Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385892/Gau-14343.inp" -scrdir="/scratch/webmo-13362/385892/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C9H13N (S)-N,N-ethyl-methylaniline ---------------------------------- Symbolic Z-matrix: Charge = 0 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 4 A10 3 D9 0 H 4 B12 5 A11 6 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 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.457 B2 1.39925 B3 1.34927 B4 1.34263 B5 1.34077 B6 1.33978 B7 1.34933 B8 1.10407 B9 1.10393 B10 1.10373 B11 1.10422 B12 1.1025 B13 1.4501 B14 1.11335 B15 1.11553 B16 1.11465 B17 1.53599 B18 1.11508 B19 1.11494 B20 1.11344 B21 1.11728 B22 1.11655 A1 111.28965 A2 124.10528 A3 121.92607 A4 120.28349 A5 119.11505 A6 116.3917 A7 119.48517 A8 120.09502 A9 120.2795 A10 120.18492 A11 116.92167 A12 115.73735 A13 110.25072 A14 110.90303 A15 112.00255 A16 113.57946 A17 110.596 A18 110.83217 A19 112.54034 A20 109.43729 A21 110.66445 D1 150. D2 -179.22258 D3 -0.36455 D4 0.07081 D5 0.28994 D6 179.23173 D7 179.59614 D8 -179.68015 D9 179.29841 D10 -179.24876 D11 17.39742 D12 -164.02475 D13 -47.3923 D14 75.6863 D15 163.10147 D16 -173.08218 D17 -53.73015 D18 67.69389 D19 -73.70219 D20 43.07488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.457 estimate D2E/DX2 ! ! R2 R(1,18) 1.536 estimate D2E/DX2 ! ! R3 R(1,22) 1.1173 estimate D2E/DX2 ! ! R4 R(1,23) 1.1165 estimate D2E/DX2 ! ! R5 R(2,3) 1.3992 estimate D2E/DX2 ! ! R6 R(2,14) 1.4501 estimate D2E/DX2 ! ! R7 R(3,4) 1.3493 estimate D2E/DX2 ! ! R8 R(3,8) 1.3493 estimate D2E/DX2 ! ! R9 R(4,5) 1.3426 estimate D2E/DX2 ! ! R10 R(4,13) 1.1025 estimate D2E/DX2 ! ! R11 R(5,6) 1.3408 estimate D2E/DX2 ! ! R12 R(5,12) 1.1042 estimate D2E/DX2 ! ! R13 R(6,7) 1.3398 estimate D2E/DX2 ! ! R14 R(6,11) 1.1037 estimate D2E/DX2 ! ! R15 R(7,8) 1.3417 estimate D2E/DX2 ! ! R16 R(7,10) 1.1039 estimate D2E/DX2 ! ! R17 R(8,9) 1.1041 estimate D2E/DX2 ! ! R18 R(14,15) 1.1134 estimate D2E/DX2 ! ! R19 R(14,16) 1.1155 estimate D2E/DX2 ! ! R20 R(14,17) 1.1147 estimate D2E/DX2 ! ! R21 R(18,19) 1.1151 estimate D2E/DX2 ! ! R22 R(18,20) 1.1149 estimate D2E/DX2 ! ! R23 R(18,21) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,18) 113.5795 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4373 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.6644 estimate D2E/DX2 ! ! A4 A(18,1,22) 109.8818 estimate D2E/DX2 ! ! A5 A(18,1,23) 106.7353 estimate D2E/DX2 ! ! A6 A(22,1,23) 106.2647 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.2896 estimate D2E/DX2 ! ! A8 A(1,2,14) 114.2348 estimate D2E/DX2 ! ! A9 A(3,2,14) 115.7374 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.1053 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.5013 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.3917 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9261 estimate D2E/DX2 ! ! A14 A(3,4,13) 121.1427 estimate D2E/DX2 ! ! A15 A(5,4,13) 116.9217 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.2835 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.1849 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.5307 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.1151 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.6054 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.2795 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.8497 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0553 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.095 estimate D2E/DX2 ! ! A25 A(3,8,7) 122.4324 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.4852 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.0773 estimate D2E/DX2 ! ! A28 A(2,14,15) 110.2507 estimate D2E/DX2 ! ! A29 A(2,14,16) 110.903 estimate D2E/DX2 ! ! A30 A(2,14,17) 112.0025 estimate D2E/DX2 ! ! A31 A(15,14,16) 105.6276 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.0017 estimate D2E/DX2 ! ! A33 A(16,14,17) 109.8198 estimate D2E/DX2 ! ! A34 A(1,18,19) 110.596 estimate D2E/DX2 ! ! A35 A(1,18,20) 110.8322 estimate D2E/DX2 ! ! A36 A(1,18,21) 112.5403 estimate D2E/DX2 ! ! A37 A(19,18,20) 107.6827 estimate D2E/DX2 ! ! A38 A(19,18,21) 106.694 estimate D2E/DX2 ! ! A39 A(20,18,21) 108.2844 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 163.1015 estimate D2E/DX2 ! ! D2 D(18,1,2,14) -63.5445 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -73.7022 estimate D2E/DX2 ! ! D4 D(22,1,2,14) 59.6519 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 43.0749 estimate D2E/DX2 ! ! D6 D(23,1,2,14) 176.429 estimate D2E/DX2 ! ! D7 D(2,1,18,19) -173.0822 estimate D2E/DX2 ! ! D8 D(2,1,18,20) -53.7301 estimate D2E/DX2 ! ! D9 D(2,1,18,21) 67.6939 estimate D2E/DX2 ! ! D10 D(22,1,18,19) 63.9653 estimate D2E/DX2 ! ! D11 D(22,1,18,20) -176.6827 estimate D2E/DX2 ! ! D12 D(22,1,18,21) -55.2586 estimate D2E/DX2 ! ! D13 D(23,1,18,19) -50.8528 estimate D2E/DX2 ! ! D14 D(23,1,18,20) 68.4993 estimate D2E/DX2 ! ! D15 D(23,1,18,21) -170.0767 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -29.4983 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 17.3974 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -162.1009 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 64.7495 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -178.6181 estimate D2E/DX2 ! ! D22 D(1,2,14,17) -55.5395 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -164.0248 estimate D2E/DX2 ! ! D24 D(3,2,14,16) -47.3923 estimate D2E/DX2 ! ! D25 D(3,2,14,17) 75.6863 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -179.2226 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -0.385 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 0.2899 estimate D2E/DX2 ! ! D29 D(8,3,4,13) 179.1275 estimate D2E/DX2 ! ! D30 D(2,3,8,7) 179.6036 estimate D2E/DX2 ! ! D31 D(2,3,8,9) -1.232 estimate D2E/DX2 ! ! D32 D(4,3,8,7) 0.0674 estimate D2E/DX2 ! ! D33 D(4,3,8,9) 179.2317 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -0.3645 estimate D2E/DX2 ! ! D35 D(3,4,5,12) 179.2984 estimate D2E/DX2 ! ! D36 D(13,4,5,6) -179.2488 estimate D2E/DX2 ! ! D37 D(13,4,5,12) 0.4142 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 0.0708 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.9731 estimate D2E/DX2 ! ! D40 D(12,5,6,7) -179.5943 estimate D2E/DX2 ! ! D41 D(12,5,6,11) 0.3618 estimate D2E/DX2 ! ! D42 D(5,6,7,8) 0.2761 estimate D2E/DX2 ! ! D43 D(5,6,7,10) -179.6715 estimate D2E/DX2 ! ! D44 D(11,6,7,8) -179.6802 estimate D2E/DX2 ! ! D45 D(11,6,7,10) 0.3722 estimate D2E/DX2 ! ! D46 D(6,7,8,3) -0.3515 estimate D2E/DX2 ! ! D47 D(6,7,8,9) -179.527 estimate D2E/DX2 ! ! D48 D(10,7,8,3) 179.5961 estimate D2E/DX2 ! ! D49 D(10,7,8,9) 0.4206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 138. 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 1.457000 3 6 0 1.303760 0.000000 1.965043 4 6 0 1.657394 0.558605 3.141241 5 6 0 2.926255 0.546497 3.579990 6 6 0 3.888208 -0.037270 2.850936 7 6 0 3.565587 -0.605233 1.681169 8 6 0 2.294005 -0.578262 1.253908 9 1 0 2.059442 -1.062117 0.289632 10 1 0 4.344328 -1.094960 1.070925 11 1 0 4.932932 -0.050705 3.206732 12 1 0 3.185640 1.022577 4.541947 13 1 0 0.913640 1.064694 3.778582 14 6 0 -0.907766 0.961478 2.052230 15 1 0 -1.961499 0.701420 1.804107 16 1 0 -0.845069 0.931681 3.165603 17 1 0 -0.714380 1.997885 1.690405 18 6 0 -1.346956 -0.409199 -0.614426 19 1 0 -1.257788 -0.513506 -1.721033 20 1 0 -1.686406 -1.390377 -0.208043 21 1 0 -2.147206 0.342057 -0.427424 22 1 0 0.295673 1.011265 -0.371803 23 1 0 0.763123 -0.713490 -0.394023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457000 0.000000 3 C 2.358217 1.399249 0.000000 4 C 3.595328 2.428098 1.349273 0.000000 5 C 4.655959 3.656326 2.353551 1.342630 0.000000 6 C 4.821554 4.130691 2.732319 2.327203 1.340768 7 C 3.988238 3.623530 2.358548 2.669743 2.311006 8 C 2.677523 2.374467 1.349328 2.293418 2.659978 9 H 2.335226 2.594638 2.122770 3.304551 3.763704 10 H 4.606409 4.496796 3.353124 3.773605 3.316733 11 H 5.883835 5.234305 3.836046 3.332371 2.126670 12 H 5.641210 4.550919 3.350757 2.124332 1.104216 13 H 4.030632 2.712574 2.138853 1.102497 2.087722 