 0.0699 XXY= -1.9168 XXZ= 5.8526 XZZ= 21.5085 YZZ= -1.3778 YYZ= -1.9335 XYZ= 5.6797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1135.7406 YYYY= -340.9587 ZZZZ= -298.6192 XXXY= -16.7517 XXXZ= -24.7023 YYYX= -11.9233 YYYZ= -7.7129 ZZZX= -2.0435 ZZZY= 6.0862 XXYY= -249.7448 XXZZ= -258.2588 YYZZ= -115.9436 XXYZ= -2.8055 YYXZ= -5.4802 ZZXY= 1.9374 N-N= 5.295340059392D+02 E-N=-1.984944343654D+03 KE= 4.018340119192D+02 B after Tr= -0.016200 -0.001252 0.017366 Rot= 0.999961 -0.002146 0.000135 -0.008584 Ang= -1.01 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,8,D10,0 C,2,B13,3,A12,4,D11,0 H,14,B14,2,A13,3,D12,0 H,14,B15,2,A14,3,D13,0 H,14,B16,2,A15,3,D14,0 H,2,B17,3,A16,4,D15,0 C,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 H,19,B20,1,A19,2,D18,0 H,19,B21,1,A20,2,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.54218135 B2=1.49381519 B3=1.39314299 B4=1.39670052 B5=1.39575434 B6=1.39611505 B7=1.39394066 B8=1.08843779 B9=1.0851337 B10=1.08529247 B11=1.08522354 B12=1.08415807 B13=1.50805274 B14=1.09020789 B15=1.08740265 B16=1.09130264 B17=1.02505022 B18=1.51841892 B19=1.09271738 B20=1.09459617 B21=1.09373028 B22=1.09235482 B23=1.09397976 A1=113.51427797 A2=121.16024633 A3=118.45981621 A4=120.51761595 A5=120.13779553 A6=121.85218786 A7=121.03605648 A8=119.53544471 A9=119.93763937 A10=120.24567717 A11=121.8942508 A12=114.38214691 A13=108.35318308 A14=109.69377003 A15=108.21700953 A16=104.91542253 A17=114.57133423 A18=112.10085298 A19=107.46203951 A20=112.83978428 A21=104.79653007 A22=105.19782226 D1=88.70332258 D2=-179.24720442 D3=0.03433801 D4=-0.08547678 D5=0.02269108 D6=179.70209777 D7=179.63183582 D8=179.80096068 D9=179.72894171 D10=-179.61306526 D11=-42.9058395 D12=-52.40634901 D13=67.81740345 D14=-172.43355482 D15=-157.8987225 D16=-67.33329415 D17=60.64588195 D18=178.60504947 D19=-63.58300849 D20=54.972513 D21=169.57357565 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H14N1(1+)\BESSELMAN\30-Sep -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H14N(+1) (S)- protonated ethylmethylphenylamine\\1,1\C,0.1297108598,0.3085147986,-0. 1236231556\N,0.0451139789,-0.1071309342,1.3590788723\C,1.3630242271,-0 .0798613283,2.0618254597\C,1.823355529,1.0774733826,2.6859399225\C,3.0 710392188,1.0443573276,3.3128060064\C,3.8348052628,-0.1238825284,3.310 1125055\C,3.3550362984,-1.2735662093,2.6798852438\C,2.1107780109,-1.25 62055764,2.0496166251\H,1.7360847064,-2.1543004861,1.5620437747\H,3.94 15762478,-2.1865204086,2.6806965375\H,4.8016457769,-0.1397584828,3.802 8874254\H,3.4403333824,1.9377496874,3.8059409292\H,1.2396580403,1.9909 635898,2.7011585049\C,-1.0704905985,0.5850748714,2.1010361632\H,-1.110 9279236,0.1826148098,3.1134313222\H,-0.8813540704,1.655465691,2.131620 3737\H,-2.0046906796,0.390091029,1.5717036\H,-0.219085554,-1.097181547 ,1.3321280218\C,0.4884784123,1.7662799842,-0.3512248176\H,1.4657170272 ,2.0193170025,0.0671150361\H,0.5409476094,1.9266354749,-1.4327394386\H ,-0.2659190962,2.4551368233,0.0394240998\H,0.8788571519,-0.3574863117, -0.5577445851\H,-0.8482420423,0.0612695483,-0.5470255988\\Version=ES64 L-G16RevC.01\State=1-A\HF=-405.9059124\RMSD=2.833e-09\RMSF=5.307e-06\D ipole=-1.4683119,-0.2540911,-0.5929437\Quadrupole=5.625029,-2.3727194, -3.2523096,-1.187827,6.724315,0.6414597\PG=C01 [X(C9H14N1)]\\@ The archive entry for this job was punched. AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 45 minutes 50.8 seconds. Elapsed time: 0 days 0 hours 45 minutes 52.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:53:34 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/417778/Gau-29339.chk" ------------------------------------------------ C9H14N(+1) (S)-protonated ethylmethylphenylamine ------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1297108598,0.3085147986,-0.1236231556 N,0,0.0451139789,-0.1071309342,1.3590788723 C,0,1.3630242271,-0.0798613283,2.0618254597 C,0,1.823355529,1.0774733826,2.6859399225 C,0,3.0710392188,1.0443573276,3.3128060064 C,0,3.8348052628,-0.1238825284,3.3101125055 C,0,3.3550362984,-1.2735662093,2.6798852438 C,0,2.1107780109,-1.2562055764,2.0496166251 H,0,1.7360847064,-2.1543004861,1.5620437747 H,0,3.9415762478,-2.1865204086,2.6806965375 H,0,4.8016457769,-0.1397584828,3.8028874254 H,0,3.4403333824,1.9377496874,3.8059409292 H,0,1.2396580403,1.9909635898,2.7011585049 C,0,-1.0704905985,0.5850748714,2.1010361632 H,0,-1.1109279236,0.1826148098,3.1134313222 H,0,-0.8813540704,1.655465691,2.1316203737 H,0,-2.0046906796,0.390091029,1.5717036 H,0,-0.219085554,-1.097181547,1.3321280218 C,0,0.4884784123,1.7662799842,-0.3512248176 H,0,1.4657170272,2.0193170025,0.0671150361 H,0,0.5409476094,1.9266354749,-1.4327394386 H,0,-0.2659190962,2.4551368233,0.0394240998 H,0,0.8788571519,-0.3574863117,-0.5577445851 H,0,-0.8482420423,0.0612695483,-0.5470255988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.5184 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4938 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5081 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0251 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3939 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3967 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3958 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3961 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0853 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3949 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0902 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0874 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0913 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0927 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0946 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 114.5713 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 104.7965 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 105.1978 calculate D2E/DX2 analytically ! ! A4 A(19,1,23) 111.3293 calculate D2E/DX2 analytically ! ! A5 A(19,1,24) 111.7268 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 108.7516 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5143 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 112.9477 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 104.4288 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 114.3821 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 104.9154 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 105.4026 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.1602 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 116.9838 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 121.8522 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.4598 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 121.8943 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 119.6449 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.5176 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.2365 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.2457 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 120.1378 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.924 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 119.9376 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.0169 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 120.4468 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 119.5354 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 119.0157 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 121.0361 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.9477 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 108.3532 calculate D2E/DX2 analytically ! ! A32 A(2,14,16) 109.6938 calculate D2E/DX2 analytically ! ! A33 A(2,14,17) 108.217 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 110.1035 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 110.6536 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.7802 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 112.1009 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 107.462 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 112.8398 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 107.5462 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 109.528 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 107.0795 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -67.3333 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,14) 64.9751 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,18) 178.9763 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) 54.9725 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,14) -172.7191 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,18) -58.7179 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) 169.5736 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,14) -58.1181 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,18) 55.8832 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,20) 60.6459 calculate D2E/DX2 analytically ! ! D11 D(2,1,19,21) 178.605 calculate D2E/DX2 analytically ! ! D12 D(2,1,19,22) -63.583 calculate D2E/DX2 analytically ! ! D13 D(23,1,19,20) -58.0396 calculate D2E/DX2 analytically ! ! D14 D(23,1,19,21) 59.9195 calculate D2E/DX2 analytically ! ! D15 D(23,1,19,22) 177.7315 calculate D2E/DX2 analytically ! ! D16 D(24,1,19,20) -179.849 calculate D2E/DX2 analytically ! ! D17 D(24,1,19,21) -61.8898 calculate D2E/DX2 analytically ! ! D18 D(24,1,19,22) 55.9221 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 88.7033 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -90.6008 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -42.9058 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,8) 137.7901 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,4) -157.8987 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,8) 22.7972 calculate D2E/DX2 analytically ! ! D25 D(1,2,14,15) 175.712 calculate D2E/DX2 analytically ! ! D26 D(1,2,14,16) -64.0643 calculate D2E/DX2 analytically ! ! D27 D(1,2,14,17) 55.6848 calculate D2E/DX2 analytically ! ! D28 D(3,2,14,15) -52.4063 calculate D2E/DX2 analytically ! ! D29 D(3,2,14,16) 67.8174 calculate D2E/DX2 analytically ! ! D30 D(3,2,14,17) -172.4336 