14 C 2.441337 1.450095 2.413066 2.815723 4.148008 15 H 2.755771 2.111860 3.343622 3.860662 5.202682 16 H 3.406349 2.121673 2.631889 2.530237 3.813525 17 H 2.712812 2.134563 2.853044 3.130777 4.351010 18 C 1.535986 2.504503 3.721209 4.905893 6.063564 19 H 2.192641 3.456242 4.518005 5.769698 6.835983 20 H 2.195540 2.747632 3.949246 5.118323 6.275135 21 H 2.215894 2.877246 4.213083 5.220847 6.468475 22 H 1.117281 2.110592 2.738567 3.794821 4.769973 23 H 1.116548 2.125491 2.523203 3.862129 4.696754 6 7 8 9 10 6 C 0.000000 7 C 1.339784 0.000000 8 C 2.320485 1.341715 0.000000 9 H 3.309830 2.100855 1.104067 0.000000 10 H 2.120187 1.103933 2.122330 2.414995 0.000000 11 H 1.103730 2.122375 3.325023 4.217745 2.449203 12 H 2.115750 3.313333 3.764160 4.867901 4.227827 13 H 3.304982 3.771023 3.313411 4.243697 4.874949 14 C 4.963546 4.754277 3.641353 4.000751 5.725066 15 H 5.988371 5.680769 4.477680 4.644531 6.597575 16 H 4.841673 4.900973 3.973448 4.547816 5.951873 17 H 5.164543 5.009433 3.984651 4.361177 5.961541 18 C 6.289197 5.425980 4.095833 3.584295 5.975064 19 H 6.900070 5.903248 4.633541 3.917622 6.286241 20 H 6.501120 5.636399 4.317465 3.792995 6.171935 21 H 6.878790 6.162753 4.837170 4.492412 6.815430 22 H 4.938804 4.185702 3.027022 2.801302 4.786362 23 H 4.555567 3.488832 2.253345 1.506443 3.888010 11 12 13 14 15 11 H 0.000000 12 H 2.446991 0.000000 13 H 4.210206 2.397182 0.000000 14 C 6.039134 4.791492 2.511666 0.000000 15 H 7.075750 5.838831 3.506701 1.113351 0.000000 16 H 5.861064 4.260188 1.867216 1.115535 1.775699 17 H 6.195813 4.928760 2.807451 1.114655 1.802514 18 C 7.359807 7.013030 5.155693 3.030296 2.731380 19 H 7.926037 7.831253 6.119770 4.066399 3.794452 20 H 7.567764 7.219528 5.355445 3.353555 2.915482 21 H 7.968043 7.320997 5.251807 2.840524 2.267897 22 H 5.952971 5.700612 4.196480 2.706784 3.150463 23 H 5.549057 5.765963 4.538197 3.403166 3.775886 16 17 18 19 20 16 H 0.000000 17 H 1.824851 0.000000 18 C 4.042087 3.392115 0.000000 19 H 5.112544 4.270864 1.115083 0.000000 20 H 4.181063 4.003655 1.114937 1.800487 0.000000 21 H 3.866918 3.046301 1.113443 1.787869 1.806043 22 H 3.717643 2.499265 2.185134 2.560974 3.118227 23 H 4.238373 3.725508 2.143269 2.425908 2.548128 21 22 23 21 H 0.000000 22 H 2.533494 0.000000 23 H 3.096015 1.787117 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871230 -0.730280 0.332931 2 7 0 1.120503 0.360763 -0.274426 3 6 0 -0.258639 0.153475 -0.160853 4 6 0 -1.168342 1.146223 -0.074660 5 6 0 -2.481857 0.896895 0.048506 6 6 0 -2.930026 -0.366301 0.082230 7 6 0 -2.050205 -1.372760 -0.007083 8 6 0 -0.740294 -1.106382 -0.122726 9 1 0 -0.041910 -1.957797 -0.202211 10 1 0 -2.402671 -2.418709 0.013589 11 1 0 -4.008704 -0.577353 0.182883 12 1 0 -3.200310 1.731606 0.128356 13 1 0 -0.859841 2.204640 -0.083597 14 6 0 1.590790 1.682828 0.091294 15 1 0 2.621996 1.845696 -0.295536 16 1 0 0.963417 2.473814 -0.383218 17 1 0 1.610401 1.828235 1.196250 18 6 0 3.342633 -0.781987 -0.104734 19 1 0 3.836508 -1.701519 0.287642 20 1 0 3.425189 -0.801350 -1.216442 21 1 0 3.931338 0.083784 0.274244 22 1 0 1.808344 -0.650670 1.445597 23 1 0 1.420975 -1.715989 0.063994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1407771 0.8796633 0.7040553 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 522.4752839893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 3.00D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.494116354 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0080 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33995 -10.21417 -10.21281 -10.20332 -10.18353 Alpha occ. eigenvalues -- -10.16904 -10.16849 -10.16493 -10.16223 -10.16008 Alpha occ. eigenvalues -- -0.94761 -0.85937 -0.75995 -0.74970 -0.73235 Alpha occ. eigenvalues -- -0.67889 -0.61987 -0.59156 -0.56579 -0.53600 Alpha occ. eigenvalues -- -0.47872 -0.46748 -0.46143 -0.43233 -0.42687 Alpha occ. eigenvalues -- -0.42120 -0.41084 -0.38220 -0.37922 -0.37118 Alpha occ. eigenvalues -- -0.36017 -0.34658 -0.34051 -0.31355 -0.28257 Alpha occ. eigenvalues -- -0.24703 -0.19512 Alpha virt. eigenvalues -- 0.01967 0.03260 0.07502 0.09905 0.11624 Alpha virt. eigenvalues -- 0.12944 0.13591 0.15022 0.15639 0.16566 Alpha virt. eigenvalues -- 0.17320 0.18796 0.19024 0.19587 0.21507 Alpha virt. eigenvalues -- 0.22943 0.23604 0.25542 0.28369 0.29425 Alpha virt. eigenvalues -- 0.33997 0.37508 0.38101 0.39649 0.47661 Alpha virt. eigenvalues -- 0.51370 0.51599 0.52433 0.54259 0.55329 Alpha virt. eigenvalues -- 0.57586 0.58415 0.59976 0.61026 0.61707 Alpha virt. eigenvalues -- 0.62437 0.63418 0.63920 0.64336 0.66358 Alpha virt. eigenvalues -- 0.66914 0.67468 0.69722 0.72069 0.76275 Alpha virt. eigenvalues -- 0.77253 0.79061 0.81711 0.82806 0.83575 Alpha virt. eigenvalues -- 0.85016 0.85466 0.85784 0.87800 0.88407 Alpha virt. eigenvalues -- 0.89610 0.91019 0.93085 0.94224 0.96253 Alpha virt. eigenvalues -- 0.98480 0.99389 1.00642 1.01885 1.04680 Alpha virt. eigenvalues -- 1.06588 1.11114 1.13312 1.15368 1.23242 Alpha virt. eigenvalues -- 1.23749 1.24284 1.28388 1.29507 1.33476 Alpha virt. eigenvalues -- 1.36789 1.43545 1.44859 1.48003 1.50880 Alpha virt. eigenvalues -- 1.52813 1.53769 1.54445 1.57254 1.64893 Alpha virt. eigenvalues -- 1.75065 1.77949 1.80319 1.84759 1.87018 Alpha virt. eigenvalues -- 1.88362 1.92845 1.94124 1.95063 1.99424 Alpha virt. eigenvalues -- 2.00750 2.03000 2.03598 2.08444 2.10973 Alpha virt. eigenvalues -- 2.12037 2.17625 2.19089 2.21703 2.22713 Alpha virt. eigenvalues -- 2.23603 2.25256 2.27692 2.28810 2.32236 Alpha virt. eigenvalues -- 2.35332 2.36873 2.38164 2.43264 2.51347 Alpha virt. eigenvalues -- 2.55709 2.63089 2.63677 2.66928 2.69746 Alpha virt. eigenvalues -- 2.73835 2.80451 2.82592 2.84940 2.86916 Alpha virt. eigenvalues -- 2.95137 3.01331 3.24621 3.58425 4.09861 Alpha virt. eigenvalues -- 4.14275 4.14677 4.18952 4.23945 4.31892 Alpha virt. eigenvalues -- 4.36668 4.41040 4.49417 4.77349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938271 0.315514 -0.049043 0.004721 -0.000091 -0.000082 2 N 0.315514 6.961306 0.309936 -0.082133 0.006614 0.000564 3 C -0.049043 0.309936 4.490948 0.539712 -0.003227 -0.043529 4 C 0.004721 -0.082133 0.539712 5.049328 0.539410 -0.041759 5 C -0.000091 0.006614 -0.003227 0.539410 4.822782 0.578069 6 C -0.000082 0.000564 -0.043529 -0.041759 0.578069 4.831405 7 C 0.001998 0.006065 -0.017421 -0.056593 -0.025952 0.575423 8 C -0.020916 -0.073625 0.538960 -0.065503 -0.058840 -0.041104 9 H -0.012702 -0.010433 -0.054449 0.006936 0.001096 0.005738 10 H 0.000047 -0.000150 0.004069 0.001317 0.005611 -0.045591 11 H 0.000000 0.000008 0.001290 0.006063 -0.046184 0.352884 12 H 0.000003 -0.000131 0.003808 -0.040671 0.353842 -0.045219 13 H -0.000055 -0.012112 -0.050193 0.345767 -0.042763 0.006043 14 C -0.056382 0.319534 -0.051582 -0.013332 0.000633 -0.000028 15 H -0.004211 -0.039805 0.003260 0.000300 -0.000005 0.000000 16 H 0.005575 -0.028635 -0.012479 0.004216 0.000805 -0.000017 17 H -0.007140 -0.053069 0.000222 0.004264 -0.000217 -0.000007 18 C 0.354043 -0.055571 0.003738 -0.000193 0.000004 0.000001 19 H -0.026508 0.003519 0.000009 0.000004 0.000000 0.000000 20 H -0.033757 0.003112 0.000552 -0.000006 0.000000 0.000000 21 H -0.029977 -0.003126 -0.000347 -0.000006 0.000000 0.000000 22 H 0.356146 -0.060657 0.003063 0.001165 -0.000052 -0.000008 23 H 0.384555 -0.031444 -0.022305 -0.000898 0.000026 -0.000067 7 8 9 10 11 12 1 C 0.001998 -0.020916 -0.012702 0.000047 0.000000 0.000003 2 N 0.006065 -0.073625 -0.010433 -0.000150 0.000008 -0.000131 3 C -0.017421 0.538960 -0.054449 0.004069 0.001290 0.003808 4 C -0.056593 -0.065503 0.006936 0.001317 0.006063 -0.040671 5 C -0.025952 -0.058840 0.001096 0.005611 -0.046184 0.353842 6 C 0.575423 -0.041104 0.005738 -0.045591 0.352884 -0.045219 7 C 4.818536 0.550762 -0.032358 0.353201 -0.046164 0.005698 8 C 0.550762 5.045974 0.341825 -0.041015 0.006255 0.001263 9 H -0.032358 0.341825 0.640533 -0.008199 -0.000262 0.000025 10 H 0.353201 -0.041015 -0.008199 0.619801 -0.007371 -0.000265 11 H -0.046164 0.006255 -0.000262 -0.007371 0.630048 -0.007414 12 H 0.005698 0.001263 0.000025 -0.000265 -0.007414 0.618722 13 H 0.000944 0.006838 -0.000264 0.000026 -0.000255 -0.008374 14 C -0.000104 0.006892 -0.000185 0.000004 0.000000 0.000004 15 H 0.000004 -0.000137 -0.000016 0.000000 0.000000 0.000000 16 H -0.000003 -0.000365 0.000014 0.000000 0.000000 0.000008 17 H -0.000010 0.000323 0.000024 0.000000 0.000000 -0.000001 18 C -0.000033 0.000843 -0.000353 0.000000 0.000000 0.000000 19 H -0.000001 -0.000009 0.000093 0.000000 0.000000 0.000000 20 H -0.000004 -0.000077 0.000124 0.000000 0.000000 0.000000 21 H 0.000001 0.000025 -0.000029 0.000000 0.000000 0.000000 22 H -0.000443 0.004320 0.001666 -0.000006 0.000000 0.000000 23 H 0.002759 -0.001033 -0.001141 0.000051 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000055 -0.056382 -0.004211 0.005575 -0.007140 0.354043 2 N -0.012112 0.319534 -0.039805 -0.028635 -0.053069 -0.055571 3 C -0.050193 -0.051582 0.003260 -0.012479 0.000222 0.003738 4 C 0.345767 -0.013332 0.000300 0.004216 0.004264 -0.000193 5 C -0.042763 0.000633 -0.000005 0.000805 -0.000217 0.000004 6 C 0.006043 -0.000028 0.000000 -0.000017 -0.000007 0.000001 7 C 0.000944 -0.000104 0.000004 -0.000003 -0.000010 -0.000033 8 C 0.006838 0.006892 -0.000137 -0.000365 0.000323 0.000843 9 H -0.000264 -0.000185 -0.000016 0.000014 0.000024 -0.000353 10 H 0.000026 0.000004 0.000000 0.000000 0.000000 0.000000 11 H -0.000255 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.008374 0.000004 0.000000 0.000008 -0.000001 0.000000 13 H 0.633854 0.002006 -0.000199 0.002718 0.001236 -0.000010 14 C 0.002006 5.008358 0.376946 0.373023 0.354682 -0.002836 15 H -0.000199 0.376946 0.571294 -0.025739 -0.042518 0.003535 16 H 0.002718 0.373023 -0.025739 0.554039 -0.037084 0.000066 17 H 0.001236 0.354682 -0.042518 -0.037084 0.631372 -0.001228 18 C -0.000010 -0.002836 0.003535 0.000066 -0.001228 5.126896 19 H 0.000000 -0.000001 -0.000101 -0.000003 0.000050 0.362837 20 H 0.000001 -0.000670 -0.000054 -0.000058 0.000266 0.368437 21 H 0.000001 0.002015 0.001963 -0.000041 0.000002 0.372018 22 H 0.000024 -0.007973 -0.001403 -0.000291 0.015165 -0.047183 23 H 0.000004 0.005548 0.000059 -0.000176 -0.000311 -0.031992 19 20 21 22 23 1 C -0.026508 -0.033757 -0.029977 0.356146 0.384555 2 N 0.003519 0.003112 -0.003126 -0.060657 -0.031444 3 C 0.000009 0.000552 -0.000347 0.003063 -0.022305 4 C 0.000004 -0.000006 -0.000006 0.001165 -0.000898 5 C 0.000000 0.000000 0.000000 -0.000052 0.000026 6 C 0.000000 0.000000 0.000000 -0.000008 -0.000067 7 C -0.000001 -0.000004 0.000001 -0.000443 0.002759 8 C -0.000009 -0.000077 0.000025 0.004320 -0.001033 9 H 0.000093 0.000124 -0.000029 0.001666 -0.001141 10 H 0.000000 0.000000 0.000000 -0.000006 0.000051 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000001 0.000001 0.000024 0.000004 14 C -0.000001 -0.000670 0.002015 -0.007973 0.005548 15 H -0.000101 -0.000054 0.001963 -0.001403 0.000059 16 H -0.000003 -0.000058 -0.000041 -0.000291 -0.000176 17 H 0.000050 0.000266 0.000002 0.015165 -0.000311 18 C 0.362837 0.368437 0.372018 -0.047183 -0.031992 19 H 0.576781 -0.026497 -0.030312 0.001544 -0.004208 20 H -0.026497 0.564940 -0.031373 0.005578 -0.004579 21 H -0.030312 -0.031373 0.576155 -0.005768 0.004476 22 H 0.001544 0.005578 -0.005768 0.657048 -0.046821 23 H -0.004208 -0.004579 0.004476 -0.046821 0.589945 Mulliken charges: 1 1 C -0.120010 2 N -0.475283 3 C 0.405009 4 C -0.202110 5 C -0.131559 6 C -0.132716 7 C -0.136307 8 C -0.201658 9 H 0.122316 10 H 0.118470 11 H 0.111101 12 H 0.118702 13 H 0.114763 14 C -0.316551 15 H 0.156826 16 H 0.164426 17 H 0.133977 18 C -0.453021 19 H 0.142802 20 H 0.154064 21 H 0.144322 22 H 0.124885 23 H 0.157551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162426 2 N -0.475283 3 C 0.405009 4 C -0.087347 5 C -0.012857 6 C -0.021614 7 C -0.017836 8 C -0.079343 14 C 0.138679 18 C -0.011833 Electronic spatial extent (au): = 1667.8026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0386 Y= 0.1630 Z= 0.5509 Tot= 1.1869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0371 YY= -55.8498 ZZ= -64.5747 XY= -0.0554 XZ= 0.3922 YZ= 0.0163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4501 YY= 3.6374 ZZ= -5.0875 XY= -0.0554 XZ= 0.3922 YZ= 0.0163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0575 YYY= 1.1883 ZZZ= 0.1970 XYY= 0.2874 XXY= 0.9678 XXZ= 2.3580 XZZ= 5.6096 YZZ= 0.5080 YYZ= -1.2159 XYZ= -0.0693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1628.9562 YYYY= -493.2857 ZZZZ= -98.8356 XXXY= 4.4505 XXXZ= -5.8346 YYYX= 1.6559 YYYZ= -3.5597 ZZZX= -1.0642 ZZZY= 0.9856 XXYY= -345.5829 XXZZ= -310.4419 YYZZ= -108.1824 XXYZ= -0.8680 YYXZ= -0.9601 ZZXY= -0.8021 N-N= 5.224752839893D+02 E-N=-1.984183947844D+03 KE= 4.022615855024D+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 -0.011940490 -0.002068857 -0.023186257 2 7 -0.001608084 -0.002294682 -0.002577556 3 6 -0.038402635 -0.000259451 -0.013688394 4 6 -0.047858142 0.035907421 0.047875104 5 6 0.016546947 0.025504216 0.055762581 6 6 0.072240619 0.000039597 0.025903443 7 6 0.042514231 -0.029603672 -0.035754173 8 6 0.000742974 -0.037761000 -0.061554283 9 1 0.012549744 0.003581085 0.017398113 10 1 -0.007966879 0.004180165 0.004563432 11 1 -0.009261246 0.000621696 -0.002819735 12 1 -0.004425889 -0.004063152 -0.008495054 13 1 0.007639952 -0.005435889 -0.007375920 14 6 -0.018263327 0.001170732 0.006721077 15 1 0.011904020 0.002810169 0.000577529 16 1 -0.001364219 0.000921317 -0.017270790 17 1 -0.000872233 -0.004306187 0.005296637 18 6 -0.010420153 -0.001053409 -0.004103780 19 1 0.000517258 0.001654733 0.011936385 20 1 0.003859149 0.010816578 -0.003579748 21 1 0.007405430 -0.008356513 -0.001423954 22 1 -0.001307317 -0.006021056 -0.000090465 23 1 -0.022229710 0.014016161 0.005885807 ------------------------------------------------------------------- Cartesian Forces: Max 0.072240619 RMS 0.021003253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.078423327 RMS 0.018469984 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00290 0.00938 0.01029 0.01702 0.02419 Eigenvalues --- 0.02549 0.02773 0.02801 0.02811 0.02839 Eigenvalues --- 0.02859 0.02871 0.02873 0.02879 0.04041 Eigenvalues --- 0.05299 0.05488 0.05522 0.07180 0.07560 Eigenvalues --- 0.09546 0.12979 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18761 0.20180 Eigenvalues --- 0.21947 0.22000 0.22000 0.23462 0.24999 Eigenvalues --- 0.28877 0.31841 0.31916 0.32021 0.32068 Eigenvalues --- 0.32083 0.32112 0.32238 0.32248 0.33220 Eigenvalues --- 0.33236 0.33251 0.33273 0.33407 0.37342 Eigenvalues --- 0.38232 0.45745 0.49694 0.50027 0.55515 Eigenvalues --- 0.56266 0.56719 0.57077 RFO step: Lambda=-8.01417815D-02 EMin= 2.89924781D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.17836846 RMS(Int)= 0.00601682 Iteration 2 RMS(Cart)= 0.01145707 RMS(Int)= 0.00037848 Iteration 3 RMS(Cart)= 0.00007772 RMS(Int)= 0.00037781 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00037781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75333 0.01459 0.00000 0.02359 0.02359 2.77692 R2 2.90259 -0.00315 0.00000 -0.00626 -0.00626 2.89633 R3 2.11136 -0.00576 0.00000 -0.01061 -0.01061 2.10075 R4 2.10997 -0.02622 0.00000 -0.04818 -0.04818 2.06179 R5 2.64420 0.04921 0.00000 0.06716 0.06716 2.71135 R6 2.74028 0.00385 0.00000 0.00610 0.00610 2.74639 R7 2.54976 0.06827 0.00000 0.07974 0.07982 2.62958 R8 2.54986 0.07842 0.00000 0.09190 0.09199 2.64185 R9 2.53720 0.05821 0.00000 0.06575 0.06574 2.60294 R10 2.08342 -0.01191 0.00000 -0.02109 -0.02109 2.06233 R11 2.53368 0.05561 0.00000 0.06190 0.06180 2.59549 R12 2.08667 -0.01019 0.00000 -0.01813 -0.01813 2.06854 R13 2.53182 0.05916 0.00000 0.06601 0.06593 2.59775 R14 2.08575 -0.00968 0.00000 -0.01720 -0.01720 2.06854 R15 2.53547 0.05824 0.00000 0.06623 0.06624 2.60171 R16 2.08613 -0.01000 0.00000 -0.01778 -0.01778 2.06835 R17 2.08639 -0.01943 0.00000 -0.03456 -0.03456 2.05182 R18 2.10393 -0.01205 0.00000 -0.02195 -0.02195 2.08198 R19 2.10806 -0.01734 0.00000 -0.03178 -0.03178 2.07628 R20 2.10639 -0.00588 0.00000 -0.01075 -0.01075 2.09564 R21 2.10720 -0.01195 0.00000 -0.02188 -0.02188 2.08532 