calculate D2E/DX2 analytically ! ! D31 D(18,2,14,15) 62.3015 calculate D2E/DX2 analytically ! ! D32 D(18,2,14,16) -177.4747 calculate D2E/DX2 analytically ! ! D33 D(18,2,14,17) -57.7257 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -179.2472 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,13) 1.117 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,5) 0.0227 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,13) -179.6131 calculate D2E/DX2 analytically ! ! D38 D(2,3,8,7) 179.2707 calculate D2E/DX2 analytically ! ! D39 D(2,3,8,9) -0.999 calculate D2E/DX2 analytically ! ! D40 D(4,3,8,7) -0.0282 calculate D2E/DX2 analytically ! ! D41 D(4,3,8,9) 179.7021 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,6) 0.0343 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,12) -179.7819 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 179.6785 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,12) -0.1378 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,7) -0.0855 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,11) -179.8069 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,7) 179.7289 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,11) 0.0075 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,8) 0.0796 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,10) -179.5724 calculate D2E/DX2 analytically ! ! D52 D(11,6,7,8) 179.801 calculate D2E/DX2 analytically ! ! D53 D(11,6,7,10) 0.149 calculate D2E/DX2 analytically ! ! D54 D(6,7,8,3) -0.0233 calculate D2E/DX2 analytically ! ! D55 D(6,7,8,9) -179.7566 calculate D2E/DX2 analytically ! ! D56 D(10,7,8,3) 179.6318 calculate D2E/DX2 analytically ! ! D57 D(10,7,8,9) -0.1015 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 0.129711 0.308515 -0.123623 2 7 0 0.045114 -0.107131 1.359079 3 6 0 1.363024 -0.079861 2.061825 4 6 0 1.823356 1.077473 2.685940 5 6 0 3.071039 1.044357 3.312806 6 6 0 3.834805 -0.123883 3.310113 7 6 0 3.355036 -1.273566 2.679885 8 6 0 2.110778 -1.256206 2.049617 9 1 0 1.736085 -2.154300 1.562044 10 1 0 3.941576 -2.186520 2.680697 11 1 0 4.801646 -0.139758 3.802887 12 1 0 3.440333 1.937750 3.805941 13 1 0 1.239658 1.990964 2.701159 14 6 0 -1.070491 0.585075 2.101036 15 1 0 -1.110928 0.182615 3.113431 16 1 0 -0.881354 1.655466 2.131620 17 1 0 -2.004691 0.390091 1.571704 18 1 0 -0.219086 -1.097182 1.332128 19 6 0 0.488478 1.766280 -0.351225 20 1 0 1.465717 2.019317 0.067115 21 1 0 0.540948 1.926635 -1.432739 22 1 0 -0.265919 2.455137 0.039424 23 1 0 0.878857 -0.357486 -0.557745 24 1 0 -0.848242 0.061270 -0.547026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.542181 0.000000 3 C 2.539308 1.493815 0.000000 4 C 3.369477 2.515152 1.393143 0.000000 5 C 4.582785 3.781428 2.397110 1.396701 0.000000 6 C 5.070033 4.262461 2.769451 2.424619 1.395754 7 C 4.556903 3.749758 2.403132 2.805970 2.419507 8 C 3.331058 2.462556 1.393941 2.435893 2.794698 9 H 3.389302 2.662983 2.166161 3.422736 3.883128 10 H 5.349741 4.610092 3.386731 3.891085 3.405285 11 H 6.119265 5.347697 3.854738 3.405795 2.153441 12 H 5.390371 4.657916 3.380519 2.146880 1.085224 13 H 3.470160 2.762266 2.170779 1.084158 2.150380 14 C 2.542848 1.508053 2.523028 2.993145 4.339539 15 H 3.468942 2.120881 2.700964 3.097344 4.274482 16 H 2.814721 2.135863 2.837863 2.820780 4.170140 17 H 2.726987 2.119938 3.435488 4.045733 5.405787 18 H 2.053498 1.025050 2.017541 3.276202 4.397067 19 C 1.518419 2.575146 3.161626 3.388321 4.540475 20 H 2.179022 2.865146 2.897579 2.805926 3.749949 21 H 2.121607 3.489456 4.112642 4.396495 5.449769 22 H 2.188857 2.898870 3.629019 3.642399 4.882686 23 H 1.092355 2.105236 2.678365 3.670514 4.663903 24 H 1.093980 2.111795 3.422823 4.315341 5.587981 6 7 8 9 10 6 C 0.000000 7 C 1.396115 0.000000 8 C 2.417287 1.394890 0.000000 9 H 3.403376 2.155520 1.088438 0.000000 10 H 2.159176 1.085134 2.148388 2.473179 0.000000 11 H 1.085292 2.153911 3.400174 4.298537 2.487623 12 H 2.156799 3.404090 3.879915 4.968341 4.304303 13 H 3.402674 3.890043 3.424539 4.327498 4.975154 14 C 5.101609 4.834760 3.676061 3.958731 5.756610 15 H 4.959123 4.717336 3.685281 3.996681 5.597130 16 H 5.176590 5.179462 4.175812 4.657223 6.190557 17 H 6.114405 5.720358 4.458226 4.524093 6.574715 18 H 4.614517 3.823860 2.443019 2.234514 4.507372 19 C 5.308108 5.161923 4.187041 4.537408 6.061441 20 H 4.552243 4.608598 3.882714 4.441508 5.536222 21 H 6.127705 5.922336 4.972087 5.201069 6.738151 22 H 5.845056 5.829801 4.843927 5.251029 6.798847 23 H 4.873656 4.177668 3.020539 2.908072 4.817999 24 H 6.069821 5.464640 4.151396 4.004456 6.197831 11 12 13 14 15 11 H 0.000000 12 H 2.483792 0.000000 13 H 4.294361 2.462996 0.000000 14 C 6.156595 5.008389 2.770100 0.000000 15 H 5.961359 4.926870 2.994219 1.090208 0.000000 16 H 6.189705 4.643276 2.221627 1.087403 1.784922 17 H 7.182279 6.085668 3.790021 1.091303 1.794097 18 H 5.677064 5.359282 3.679513 2.036197 2.367763 19 C 6.284349 5.101458 3.151475 3.136752 4.131578 20 H 5.453991 4.229017 2.643878 3.553341 4.392336 21 H 7.059414 5.987515 4.193024 4.109025 5.141787 22 H 6.824760 5.309486 3.093065 2.897363 3.915088 23 H 5.869479 5.556170 4.033094 3.428920 4.210521 24 H 7.133259 6.392290 4.316682 2.708505 3.671876 16 17 18 19 20 16 H 0.000000 17 H 1.782292 0.000000 18 H 2.941913 2.336185 0.000000 19 C 2.837823 3.436196 3.396135 0.000000 20 H 3.146953 4.118482 3.761832 1.092717 0.000000 21 H 3.847224 4.227046 4.167207 1.094596 1.764469 22 H 2.322826 3.104130 3.780508 1.093730 1.785853 23 H 3.792493 3.661730 2.307433 2.169200 2.526667 24 H 3.117323 2.436085 2.295444 2.175367 3.092818 21 22 23 24 21 H 0.000000 22 H 1.760004 0.000000 23 H 2.469213 3.094830 0.000000 24 H 2.488760 2.532513 1.777173 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 2.091214 -0.483455 0.851631 2 7 0 1.230897 -0.655538 -0.416661 3 6 0 -0.200590 -0.275535 -0.221910 4 6 0 -0.633195 1.032974 -0.425637 5 6 0 -1.981275 1.329206 -0.211862 6 6 0 -2.869598 0.333322 0.197072 7 6 0 -2.416296 -0.972277 0.394723 8 6 0 -1.072862 -1.283735 0.185207 9 1 0 -0.721469 -2.302823 0.335801 10 1 0 -3.103929 -1.751911 0.705925 11 1 0 -3.915771 0.573528 0.357334 12 1 0 -2.332624 2.343688 -0.370264 13 1 0 0.043374 1.816299 -0.748211 14 6 0 1.870896 -0.061742 -1.646308 15 1 0 1.240923 -0.291176 -2.505986 16 1 0 1.963403 1.015187 -1.527527 17 1 0 2.860374 -0.506600 -1.764533 18 1 0 1.215452 -1.667460 -0.579461 19 6 0 2.286982 0.956707 1.291182 20 1 0 1.339301 1.447164 1.526521 21 1 0 2.887195 0.942084 2.206426 22 1 0 2.835261 1.553866 0.556990 23 1 0 1.576887 -1.066613 1.618855 24 1 0 3.043690 -0.969265 0.620178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4013045 0.8662712 0.8339158 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.5340059392 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 178 RedAO= T EigKep= 4.65D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417778/Gau-29339.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) = -405.905912364 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 178 NOA= 37 NOB= 37 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.96D-15 1.33D-09 XBig12= 1.12D+02 6.08D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.96D-15 1.33D-09 XBig12= 1.50D+01 7.80D-01. 72 vectors produced by pass 2 Test12= 6.96D-15 1.33D-09 XBig12= 9.57D-02 4.90D-02. 72 vectors produced by pass 3 Test12= 6.96D-15 1.33D-09 XBig12= 1.78D-04 1.76D-03. 72 vectors produced by pass 4 Test12= 6.96D-15 1.33D-09 XBig12= 1.18D-07 3.80D-05. 37 vectors produced by pass 5 Test12= 6.96D-15 1.33D-09 XBig12= 7.37D-11 9.57D-07. 3 vectors produced by pass 6 Test12= 6.96D-15 1.33D-09 XBig12= 5.16D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 400 with 75 vectors. Isotropic polarizability for W= 0.000000 92.54 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.63059 -10.40828 -10.40409 -10.39911 -10.35374 Alpha occ. eigenvalues -- -10.35260 -10.33956 -10.33935 -10.33829 -10.33500 Alpha occ. eigenvalues -- -1.17860 -1.00844 -0.93839 -0.91487 -0.90321 Alpha occ. eigenvalues -- -0.87347 -0.79928 -0.77704 -0.75236 -0.71445 Alpha occ. eigenvalues -- -0.69315 -0.65939 -0.64602 -0.61430 -0.60193 Alpha occ. eigenvalues -- -0.59496 -0.57847 -0.57746 -0.57060 -0.54955 Alpha occ. eigenvalues -- -0.53600 -0.52205 -0.51722 -0.50419 -0.49824 Alpha occ. eigenvalues -- -0.40569 -0.40354 Alpha virt. eigenvalues -- -0.16160 -0.15562 -0.11762 -0.07313 -0.06343 Alpha virt. eigenvalues -- -0.04487 -0.03234 -0.02755 -0.02609 -0.00319 Alpha virt. eigenvalues -- 0.00898 0.01269 0.01864 0.02199 0.02486 Alpha virt. eigenvalues -- 0.03079 0.04829 0.06250 0.06760 0.07914 Alpha virt. eigenvalues -- 0.09052 0.15432 0.15841 0.18235 0.19158 Alpha virt. eigenvalues -- 0.28424 0.30806 0.33971 0.34605 0.36728 Alpha virt. eigenvalues -- 0.37547 0.38730 0.40056 0.41148 0.41989 Alpha virt. eigenvalues -- 0.42879 0.44729 0.44930 0.45744 0.47335 Alpha virt. eigenvalues -- 0.47545 0.48625 0.49686 0.51361 0.54352 Alpha virt. eigenvalues -- 0.57833 0.61673 0.61871 0.64533 0.65619 Alpha virt. eigenvalues -- 0.66360 0.67984 0.69562 0.70627 0.71052 Alpha virt. eigenvalues -- 0.71483 0.73185 0.75578 0.75630 0.75977 Alpha virt. eigenvalues -- 0.77408 0.78528 0.79842 0.81558 0.81803 Alpha virt. eigenvalues -- 0.84114 0.85983 0.87703 0.89768 0.91581 Alpha virt. eigenvalues -- 0.97035 0.99056 1.03140 1.05026 1.07493 Alpha virt. eigenvalues -- 1.11286 1.17012 1.17770 1.27711 1.27876 Alpha virt. eigenvalues -- 1.29122 1.31798 1.34102 1.35847 1.42519 Alpha virt. eigenvalues -- 1.45087 1.50701 1.53228 1.56350 1.60951 Alpha virt. eigenvalues -- 1.63865 1.67245 1.71415 1.72628 1.74013 Alpha virt. eigenvalues -- 1.76280 1.78789 1.80589 1.81935 1.84908 Alpha virt. eigenvalues -- 1.88187 1.91186 1.92757 1.95531 1.98976 Alpha virt. eigenvalues -- 1.99955 2.01143 2.04592 2.06004 2.09241 Alpha virt. eigenvalues -- 2.11923 2.14419 2.15391 2.15940 2.18870 Alpha virt. eigenvalues -- 2.19827 2.27320 2.28576 2.38959 2.42772 Alpha virt. eigenvalues -- 2.43873 2.45411 2.50866 2.54232 2.56349 Alpha virt. eigenvalues -- 2.57168 2.60513 2.65456 2.74530 2.90885 Alpha virt. eigenvalues -- 3.25610 3.82990 3.94381 3.96602 4.00078 Alpha