R22 2.10693 -0.01200 0.00000 -0.02195 -0.02195 2.08497 R23 2.10410 -0.01121 0.00000 -0.02042 -0.02042 2.08368 A1 1.98234 -0.00514 0.00000 -0.01338 -0.01336 1.96898 A2 1.91004 0.00301 0.00000 0.00980 0.00969 1.91973 A3 1.93146 0.00465 0.00000 0.01670 0.01660 1.94806 A4 1.91780 -0.00051 0.00000 -0.00565 -0.00562 1.91218 A5 1.86288 -0.00181 0.00000 -0.00950 -0.00943 1.85345 A6 1.85467 0.00002 0.00000 0.00259 0.00243 1.85710 A7 1.94237 0.04847 0.00000 0.13508 0.13510 2.07747 A8 1.99377 -0.03491 0.00000 -0.08413 -0.08399 1.90979 A9 2.02000 -0.01195 0.00000 -0.02782 -0.02594 1.99406 A10 2.16605 -0.03121 0.00000 -0.07042 -0.07058 2.09547 A11 2.08569 0.04370 0.00000 0.09605 0.09585 2.18154 A12 2.03142 -0.01246 0.00000 -0.02545 -0.02534 2.00608 A13 2.12801 0.00615 0.00000 0.01496 0.01503 2.14304 A14 2.11434 -0.00371 0.00000 -0.00943 -0.00946 2.10488 A15 2.04067 -0.00243 0.00000 -0.00551 -0.00556 2.03511 A16 2.09934 0.00405 0.00000 0.00707 0.00698 2.10632 A17 2.09762 -0.00421 0.00000 -0.01020 -0.01015 2.08747 A18 2.08620 0.00015 0.00000 0.00313 0.00318 2.08938 A19 2.07895 -0.00456 0.00000 -0.01437 -0.01454 2.06441 A20 2.10496 0.00172 0.00000 0.00548 0.00556 2.11052 A21 2.09927 0.00284 0.00000 0.00889 0.00897 2.10824 A22 2.09177 0.00665 0.00000 0.01546 0.01540 2.10717 A23 2.09536 -0.00193 0.00000 -0.00345 -0.00342 2.09194 A24 2.09605 -0.00473 0.00000 -0.01201 -0.01198 2.08408 A25 2.13685 0.00016 0.00000 0.00231 0.00241 2.13926 A26 2.08541 0.00961 0.00000 0.02841 0.02834 2.11375 A27 2.06084 -0.00979 0.00000 -0.03086 -0.03094 2.02990 A28 1.92424 -0.00224 0.00000 -0.00654 -0.00653 1.91771 A29 1.93562 0.00036 0.00000 0.00079 0.00079 1.93641 A30 1.95481 0.00329 0.00000 0.01004 0.01004 1.96486 A31 1.84355 0.00095 0.00000 0.00293 0.00293 1.84648 A32 1.88499 -0.00010 0.00000 0.00026 0.00027 1.88525 A33 1.91672 -0.00244 0.00000 -0.00801 -0.00801 1.90870 A34 1.93026 -0.00219 0.00000 -0.00655 -0.00655 1.92371 A35 1.93439 -0.00082 0.00000 -0.00281 -0.00282 1.93157 A36 1.96420 0.00147 0.00000 0.00465 0.00466 1.96886 A37 1.87942 0.00141 0.00000 0.00400 0.00399 1.88341 A38 1.86216 0.00071 0.00000 0.00272 0.00273 1.86489 A39 1.88992 -0.00048 0.00000 -0.00173 -0.00172 1.88820 D1 2.84666 0.00383 0.00000 0.01394 0.01485 2.86151 D2 -1.10906 0.00070 0.00000 0.02587 0.02493 -1.08413 D3 -1.28635 0.00180 0.00000 0.00452 0.00535 -1.28100 D4 1.04112 -0.00133 0.00000 0.01644 0.01543 1.05655 D5 0.75180 0.00635 0.00000 0.02333 0.02436 0.77616 D6 3.07927 0.00322 0.00000 0.03526 0.03444 3.11371 D7 -3.02085 -0.00040 0.00000 -0.00216 -0.00217 -3.02303 D8 -0.93777 -0.00059 0.00000 -0.00322 -0.00322 -0.94099 D9 1.18148 -0.00077 0.00000 -0.00421 -0.00422 1.17727 D10 1.11641 -0.00027 0.00000 -0.00113 -0.00115 1.11525 D11 -3.08369 -0.00047 0.00000 -0.00219 -0.00220 -3.08589 D12 -0.96445 -0.00065 0.00000 -0.00318 -0.00319 -0.96764 D13 -0.88755 0.00094 0.00000 0.00375 0.00377 -0.88378 D14 1.19554 0.00074 0.00000 0.00269 0.00272 1.19826 D15 -2.96840 0.00057 0.00000 0.00170 0.00172 -2.96667 D16 2.61799 -0.01067 0.00000 -0.03551 -0.03478 2.58321 D17 -0.51484 -0.01413 0.00000 -0.06015 -0.05970 -0.57454 D18 0.30364 0.00337 0.00000 -0.02116 -0.02160 0.28204 D19 -2.82919 -0.00010 0.00000 -0.04579 -0.04653 -2.87572 D20 1.13009 -0.01369 0.00000 -0.05533 -0.05568 1.07441 D21 -3.11747 -0.01368 0.00000 -0.05525 -0.05560 3.11012 D22 -0.96935 -0.01421 0.00000 -0.05785 -0.05818 -1.02753 D23 -2.86277 0.01107 0.00000 0.03289 0.03323 -2.82954 D24 -0.82715 0.01108 0.00000 0.03297 0.03331 -0.79384 D25 1.32098 0.01054 0.00000 0.03038 0.03073 1.35170 D26 -3.12802 -0.00251 0.00000 -0.01650 -0.01533 3.13984 D27 -0.00672 -0.00233 0.00000 -0.01562 -0.01464 -0.02135 D28 0.00506 0.00112 0.00000 0.00800 0.00779 0.01285 D29 3.12637 0.00130 0.00000 0.00889 0.00848 3.13484 D30 3.13467 0.00200 0.00000 0.01470 0.01577 -3.13274 D31 -0.02150 0.00034 0.00000 0.00362 0.00430 -0.01720 D32 0.00118 -0.00109 0.00000 -0.00778 -0.00775 -0.00657 D33 3.12818 -0.00275 0.00000 -0.01886 -0.01922 3.10896 D34 -0.00636 -0.00032 0.00000 -0.00212 -0.00191 -0.00827 D35 3.12935 -0.00016 0.00000 -0.00122 -0.00121 3.12813 D36 -3.12848 -0.00047 0.00000 -0.00291 -0.00251 -3.13100 D37 0.00723 -0.00031 0.00000 -0.00202 -0.00182 0.00541 D38 0.00124 -0.00064 0.00000 -0.00451 -0.00460 -0.00336 D39 -3.14112 0.00000 0.00000 -0.00004 -0.00015 -3.14128 D40 -3.13451 -0.00078 0.00000 -0.00536 -0.00524 -3.13976 D41 0.00631 -0.00014 0.00000 -0.00089 -0.00080 0.00551 D42 0.00482 0.00070 0.00000 0.00478 0.00464 0.00946 D43 -3.13586 0.00094 0.00000 0.00664 0.00669 -3.12917 D44 -3.13601 0.00006 0.00000 0.00032 0.00021 -3.13580 D45 0.00650 0.00030 0.00000 0.00219 0.00226 0.00875 D46 -0.00613 0.00019 0.00000 0.00152 0.00174 -0.00439 D47 -3.13334 0.00167 0.00000 0.01199 0.01224 -3.12110 D48 3.13454 -0.00005 0.00000 -0.00034 -0.00030 3.13425 D49 0.00734 0.00144 0.00000 0.01012 0.01020 0.01754 Item Value Threshold Converged? Maximum Force 0.078423 0.000450 NO RMS Force 0.018470 0.000300 NO Maximum Displacement 0.668290 0.001800 NO RMS Displacement 0.182317 0.001200 NO Predicted change in Energy=-4.181574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130248 0.026887 -0.126961 2 7 0 0.057884 -0.031657 1.329253 3 6 0 1.391197 -0.044771 1.859082 4 6 0 1.657580 0.545021 3.090946 5 6 0 2.915001 0.563104 3.652946 6 6 0 3.978526 -0.021688 3.010014 7 6 0 3.753291 -0.626845 1.796436 8 6 0 2.495314 -0.635036 1.237044 9 1 0 2.394775 -1.150015 0.286464 10 1 0 4.579999 -1.111013 1.267172 11 1 0 4.979373 -0.009886 3.453151 12 1 0 3.068193 1.053074 4.619726 13 1 0 0.863446 1.038219 3.654080 14 6 0 -0.829714 0.924228 1.970039 15 1 0 -1.878346 0.666689 1.751261 16 1 0 -0.732458 0.878761 3.063502 17 1 0 -0.653479 1.964373 1.628210 18 6 0 -1.550319 -0.355472 -0.558569 19 1 0 -1.611432 -0.415496 -1.658744 20 1 0 -1.829801 -1.341067 -0.148926 21 1 0 -2.307299 0.378500 -0.235969 22 1 0 0.110684 1.045759 -0.500666 23 1 0 0.540752 -0.658629 -0.646792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469483 0.000000 3 C 2.502857 1.434787 0.000000 4 C 3.717488 2.448498 1.391511 0.000000 5 C 4.883520 3.730470 2.430934 1.377418 0.000000 6 C 5.169622 4.265734 2.831863 2.390502 1.373473 7 C 4.382772 3.772074 2.433562 2.727825 2.359097 8 C 3.031869 2.512695 1.398005 2.351868 2.729150 9 H 2.816337 2.792703 2.168377 3.358827 3.812954 10 H 5.042305 4.649557 3.414042 3.822189 3.356606 11 H 6.239133 5.360267 3.926485 3.387244 2.151713 12 H 5.814992 4.589751 3.411560 2.141289 1.094624 13 H 4.038130 2.682980 2.161807 1.091335 2.105852 14 C 2.385767 1.453325 2.425638 2.754426 4.121344 15 H 2.644411 2.101134 3.347793 3.783165 5.157840 16 H 3.356695 2.112136 2.610259 2.413383 3.708240 17 H 2.666130 2.139988 2.875876 3.081420 4.335570 18 C 1.532673 2.501009 3.820221 4.941706 6.206426 19 H 2.176228 3.444137 4.639862 5.845390 7.047007 20 H 2.181803 2.731835 4.010898 5.120148 6.371283 21 H 2.207956 2.865701 4.271683 5.178451 6.513844 22 H 1.111666 2.124198 2.897823 3.942500 5.034843 23 H 1.091053 2.128617 2.716520 4.082495 5.061368 6 7 8 9 10 6 C 0.000000 7 C 1.374670 0.000000 8 C 2.391554 1.376768 0.000000 9 H 3.346507 2.097448 1.085778 0.000000 10 H 2.141471 1.094525 2.138544 2.395519 0.000000 11 H 1.094626 2.151423 3.387106 4.243577 2.480017 12 H 2.138923 3.355958 3.823669 4.907571 4.267136 13 H 3.352901 3.817654 3.362267 4.298159 4.912158 14 C 5.009538 4.841477 3.744917 4.187390 5.822476 15 H 6.030031 5.778461 4.592147 4.868840 6.716010 16 H 4.796565 4.898393 4.005752 4.648382 5.950479 17 H 5.225829 5.114913 4.101809 4.559775 6.080924 18 C 6.588954 5.809300 4.435035 4.112073 6.440882 19 H 7.293834 6.384606 5.029826 4.513651 6.883207 20 H 6.742130 5.955288 4.596305 4.251247 6.568393 21 H 7.085771 6.470869 5.124658 4.971800 7.205065 22 H 5.331465 4.619834 3.395758 3.264669 5.267987 23 H 5.059270 4.036184 2.714721 2.133033 4.492597 11 12 13 14 15 11 H 0.000000 12 H 2.478586 0.000000 13 H 4.252029 2.406991 0.000000 14 C 6.067758 4.714990 2.390769 0.000000 15 H 7.098063 5.731112 3.358003 1.101735 0.000000 16 H 5.793664 4.110617 1.709128 1.098720 1.754996 17 H 6.241565 4.861120 