virt. eigenvalues -- 4.05007 4.11618 4.18383 4.22663 4.27482 Alpha virt. eigenvalues -- 4.54561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051142 0.205856 -0.036466 -0.002569 -0.000009 0.000028 2 N 0.205856 6.966520 0.171824 -0.054727 0.003716 0.000350 3 C -0.036466 0.171824 4.770152 0.547936 -0.017027 -0.035549 4 C -0.002569 -0.054727 0.547936 4.910046 0.536609 -0.041456 5 C -0.000009 0.003716 -0.017027 0.536609 4.829177 0.547734 6 C 0.000028 0.000350 -0.035549 -0.041456 0.547734 4.820977 7 C -0.000077 0.004128 -0.020322 -0.041724 -0.021809 0.550110 8 C -0.003875 -0.053755 0.542144 -0.048739 -0.042197 -0.042747 9 H 0.000115 -0.007613 -0.053839 0.004089 0.000293 0.004255 10 H -0.000001 -0.000109 0.003689 0.000836 0.004020 -0.034451 11 H 0.000000 0.000004 0.000701 0.004604 -0.037754 0.365588 12 H -0.000001 -0.000105 0.003573 -0.036297 0.362731 -0.034437 13 H -0.000154 -0.006448 -0.050210 0.359552 -0.028289 0.004274 14 C -0.042000 0.228611 -0.036558 -0.001362 0.000103 0.000010 15 H 0.003551 -0.028831 0.002700 -0.000268 -0.000131 -0.000004 16 H -0.004002 -0.027578 -0.006787 0.002853 0.000138 -0.000002 17 H 0.000467 -0.029048 0.003903 0.000241 -0.000001 0.000000 18 H -0.026727 0.304324 -0.031839 0.003927 -0.000047 0.000006 19 C 0.366360 -0.042975 -0.004106 -0.000373 -0.000148 0.000007 20 H -0.033263 -0.003513 0.005135 0.003909 0.000212 -0.000016 21 H -0.025957 0.003158 0.000117 0.000061 0.000002 -0.000000 22 H -0.034795 -0.003033 -0.000659 0.000066 0.000008 -0.000000 23 H 0.380342 -0.033537 -0.002170 -0.000122 -0.000026 -0.000003 24 H 0.372601 -0.033215 0.004483 -0.000085 0.000001 -0.000000 7 8 9 10 11 12 1 C -0.000077 -0.003875 0.000115 -0.000001 0.000000 -0.000001 2 N 0.004128 -0.053755 -0.007613 -0.000109 0.000004 -0.000105 3 C -0.020322 0.542144 -0.053839 0.003689 0.000701 0.003573 4 C -0.041724 -0.048739 0.004089 0.000836 0.004604 -0.036297 5 C -0.021809 -0.042197 0.000293 0.004020 -0.037754 0.362731 6 C 0.550110 -0.042747 0.004255 -0.034451 0.365588 -0.034437 7 C 4.811650 0.542772 -0.024233 0.362393 -0.037902 0.004034 8 C 0.542772 4.941035 0.355125 -0.035750 0.004713 0.000889 9 H -0.024233 0.355125 0.551582 -0.004916 -0.000147 0.000013 10 H 0.362393 -0.035750 -0.004916 0.520680 -0.004545 -0.000150 11 H -0.037902 0.004713 -0.000147 -0.004545 0.521620 -0.004561 12 H 0.004034 0.000889 0.000013 -0.000150 -0.004561 0.522021 13 H 0.000285 0.004003 -0.000132 0.000013 -0.000145 -0.004944 14 C -0.000093 0.002057 0.000059 0.000002 -0.000000 0.000000 15 H -0.000027 0.000448 0.000010 0.000000 -0.000000 -0.000001 16 H 0.000008 -0.000043 -0.000005 0.000000 -0.000000 0.000001 17 H 0.000001 -0.000122 -0.000005 -0.000000 -0.000000 -0.000000 18 H 0.000116 0.000224 0.007733 -0.000016 -0.000001 0.000003 19 C 0.000012 -0.000021 0.000015 0.000000 0.000000 -0.000001 20 H -0.000055 0.000105 -0.000001 -0.000000 0.000000 -0.000007 21 H -0.000001 -0.000009 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 23 H -0.000022 0.004068 0.000704 0.000002 -0.000000 0.000000 24 H 0.000001 0.000025 -0.000035 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000154 -0.042000 0.003551 -0.004002 0.000467 -0.026727 2 N -0.006448 0.228611 -0.028831 -0.027578 -0.029048 0.304324 3 C -0.050210 -0.036558 0.002700 -0.006787 0.003903 -0.031839 4 C 0.359552 -0.001362 -0.000268 0.002853 0.000241 0.003927 5 C -0.028289 0.000103 -0.000131 0.000138 -0.000001 -0.000047 6 C 0.004274 0.000010 -0.000004 -0.000002 0.000000 0.000006 7 C 0.000285 -0.000093 -0.000027 0.000008 0.000001 0.000116 8 C 0.004003 0.002057 0.000448 -0.000043 -0.000122 0.000224 9 H -0.000132 0.000059 0.000010 -0.000005 -0.000005 0.007733 10 H 0.000013 0.000002 0.000000 0.000000 -0.000000 -0.000016 11 H -0.000145 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 12 H -0.004944 0.000000 -0.000001 0.000001 -0.000000 0.000003 13 H 0.547553 0.002075 -0.000009 0.002305 0.000006 -0.000121 14 C 0.002075 5.086386 0.378122 0.382251 0.373561 -0.027043 15 H -0.000009 0.378122 0.455234 -0.021528 -0.020927 -0.002383 16 H 0.002305 0.382251 -0.021528 0.457646 -0.023418 0.003677 17 H 0.000006 0.373561 -0.020927 -0.023418 0.476386 -0.003711 18 H -0.000121 -0.027043 -0.002383 0.003677 -0.003711 0.368161 19 C 0.000230 -0.002549 0.000076 0.003939 -0.000864 0.003793 20 H 0.000330 -0.000338 -0.000015 -0.000035 0.000010 -0.000005 21 H 0.000024 0.000011 -0.000001 -0.000065 -0.000019 -0.000089 22 H -0.000067 0.002474 -0.000011 0.002115 -0.000010 -0.000064 23 H 0.000018 0.004103 -0.000143 0.000014 -0.000031 -0.002483 24 H -0.000011 -0.002425 -0.000101 -0.000266 0.003272 -0.002501 19 20 21 22 23 24 1 C 0.366360 -0.033263 -0.025957 -0.034795 0.380342 0.372601 2 N -0.042975 -0.003513 0.003158 -0.003033 -0.033537 -0.033215 3 C -0.004106 0.005135 0.000117 -0.000659 -0.002170 0.004483 4 C -0.000373 0.003909 0.000061 0.000066 -0.000122 -0.000085 5 C -0.000148 0.000212 0.000002 0.000008 -0.000026 0.000001 6 C 0.000007 -0.000016 -0.000000 -0.000000 -0.000003 -0.000000 7 C 0.000012 -0.000055 -0.000001 0.000000 -0.000022 0.000001 8 C -0.000021 0.000105 -0.000009 0.000002 0.004068 0.000025 9 H 0.000015 -0.000001 0.000000 -0.000000 0.000704 -0.000035 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000001 -0.000007 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000230 0.000330 0.000024 -0.000067 0.000018 -0.000011 14 C -0.002549 -0.000338 0.000011 0.002474 0.004103 -0.002425 15 H 0.000076 -0.000015 -0.000001 -0.000011 -0.000143 -0.000101 16 H 0.003939 -0.000035 -0.000065 0.002115 0.000014 -0.000266 17 H -0.000864 0.000010 -0.000019 -0.000010 -0.000031 0.003272 18 H 0.003793 -0.000005 -0.000089 -0.000064 -0.002483 -0.002501 19 C 5.085787 0.376998 0.376731 0.380053 -0.030521 -0.032505 20 H 0.376998 0.498021 -0.020421 -0.026925 -0.003596 0.004033 21 H 0.376731 -0.020421 0.476272 -0.022452 -0.002422 -0.001925 22 H 0.380053 -0.026925 -0.022452 0.518748 0.003847 -0.003748 23 H -0.030521 -0.003596 -0.002422 0.003847 0.494799 -0.027953 24 H -0.032505 0.004033 -0.001925 -0.003748 -0.027953 0.513528 Mulliken charges: 1 1 C -0.170565 2 N -0.564004 3 C 0.239174 4 C -0.147007 5 C -0.137308 6 C -0.104674 7 C -0.129247 8 C -0.170354 9 H 0.166933 10 H 0.188303 11 H 0.187824 12 H 0.187238 13 H 0.169860 14 C -0.347459 15 H 0.234238 16 H 0.228780 17 H 0.220309 18 H 0.405065 19 C -0.479939 20 H 0.199436 21 H 0.216984 22 H 0.184451 23 H 0.215131 24 H 0.206827 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251394 2 N -0.158939 3 C 0.239174 4 C 0.022853 5 C 0.049931 6 C 0.083150 7 C 0.059056 8 C -0.003420 14 C 0.335869 19 C 0.120933 APT charges: 1 1 C 0.325132 2 N -0.294793 3 C 0.183769 4 C -0.076915 5 C 0.008979 6 C 0.019492 7 C 0.001209 8 C -0.066161 9 H 0.050266 10 H 0.061829 11 H 0.064555 12 H 0.059672 13 H 0.061579 14 C 0.180334 15 H 0.059495 16 H 0.064063 17 H 0.043874 18 H 0.161187 19 C -0.026688 20 H 0.035766 21 H 0.053090 22 H 0.022338 23 H 0.015507 24 H -0.007578 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.333062 2 N -0.133606 3 C 0.183769 4 C -0.015336 5 C 0.068651 6 C 0.084047 7 C 0.063038 8 C -0.015896 14 C 0.347766 19 C 0.084506 Electronic spatial extent (au): = 1579.6095 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6465 Y= -1.5473 Z= -0.9623 Tot= 4.0764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3173 YY= -47.5429 ZZ= -53.9211 XY= -2.7956 XZ= -2.9560 YZ= -0.7522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6098 YY= -2.6158 ZZ= -8.9940 XY= -2.7956 XZ= -2.9560 YZ= -0.7522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4617 YYY= -6.1115 ZZZ= -5.5908 XYY= 0.0699 XXY= -1.9168 XXZ= 5.8526 XZZ= 21.5085 YZZ= -1.3778 YYZ= -1.9335 XYZ= 5.6797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1135.7407 YYYY= -340.9587 ZZZZ= -298.6192 XXXY= -16.7517 XXXZ= -24.7023 YYYX= -11.9233 YYYZ= -7.7129 ZZZX= -2.0435 ZZZY= 6.0862 XXYY= -249.7448 XXZZ= -258.2589 YYZZ= -115.9436 XXYZ= -2.8055 YYXZ= -5.4802 ZZXY= 1.9374 N-N= 5.295340059392D+02 E-N=-1.984944339727D+03 KE= 4.018340107915D+02 Exact polarizability: 119.531 -2.209 94.697 -7.274 -7.130 63.390 Approx polarizability: 170.343 -4.268 160.359 -15.317 -16.599 89.698 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 --- -2.7922 -0.0004 0.0001 0.0006 2.8104 7.3678 Low frequencies --- 43.3706 87.2587 126.1098 Diagonal vibrational polarizability: 4.4622087 2.3666937 11.7208123 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 -- 43.3461 87.2578 126.1094 Red. masses -- 3.2071 2.4241 2.4200 Frc consts -- 0.0036 0.0109 0.0227 IR Inten -- 0.2963 0.1429 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.04 -0.03 -0.05 0.04 -0.16 0.01 0.07 2 7 -0.01 -0.02 0.07 -0.02 0.04 0.02 0.00 -0.01 -0.04 3 6 -0.01 -0.02 0.05 -0.03 0.03 0.02 -0.01 -0.03 -0.13 4 6 0.03 0.02 0.18 -0.06 0.01 -0.03 -0.01 -0.02 -0.07 5 6 0.03 0.02 0.14 -0.08 -0.03 -0.07 0.02 0.01 0.08 6 6 -0.02 -0.01 -0.04 -0.06 -0.04 -0.05 0.04 0.02 0.16 7 6 -0.06 -0.04 -0.18 -0.02 -0.02 0.01 0.03 -0.00 0.04 8 6 -0.06 -0.05 -0.13 -0.00 0.02 0.05 -0.00 -0.03 -0.10 9 1 -0.09 -0.07 -0.24 0.03 0.03 0.09 -0.01 -0.04 -0.16 10 1 -0.10 -0.07 -0.32 0.01 -0.03 0.03 0.04 0.00 0.08 11 1 -0.03 -0.01 -0.08 -0.07 -0.07 -0.09 0.07 0.05 0.30 12 1 0.06 0.05 0.24 -0.11 -0.05 -0.12 0.03 0.02 0.15 13 1 0.07 0.04 0.31 -0.09 0.02 -0.05 -0.02 -0.02 -0.11 14 6 -0.04 -0.12 0.00 0.00 0.11 0.07 0.13 -0.00 0.04 15 1 -0.03 -0.26 0.03 0.04 0.12 0.04 0.28 -0.09 -0.05 16 1 -0.12 -0.10 -0.12 -0.04 0.11 0.11 0.02 0.01 0.01 17 1 -0.02 -0.07 0.05 0.02 0.15 0.09 0.19 0.08 0.20 18 1 -0.00 -0.03 0.16 -0.03 0.05 -0.04 0.03 -0.01 -0.04 19 6 0.12 0.13 -0.12 0.26 -0.06 -0.06 -0.05 0.04 -0.06 20 1 0.16 0.20 -0.12 0.34 0.20 -0.25 -0.03 0.21 -0.33 21 1 0.16 0.19 -0.15 0.11 -0.12 0.03 -0.26 0.06 0.07 22 1 0.12 0.02 -0.22 0.52 -0.27 -0.04 0.20 -0.13 -0.01 23 1 -0.00 0.20 0.12 -0.18 0.11 0.06 -0.34 0.15 0.05 24 1 -0.01 0.01 0.08 -0.12 -0.26 0.11 -0.18 -0.12 0.25 4 5 6 A A A Frequencies -- 230.4649 240.9384 264.4727 Red. masses -- 1.4801 1.6211 1.4906 Frc consts -- 0.0463 0.0554 0.0614 IR Inten -- 0.0443 0.0824 3.2635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.01 -0.02 -0.01 0.01 0.03 0.02 2 7 0.00 -0.03 0.00 0.01 -0.04 0.00 -0.01 -0.00 0.02 3 6 0.01 -0.07 0.03 -0.00 -0.08 0.02 -0.03 -0.05 -0.04 4 6 0.05 -0.06 0.02 0.05 -0.07 0.01 -0.02 -0.05 -0.08 5 6 0.07 -0.00 -0.00 0.06 0.00 -0.02 0.00 -0.01 -0.02 6 6 0.03 0.03 -0.03 0.02 0.04 -0.02 -0.00 0.03 0.07 7 6 -0.02 0.01 -0.01 -0.03 0.03 0.01 -0.04 0.00 -0.00 8 6 -0.02 -0.05 0.03 -0.04 -0.04 0.03 -0.05 -0.04 -0.07 9 1 -0.06 -0.06 0.04 -0.09 -0.05 0.05 -0.08 -0.06 -0.09 10 1 -0.06 0.04 -0.03 -0.07 0.07 0.02 -0.05 0.02 0.02 11 1 0.03 0.06 -0.05 0.02 0.08 -0.05 0.02 0.07 0.16 12 1 0.11 0.01 -0.01 0.11 0.02 -0.04 0.02 -0.00 -0.02 13 1 0.09 -0.09 0.02 0.07 -0.09 0.02 -0.00 -0.08 -0.11 14 6 -0.06 0.09 0.02 -0.04 0.13 0.06 0.03 0.04 0.06 15 1 -0.27 0.45 0.08 0.20 -0.20 -0.03 -0.10 0.33 0.07 16 1 0.24 0.03 0.26 -0.50 0.17 -0.02 0.30 -0.01 0.23 17 1 -0.20 -0.14 -0.26 0.17 0.54 0.25 -0.09 -0.18 -0.09 18 1 0.05 -0.03 -0.04 0.08 -0.03 -0.07 0.04 -0.00 0.02 19 6 -0.04 0.04 -0.06 -0.03 0.00 -0.07 0.07 0.03 0.01 20 1 -0.08 0.11 -0.38 -0.02 -0.06 0.08 0.13 -0.05 0.42 21 1 -0.34 0.07 0.14 0.13 0.07 -0.17 0.45 0.02 -0.24 22 1 0.23 -0.06 0.07 -0.19 0.02 -0.17 -0.26 0.12 -0.16 23 1 -0.00 0.03 0.01 0.03 -0.01 0.01 0.04 0.05 0.05 24 1 0.02 0.02 0.03 0.01 -0.00 -0.01 -0.00 0.02 -0.01 7 8 9 A A A Frequencies -- 287.0699 318.8481 376.1286 Red. masses -- 2.3337 2.2932 3.2408 Frc consts -- 0.1133 0.1374 0.2701 IR Inten -- 0.9280 0.1904 2.