2.694991 1.108967 1.788694 18 C 7.671389 7.080212 5.051242 2.924169 2.547102 19 H 8.350731 7.967107 6.038577 3.946393 3.587548 20 H 7.817407 7.243087 5.232345 3.259103 2.764805 21 H 8.176555 7.275215 5.061752 2.710637 2.053323 22 H 6.360125 5.913150 4.222396 2.646414 3.028384 23 H 6.077151 6.087209 4.634752 3.351331 3.655018 16 17 18 19 20 16 H 0.000000 17 H 1.801348 0.000000 18 C 3.913007 3.311798 0.000000 19 H 4.974667 4.169594 1.103505 0.000000 20 H 4.056044 3.932922 1.103320 1.784354 0.000000 21 H 3.690108 2.953858 1.102636 1.771709 1.786755 22 H 3.666343 2.441293 2.173875 2.538128 3.096149 23 H 4.213183 3.671779 2.114773 2.390618 2.516567 21 22 23 21 H 0.000000 22 H 2.522289 0.000000 23 H 3.058726 1.763873 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.061426 -0.746165 0.365259 2 7 0 1.153893 0.233488 -0.247967 3 6 0 -0.262760 0.035198 -0.136667 4 6 0 -1.117073 1.131644 -0.071422 5 6 0 -2.484734 1.006373 0.033887 6 6 0 -3.074247 -0.233626 0.070025 7 6 0 -2.264773 -1.342115 -0.005612 8 6 0 -0.897885 -1.209767 -0.103553 9 1 0 -0.329372 -2.131746 -0.178807 10 1 0 -2.708175 -2.342697 0.009106 11 1 0 -4.160718 -0.337753 0.153349 12 1 0 -3.106984 1.904910 0.094210 13 1 0 -0.718913 2.147676 -0.084066 14 6 0 1.596584 1.577059 0.085192 15 1 0 2.607136 1.749366 -0.318436 16 1 0 0.952917 2.331374 -0.387975 17 1 0 1.629151 1.755609 1.179206 18 6 0 3.498915 -0.630834 -0.153789 19 1 0 4.114061 -1.458140 0.239763 20 1 0 3.520796 -0.686054 -1.255509 21 1 0 3.990365 0.307143 0.153590 22 1 0 2.054550 -0.630574 1.470878 23 1 0 1.745212 -1.770127 0.160543 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2645006 0.8041452 0.6602345 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.0391957687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 3.90D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003861 -0.001907 0.006153 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.517871929 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0096 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 0.000969478 0.000926568 -0.005513182 2 7 0.011547256 0.001185619 0.000980979 3 6 -0.013289299 0.003119724 -0.007057572 4 6 -0.015718626 0.014428396 0.017834528 5 6 0.003002424 0.007459864 0.017728151 6 6 0.024664529 0.000267390 0.010807612 7 6 0.013737226 -0.008853069 -0.009047900 8 6 -0.009835961 -0.012009838 -0.023501222 9 1 -0.003775966 0.001223297 -0.001431514 10 1 -0.004515977 0.001906139 0.001083926 11 1 -0.004656516 0.000118587 -0.002103056 12 1 -0.002312317 -0.001904853 -0.004004909 13 1 0.008183734 -0.002680091 -0.002824057 14 6 -0.014386470 -0.001290086 0.007937422 15 1 0.006314525 0.001802742 0.000308046 16 1 -0.004682315 0.000756616 -0.008951785 17 1 0.000652625 -0.001921542 0.003067568 18 6 -0.006766093 -0.000866518 -0.002018919 19 1 0.001733670 0.000485291 0.004856841 20 1 0.001550540 0.004543597 -0.001359617 21 1 0.003584343 -0.004204981 -0.002431569 22 1 -0.000615370 -0.003213349 0.000559434 23 1 0.004614560 -0.001279503 0.005080795 ------------------------------------------------------------------- Cartesian Forces: Max 0.024664529 RMS 0.007829346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034557513 RMS 0.007573434 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-02 DEPred=-4.18D-02 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0147D+00 Trust test= 5.68D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00947 0.01028 0.01734 0.02420 Eigenvalues --- 0.02452 0.02773 0.02801 0.02814 0.02839 Eigenvalues --- 0.02859 0.02871 0.02873 0.02879 0.04127 Eigenvalues --- 0.05290 0.05539 0.05563 0.07127 0.07577 Eigenvalues --- 0.09426 0.12882 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.19620 0.21523 Eigenvalues --- 0.21934 0.21988 0.22160 0.23545 0.28607 Eigenvalues --- 0.28958 0.31791 0.31868 0.32050 0.32076 Eigenvalues --- 0.32109 0.32188 0.32243 0.32858 0.33158 Eigenvalues --- 0.33234 0.33263 0.33357 0.36241 0.38113 Eigenvalues --- 0.38134 0.46917 0.49658 0.50741 0.55074 Eigenvalues --- 0.56578 0.57075 0.68013 RFO step: Lambda=-1.99233933D-02 EMin= 2.89939448D-03 Quartic linear search produced a step of -0.07512. Iteration 1 RMS(Cart)= 0.14427394 RMS(Int)= 0.00495669 Iteration 2 RMS(Cart)= 0.00999582 RMS(Int)= 0.00044064 Iteration 3 RMS(Cart)= 0.00003047 RMS(Int)= 0.00044046 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77692 0.00003 -0.00177 0.01084 0.00907 2.78599 R2 2.89633 0.00018 0.00047 -0.00225 -0.00178 2.89456 R3 2.10075 -0.00327 0.00080 -0.01364 -0.01284 2.08790 R4 2.06179 0.00122 0.00362 -0.01841 -0.01479 2.04700 R5 2.71135 -0.00515 -0.00504 0.02123 0.01619 2.72754 R6 2.74639 0.00800 -0.00046 0.02103 0.02057 2.76696 R7 2.62958 0.02321 -0.00600 0.07471 0.06873 2.69831 R8 2.64185 0.01038 -0.00691 0.05927 0.05235 2.69420 R9 2.60294 0.01718 -0.00494 0.05826 0.05334 2.65628 R10 2.06233 -0.00862 0.00158 -0.03188 -0.03030 2.03203 R11 2.59549 0.02003 -0.00464 0.06060 0.05597 2.65146 R12 2.06854 -0.00471 0.00136 -0.02047 -0.01911 2.04943 R13 2.59775 0.01995 -0.00495 0.06177 0.05681 2.65456 R14 2.06854 -0.00511 0.00129 -0.02106 -0.01977 2.04877 R15 2.60171 0.01600 -0.00498 0.05552 0.05053 2.65224 R16 2.06835 -0.00478 0.00134 -0.02048 -0.01914 2.04921 R17 2.05182 0.00102 0.00260 -0.01298 -0.01038 2.04144 R18 2.08198 -0.00649 0.00165 -0.02729 -0.02564 2.05634 R19 2.07628 -0.00936 0.00239 -0.03955 -0.03716 2.03912 R20 2.09564 -0.00264 0.00081 -0.01196 -0.01115 2.08449 R21 2.08532 -0.00496 0.00164 -0.02323 -0.02159 2.06374 R22 2.08497 -0.00495 0.00165 -0.02323 -0.02158 2.06339 R23 2.08368 -0.00597 0.00153 -0.02522 -0.02368 2.06000 A1 1.96898 0.00680 0.00100 0.02195 0.02278 1.99176 A2 1.91973 -0.00034 -0.00073 0.01335 0.01222 1.93195 A3 1.94806 -0.00778 -0.00125 -0.05177 -0.05293 1.89513 A4 1.91218 -0.00192 0.00042 0.00460 0.00460 1.91678 A5 1.85345 0.00201 0.00071 0.00970 0.01063 1.86408 A6 1.85710 0.00098 -0.00018 0.00113 0.00087 1.85797 A7 2.07747 -0.02447 -0.01015 -0.04100 -0.05331 2.02416 A8 1.90979 0.00607 0.00631 0.00120 0.00737 1.91715 A9 1.99406 0.02046 0.00195 0.09325 0.09574 2.08980 A10 2.09547 0.02898 0.00530 0.06764 0.07288 2.16835 A11 2.18154 -0.03456 -0.00720 -0.07507 -0.08227 2.09927 A12 2.00608 0.00557 0.00190 0.00719 0.00907 2.01514 A13 2.14304 -0.00539 -0.00113 -0.01226 -0.01336 2.12968 A14 2.10488 0.00548 0.00071 0.01955 0.02024 2.12512 A15 2.03511 -0.00008 0.00042 -0.00718 -0.00678 2.02833 A16 2.10632 0.00135 -0.00052 0.01099 0.01050 2.11682 A17 2.08747 -0.00239 0.00076 -0.01700 -0.01625 2.07122 A18 2.08938 0.00104 -0.00024 0.00599 0.00574 2.09512 A19 2.06441 -0.00117 0.00109 -0.00931 -0.00822 2.05619 A20 2.11052 0.00052 -0.00042 0.00366 0.00324 2.11376 A21 2.10824 0.00064 -0.00067 0.00566 0.00499 2.11323 A22 2.10717 0.00117 -0.00116 0.01018 0.00899 2.11616 A23 2.09194 0.00099 0.00026 0.00470 0.00497 2.09691 A24 2.08408 -0.00216 0.00090 -0.01488 -0.01396 2.07012 A25 2.13926 -0.00152 -0.00018 -0.00668 -0.00690 2.13236 A26 2.11375 -0.00330 -0.00213 -0.00515 -0.00726 2.10649 A27 2.02990 0.00483 0.00232 0.01186 0.01420 2.04410 A28 1.91771 -0.00149 0.00049 -0.01190 -0.01136 1.90635 A29 1.93641 0.00412 -0.00006 0.02195 0.02184 1.95825 A30 1.96486 0.00064 -0.00075 0.00842 0.00760 1.97246 A31 1.84648 -0.00182 -0.00022 -0.01011 -0.01026 1.83622 A32 1.88525 0.00026 -0.00002 0.00035 0.00035 1.88560 A33 1.90870 -0.00197 0.00060 -0.01047 -0.01001 1.89870 A34 1.92371 -0.00232 0.00049 -0.01586 -0.01537 1.90834 A35 1.93157 -0.00053 0.00021 -0.00353 -0.00336 1.92821 A36 1.96886 0.00170 -0.00035 0.01158 0.01125 1.98010 A37 1.88341 0.00111 -0.00030 0.00531 0.00495 1.88835 A38 1.86489 0.00032 -0.00021 0.00217 0.00201 1.86691 A39 1.88820 -0.00021 0.00013 0.00062 0.00074 1.88894 D1 2.86151 -0.00751 -0.00112 -0.09290 -0.09350 2.76801 D2 -1.08413 0.00557 -0.00187 0.00960 0.00680 -1.07733 D3 -1.28100 -0.00548 -0.00040 -0.06178 -0.06137 -1.34237 D4 1.05655 0.00760 -0.00116 0.04072 0.03893 1.09548 D5 0.77616 -0.00931 -0.00183 -0.08398 -0.08497 0.69119 D6 3.11371 0.00377 -0.00259 0.01852 0.01533 3.12903 D7 -3.02303 0.00266 0.00016 0.03636 0.03654 -2.98649 D8 -0.94099 0.00221 0.00024 0.03058 