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.02 0.19 -0.01 -0.09 -0.08 0.11 -0.07 2 7 0.01 0.02 0.02 0.03 -0.02 0.02 0.01 0.03 -0.14 3 6 -0.01 -0.06 -0.04 -0.03 -0.01 0.02 -0.05 -0.11 -0.05 4 6 -0.00 -0.06 -0.09 -0.07 -0.02 -0.02 0.02 -0.08 0.12 5 6 0.03 -0.01 -0.04 -0.07 0.00 0.01 0.03 -0.01 0.06 6 6 0.02 0.04 0.07 -0.09 0.03 0.05 -0.07 0.01 -0.12 7 6 -0.02 0.01 -0.01 -0.09 0.02 -0.01 -0.08 0.03 0.07 8 6 -0.04 -0.05 -0.08 -0.08 0.01 -0.02 -0.07 -0.05 0.13 9 1 -0.08 -0.07 -0.11 -0.12 -0.01 -0.03 -0.12 -0.05 0.24 10 1 -0.04 0.04 0.01 -0.09 0.01 -0.03 -0.10 0.08 0.14 11 1 0.05 0.09 0.18 -0.08 0.05 0.09 -0.09 0.02 -0.28 12 1 0.05 -0.00 -0.05 -0.05 0.01 0.01 0.11 0.03 0.10 13 1 0.01 -0.09 -0.12 -0.09 -0.02 -0.05 0.08 -0.10 0.21 14 6 -0.14 -0.01 -0.08 0.15 -0.01 0.08 0.17 -0.00 -0.12 15 1 -0.14 -0.25 -0.01 0.28 -0.02 -0.01 0.26 0.02 -0.19 16 1 -0.35 0.02 -0.22 0.12 -0.01 0.11 0.25 -0.01 -0.12 17 1 -0.06 0.17 -0.07 0.17 0.00 0.23 0.14 -0.10 0.03 18 1 0.09 0.01 0.09 0.00 -0.02 0.01 0.10 0.02 -0.10 19 6 0.10 0.03 0.19 0.00 0.00 -0.04 0.06 0.05 0.10 20 1 0.10 0.12 0.00 -0.10 -0.06 -0.31 0.14 0.14 0.23 21 1 -0.14 -0.15 0.34 -0.28 0.05 0.15 0.10 -0.21 0.08 22 1 0.36 0.03 0.38 0.17 0.04 0.12 0.12 0.12 0.20 23 1 0.08 0.02 -0.01 0.43 -0.15 -0.04 -0.16 0.12 -0.12 24 1 0.06 0.10 -0.03 0.24 0.17 -0.29 -0.08 0.06 0.01 10 11 12 A A A Frequencies -- 416.8493 500.0251 531.6510 Red. masses -- 2.9333 3.1459 3.3392 Frc consts -- 0.3003 0.4634 0.5561 IR Inten -- 0.0437 4.0077 17.1497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.06 -0.08 0.17 -0.09 0.03 -0.10 2 7 -0.00 -0.00 0.00 0.20 0.04 -0.01 -0.07 0.11 -0.02 3 6 0.00 0.00 0.00 0.09 -0.02 0.07 -0.00 0.04 0.29 4 6 0.04 0.05 0.20 -0.05 -0.07 0.03 0.03 -0.02 0.03 5 6 -0.04 -0.04 -0.20 -0.07 -0.03 -0.01 0.03 -0.02 -0.13 6 6 -0.00 -0.00 -0.00 -0.13 0.06 0.06 0.10 0.03 0.15 7 6 0.04 0.04 0.20 -0.06 0.06 -0.04 -0.03 -0.06 -0.11 8 6 -0.04 -0.04 -0.20 -0.03 0.03 0.00 -0.01 -0.07 0.05 9 1 -0.09 -0.10 -0.44 -0.15 -0.02 -0.03 -0.04 -0.12 -0.18 10 1 0.09 0.09 0.42 -0.04 0.02 -0.10 -0.15 -0.07 -0.40 11 1 -0.00 -0.00 -0.00 -0.12 0.06 0.10 0.12 0.07 0.21 12 1 -0.09 -0.09 -0.41 -0.00 -0.02 -0.11 -0.04 -0.08 -0.42 13 1 0.10 0.10 0.45 -0.11 -0.04 -0.02 0.06 -0.14 -0.19 14 6 0.01 -0.00 0.00 0.05 0.05 -0.19 0.07 0.00 -0.04 15 1 0.00 0.02 0.00 -0.14 -0.03 -0.03 0.18 -0.08 -0.10 16 1 0.02 -0.00 0.02 0.05 0.06 -0.30 0.16 0.01 -0.17 17 1 0.00 -0.02 -0.00 0.03 0.03 -0.37 0.05 -0.11 0.18 18 1 -0.01 -0.00 0.00 0.21 0.05 -0.07 -0.10 0.12 -0.06 19 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 20 1 -0.01 0.00 -0.04 -0.09 -0.11 -0.09 0.03 0.04 0.04 21 1 -0.04 0.01 0.01 0.02 0.26 -0.05 -0.01 -0.15 -0.02 22 1 0.01 -0.00 0.00 -0.16 -0.12 -0.18 0.02 0.01 0.04 23 1 0.01 -0.01 -0.00 -0.21 0.02 0.07 -0.12 0.03 -0.11 24 1 0.01 0.01 -0.01 0.05 -0.19 0.40 -0.11 -0.01 -0.08 13 14 15 A A A Frequencies -- 614.1982 632.8107 703.3702 Red. masses -- 3.7593 4.7488 2.2953 Frc consts -- 0.8355 1.1204 0.6690 IR Inten -- 0.6232 0.0948 22.6201 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.07 -0.06 0.04 -0.08 -0.02 0.01 -0.03 2 7 -0.05 0.22 0.08 0.04 -0.18 -0.05 0.01 0.00 0.00 3 6 -0.13 -0.07 -0.03 0.07 -0.08 0.04 0.06 0.03 0.16 4 6 -0.12 -0.06 -0.01 -0.18 -0.10 0.10 -0.02 -0.05 -0.10 5 6 -0.04 0.19 0.02 -0.19 0.15 -0.03 0.03 0.01 0.15 6 6 0.11 0.03 -0.10 -0.06 0.11 0.04 -0.04 -0.02 -0.10 7 6 0.11 0.02 0.02 0.23 0.17 -0.12 0.04 0.05 0.14 8 6 0.04 -0.22 -0.01 0.18 -0.08 0.02 -0.01 -0.01 -0.11 9 1 0.05 -0.20 0.10 0.01 -0.14 -0.00 -0.12 -0.11 -0.53 10 1 -0.00 0.18 0.17 0.21 0.15 -0.23 0.02 -0.01 -0.06 11 1 0.08 -0.11 -0.05 -0.12 -0.20 0.10 -0.13 -0.11 -0.51 12 1 -0.00 0.22 0.16 -0.06 0.17 -0.18 0.02 -0.02 -0.04 13 1 0.07 -0.18 0.08 -0.18 -0.13 0.04 -0.12 -0.12 -0.49 14 6 0.02 0.01 -0.03 -0.03 -0.04 0.07 -0.00 -0.00 0.01 15 1 -0.02 -0.15 0.04 -0.00 0.10 0.01 0.01 -0.02 -0.00 16 1 0.18 0.03 -0.33 -0.15 -0.06 0.31 0.00 -0.00 0.00 17 1 -0.06 -0.19 0.07 0.02 0.11 -0.02 0.00 -0.00 0.03 18 1 -0.01 0.23 0.03 0.04 -0.19 -0.00 -0.01 0.00 0.01 19 6 -0.01 -0.07 -0.03 0.01 0.04 0.01 -0.00 -0.00 -0.00 20 1 -0.09 -0.14 -0.19 0.07 0.10 0.16 0.01 0.01 0.03 21 1 -0.04 0.24 -0.01 0.03 -0.24 -0.00 0.00 -0.07 -0.01 22 1 -0.09 -0.16 -0.17 0.08 0.13 0.14 0.00 0.02 0.02 23 1 0.12 -0.15 0.04 -0.08 0.12 -0.04 -0.05 0.03 -0.03 24 1 0.02 -0.04 -0.12 -0.03 0.04 0.06 -0.02 -0.01 0.01 16 17 18 A A A Frequencies -- 732.9123 773.0544 813.4387 Red. masses -- 3.1525 1.7316 1.5382 Frc consts -- 0.9977 0.6097 0.5997 IR Inten -- 4.1319 26.5765 19.5352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.12 0.00 0.01 -0.04 0.03 0.03 -0.10 2 7 0.02 0.17 0.11 0.05 -0.06 -0.00 0.09 0.05 0.05 3 6 0.11 -0.03 -0.00 0.00 0.04 0.16 -0.02 -0.01 -0.07 4 6 0.02 -0.14 -0.01 -0.03 0.03 -0.08 -0.00 0.03 0.01 5 6 0.03 -0.15 0.01 -0.02 0.05 -0.03 -0.01 0.03 0.00 6 6 -0.14 0.03 -0.01 0.03 -0.03 -0.08 0.02 0.00 0.02 7 6 0.04 0.10 -0.05 -0.03 -0.04 -0.00 -0.03 -0.02 0.03 8 6 0.04 0.07 -0.06 -0.04 -0.05 -0.06 -0.01 -0.02 0.03 9 1 -0.01 0.10 0.24 0.05 0.02 0.22 -0.02 -0.04 -0.05 10 1 0.22 0.06 0.25 0.02 0.10 0.48 -0.10 -0.04 -0.16 11 1 -0.07 0.13 0.27 0.13 0.08 0.42 -0.01 -0.03 -0.17 12 1 0.27 -0.03 0.26 0.02 0.14 0.47 -0.07 -0.01 -0.13 13 1 0.01 -0.03 0.25 0.05 0.08 0.19 0.01 0.02 0.00 14 6 -0.03 -0.02 0.09 0.02 0.00 -0.02 -0.02 -0.02 0.06 15 1 -0.11 -0.17 0.19 0.01 0.04 -0.02 -0.11 -0.07 0.14 16 1 0.08 0.00 -0.17 -0.04 -0.00 0.07 -0.03 -0.01 -0.01 17 1 -0.09 -0.15 0.10 0.05 0.07 -0.07 -0.02 -0.00 -0.04 18 1 0.06 0.17 0.10 -0.01 -0.06 -0.01 0.11 0.04 0.08 19 6 -0.03 -0.08 -0.05 -0.00 0.01 -0.01 0.01 -0.04 -0.05 20 1 0.03 0.01 0.01 -0.02 -0.06 0.06 -0.15 -0.38 0.02 21 1 -0.02 -0.23 -0.07 -0.03 -0.10 0.01 -0.14 -0.16 0.05 22 1 0.04 -0.09 -0.01 -0.00 0.14 0.10 -0.09 0.33 0.19 23 1 -0.00 -0.04 -0.11 -0.13 0.17 -0.01 -0.28 0.41 -0.03 24 1 -0.09 0.08 -0.19 -0.01 -0.12 0.16 -0.10 -0.37 0.19 19 20 21 A A A Frequencies -- 825.4252 836.6266 929.8607 Red. masses -- 1.8952 1.2592 1.3448 Frc consts -- 0.7608 0.5193 0.6851 IR Inten -- 9.1471 0.2501 0.6140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.05 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 2 7 0.15 -0.02 0.08 0.01 -0.00 0.01 -0.02 -0.02 0.02 3 6 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.04 4 6 -0.01 0.06 -0.02 0.02 0.02 0.08 -0.02 -0.03 -0.09 5 6 -0.03 0.07 -0.00 0.01 0.02 0.05 0.01 -0.00 0.02 6 6 0.04 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.08 7 6 -0.05 -0.05 0.03 -0.01 -0.01 -0.04 0.02 0.01 0.03 8 6 -0.03 -0.03 0.02 -0.02 -0.02 -0.09 -0.02 -0.01 -0.09 9 1 -0.02 -0.04 -0.04 0.12 0.13 0.58 0.12 0.13 0.53 10 1 -0.13 -0.03 -0.08 0.06 0.07 0.33 -0.03 -0.05 -0.24 11 1 0.02 -0.03 -0.10 -0.01 -0.01 -0.04 -0.10 -0.11 -0.48 12 1 -0.12 0.04 -0.04 -0.08 -0.08 -0.38 -0.02 -0.03 -0.13 13 1 0.00 0.07 0.01 -0.12 -0.12 -0.55 0.12 0.11 0.54 14 6 0.04 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.03 15 1 -0.17 -0.07 0.18 -0.01 -0.01 0.01 0.02 0.03 -0.04 16 1 -0.07 0.02 -0.05 -0.00 0.00 -0.00 0.00 0.01 0.00 17 1 0.04 0.08 -0.24 0.00 0.01 -0.01 0.02 0.01 -0.01 18 1 0.20 -0.02 0.08 0.00 0.00 -0.01 -0.06 -0.02 -0.00 19 6 -0.05 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.00 20 1 0.18 0.34 0.07 0.00 0.00 0.00 0.00 0.01 0.02 21 1 0.10 -0.28 -0.13 0.00 -0.02 -0.01 -0.01 -0.01 0.01 22 1 0.14 -0.30 -0.09 -0.00 0.00 0.00 0.01 0.03 0.02 23 1 0.18 -0.25 -0.07 -0.00 0.01 -0.00 0.02 0.01 0.03 24 1 0.08 0.42 -0.10 -0.00 0.00 0.01 -0.01 -0.01 -0.00 22 23 24 A A A Frequencies -- 971.6280 981.3647 1017.6888 Red. masses -- 2.6358 1.3541 5.8882 Frc consts -- 1.4661 0.7683 3.5930 IR Inten -- 6.4638 0.1108 9.7770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 0.05 -0.00 -0.01 -0.00 0.03 0.04 0.03 2 7 -0.11 -0.08 0.18 0.01 0.00 -0.01 0.01 0.03 -0.05 3 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.11 -0.02 -0.01 4 6 -0.01 -0.02 0.02 -0.01 -0.01 -0.07 -0.22 -0.28 0.11 5 6 0.01 -0.02 0.02 0.02 0.02 0.10 -0.03 0.12 -0.02 6 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.31 -0.07 -0.05 7 6 0.05 0.03 -0.03 -0.02 -0.02 -0.10 -0.08 -0.10 0.04 8 6 0.00 0.05 0.02 0.01 0.01 0.06 -0.10 0.35 -0.06 9 1 -0.04 0.01 -0.16 -0.07 -0.07 -0.29 -0.00 0.40 -0.07 10 1 0.10 0.03 0.08 0.11 0.12 0.57 -0.03 -0.13 0.04 11 1 0.03 -0.03 0.09 -0.01 -0.01 -0.05 0.32 -0.06 -0.07 12 1 -0.01 -0.05 -0.08 -0.12 -0.13 -0.57 0.03 0.13 -0.03 13 1 -0.02 -0.05 -0.06 0.09 0.09 0.38 -0.13 -0.37 0.13 14 6 0.10 0.08 -0.19 -0.01 -0.01 0.01 -0.03 -0.02 0.03 15 1 0.04 0.12 -0.15 -0.00 -0.00 0.01 0.04 0.01 -0.03 16 1 -0.01 0.08 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 0.03 17 1 0.12 0.13 -0.18 -0.01 -0.01 0.01 -0.05 -0.06 0.12 18 1 -0.09 -0.09 0.29 0.01 0.01 -0.02 0.02 0.02 -0.01 19 6 -0.01 -0.09 -0.09 0.00 0.01 0.01 -0.02 -0.04 -0.02 20 1 -0.03 -0.21 0.10 0.00 0.02 -0.01 0.02 0.02 0.03 21 1 -0.12 -0.42 -0.02 0.00 0.04 0.00 0.02 -0.12 -0.04 22 1 0.05 0.16 