0.03088 -0.91011 D9 1.17727 0.00274 0.00032 0.03691 0.03729 1.21455 D10 1.11525 -0.00022 0.00009 0.00054 0.00056 1.11581 D11 -3.08589 -0.00067 0.00017 -0.00524 -0.00510 -3.09099 D12 -0.96764 -0.00014 0.00024 0.00109 0.00130 -0.96633 D13 -0.88378 -0.00149 -0.00028 -0.00806 -0.00837 -0.89215 D14 1.19826 -0.00194 -0.00020 -0.01384 -0.01403 1.18423 D15 -2.96667 -0.00141 -0.00013 -0.00751 -0.00762 -2.97430 D16 2.58321 0.00316 0.00261 0.03133 0.03332 2.61654 D17 -0.57454 0.00250 0.00448 0.01267 0.01663 -0.55791 D18 0.28204 -0.00301 0.00162 -0.03250 -0.03035 0.25168 D19 -2.87572 -0.00366 0.00349 -0.05116 -0.04704 -2.92276 D20 1.07441 0.00308 0.00418 -0.07310 -0.07014 1.00428 D21 3.11012 0.00240 0.00418 -0.07965 -0.07680 3.03332 D22 -1.02753 0.00336 0.00437 -0.07087 -0.06768 -1.09521 D23 -2.82954 -0.00666 -0.00250 -0.04065 -0.04189 -2.87143 D24 -0.79384 -0.00734 -0.00250 -0.04720 -0.04855 -0.84239 D25 1.35170 -0.00637 -0.00231 -0.03842 -0.03943 1.31227 D26 3.13984 -0.00152 0.00115 -0.02737 -0.02700 3.11283 D27 -0.02135 -0.00113 0.00110 -0.02013 -0.01963 -0.04099 D28 0.01285 -0.00054 -0.00058 -0.00969 -0.01018 0.00266 D29 3.13484 -0.00014 -0.00064 -0.00245 -0.00281 3.13203 D30 -3.13274 0.00068 -0.00118 0.02124 0.01932 -3.11342 D31 -0.01720 0.00097 -0.00032 0.02272 0.02179 0.00459 D32 -0.00657 0.00027 0.00058 0.00398 0.00466 -0.00191 D33 3.10896 0.00056 0.00144 0.00546 0.00714 3.11610 D34 -0.00827 0.00049 0.00014 0.00967 0.00965 0.00138 D35 3.12813 0.00038 0.00009 0.00658 0.00663 3.13476 D36 -3.13100 0.00005 0.00019 0.00242 0.00237 -3.12863 D37 0.00541 -0.00006 0.00014 -0.00068 -0.00065 0.00476 D38 -0.00336 -0.00009 0.00035 -0.00315 -0.00278 -0.00614 D39 -3.14128 -0.00024 0.00001 -0.00526 -0.00522 3.13669 D40 -3.13976 0.00004 0.00039 0.00002 0.00034 -3.13942 D41 0.00551 -0.00011 0.00006 -0.00209 -0.00209 0.00342 D42 0.00946 -0.00012 -0.00035 -0.00226 -0.00257 0.00689 D43 -3.12917 -0.00023 -0.00050 -0.00290 -0.00348 -3.13265 D44 -3.13580 0.00003 -0.00002 -0.00016 -0.00014 -3.13594 D45 0.00875 -0.00007 -0.00017 -0.00081 -0.00105 0.00770 D46 -0.00439 0.00002 -0.00013 0.00174 0.00148 -0.00291 D47 -3.12110 -0.00015 -0.00092 0.00054 -0.00062 -3.12172 D48 3.13425 0.00013 0.00002 0.00241 0.00241 3.13666 D49 0.01754 -0.00004 -0.00077 0.00122 0.00031 0.01785 Item Value Threshold Converged? Maximum Force 0.034558 0.000450 NO RMS Force 0.007573 0.000300 NO Maximum Displacement 0.549969 0.001800 NO RMS Displacement 0.148533 0.001200 NO Predicted change in Energy=-1.139532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099679 0.074877 -0.071247 2 7 0 0.007536 0.063417 1.399085 3 6 0 1.347575 0.048457 1.935129 4 6 0 1.718930 0.628133 3.186095 5 6 0 3.033131 0.556931 3.679693 6 6 0 4.048005 -0.090687 2.959080 7 6 0 3.707192 -0.674573 1.727741 8 6 0 2.397550 -0.607018 1.227637 9 1 0 2.205262 -1.095121 0.283289 10 1 0 4.460102 -1.191855 1.143398 11 1 0 5.061706 -0.140010 3.340377 12 1 0 3.256578 1.021897 4.633656 13 1 0 1.009160 1.154237 3.799053 14 6 0 -0.996168 0.958824 1.977651 15 1 0 -1.985823 0.647607 1.649269 16 1 0 -1.023489 0.898960 3.054697 17 1 0 -0.854531 2.012581 1.683900 18 6 0 -1.447514 -0.420359 -0.604436 19 1 0 -1.389063 -0.529893 -1.689437 20 1 0 -1.693214 -1.394257 -0.176187 21 1 0 -2.272792 0.261131 -0.397523 22 1 0 0.113697 1.082785 -0.470410 23 1 0 0.658767 -0.583028 -0.477812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474281 0.000000 3 C 2.474022 1.443354 0.000000 4 C 3.771433 2.537947 1.427882 0.000000 5 C 4.910848 3.820857 2.478538 1.405643 0.000000 6 C 5.139415 4.333904 2.891394 2.448025 1.403090 7 C 4.276716 3.786831 2.476605 2.788731 2.404387 8 C 2.896245 2.488181 1.425707 2.412816 2.787709 9 H 2.609089 2.723456 2.184485 3.410632 3.866550 10 H 4.885856 4.633188 3.442824 3.872853 3.395187 11 H 6.190739 5.417991 3.975551 3.433365 2.171630 12 H 5.856400 4.683738 3.445856 2.148219 1.084512 13 H 4.168185 2.820104 2.193511 1.075303 2.113641 14 C 2.404794 1.464212 2.514698 2.990226 4.392461 15 H 2.616436 2.092213 3.398859 4.010911 5.414863 16 H 3.362152 2.121838 2.756580 2.758890 4.118710 17 H 2.721220 2.150238 2.961447 3.285725 4.606085 18 C 1.531733 2.522956 3.805483 5.049141 6.275750 19 H 2.155643 3.441145 4.578335 5.896733 7.040209 20 H 2.169959 2.738402 3.973094 5.199782 6.404161 21 H 2.205349 2.909775 4.312024 5.376881 6.698060 22 H 1.104871 2.131993 2.894633 4.019142 5.101271 23 H 1.083224 2.089195 2.587568 4.001883 4.921581 6 7 8 9 10 6 C 0.000000 7 C 1.404732 0.000000 8 C 2.447140 1.403506 0.000000 9 H 3.400655 2.125817 1.080284 0.000000 10 H 2.163122 1.084395 2.145519 2.415254 0.000000 11 H 1.084163 2.172800 3.432126 4.291538 2.508988 12 H 2.160649 3.394908 3.871984 4.951033 4.304773 13 H 3.389686 3.861898 3.412013 4.341760 4.946277 14 C 5.244842 4.985182 3.812048 4.163978 5.923874 15 H 6.218341 5.845061 4.578845 4.740064 6.722312 16 H 5.168036 5.159085 4.160484 4.699138 6.172062 17 H 5.484951 5.294529 4.200775 4.580596 6.229437 18 C 6.558053 5.663450 4.263315 3.819180 6.208870 19 H 7.166821 6.137577 4.780555 4.138877 6.532678 20 H 6.670142 5.771245 4.396000 3.936841 6.296473 21 H 7.165406 6.415021 5.020650 4.728202 7.058150 22 H 5.349506 4.564359 3.309801 3.112231 5.164262 23 H 4.851965 3.763740 2.435672 1.798099 4.177217 11 12 13 14 15 11 H 0.000000 12 H 2.506209 0.000000 13 H 4.278853 2.401034 0.000000 14 C 6.305735 5.014398 2.716070 0.000000 15 H 7.290257 6.043958 3.721313 1.088167 0.000000 16 H 6.179860 4.563682 2.179654 1.079055 1.721770 17 H 6.509948 5.155941 2.946858 1.103067 1.773182 18 C 7.616435 7.186528 5.282548 2.961930 2.551375 19 H 8.189228 7.998221 6.221840 3.977207 3.590207 20 H 7.718050 7.312511 5.440605 3.265253 2.754472 21 H 8.241824 7.514350 5.401861 2.785317 2.102635 22 H 6.363969 5.994405 4.362943 2.690756 3.015030 23 H 5.844715 5.954116 4.629518 3.338475 3.610096 16 17 18 19 20 16 H 0.000000 17 H 1.774200 0.000000 18 C 3.912755 3.392242 0.000000 19 H 4.968106 4.257851 1.092082 0.000000 20 H 4.018207 3.971128 1.091899 1.769057 0.000000 21 H 3.726313 3.067794 1.090104 1.753778 1.767827 22 H 3.708553 2.538314 2.171356 2.518938 3.080136 23 H 4.183885 3.701386 2.116345 2.380014 2.506170 21 22 23 21 H 0.000000 22 H 2.525027 0.000000 23 H 3.051736 1.752738 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.006104 -0.721990 0.389143 2 7 0 1.168356 0.328113 -0.218282 3 6 0 -0.258570 0.141698 -0.106922 4 6 0 -1.205296 1.208485 -0.039677 5 6 0 -2.589155 0.973321 0.034250 6 6 0 -3.106960 -0.330664 0.047058 7 6 0 -2.196561 -1.398079 -0.024151 8 6 0 -0.813381 -1.171593 -0.097269 9 1 0 -0.175238 -2.040325 -0.168610 10 1 0 -2.555969 -2.421180 -0.025373 11 1 0 -4.174605 -0.508835 0.108691 12 1 0 -3.259323 1.824185 0.089660 13 1 0 -0.897463 2.238753 -0.031649 14 6 0 1.751679 1.644682 0.046850 15 1 0 2.767191 1.671797 -0.343158 16 1 0 1.228603 2.434045 -0.470506 17 1 0 1.791879 1.890051 1.121529 18 6 0 3.431811 -0.785203 -0.167247 19 1 0 3.929930 -1.678738 0.215005 20 1 0 3.414159 -0.844698 -1.257381 21 1 0 4.046974 0.068425 0.117741 22 1 0 2.037309 -0.609671 1.487847 23 1 0 1.550034 -1.684536 0.191962 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0687898 0.7989390 0.6481109 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 506.4664155287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.83D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001612 0.000174 0.000690 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.521647979 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0104 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 -0.001719207 -0.001704253 -0.000243048 2 7 0.011980556 0.004606559 0.002191953 3 6 0.000809663 0.001513561 -0.000217897 4 6 0.003397930 -0.005335581 -0.009507295 5 6 -0.001744430 -0.006179372 -0.011444467 6 6 -0.011240553 0.000575661 -0.004070230 7 6 -0.008820706 0.005444154 0.006465021 8 6 0.002435803 0.002900779 0.009665891 9 1 0.000218814 -0.000976966 -0.000755285 10 1 0.001161772 -0.000826601 -0.001126610 11 1 0.000974688 -0.000025416 0.000357436 12 1 -0.000210112 0.000800489 0.001556576 13 1 -0.008004784 0.002783406 0.000889552 14 6 0.005804267 -0.001505282 -0.000771677 15 1 -0.001527000 -0.000757496 -0.002488243 16 1 0.004331998 -0.001130778 0.009654115 17 1 0.001255957 0.000758103 0.000511172 18 6 0.001428893 0.000217837 0.001335156 19 1 0.000640048 -0.000250195 -0.002399018 20 1 -0.000439491 -0.002169807 0.001010911 21 1 -0.001784722 0.001910933 0.000535550 22 1 -0.000260700 0.000696586 0.000658511 23 1 0.001311316 -0.001346322 -0.001808073 ------------------------------------------------------------------- Cartesian Forces: Max 0.011980556 RMS 0.004091814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022566462 RMS 0.005291924 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-03 DEPred=-1.14D-02 R= 3.31D-01 Trust test= 3.31D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00949 0.01054 0.01722 0.02252 Eigenvalues --- 0.02419 0.02773 0.02800 0.02814 0.02840 Eigenvalues --- 0.02860 0.02871 0.02873 0.02879 0.03997 Eigenvalues --- 0.05242 0.05497 0.05656 0.07001 0.07572 Eigenvalues --- 0.09673 0.13038 0.15814 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16143 0.21006 0.21791 Eigenvalues --- 0.21987 0.22029 0.22793 0.23430 0.28878 Eigenvalues --- 0.31703 0.31755 0.31938 0.32075 0.32105 Eigenvalues --- 0.32169 0.32242 0.32594 0.33104 0.33151 Eigenvalues --- 0.33233 0.33263 0.33831 0.37148 0.38084 Eigenvalues --- 0.44155 0.48822 0.50549 0.52888 0.56548 Eigenvalues --- 0.57062 0.58379 0.65250 RFO step: Lambda=-2.01133027D-03 EMin= 2.90061125D-03 Quartic linear search produced a step of -0.39268. Iteration 1 RMS(Cart)= 0.07030941 RMS(Int)= 0.00129143 Iteration 2 RMS(Cart)= 0.00232213 RMS(Int)= 0.00027822 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00027822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78599 0.00095 -0.00356 0.00269 -0.00087 2.78512 R2 2.89456 0.00006 0.00070 0.00003 0.00073 2.89528 R3 2.08790 0.00035 0.00504 -0.00380 0.00125 2.08915 R4 2.04700 0.00241 0.00581 0.00322 0.00903 2.05603 R5 2.72754 -0.02257 -0.00636 -0.02894 -0.03530 2.69224 R6 2.76696 -0.00565 -0.00808 -0.00007 -0.00815 2.75881 R7 2.69831 -0.01799 -0.02699 0.00177 -0.02520 2.67311 R8 2.69420 -0.01064 -0.02056 0.00080 -0.01973 2.67447 R9 2.65628 -0.01063 -0.02094 0.00462 -0.01633 2.63995 R10 2.03203 0.00715 0.01190 0.00129 0.01319 2.04522 R11 2.65146 -0.00908 -0.02198 0.00812 -0.01388 2.63757 R12 2.04943 0.00167 0.00750 -0.00345 0.00405 2.05348 R13 2.65456 -0.00883 -0.02231 0.00844 -0.01389 2.64067 R14 2.04877 0.00104 0.00776 -0.00493 0.00284 2.05161 R15 2.65224 -0.01083 -0.01984 0.00349 -0.01634 2.63590 R16 2.04921 0.00181 0.00752 -0.00327 0.00425 2.05345 R17 2.04144 0.00106 0.00408 0.00118 0.00526 2.04670 R18 2.05634 0.00236 0.01007 -0.00459 0.00548 2.06182 R19 2.03912 0.00959 0.01459 0.00432 0.01891 2.05803 R20 2.08449 0.00075 0.00438 -0.00234 0.00204 2.08653 R21 2.06374 0.00244 0.00848 -0.00265 0.00583 2.06956 R22 2.06339 0.00243 0.00847 -0.00267 0.00581 2.06920 R23 2.06000 0.00265 0.00930 -0.00339 0.00591 2.06591 A1 1.99176 -0.00069 -0.00895 0.00865 -0.00025 1.99152 A2 1.93195 -0.00049 -0.00480 -0.00092 -0.00557 1.92639 A3 1.89513 0.00111 0.02078 -0.01540 0.00535 1.90048 A4 1.91678 0.00056 -0.00181 0.00077 -0.00089 1.91589 A5 1.86408 -0.00048 -0.00417 0.00422 -0.00005 1.86403 A6 1.85797 0.00005 -0.00034 0.00219 0.00189 1.85985 A7 2.02416 0.00924 0.02093 -0.00382 0.01834 2.04250 A8 1.91715 0.01011 -0.00289 0.03863 0.03597 1.95312 A9 2.08980 -0.01920 -0.03759 -0.01235 -0.05043 2.03937 A10 2.16835 -0.02086 -0.02862 -0.00833 -0.03701 2.13134 A11 2.09927 0.01423 0.03231 -0.01338 0.01879 2.11806 A12 2.01514 0.00661 -0.00356 0.02091 0.01735 2.03249 A13 2.12968 -0.00238 0.00525 -0.01403 -0.00876 2.12092 A14 2.12512 -0.00351 -0.00795 -0.00366 -0.01161 2.11350 A15 2.02833 0.00590 0.00266 0.01773 0.02039 2.04872 A16 2.11682 -0.00054 -0.00412 0.00255 -0.00160 2.11522 A17 2.07122 -0.00031 0.00638 -0.00738 -0.00099 2.07024 A18 2.09512 0.00084 -0.00225 0.00483 0.00259 2.09771 A19 2.05619 0.00092 0.00323 0.00140 0.00459 2.06078 A20 2.11376 -0.00047 -0.00127 -0.00094 -0.00219 2.11156 A21 2.11323 -0.00046 -0.00196 -0.00046 -0.00240 2.11083 A22 2.11616 -0.00060 -0.00353 0.00213 -0.00140 2.11476 A23 2.09691 0.00047 -0.00195 0.00316 0.00120 2.09811 A24 2.07012 0.00013 0.00548 -0.00529 0.00019 2.07030 A25 2.13236 -0.00401 0.00271 -0.01298 -0.01023 2.12214 A26 2.10649 0.00254 0.00285 0.00123 0.00405 2.11054 A27 2.04410 0.00146 -0.00558 0.01162 0.00600 2.05010 A28 1.90635 -0.00011 0.00446 -0.00076 0.00369 1.91005 A29 1.95825 -0.00518 -0.00858 -0.01089 -0.01953 1.93873 A30 1.97246 -0.00002 -0.00298 0.00008 -0.00296 1.96949 A31 1.83622 0.00382 0.00403 0.01314 0.01717 1.85339 A32 1.88560 0.00091 -0.00014 0.00646 0.00631 1.89192 A33 1.89870 0.00107 0.00393 -0.00642 -0.00260 1.89610 A34 1.90834 -0.00063 0.00604 -0.00835 -0.00231 1.90602 A35 1.92821 0.00002 0.00132 -0.00099 0.00034 1.92856 A36 1.98010 -0.00029 -0.00442 0.00342 -0.00100 1.97910 A37 1.88835 0.00025 -0.00194 0.00249 0.00057 1.88892 A38 1.86691 0.00044 -0.00079 0.00196 0.00115 1.86805 A39 1.88894 0.00025 -0.00029 0.00166 0.00137 1.89031 D1 2.76801 0.00388 0.03671 -0.00985 0.02637 2.79437 D2 -1.07733 -0.00422 -0.00267 0.01175 0.00973 -1.06760 D3 -1.34237 0.00371 0.02410 -0.00294 0.02056 -1.32181 D4 1.09548 -0.00439 -0.01528 0.01866 0.00392 1.09940 D5 0.69119 0.00415 0.03337 -0.00990 0.02283 0.71402 D6 3.12903 -0.00395 -0.00602 0.01169 0.00620 3.13523 D7 -2.98649 -0.00040 -0.01435 0.00846 -0.00589 -2.99238 D8 -0.91011 -0.00047 -0.01213 0.00573 -0.00642 -0.91652 D9 1.21455 -0.00032 -0.01464 0.00957 -0.00509 1.20946 D10 1.11581 0.00033 -0.00022 0.00257 0.00238 1.11819 D11 -3.09099 0.00026 0.00200 -0.00016 0.00185 -3.08914 D12 -0.96633 0.00040 -0.00051 0.00368 0.00318 -0.96316 D13 -0.89215 0.00025 0.00329 -0.00267 0.00063 -0.89152 D14 1.18423 0.00018 0.00551 -0.00540 0.00010 1.18433 D15 -2.97430 0.00032 0.00299 -0.00156 0.00143 -2.97287 D16 2.61654 0.00109 -0.01309 -0.03096 -0.04407 2.57246 D17 -0.55791 0.00024 -0.00653 -0.06147 -0.06781 -0.62573 D18 0.25168 -0.00389 0.01192 -0.07660 -0.06486 0.18682 D19 -2.92276 -0.00475 0.01847 -0.10711 -0.08860 -3.01137 D20 1.00428 -0.00285 0.02754 -0.02724 0.00102 1.00530 D21 3.03332 -0.00128 0.03016 -0.01798 0.01285 3.04616 D22 -1.09521 -0.00392 0.02658 -0.03495 -0.00763 -1.10284 D23 -2.87143 0.00249 0.01645 0.00041 0.01615 -2.85528 D24 -0.84239 0.00407 0.01906 0.00967 0.02798 -0.81441 D25 1.31227 0.00143 0.01548 -0.00730 0.00750 1.31977 D26 3.11283 -0.00054 0.01060 -0.02795 -0.01676 3.09607 D27 -0.04099 -0.00044 0.00771 -0.02314 -0.01500 -0.05599 D28 0.00266 0.00012 0.00400 0.00179 0.00579 0.00845 D29 3.13203 0.00022 0.00110 0.00659 0.00755 3.13958 D30 -3.11342 0.00110 -0.00759 0.02416 0.01725 -3.09617 D31 0.00459 0.00070 -0.00856 0.01730 0.00931 0.01390 D32 -0.00191 -0.00021 -0.00183 -0.00424 -0.00621 -0.00812 D33 3.11610 -0.00061 -0.00280 -0.01110 -0.01415 3.10195 D34 0.00138 0.00006 -0.00379 0.00227 -0.00139 -0.00001 D35 3.13476 0.00004 -0.00260 0.00236 -0.00023 3.13453 D36 -3.12863 0.00002 -0.00093 -0.00216 -0.00289 -3.13151 D37 0.00476 0.00000 0.00025 -0.00207 -0.00172 0.00303 D38 -0.00614 -0.00013 0.00109 -0.00386 -0.00281 -0.00895 D39 3.13669 -0.00003 0.00205 -0.00156 0.00045 3.13714 D40 -3.13942 -0.00011 -0.00013 -0.00390 -0.00398 3.13979 D41 0.00342 -0.00001 0.00082 -0.00159 -0.00072 0.00270 D42 0.00689 0.00004 0.00101 0.00144 0.00240 0.00929 D43 -3.13265 0.00017 0.00137 0.00307 0.00449 -3.12816 D44 -3.13594 -0.00006 0.00005 -0.00087 -0.00086 -3.13680 D45 0.00770 0.00007 0.00041 0.00076 0.00124 0.00894 D46 -0.00291 0.00013 -0.00058 0.00272 0.00224 -0.00068 D47 -3.12172 0.00051 0.00024 0.00947 0.00993 -3.11179 D48 3.13666 0.00000 -0.00095 0.00112 0.00018 3.13684 D49 0.01785 0.00038 -0.00012 0.00787 0.00787 0.02572 Item Value Threshold Converged? Maximum Force 0.022566 0.000450 NO RMS Force 0.005292 0.000300 NO Maximum Displacement 0.277421 0.001800 NO RMS Displacement 0.071308 0.001200 NO Predicted change in Energy=-3.195620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102063 0.083176 -0.102384 2 7 0 0.039544 0.044052 1.364096 3 6 0 1.364923 