0.17 -0.00 -0.01 -0.01 0.03 -0.08 -0.01 23 1 0.23 0.27 0.37 -0.02 -0.02 -0.03 -0.05 0.03 -0.04 24 1 -0.05 0.05 -0.07 0.00 -0.01 0.00 0.06 0.07 0.08 25 26 27 A A A Frequencies -- 1021.3397 1025.2082 1053.7444 Red. masses -- 2.3990 1.3748 2.4276 Frc consts -- 1.4744 0.8514 1.5882 IR Inten -- 25.5676 3.0275 2.2779 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 0.13 0.03 0.04 0.03 -0.01 -0.02 0.01 2 7 -0.01 0.04 -0.12 -0.00 0.01 -0.03 -0.03 -0.01 0.03 3 6 0.01 0.01 0.02 0.00 0.00 -0.00 0.05 -0.02 -0.01 4 6 0.03 0.03 -0.01 0.00 0.00 -0.03 0.07 -0.04 -0.00 5 6 -0.01 -0.01 -0.03 0.02 0.02 0.08 -0.00 0.20 -0.05 6 6 -0.03 0.03 0.06 -0.03 -0.02 -0.10 -0.17 0.04 0.03 7 6 -0.02 -0.01 -0.03 0.01 0.01 0.07 -0.06 -0.18 0.05 8 6 0.02 -0.05 0.01 0.00 -0.02 -0.02 0.07 0.02 -0.02 9 1 0.02 -0.05 -0.00 0.04 0.02 0.15 0.36 0.10 -0.12 10 1 0.02 0.04 0.20 -0.09 -0.10 -0.43 0.21 -0.43 0.06 11 1 -0.10 -0.04 -0.29 0.11 0.15 0.62 -0.20 0.01 0.03 12 1 0.04 0.05 0.19 -0.09 -0.10 -0.47 0.31 0.31 -0.12 13 1 0.02 0.04 -0.03 0.05 0.05 0.18 0.33 -0.27 -0.03 14 6 -0.07 -0.03 0.04 -0.02 -0.01 0.01 -0.00 0.03 -0.01 15 1 0.16 0.07 -0.16 0.04 0.02 -0.04 0.01 -0.05 0.00 16 1 0.05 -0.05 0.10 0.01 -0.01 0.02 0.06 0.03 -0.10 17 1 -0.07 -0.07 0.24 -0.02 -0.02 0.07 -0.03 -0.04 0.05 18 1 0.07 0.02 0.00 0.01 0.01 -0.02 -0.01 -0.00 -0.06 19 6 -0.07 -0.15 -0.08 -0.02 -0.03 -0.02 0.00 0.02 -0.01 20 1 0.06 -0.00 0.11 0.02 0.01 0.03 -0.00 -0.01 0.04 21 1 0.02 -0.45 -0.14 0.00 -0.11 -0.03 -0.03 -0.05 0.01 22 1 0.12 -0.21 0.02 0.03 -0.05 0.01 0.02 0.09 0.05 23 1 -0.03 0.19 0.06 -0.01 0.05 0.01 0.06 0.00 0.07 24 1 0.21 0.28 0.30 0.06 0.07 0.08 -0.03 -0.03 -0.06 28 29 30 A A A Frequencies -- 1069.3659 1117.1259 1142.4039 Red. masses -- 1.3883 1.6031 1.9690 Frc consts -- 0.9354 1.1787 1.5141 IR Inten -- 2.9958 5.1552 7.2380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 0.01 -0.04 0.02 -0.06 0.03 0.03 2 7 0.00 0.01 0.01 -0.00 0.03 -0.01 -0.04 -0.04 0.01 3 6 0.02 0.00 0.01 -0.02 0.06 -0.01 0.22 -0.05 -0.02 4 6 0.00 -0.01 -0.00 -0.10 -0.04 0.03 -0.02 0.04 -0.01 5 6 0.00 0.02 -0.00 0.05 -0.07 0.00 -0.03 0.02 0.00 6 6 -0.02 0.01 0.00 0.00 0.08 -0.02 0.03 0.02 -0.01 7 6 -0.01 -0.02 0.01 -0.05 -0.05 0.02 -0.08 -0.03 0.02 8 6 0.01 -0.01 -0.00 0.09 -0.06 -0.00 0.04 -0.05 0.00 9 1 0.05 0.01 0.01 0.44 0.04 -0.11 -0.01 -0.08 0.04 10 1 0.01 -0.05 0.00 -0.18 0.06 0.03 -0.30 0.16 0.03 11 1 -0.01 0.03 0.00 0.08 0.50 -0.13 0.06 0.17 -0.05 12 1 0.05 0.04 -0.03 0.31 0.00 -0.06 -0.15 -0.01 0.03 13 1 -0.00 0.01 0.02 -0.32 0.15 0.03 -0.36 0.37 0.02 14 6 0.00 -0.05 -0.04 0.03 -0.04 -0.00 -0.03 0.06 -0.01 15 1 0.08 0.24 -0.17 -0.07 0.08 0.04 0.08 -0.11 -0.05 16 1 -0.14 -0.08 0.37 -0.16 -0.04 0.17 0.19 0.06 -0.20 17 1 0.11 0.18 -0.04 0.09 0.14 -0.18 -0.14 -0.23 0.26 18 1 0.07 -0.05 0.41 -0.20 0.03 0.03 0.17 -0.04 -0.07 19 6 0.04 -0.10 0.06 -0.02 0.03 -0.02 0.05 -0.02 -0.01 20 1 -0.09 -0.20 -0.26 0.03 0.07 0.08 -0.07 -0.21 -0.07 21 1 0.04 0.41 0.06 -0.00 -0.11 -0.03 -0.07 0.07 0.07 22 1 -0.17 -0.25 -0.23 0.06 0.06 0.06 -0.08 0.10 0.00 23 1 -0.09 0.02 -0.15 0.02 -0.02 0.03 0.13 -0.01 0.12 24 1 -0.09 0.03 -0.10 0.02 -0.02 0.02 -0.12 0.05 -0.24 31 32 33 A A A Frequencies -- 1164.3412 1177.6962 1205.2908 Red. masses -- 1.6979 1.7253 1.1023 Frc consts -- 1.3562 1.4099 0.9435 IR Inten -- 0.7810 7.8736 0.0419 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.06 -0.03 -0.04 0.08 -0.00 0.00 -0.00 2 7 0.01 0.04 0.11 -0.03 0.10 -0.06 0.00 -0.01 0.00 3 6 0.07 -0.02 -0.05 0.13 0.00 -0.02 0.00 -0.00 -0.00 4 6 0.01 0.01 0.00 0.05 -0.01 -0.01 0.00 -0.00 0.00 5 6 -0.02 0.02 0.00 -0.03 0.04 -0.00 -0.04 -0.01 0.01 6 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.06 -0.02 7 6 -0.02 -0.01 0.01 -0.01 -0.02 0.00 0.03 -0.03 0.00 8 6 0.00 -0.02 0.01 -0.04 -0.03 0.01 -0.01 -0.01 0.00 9 1 -0.12 -0.06 0.02 -0.39 -0.14 0.13 -0.20 -0.06 0.06 10 1 -0.07 0.03 0.00 -0.03 -0.01 0.01 0.39 -0.35 -0.00 11 1 -0.00 -0.03 0.00 -0.03 -0.16 0.04 0.12 0.64 -0.17 12 1 -0.07 0.01 0.01 -0.12 0.02 0.02 -0.42 -0.13 0.12 13 1 -0.05 0.06 -0.03 0.06 -0.01 -0.00 0.10 -0.09 -0.00 14 6 -0.07 -0.01 -0.09 0.04 -0.09 0.01 -0.00 0.00 -0.00 15 1 0.27 0.20 -0.39 -0.14 0.15 0.08 0.01 -0.00 -0.01 16 1 0.10 -0.06 0.28 -0.30 -0.09 0.29 0.02 0.00 -0.01 17 1 -0.01 0.00 0.36 0.16 0.25 -0.28 -0.01 -0.01 0.02 18 1 -0.09 0.03 0.23 -0.25 0.09 0.09 0.00 -0.01 0.00 19 6 -0.07 0.06 0.01 0.01 0.03 -0.06 0.00 -0.00 0.00 20 1 0.10 0.34 0.12 -0.01 -0.08 0.11 -0.00 -0.00 -0.01 21 1 0.10 -0.12 -0.11 -0.09 -0.15 0.01 0.00 0.01 0.00 22 1 0.12 -0.08 0.03 0.05 0.22 0.13 -0.00 -0.00 -0.00 23 1 -0.18 -0.05 -0.19 0.10 -0.14 0.10 0.00 0.00 0.00 24 1 0.07 -0.21 0.19 -0.09 -0.00 -0.24 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.4222 1232.6414 1325.9574 Red. masses -- 1.1556 1.7481 1.4471 Frc consts -- 1.0124 1.5649 1.4990 IR Inten -- 0.3231 0.8059 20.1855 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.10 -0.04 0.07 0.04 -0.01 0.03 2 7 -0.02 -0.01 0.00 0.11 0.02 -0.01 -0.04 0.03 -0.03 3 6 0.01 -0.00 -0.00 -0.09 0.00 0.02 -0.03 -0.12 0.05 4 6 -0.04 0.03 0.00 -0.03 0.02 0.00 -0.01 0.04 -0.01 5 6 0.05 0.02 -0.01 0.04 -0.01 -0.00 0.05 0.02 -0.02 6 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 0.01 7 6 0.03 -0.04 0.00 0.02 0.01 -0.01 -0.03 0.05 -0.01 8 6 -0.05 -0.01 0.01 -0.02 0.02 -0.00 0.02 0.03 -0.01 9 1 -0.44 -0.13 0.12 -0.01 0.03 -0.00 0.26 0.11 -0.06 10 1 0.33 -0.30 -0.00 0.18 -0.13 -0.01 0.19 -0.14 -0.01 11 1 -0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 12 1 0.48 0.15 -0.13 0.20 0.03 -0.05 -0.19 -0.05 0.05 13 1 -0.38 0.33 0.01 -0.07 0.05 0.00 -0.16 0.18 0.00 14 6 0.02 0.01 0.01 -0.09 -0.03 -0.03 0.02 -0.02 0.01 15 1 -0.04 -0.05 0.07 0.23 0.12 -0.30 -0.04 0.03 0.04 16 1 -0.01 0.03 -0.07 0.14 -0.07 0.20 -0.07 -0.02 0.02 17 1 -0.02 -0.05 -0.04 -0.04 -0.01 0.29 0.03 0.03 -0.10 18 1 -0.04 -0.01 -0.02 0.27 0.01 0.03 0.57 -0.02 0.19 19 6 -0.01 -0.01 0.02 0.08 0.02 -0.07 -0.05 0.02 -0.01 20 1 0.01 0.05 -0.01 -0.05 -0.27 0.05 0.03 0.13 0.10 21 1 0.03 0.01 -0.02 -0.16 -0.06 0.09 0.03 -0.09 -0.06 22 1 0.00 -0.07 -0.03 -0.03 0.37 0.13 0.10 -0.06 0.04 23 1 -0.03 0.06 -0.01 0.14 -0.32 0.02 -0.02 -0.02 -0.02 24 1 0.02 -0.03 0.05 -0.01 0.22 -0.10 -0.22 -0.35 -0.33 37 38 39 A A A Frequencies -- 1355.4610 1369.5883 1376.0240 Red. masses -- 1.1976 2.1249 1.5111 Frc consts -- 1.2964 2.3484 1.6857 IR Inten -- 0.8181 3.9720 16.2924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.03 0.02 0.05 2 7 0.07 0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.04 -0.04 3 6 -0.01 0.05 -0.01 0.00 -0.03 0.01 0.00 0.11 -0.01 4 6 -0.00 -0.01 0.00 -0.14 0.10 0.01 0.02 -0.02 0.00 5 6 -0.02 -0.02 0.01 0.09 0.01 -0.02 -0.08 -0.04 0.02 6 6 0.01 0.01 -0.00 -0.03 -0.15 0.04 0.01 0.04 -0.01 7 6 0.02 -0.02 0.00 -0.07 0.05 0.00 0.07 -0.06 -0.00 8 6 -0.01 -0.01 0.00 0.16 0.03 -0.04 -0.05 -0.02 0.01 9 1 -0.09 -0.03 0.02 -0.51 -0.18 0.15 -0.09 -0.03 0.05 10 1 -0.05 0.04 0.00 -0.16 0.12 0.00 -0.16 0.15 0.00 11 1 0.01 0.02 -0.01 0.06 0.35 -0.09 0.02 0.07 -0.02 12 1 0.12 0.03 -0.03 0.19 0.04 -0.05 0.26 0.06 -0.07 13 1 0.08 -0.08 0.01 0.41 -0.38 -0.00 0.12 -0.11 0.01 14 6 -0.04 -0.02 -0.00 -0.00 0.01 0.01 -0.01 0.05 0.03 15 1 0.08 0.03 -0.11 0.02 -0.02 0.00 0.07 -0.11 0.01 16 1 0.09 -0.04 0.08 0.05 0.02 -0.07 0.11 0.07 -0.19 17 1 -0.00 0.05 0.08 -0.00 0.02 -0.04 -0.07 -0.07 -0.07 18 1 0.01 0.03 -0.19 -0.03 -0.04 0.13 0.21 -0.14 0.54 19 6 -0.04 -0.01 0.04 -0.00 0.00 -0.01 -0.02 0.02 -0.03 20 1 0.02 0.15 -0.03 0.00 0.00 0.02 -0.00 -0.01 0.10 21 1 0.07 0.02 -0.03 -0.00 -0.00 -0.00 -0.02 -0.07 -0.03 22 1 0.01 -0.17 -0.05 0.02 0.00 0.01 0.10 -0.00 0.04 23 1 0.32 0.38 0.51 -0.04 -0.03 -0.05 -0.15 -0.25 -0.27 24 1 -0.25 -0.29 -0.37 -0.03 -0.04 -0.06 -0.18 -0.24 -0.27 40 41 42 A A A Frequencies -- 1437.8302 1444.2904 1466.4013 Red. masses -- 1.2160 1.3157 1.2892 Frc consts -- 1.4811 1.6170 1.6334 IR Inten -- 8.4274 14.0294 18.9340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.04 0.01 0.01 -0.01 -0.03 -0.08 -0.04 2 7 -0.03 0.02 -0.04 -0.06 0.01 0.05 -0.02 0.03 -0.06 3 6 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 4 6 0.01 0.00 -0.00 0.02 0.02 -0.01 0.01 0.00 -0.00 5 6 -0.02 -0.00 0.01 -0.07 -0.01 0.02 -0.01 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.00 7 6 0.02 -0.01 -0.00 0.06 -0.04 -0.00 0.01 -0.00 -0.00 8 6 -0.01 0.01 -0.00 -0.02 0.03 -0.00 0.00 0.01 -0.00 9 1 -0.03 0.00 0.01 -0.08 0.02 0.01 -0.01 0.00 0.01 10 1 -0.06 0.06 -0.00 -0.17 0.17 -0.00 -0.03 0.03 -0.00 11 1 0.01 0.07 -0.02 0.05 0.25 -0.07 0.00 0.03 -0.01 12 1 0.07 0.03 -0.02 0.25 0.09 -0.07 0.01 0.01 -0.01 13 1 0.03 -0.01 -0.01 0.09 -0.03 -0.01 0.01 -0.00 0.00 14 6 0.02 0.01 -0.02 0.02 -0.06 -0.03 0.02 0.03 -0.01 15 1 -0.11 -0.11 0.12 -0.16 0.17 0.05 -0.10 -0.07 0.11 16 1 -0.05 -0.00 0.13 -0.12 -0.06 0.10 -0.09 0.02 0.08 17 1 -0.01 -0.07 0.09 0.11 0.10 0.10 -0.05 -0.13 0.11 18 1 0.29 -0.03 0.24 0.56 0.09 -0.50 0.17 -0.06 0.47 19 6 -0.01 -0.09 -0.03 0.01 0.02 0.01 0.02 0.08 0.05 20 1 0.24 0.33 0.15 -0.06 -0.08 -0.05 -0.19 -0.18 -0.26 21 1 -0.04 0.48 0.01 0.01 -0.12 -0.00 0.08 -0.41 -0.01 22 1 0.00 0.30 0.28 -0.01 -0.06 -0.08 -0.09 -0.16 -0.23 23 1 0.10 0.15 0.20 -0.05 -0.05 -0.10 0.20 0.14 0.29 24 1 0.14 0.14 0.19 0.04 0.01 0.09 0.16 0.12 0.25 43 44 45 A A A Frequencies -- 1474.2534 1510.0108 1519.3000 Red. masses -- 1.1857 1.0791 1.2791 Frc consts -- 1.5184 1.4496 1.7396 IR Inten -- 5.9149 7.9123 16.2919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.01 0.05 -0.01 0.00 -0.03 0.01 2 7 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 0.00 3 6 -0.01 0.01 -0.00 0.01 0.02 -0.01 0.04 0.05 -0.02 4 6 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.05 0.02 0.01 5 6 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.04 0.01 6 6 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.03 0.06 -0.02 7 6 -0.01 0.01 -0.00 -0.02 0.00 0.00 -0.05 0.02 0.01 8 6 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.04 0.01 9 1 0.02 -0.00 -0.01 -0.02 -0.02 0.01 0.03 -0.04 0.01 10 1 0.03 -0.03 -0.00 0.03 -0.05 0.00 0.14 -0.16 0.01 11 1 -0.01 -0.03 0.01 -0.02 -0.09 0.02 -0.02 -0.24 0.06 12 1 -0.01 -0.01 0.01 -0.04 -0.03 0.01 0.02 -0.05 0.01 13 1 0.04 -0.04 0.00 0.01 -0.03 0.00 0.13 -0.14 0.01 14 6 0.04 0.04 -0.09 0.01 -0.03 -0.00 -0.02 -0.02 -0.02 15 1 -0.37 -0.29 0.31 -0.26 0.37 0.09 -0.23 0.01 0.14 16 1 -0.14 -0.01 0.47 0.02 0.02 -0.33 0.40 -0.04 -0.07 17 1 -0.04 -0.25 0.46 0.12 0.15 0.32 0.20 0.41 0.18 18 1 -0.16 0.01 -0.09 -0.02 -0.03 0.09 0.17 -0.02 0.02 19 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.00 0.01 20 1 -0.04 -0.08 0.03 0.11 0.18 0.02 -0.10 -0.08 -0.19 21 1 0.06 0.02 -0.05 -0.18 -0.07 0.11 0.26 0.01 -0.16 22 1 0.11 -0.05 0.04 -0.21 0.06 -0.11 0.13 0.06 0.15 23 1 0.02 -0.15 -0.12 0.33 -0.25 -0.00 -0.20 0.13 -0.01 24 1 -0.12 -0.16 -0.08 -0.10 -0.31 0.28 0.08 0.20 -0.14 46 47 48 A A A Frequencies -- 1521.4060 1529.2384 1531.2301 Red. masses -- 1.1004 1.3801 1.0691 Frc consts -- 1.5007 1.9016 1.4769 IR Inten -- 7.2235 40.8357 1.9087 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.00 -0.00 0.02 -0.01 -0.03 0.01 -0.03 2 7 0.01 -0.01 0.01 -0.04 0.00 0.02 -0.00 -0.00 0.00 3 6 0.01 0.03 -0.01 0.03 0.08 -0.02 -0.00 0.01 -0.00 4 6 -0.02 0.01 0.00 -0.06 0.01 0.01 -0.01 -0.01 0.00 5 6 0.01 -0.02 0.00 0.04 -0.04 0.00 0.01 -0.00 -0.00 6 6 0.01 0.03 -0.01 0.02 0.09 -0.02 -0.00 0.02 -0.00 7 6 -0.02 0.01 0.00 -0.06 -0.01 0.01 -0.01 -0.01 0.00 8 6 -0.00 -0.02 0.00 0.03 -0.03 -0.00 0.02 0.00 -0.00 9 1 0.01 -0.02 0.00 -0.10 -0.08 0.04 -0.05 -0.02 0.01 10 1 0.07 -0.07 0.00 0.09 -0.15 0.01 -0.01 -0.01 0.00 11 1 -0.01 -0.10 0.02 -0.05 -0.31 0.08 -0.02 -0.06 0.02 12 1 0.01 -0.02 0.00 -0.07 -0.09 0.03 -0.04 -0.02 0.01 13 1 0.07 -0.08 -0.01 0.14 -0.17 0.01 -0.01 -0.01 -0.01 14 6 0.02 -0.00 -0.01 0.00 0.02 0.01 0.01 -0.01 0.01 15 1 -0.09 0.17 0.02 0.26 -0.26 -0.12 0.03 0.20 -0.06 16 1 -0.19 0.02 -0.07 -0.13 -0.02 0.28 -0.16 0.03 -0.17 17 1 -0.02 -0.13 0.17 -0.13 -0.19 -0.33 -0.03 -0.08 0.01 18 1 0.07 -0.01 0.02 0.37 0.03 -0.19 0.06 -0.00 0.00 19 6 0.02 0.02 -0.02 0.01 -0.00 0.00 -0.03 0.03 -0.02 20 1 0.09 -0.04 0.44 0.04 0.07 -0.03 -0.17 -0.40 0.27 21 1 -0.41 0.04 0.27 -0.08 -0.07 0.05 0.17 0.30 -0.13 22 1 -0.03 -0.26 -0.27 -0.13 0.02 -0.08 0.53 -0.24 0.18 23 1 -0.26 0.26 0.03 0.17 -0.15 -0.02 0.21 -0.07 0.08 24 1 0.08 0.21 -0.24 -0.02 -0.15 0.22 -0.00 -0.06 0.21 49 50 51 A A A Frequencies -- 1536.8316 1543.1419 1647.0884 Red. masses -- 1.0663 1.9880 5.3466 Frc consts -- 1.4839 2.7892 8.5459 IR Inten -- 13.1476 15.2158 1.1298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.00 0.01 2 7 -0.02 0.01 -0.01 -0.00 0.02 -0.00 -0.00 -0.01 0.00 3 6 -0.01 -0.02 0.01 0.10 -0.06 -0.01 -0.16 0.03 0.03 4 6 0.02 -0.01 -0.00 -0.03 0.10 -0.02 0.25 -0.13 -0.02 5 6 -0.00 0.01 -0.00 -0.12 -0.05 0.04 -0.29 -0.02 0.06 6 6 -0.01 -0.01 0.00 0.07 -0.07 0.00 0.15 -0.02 -0.03 7 6 0.01 -0.01 -0.00 -0.04 0.12 -0.02 -0.26 0.13 0.03 8 6 0.00 0.01 -0.00 -0.11 -0.06 0.04 0.30 0.02 -0.07 9 1 -0.01 0.01 0.00 0.46 0.10 -0.12 -0.34 -0.18 0.11 10 1 -0.04 0.04 -0.00 0.33 -0.19 -0.02 0.21 -0.31 0.03 11 1 0.00 0.05 -0.01 0.13 0.13 -0.05 0.16 -0.07 -0.02 12 1 -0.02 0.01 0.00 0.45 0.12 -0.12 0.31 0.17 -0.11 13 1 -0.07 0.07 0.01 0.30 -0.17 -0.03 -0.22 0.28 -0.02 14 6 -0.04 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.01 15 1 -0.02 -0.37 0.09 0.10 -0.04 -0.05 -0.03 -0.01 0.02 16 1 0.51 -0.07 0.21 -0.04 0.01 0.01 0.00 -0.00 0.02 17 1 0.13 0.37 -0.12 -0.04 -0.05 -0.11 0.01 0.00 0.03 18 1 -0.01 0.00 0.02 -0.19 0.01 0.04 0.06 0.00 -0.00 19 6 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.02 -0.12 0.34 0.00 -0.03 0.06 -0.00 0.00 -0.00 21 1 -0.24 0.06 0.15 -0.03 0.04 0.02 0.00 -0.01 -0.00 22 1 0.07 -0.23 -0.17 0.03 -0.04 -0.01 -0.00 0.00 0.00 23 1 0.14 -0.06 0.02 0.16 -0.09 0.03 -0.04 0.00 -0.02 24 1 0.01 -0.08 0.18 -0.02 -0.09 0.15 0.00 0.01 -0.03 52 53 54 A A A Frequencies -- 1666.7129 3078.9261 3097.8116 Red. masses -- 5.5729 1.0366 1.0606 Frc consts -- 9.1213 5.7897 5.9969 IR Inten -- 5.3516 1.9034 6.2377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.06 -0.02 2 7 -0.03 -0.04 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.05 0.35 -0.09 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.05 -0.22 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.11 0.16 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.06 -0.31 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.05 0.20 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.10 -0.17 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.21 -0.09 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.24 -0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.07 0.36 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.25 0.07 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.28 0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 0.02 -0.01 0.01 0.01 0.02 0.04 0.01 0.05 16 1 0.01 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.05 -0.01 17 1 -0.00 0.00 0.03 -0.02 0.01 0.00 -0.08 0.04 0.01 18 1 0.41 -0.03 -0.06 -0.00 0.00 -0.00 -0.00 0.01 -0.01 19 6 -0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 -0.00 0.01 20 1 -0.01 -0.01 -0.01 -0.46 0.23 0.11 -0.02 0.01 0.01 21 1 0.01 -0.00 -0.01 0.31 -0.02 0.48 -0.07 0.01 -0.10 22 1 0.01 0.00 0.01 0.31 0.33 -0.42 -0.01 -0.01 0.01 23 1 -0.01 -0.01 -0.01 -0.02 -0.03 0.04 -0.28 -0.29 0.40 24 1 0.01 0.00 0.01 0.04 -0.02 -0.01 0.70 -0.35 -0.18 55 56 57 A A A Frequencies -- 3110.8408 3143.9830 3152.8248 Red. masses -- 1.0332 1.1040 1.1041 Frc consts -- 5.8910 6.4295 6.4665 IR Inten -- 1.1595 2.1595 0.7102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.03 -0.00 0.02 0.05 0.01 -0.04 2 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 14 6 -0.03 -0.00 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.34 -0.12 -0.45 0.01 0.00 0.01 0.01 0.00 0.01 16 1 0.03 0.44 0.06 0.00 0.02 0.00 -0.00 -0.01 -0.00 17 1 0.61 -0.28 -0.07 -0.03 0.02 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.03 -0.08 -0.06 0.02 -0.02 20 1 -0.04 0.02 0.01 -0.05 0.03 -0.01 0.48 -0.24 -0.12 21 1 0.01 0.00 0.02 0.36 -0.01 0.53 0.26 -0.00 0.41 22 1 -0.00 -0.00 0.00 -0.32 -0.34 0.42 -0.01 -0.00 -0.00 23 1 -0.04 -0.04 0.06 0.15 0.16 -0.22 -0.28 -0.32 0.42 24 1 0.08 -0.04 -0.02 0.26 -0.13 -0.06 -0.28 0.14 0.07 58 59 60 A A A Frequencies -- 3168.8715 3178.1256 3200.3605 Red. masses -- 1.1066 1.0910 1.1089 Frc consts -- 6.5471 6.4925 6.6920 IR Inten -- 11.0359 3.5392 0.8339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 7 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 0.01 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.03 -0.08 0.01 0.00 0.00 -0.00 9 1 0.00 -0.01 0.00 -0.31 0.92 -0.14 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.09 -0.10 0.04 0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 13 1 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.02 0.03 -0.01 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.03 -0.04 15 1 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 0.40 0.16 0.54 16 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 -0.17 -0.03 17 1 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.63 -0.29 -0.07 18 1 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 19 6 -0.07 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.56 -0.29 -0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.04 -0.00 0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.22 0.25 -0.31 0.00 0.00 -0.00 -0.01 -0.00 0.01 23 1 0.22 0.25 -0.33 0.01 0.01 -0.01 0.01 0.01 -0.01 24 1 0.32 -0.17 -0.08 0.01 -0.00 -0.00 0.02 -0.01 -0.00 61 62 63 A A A Frequencies -- 3214.6326 3221.4513 3226.3485 Red. masses -- 1.0884 1.0942 1.0997 Frc consts -- 6.6267 6.6903 6.7442 IR Inten -- 0.1626 1.8089 0.2934 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 7 -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 0.02 0.02 -0.01 -0.03 -0.03 0.01 0.01 0.01 -0.00 5 6 0.02 -0.05 0.01 -0.00 0.02 -0.00 -0.02 0.04 -0.01 6 6 -0.05 0.01 0.01 -0.04 0.01 0.01 -0.00 -0.00 0.00 7 6 0.02 0.02 -0.01 0.03 0.03 -0.01 0.03 0.03 -0.01 8 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 9 1 0.02 -0.06 0.01 0.02 -0.07 0.01 0.02 -0.06 0.01 10 1 -0.20 -0.22 0.09 -0.32 -0.36 0.14 -0.33 -0.37 0.15 11 1 0.55 -0.13 -0.08 0.43 -0.10 -0.07 -0.00 0.00 -0.00 12 1 -0.21 0.59 -0.09 0.07 -0.22 0.04 0.17 -0.48 0.07 13 1 -0.23 -0.27 0.11 0.33 0.39 -0.16 -0.11 -0.12 0.05 14 6 -0.00 -0.01 -0.01 0.01 0.04 0.02 -0.01 -0.06 -0.02 15 1 0.05 0.02 0.07 -0.12 -0.04 -0.16 0.16 0.05 0.21 16 1 0.01 0.12 0.01 -0.03 -0.38 -0.05 0.04 0.57 0.07 17 1 -0.02 0.01 0.00 0.08 -0.03 -0.01 -0.12 0.05 0.01 18 1 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 19 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 0.01 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 21 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 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 64 65 66 A A A Frequencies -- 3232.1513 3236.5604 3431.8098 Red. masses -- 1.0975 1.0979 1.0768 Frc consts -- 6.7550 6.7764 7.4718 IR Inten -- 1.6776 0.3635 35.5285 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 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.01 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.02 -0.03 0.01 -0.03 -0.04 0.02 -0.00 0.00 -0.00 5 6 0.00 0.01 -0.00 0.02 -0.04 0.01 -0.00 -0.00 0.00 6 6 -0.05 0.01 0.01 0.04 -0.01 -0.01 0.00 0.00 -0.00 7 6 -0.03 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.00 0.00 8 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.02 0.06 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 10 1 0.33 0.38 -0.15 -0.18 -0.21 0.08 -0.00 -0.00 0.00 11 1 0.50 -0.12 -0.08 -0.42 0.10 0.07 0.00 -0.00 -0.00 12 1 0.02 -0.06 0.01 -0.17 0.48 -0.08 -0.00 0.00 -0.00 13 1 0.28 0.32 -0.13 0.37 0.42 -0.18 -0.00 -0.00 0.00 14 6 -0.00 -0.04 -0.02 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 15 1 0.11 0.04 0.15 0.07 0.02 0.09 0.00 0.00 0.01 16 1 0.03 0.44 0.05 0.02 0.29 0.04 0.00 0.03 -0.00 17 1 -0.09 0.04 0.01 -0.06 0.02 0.00 -0.01 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.98 0.16 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -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 -0.01 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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 136.11262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 751.566979 2083.344434 2164.176783 X 0.999983 0.005658 -0.001036 Y -0.005665 0.999957 -0.007305 Z 0.000995 0.007311 0.999973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11524 0.04157 0.04002 Rotational constants (GHZ): 2.40130 0.86627 0.83392 Zero-point vibrational energy 572015.9 (Joules/Mol) 136.71507 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.37 125.54 181.44 331.59 346.66 (Kelvin) 380.52 413.03 458.75 541.17 599.75 719.42 764.93 883.69 910.47 1011.99 1054.50 1112.25 1170.36 1187.60 1203.72 1337.86 1397.96 1411.96 1464.23 1469.48 1475.05 1516.10 1538.58 1607.29 1643.66 1675.23 1694.44 1734.14 1754.48 1773.50 1907.76 1950.21 1970.53 1979.79 2068.72 2078.01 2109.82 2121.12 2172.57 2185.93 2188.96 2200.23 2203.10 2211.16 2220.24 2369.79 2398.03 4429.89 4457.06 4475.81 4523.49 4536.21 4559.30 4572.61 4604.60 4625.14 4634.95 4642.00 4650.34 4656.69 4937.61 Zero-point correction= 0.217869 (Hartree/Particle) Thermal correction to Energy= 0.227682 Thermal correction to Enthalpy= 0.228627 Thermal correction to Gibbs Free Energy= 0.182612 Sum of electronic and zero-point Energies= -405.688043 Sum of electronic and thermal Energies= -405.678230 Sum of electronic and thermal Enthalpies= -405.677286 Sum of electronic and thermal Free Energies= -405.723301 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.873 37.843 96.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.606 Vibrational 141.095 31.881 26.603 Vibration 1 0.595 1.980 5.100 Vibration 2 0.601 1.958 3.721 Vibration 3 0.611 1.927 3.005 Vibration 4 0.652 1.794 1.875 Vibration 5 0.658 1.778 1.796 Vibration 6 0.671 1.738 1.632 Vibration 7 0.684 1.698 1.491 Vibration 8 0.705 1.638 1.316 Vibration 9 0.747 1.521 1.055 Vibration 10 0.780 1.434 0.903 Vibration 11 0.855 1.250 0.658 Vibration 12 0.887 1.180 0.584 Vibration 13 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.101044D-83 -83.995489 -193.406760 Total V=0 0.164953D+17 16.217360 37.341851 Vib (Bot) 0.245671D-97 -97.609647 -224.754517 Vib (Bot) 1 0.477200D+01 0.678700 1.562765 Vib (Bot) 2 0.235740D+01 0.372433 0.857560 Vib (Bot) 3 0.161813D+01 0.209013 0.481270 Vib (Bot) 4 0.854438D+00 -0.068319 -0.157311 Vib (Bot) 5 0.813472D+00 -0.089657 -0.206444 Vib (Bot) 6 0.732783D+00 -0.135024 -0.310905 Vib (Bot) 7 0.667215D+00 -0.175734 -0.404643 Vib (Bot) 8 0.589972D+00 -0.229169 -0.527680 Vib (Bot) 9 0.481998D+00 -0.316955 -0.729816 Vib (Bot) 10 0.422241D+00 -0.374439 -0.862178 Vib (Bot) 11 0.328682D+00 -0.483224 -1.112665 Vib (Bot) 12 0.300352D+00 -0.522369 -1.202799 Vib (Bot) 13 0.239556D+00 -0.620592 -1.428967 Vib (V=0) 0.401053D+03 2.603202 5.994094 Vib (V=0) 1 0.529812D+01 0.724122 1.667352 Vib (V=0) 2 0.290984D+01 0.463869 1.068099 Vib (V=0) 3 0.219362D+01 0.341161 0.785552 Vib (V=0) 4 0.148998D+01 0.173181 0.398764 Vib (V=0) 5 0.145485D+01 0.162818 0.374902 Vib (V=0) 6 0.138711D+01 0.142112 0.327225 Vib (V=0) 7 0.133377D+01 0.125082 0.288011 Vib (V=0) 8 0.127335D+01 0.104947 0.241650 Vib (V=0) 9 0.119449D+01 0.077184 0.177723 Vib (V=0) 10 0.115444D+01 0.062370 0.143613 Vib (V=0) 11 0.109836D+01 0.040744 0.093816 Vib (V=0) 12 0.108328D+01 0.034739 0.079990 Vib (V=0) 13 0.105443D+01 0.023016 0.052996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624168D+08 7.795301 17.949345 Rotational 0.658956D+06 5.818856 13.398412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001772 -0.000003218 0.000005728 2 7 -0.000010629 -0.000004106 -0.000002292 3 6 0.000001175 -0.000015474 -0.000003147 4 6 0.000010145 0.000004654 0.000008375 5 6 -0.000012430 0.000007246 -0.000004459 6 6 0.000001744 -0.000013377 -0.000004601 7 6 0.000009429 0.000007859 0.000009051 8 6 -0.000011341 0.000009112 -0.000001069 9 1 0.000002682 -0.000000151 0.000001409 10 1 -0.000001026 0.000000704 -0.000000452 11 1 -0.000000888 0.000001336 0.000000133 12 1 0.000000198 -0.000000563 -0.000000757 13 1 -0.000000920 -0.000000383 -0.000000386 14 6 0.000011232 -0.000006300 -0.000003651 15 1 -0.000001592 0.000000941 -0.000000118 16 1 -0.000000566 -0.000001406 0.000002733 17 1 -0.000002010 0.000001015 0.000001874 18 1 0.000005591 0.000014623 0.000000087 19 6 -0.000000392 0.000000806 -0.000004854 20 1 0.000000186 0.000001238 -0.000003651 21 1 0.000000537 -0.000000661 0.000001903 22 1 0.000000430 -0.000001366 -0.000002313 23 1 -0.000003249 -0.000001333 0.000000776 24 1 -0.000000078 -0.000001197 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015474 RMS 0.000005309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015685 RMS 0.000003487 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 --- 0.00165 0.00217 0.00346 0.00423 0.01584 Eigenvalues --- 0.01666 0.01778 0.02036 0.02298 0.02591 Eigenvalues --- 0.02787 0.02861 0.02915 0.03847 0.04098 Eigenvalues --- 0.04169 0.04728 0.04812 0.04850 0.04976 Eigenvalues --- 0.05009 0.05461 0.07506 0.11249 0.11518 Eigenvalues --- 0.11772 0.12029 0.12582 0.12869 0.12966 Eigenvalues --- 0.13169 0.14291 0.16249 0.16536 0.16935 Eigenvalues --- 0.17630 0.18628 0.19078 0.19508 0.19776 Eigenvalues --- 0.23305 0.24285 0.27552 0.29348 0.30371 Eigenvalues --- 0.31175 0.32899 0.34283 0.34459 0.34694 Eigenvalues --- 0.35139 0.35291 0.35415 0.35660 0.35692 Eigenvalues --- 0.36461 0.36542 0.36594 0.36757 0.37259 Eigenvalues --- 0.42064 0.42201 0.43005 0.47340 0.47987 Eigenvalues --- 0.51700 Angle between quadratic step and forces= 70.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012291 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91430 0.00000 0.00000 -0.00002 -0.00002 2.91428 R2 2.86940 0.00000 0.00000 0.00001 0.00001 2.86940 R3 2.06425 -0.00000 0.00000 -0.00000 -0.00000 2.06425 R4 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R5 2.82290 -0.00000 0.00000 0.00001 0.00001 2.82291 R6 2.84981 -0.00001 0.00000 -0.00004 -0.00004 2.84977 R7 1.93706 -0.00002 0.00000 -0.00004 -0.00004 1.93703 R8 2.63266 0.00001 0.00000 0.00003 0.00003 2.63268 R9 2.63417 -0.00001 0.00000 -0.00003 -0.00003 2.63413 R10 2.63938 -0.00001 0.00000 -0.00003 -0.00003 2.63935 R11 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R12 2.63759 0.00001 0.00000 0.00003 0.00003 2.63762 R13 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05077 R14 2.63828 -0.00001 0.00000 -0.00003 -0.00003 2.63824 R15 2.05091 -0.00000 0.00000 -0.00000 -0.00000 2.05090 R16 2.63596 0.00001 0.00000 0.00003 0.00003 2.63599 R17 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R18 2.05685 -0.00000 0.00000 -0.00000 -0.00000 2.05685 R19 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 R20 2.05489 -0.00000 0.00000 -0.00000 -0.00000 2.05489 R21 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 R22 2.06494 -0.00000 0.00000 0.00000 0.00000 2.06494 R23 2.06849 -0.00000 0.00000 -0.00001 -0.00001 2.06848 R24 2.06685 -0.00000 0.00000 -0.00000 -0.00000 2.06685 A1 1.99965 0.00002 0.00000 0.00005 0.00005 1.99970 A2 1.82904 -0.00001 0.00000 -0.00001 -0.00001 1.82904 A3 1.83605 -0.00001 0.00000 -0.00001 -0.00001 1.83604 A4 1.94306 -0.00000 0.00000 0.00001 0.00001 1.94307 A5 1.95000 -0.00000 0.00000 -0.00002 -0.00002 1.94998 A6 1.89807 0.00000 0.00000 -0.00002 -0.00002 1.89805 A7 1.98120 0.00001 0.00000 0.00004 0.00004 1.98123 A8 1.97131 0.00001 0.00000 0.00004 0.00004 1.97135 A9 1.82263 -0.00001 0.00000 -0.00004 -0.00004 1.82259 A10 1.99635 -0.00001 0.00000 -0.00003 -0.00003 1.99631 A11 1.83112 0.00000 0.00000 -0.00002 -0.00002 1.83110 A12 1.83962 0.00000 0.00000 -0.00000 -0.00000 1.83962 A13 2.11465 -0.00000 0.00000 -0.00001 -0.00001 2.11463 A14 2.04175 0.00000 0.00000 0.00002 0.00002 2.04177 A15 2.12672 -0.00000 0.00000 -0.00001 -0.00001 2.12672 A16 2.06751 0.00000 0.00000 0.00000 0.00000 2.06752 A17 2.12746 -0.00000 0.00000 -0.00001 -0.00001 2.12745 A18 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A19 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A20 2.08107 0.00000 0.00000 0.00001 0.00001 2.08108 A21 2.09868 -0.00000 0.00000 -0.00001 -0.00001 2.09867 A22 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A23 2.09307 -0.00000 0.00000 -0.00001 -0.00001 2.09306 A24 2.09331 0.00000 0.00000 0.00001 0.00001 2.09332 A25 2.09469 0.00000 0.00000 0.00000 0.00000 2.09469 A26 2.10219 0.00000 0.00000 0.00002 0.00002 2.10221 A27 2.08629 -0.00000 0.00000 -0.00002 -0.00002 2.08627 A28 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A29 2.11248 0.00000 0.00000 0.00003 0.00003 2.11250 A30 2.09348 -0.00000 0.00000 -0.00003 -0.00003 2.09345 A31 1.89112 0.00000 0.00000 0.00001 0.00001 1.89113 A32 1.91452 0.00000 0.00000 0.00002 0.00002 1.91454 A33 1.88874 0.00000 0.00000 0.00003 0.00003 1.88878 A34 1.92167 -0.00000 0.00000 -0.00002 -0.00002 1.92164 A35 1.93127 -0.00000 0.00000 -0.00002 -0.00002 1.93125 A36 1.91603 -0.00000 0.00000 -0.00001 -0.00001 1.91602 A37 1.95653 0.00000 0.00000 0.00003 0.00003 1.95656 A38 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A39 1.96943 -0.00000 0.00000 -0.00001 -0.00001 1.96942 A40 1.87704 -0.00000 0.00000 -0.00002 -0.00002 1.87702 A41 1.91162 -0.00000 0.00000 0.00000 0.00000 1.91163 A42 1.86889 -0.00000 0.00000 -0.00000 -0.00000 1.86889 D1 -1.17519 0.00000 0.00000 0.00007 0.00007 -1.17512 D2 1.13403 -0.00000 0.00000 0.00010 0.00010 1.13413 D3 3.12373 0.00000 0.00000 0.00010 0.00010 3.12383 D4 0.95945 0.00000 0.00000 0.00010 0.00010 0.95956 D5 -3.01452 0.00000 0.00000 0.00014 0.00014 -3.01438 D6 -1.02482 0.00000 0.00000 0.00014 0.00014 -1.02468 D7 2.95962 -0.00000 0.00000 0.00007 0.00007 2.95969 D8 -1.01435 -0.00000 0.00000 0.00010 0.00010 -1.01425 D9 0.97535 -0.00000 0.00000 0.00010 0.00010 0.97545 D10 1.05847 0.00000 0.00000 0.00007 0.00007 1.05854 D11 3.11725 0.00000 0.00000 0.00006 0.00006 3.11731 D12 -1.10973 -0.00000 0.00000 0.00005 0.00005 -1.10968 D13 -1.01298 -0.00000 0.00000 0.00004 0.00004 -1.01294 D14 1.04579 -0.00000 0.00000 0.00003 0.00003 1.04582 D15 3.10200 -0.00000 0.00000 0.00002 0.00002 3.10202 D16 -3.13896 0.00000 0.00000 0.00008 0.00008 -3.13888 D17 -1.08018 0.00000 0.00000 0.00007 0.00007 -1.08011 D18 0.97603 0.00000 0.00000 0.00006 0.00006 0.97608 D19 1.54817 0.00000 0.00000 0.00011 0.00011 1.54828 D20 -1.58128 0.00000 0.00000 0.00007 0.00007 -1.58121 D21 -0.74885 -0.00000 0.00000 0.00004 0.00004 -0.74881 D22 2.40489 -0.00000 0.00000 -0.00000 -0.00000 2.40489 D23 -2.75585 0.00000 0.00000 0.00007 0.00007 -2.75578 D24 0.39789 0.00000 0.00000 0.00003 0.00003 0.39791 D25 3.06675 -0.00000 0.00000 -0.00019 -0.00019 3.06657 D26 -1.11813 -0.00000 0.00000 -0.00020 -0.00020 -1.11833 D27 0.97188 -0.00000 0.00000 -0.00018 -0.00018 0.97170 D28 -0.91466 0.00000 0.00000 -0.00012 -0.00012 -0.91478 D29 1.18364 0.00000 0.00000 -0.00013 -0.00013 1.18350 D30 -3.00953 0.00000 0.00000 -0.00011 -0.00011 -3.00965 D31 1.08737 -0.00000 0.00000 -0.00016 -0.00016 1.08720 D32 -3.09752 -0.00000 0.00000 -0.00018 -0.00018 -3.09770 D33 -1.00750 -0.00000 0.00000 -0.00016 -0.00016 -1.00766 D34 -3.12845 -0.00000 0.00000 -0.00004 -0.00004 -3.12850 D35 0.01950 -0.00000 0.00000 -0.00004 -0.00004 0.01945 D36 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D37 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D38 3.12886 0.00000 0.00000 0.00004 0.00004 3.12891 D39 -0.01744 0.00000 0.00000 0.00005 0.00005 -0.01738 D40 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D41 3.13639 -0.00000 0.00000 0.00001 0.00001 3.13640 D42 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D43 -3.13779 0.00000 0.00000 0.00000 0.00000 -3.13778 D44 3.13598 -0.00000 0.00000 -0.00000 -0.00000 3.13598 D45 -0.00240 -0.00000 0.00000 0.00000 0.00000 -0.00240 D46 -0.00149 -0.00000 0.00000 0.00000 0.00000 -0.00149 D47 -3.13822 0.00000 0.00000 0.00001 0.00001 -3.13821 D48 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D49 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D50 0.00139 0.00000 0.00000 -0.00000 -0.00000 0.00139 D51 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13414 D52 3.13812 -0.00000 0.00000 -0.00001 -0.00001 3.13811 D53 0.00260 -0.00000 0.00000 -0.00002 -0.00002 0.00258 D54 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00040 D55 -3.13734 -0.00000 0.00000 -0.00001 -0.00001 -3.13735 D56 3.13517 0.00000 0.00000 0.00001 0.00001 3.13518 D57 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-4.179444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5422 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5184 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,24) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5081 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0251 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3939 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0842 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0852 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0853 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0884 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0874 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0913 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0927 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,19) 114.5713 -DE/DX = 0.0 ! ! A2 A(2,1,23) 104.7965 -DE/DX = 0.0 ! ! A3 A(2,1,24) 105.1978 -DE/DX = 0.0 ! ! A4 A(19,1,23) 111.3293 -DE/DX = 0.0 ! ! A5 A(19,1,24) 111.7268 -DE/DX = 0.0 ! ! A6 A(23,1,24) 108.7516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5143 -DE/DX = 0.0 ! ! A8 A(1,2,14) 112.9477 -DE/DX = 0.0 ! ! A9 A(1,2,18) 104.4288 -DE/DX = 0.0 ! ! A10 A(3,2,14) 114.3821 -DE/DX = 0.0 ! ! A11 A(3,2,18) 104.9154 -DE/DX = 0.0 ! ! A12 A(14,2,18) 105.4026 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.1602 -DE/DX = 0.0 ! ! A14 A(2,3,8) 116.9838 -DE/DX = 0.0 ! ! A15 A(4,3,8) 121.8522 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4598 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.8943 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.6449 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.5176 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.2365 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.2457 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.1378 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.924 -DE/DX = 0.0 ! ! A24 A(7,6,11) 119.9376 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0169 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.4468 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.5354 -DE/DX = 0.0 ! ! A28 A(3,8,7) 119.0157 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.0361 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.9477 -DE/DX = 0.0 ! ! A31 A(2,14,15) 108.3532 -DE/DX = 0.0 ! ! A32 A(2,14,16) 109.6938 -DE/DX = 0.0 ! ! A33 A(2,14,17) 108.217 -DE/DX = 0.0 ! ! A34 A(15,14,16) 110.1035 -DE/DX = 0.0 ! ! A35 A(15,14,17) 110.6536 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.7802 -DE/DX = 0.0 ! ! A37 A(1,19,20) 112.1009 -DE/DX = 0.0 ! ! A38 A(1,19,21) 107.462 -DE/DX = 0.0 ! ! A39 A(1,19,22) 112.8398 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.5462 -DE/DX = 0.0 ! ! A41 A(20,19,22) 109.528 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.0795 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -67.3333 -DE/DX = 0.0 ! ! D2 D(19,1,2,14) 64.9751 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 178.9763 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 54.9725 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -172.7191 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) -58.7179 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 169.5736 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) -58.1181 -DE/DX = 0.0 ! ! D9 D(24,1,2,18) 55.8832 -DE/DX = 0.0 ! ! D10 D(2,1,19,20) 60.6459 -DE/DX = 0.0 ! ! D11 D(2,1,19,21) 178.605 -DE/DX = 0.0 ! ! D12 D(2,1,19,22) -63.583 -DE/DX = 0.0 ! ! D13 D(23,1,19,20) -58.0396 -DE/DX = 0.0 ! ! D14 D(23,1,19,21) 59.9195 -DE/DX = 0.0 ! ! D15 D(23,1,19,22) 177.7315 -DE/DX = 0.0 ! ! D16 D(24,1,19,20) -179.849 -DE/DX = 0.0 ! ! D17 D(24,1,19,21) -61.8898 -DE/DX = 0.0 ! ! D18 D(24,1,19,22) 55.9221 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 88.7033 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -90.6008 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -42.9058 -DE/DX = 0.0 ! ! D22 D(14,2,3,8) 137.7901 -DE/DX = 0.0 ! ! D23 D(18,2,3,4) -157.8987 -DE/DX = 0.0 ! ! D24 D(18,2,3,8) 22.7972 -DE/DX = 0.0 ! ! D25 D(1,2,14,15) 175.712 -DE/DX = 0.0 ! ! D26 D(1,2,14,16) -64.0643 -DE/DX = 0.0 ! ! D27 D(1,2,14,17) 55.6848 -DE/DX = 0.0 ! ! D28 D(3,2,14,15) -52.4063 -DE/DX = 0.0 ! ! D29 D(3,2,14,16) 67.8174 -DE/DX = 0.0 ! ! D30 D(3,2,14,17) -172.4336 -DE/DX = 0.0 ! ! D31 D(18,2,14,15) 62.3015 -DE/DX = 0.0 ! ! D32 D(18,2,14,16) -177.4747 -DE/DX = 0.0 ! ! D33 D(18,2,14,17) -57.7257 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -179.2472 -DE/DX = 0.0 ! ! D35 D(2,3,4,13) 1.117 -DE/DX = 0.0 ! ! D36 D(8,3,4,5) 0.0227 -DE/DX = 0.0 ! ! D37 D(8,3,4,13) -179.6131 -DE/DX = 0.0 ! ! D38 D(2,3,8,7) 179.2707 -DE/DX = 0.0 ! ! D39 D(2,3,8,9) -0.999 -DE/DX = 0.0 ! ! D40 D(4,3,8,7) -0.0282 -DE/DX = 0.0 ! ! D41 D(4,3,8,9) 179.7021 -DE/DX = 0.0 ! ! D42 D(3,4,5,6) 0.0343 -DE/DX = 0.0 ! ! D43 D(3,4,5,12) -179.7819 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 179.6785 -DE/DX = 0.0 ! ! D45 D(13,4,5,12) -0.1378 -DE/DX = 0.0 ! ! D46 D(4,5,6,7) -0.0855 -DE/DX = 0.0 ! ! D47 D(4,5,6,11) -179.8069 -DE/DX = 0.0 ! ! D48 D(12,5,6,7) 179.7289 -DE/DX = 0.0 ! ! D49 D(12,5,6,11) 0.0075 -DE/DX = 0.0 ! ! D50 D(5,6,7,8) 0.0796 -DE/DX = 0.0 ! ! D51 D(5,6,7,10) -179.5724 -DE/DX = 0.0 ! ! D52 D(11,6,7,8) 179.801 -DE/DX = 0.0 ! ! D53 D(11,6,7,10) 0.149 -DE/DX = 0.0 ! ! D54 D(6,7,8,3) -0.0233 -DE/DX = 0.0 ! ! D55 D(6,7,8,9) -179.7566 -DE/DX = 0.0 ! ! D56 D(10,7,8,3) 179.6318 -DE/DX = 0.0 ! ! D57 D(10,7,8,9) -0.1015 -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 0.160377D+01 0.407638D+01 0.135973D+02 x -0.146831D+01 -0.373208D+01 -0.124489D+02 y -0.254091D+00 -0.645835D+00 -0.215427D+01 z -0.592944D+00 -0.150711D+01 -0.502719D+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 0.925393D+02 0.137129D+02 0.152577D+02 aniso 0.519630D+02 0.770012D+01 0.856754D+01 xx 0.105638D+03 0.156539D+02 0.174173D+02 yx -0.865267D+01 -0.128219D+01 -0.142663D+01 yy 0.945401D+02 0.140094D+02 0.155876D+02 zx 0.243087D+02 0.360218D+01 0.400797D+01 zy 0.569951D+01 0.844580D+00 0.939722D+00 zz 0.774399D+02 0.114754D+02 0.127681D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.24725877 -0.58337893 -0.23041114 7 -2.29683975 0.61466845 -0.99552023 6 -2.55170889 1.03821970 -3.77480421 6 -3.52554372 -0.82976826 -5.35377812 6 -3.68854353 -0.33096785 -7.94046784 6 -2.89002846 1.98826683 -8.91022213 6 -1.92140249 3.83634139 -7.29563874 6 -1.74685111 3.36643558 -4.70778101 1 -0.99832968 4.81152675 -3.44998280 1 -1.30999813 5.64757969 -8.03765184 1 -3.03042683 2.35873667 -10.92249794 1 -4.44970607 -1.76675056 -9.19140304 1 -4.16270448 -2.63663280 -4.62804281 6 -4.53710337 -0.67055515 0.20897851 1 -6.23777428 0.37106097 -0.30789185 1 -4.66553059 -2.60922561 -0.46008753 1 -4.26732381 -0.65427314 2.25345473 1 -2.24581978 2.39036638 -0.22317868 6 0.61239107 -3.28401902 -1.12855052 1 0.55458393 -3.43261308 -3.18732230 1 2.48991932 -3.89479429 -0.51172021 1 -0.75452700 -4.59592548 -0.30253106 1 1.68096464 0.67206162 -1.02381553 1 0.31214193 -0.44718781 1.83139946 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.160377D+01 0.407638D+01 0.135973D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.160377D+01 0.407638D+01 0.135973D+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 0.925393D+02 0.137129D+02 0.152577D+02 aniso 0.519630D+02 0.770012D+01 0.856754D+01 xx 0.664217D+02 0.984268D+01 0.109515D+02 yx 0.104941D+02 0.155506D+01 0.173024D+01 yy 0.950772D+02 0.140890D+02 0.156761D+02 zx 0.790025D+01 0.117070D+01 0.130258D+01 zy -0.102580D+02 -0.152009D+01 -0.169132D+01 zz 0.116119D+03 0.172070D+02 0.191454D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H14N1(1+)\BESSELMAN\30-Sep -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C9H14N(+1) (S)-protonated ethylmethylphenylamine\\1,1\C,0.129 7108598,0.3085147986,-0.1236231556\N,0.0451139789,-0.1071309342,1.3590 788723\C,1.3630242271,-0.0798613283,2.0618254597\C,1.823355529,1.07747 33826,2.6859399225\C,3.0710392188,1.0443573276,3.3128060064\C,3.834805 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THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 31 minutes 9.9 seconds. Elapsed time: 0 days 0 hours 31 minutes 10.7 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 08:24:45 2019.