0.040180 1.886635 4 6 0 1.689373 0.654837 3.118657 5 6 0 2.981972 0.597421 3.645443 6 6 0 4.007084 -0.070994 2.974274 7 6 0 3.702171 -0.693490 1.760930 8 6 0 2.414844 -0.641540 1.226401 9 1 0 2.238334 -1.168697 0.296896 10 1 0 4.470825 -1.234225 1.215433 11 1 0 5.011388 -0.109997 3.384785 12 1 0 3.180467 1.091988 4.592451 13 1 0 0.944333 1.197536 3.685868 14 6 0 -0.928412 0.912069 2.028110 15 1 0 -1.938466 0.616909 1.739839 16 1 0 -0.876684 0.800772 3.110237 17 1 0 -0.791618 1.978331 1.776095 18 6 0 -1.467354 -0.389706 -0.612040 19 1 0 -1.435080 -0.473894 -1.703488 20 1 0 -1.710522 -1.374459 -0.199611 21 1 0 -2.283113 0.295866 -0.367744 22 1 0 0.107221 1.100075 -0.482272 23 1 0 0.643751 -0.573174 -0.545914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473821 0.000000 3 C 2.471861 1.424673 0.000000 4 C 3.729764 2.484648 1.414548 0.000000 5 C 4.880771 3.764125 2.453317 1.397001 0.000000 6 C 5.135628 4.283372 2.859428 2.432994 1.395744 7 C 4.306663 3.757164 2.452917 2.777187 2.395105 8 C 2.936955 2.476095 1.415269 2.405729 2.776404 9 H 2.684039 2.728434 2.179794 3.404257 3.858100 10 H 4.937964 4.614362 3.423631 3.863585 3.387707 11 H 6.192338 5.368999 3.945087 3.419296 2.164928 12 H 5.816716 4.624483 3.424023 2.141619 1.086657 13 H 4.085046 2.745868 2.180277 1.082283 2.124558 14 C 2.430827 1.459900 2.457558 2.847499 4.243332 15 H 2.655378 2.093292 3.356567 3.881210 5.276591 16 H 3.381703 2.112133 2.664677 2.570217 3.900900 17 H 2.756045 2.145230 2.901606 3.115995 4.431857 18 C 1.532118 2.522697 3.801312 4.997408 6.236752 19 H 2.156570 3.442798 4.581842 5.855708 7.019196 20 H 2.172853 2.742277 3.976429 5.166065 6.379047 21 H 2.207404 2.908164 4.296018 5.297593 6.627045 22 H 1.105530 2.128107 2.883906 3.958298 5.055184 23 H 1.088004 2.096228 2.610285 4.003800 4.940145 6 7 8 9 10 6 C 0.000000 7 C 1.397382 0.000000 8 C 2.432244 1.394859 0.000000 9 H 3.391428 2.124156 1.083065 0.000000 10 H 2.159093 1.086641 2.139732 2.414958 0.000000 11 H 1.085665 2.165968 3.418070 4.283192 2.502436 12 H 2.157388 3.387864 3.862848 4.944705 4.298900 13 H 3.390572 3.858373 3.404935 4.331123 4.944963 14 C 5.120620 4.908310 3.772770 4.165929 5.866752 15 H 6.111186 5.790888 4.560550 4.766144 6.691839 16 H 4.962827 5.001936 4.057494 4.636489 6.027217 17 H 5.353775 5.228097 4.176995 4.612204 6.190974 18 C 6.552304 5.696249 4.302876 3.894240 6.270154 19 H 7.187553 6.200142 4.840895 4.240077 6.631584 20 H 6.668101 5.796955 4.425983 3.985262 6.342796 21 H 7.132338 6.429130 5.048845 4.798976 7.103753 22 H 5.341164 4.601358 3.358260 3.208748 5.231844 23 H 4.894477 3.832746 2.506500 1.899386 4.264484 11 12 13 14 15 11 H 0.000000 12 H 2.501099 0.000000 13 H 4.282667 2.415228 0.000000 14 C 6.177896 4.846761 2.517305 0.000000 15 H 7.178768 5.879334 3.526285 1.091068 0.000000 16 H 5.964417 4.329231 1.950609 1.089064 1.743323 17 H 6.373687 4.949235 2.696368 1.104147 1.780462 18 C 7.617542 7.133329 5.177604 2.992569 2.601260 19 H 8.220699 7.962041 6.123760 4.012783 3.646882 20 H 7.722100 7.277980 5.362868 3.286738 2.789080 21 H 8.213157 7.422133 5.259390 2.820468 2.159573 22 H 6.361545 5.932767 4.252487 2.722113 3.058768 23 H 5.894165 5.967452 4.597145 3.362029 3.648124 16 17 18 19 20 16 H 0.000000 17 H 1.781521 0.000000 18 C 3.952401 3.430365 0.000000 19 H 5.010840 4.305223 1.095166 0.000000 20 H 4.047469 3.998625 1.094973 1.774410 0.000000 21 H 3.785409 3.106653 1.093231 1.759518 1.773729 22 H 3.736813 2.584467 2.171537 2.519412 3.083407 23 H 4.191287 3.736601 2.120093 2.381464 2.510893 21 22 23 21 H 0.000000 22 H 2.524592 0.000000 23 H 3.058351 1.758316 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.024046 -0.717289 0.409391 2 7 0 1.151205 0.291467 -0.217274 3 6 0 -0.254783 0.098111 -0.092761 4 6 0 -1.158330 1.183011 -0.005920 5 6 0 -2.538853 0.980090 0.061851 6 6 0 -3.082162 -0.305475 0.046440 7 6 0 -2.205034 -1.388998 -0.050000 8 6 0 -0.825128 -1.196905 -0.117754 9 1 0 -0.202694 -2.077352 -0.219834 10 1 0 -2.591175 -2.404344 -0.077507 11 1 0 -4.155349 -0.459398 0.103410 12 1 0 -3.189445 1.847458 0.134135 13 1 0 -0.803570 2.205165 0.020227 14 6 0 1.651007 1.647604 -0.011375 15 1 0 2.663326 1.726016 -0.410739 16 1 0 1.051459 2.373393 -0.558945 17 1 0 1.672818 1.939362 1.053304 18 6 0 3.453124 -0.737899 -0.142602 19 1 0 3.983409 -1.606199 0.262664 20 1 0 3.441336 -0.822618 -1.234229 21 1 0 4.035336 0.147301 0.126851 22 1 0 2.048587 -0.577295 1.505747 23 1 0 1.604201 -1.705263 0.232214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0992355 0.8100500 0.6571117 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 509.1319346405 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.60D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001925 -0.000230 -0.002281 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.525553006 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.001261755 -0.000670547 0.000064274 2 7 0.005555901 0.003715136 0.000692175 3 6 -0.002477444 -0.001233265 0.000096653 4 6 0.001433343 0.000212582 -0.001467138 5 6 0.000205094 -0.001948171 -0.002801739 6 6 -0.002792937 0.000301655 -0.000525881 7 6 -0.002483477 0.001536279 0.001157029 8 6 0.000930633 -0.000072951 0.002023915 9 1 -0.000829878 0.000143922 -0.000285366 10 1 0.000410676 -0.000126317 -0.000141363 11 1 0.000168442 0.000001531 0.000089489 12 1 0.000141784 0.000129113 0.000404678 13 1 -0.000392882 0.000542094 -0.000879980 14 6 -0.000290016 -0.002284397 -0.000279794 15 1 -0.000496237 0.000385189 -0.001555333 16 1 0.000398429 -0.001090921 0.000657714 17 1 0.000490526 0.000429177 0.000868834 18 6 0.000408910 -0.000340946 0.000809867 19 1 0.000201248 -0.000065654 -0.000364651 20 1 -0.000093001 -0.000312292 0.000160251 21 1 -0.000254725 0.000667559 0.000494981 22 1 -0.000244819 0.000079180 0.000212278 23 1 0.001272185 0.000002045 0.000569105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555901 RMS 0.001271046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006143435 RMS 0.001063967 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.91D-03 DEPred=-3.20D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6294D-01 Trust test= 1.22D+00 RLast= 1.88D-01 DXMaxT set to 5.63D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00943 0.01037 0.01382 0.02210 Eigenvalues --- 0.02494 0.02770 0.02800 0.02820 0.02839 Eigenvalues --- 0.02860 0.02871 0.02873 0.02879 0.04014 Eigenvalues --- 0.05250 0.05490 0.05672 0.07125 0.07591 Eigenvalues --- 0.09649 0.13012 0.15723 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16043 0.16095 0.21583 0.21854 Eigenvalues --- 0.21982 0.22055 0.22745 0.24525 0.28894 Eigenvalues --- 0.31716 0.31798 0.31980 0.32075 0.32106 Eigenvalues --- 0.32190 0.32242 0.32562 0.33110 0.33164 Eigenvalues --- 0.33234 0.33260 0.33945 0.36946 0.38167 Eigenvalues --- 0.44464 0.48490 0.50531 0.51762 0.55848 Eigenvalues --- 0.56677 0.57102 0.68188 RFO step: Lambda=-1.67295570D-03 EMin= 2.90132815D-03 Quartic linear search produced a step of 0.14158. Iteration 1 RMS(Cart)= 0.08109076 RMS(Int)= 0.00287108 Iteration 2 RMS(Cart)= 0.00361863 RMS(Int)= 0.00009515 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00009492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78512 -0.00196 -0.00012 -0.00569 -0.00581 2.77931 R2 2.89528 -0.00058 0.00010 -0.00254 -0.00244 2.89284 R3 2.08915 -0.00005 0.00018 -0.00068 -0.00050 2.08865 R4 2.05603 0.00064 0.00128 0.00171 0.00299 2.05902 R5 2.69224 -0.00614 -0.00500 -0.01732 -0.02232 2.66992 R6 2.75881 -0.00173 -0.00115 -0.00528 -0.00644 2.75237 R7 2.67311 -0.00308 -0.00357 -0.00528 -0.00884 2.66426 R8 2.67447 -0.00261 -0.00279 -0.00424 -0.00703 2.66744 R9 2.63995 -0.00198 -0.00231 -0.00281 -0.00512 2.63482 R10 2.04522 0.00008 0.00187 -0.00006 0.00181 2.04703 R11 2.63757 -0.00274 -0.00197 -0.00415 -0.00612 2.63146 R12 2.05348 0.00044 0.00057 0.00096 0.00154 2.05502 R13 2.64067 -0.00205 -0.00197 -0.00260 -0.00457 2.63610 R14 2.05161 0.00019 0.00040 -0.00003 0.00037 2.05198 R15 2.63590 -0.00272 -0.00231 -0.00445 -0.00677 2.62914 R16 2.05345 0.00042 0.00060 0.00093 0.00153 2.05499 R17 2.04670 0.00031 0.00074 0.00056 0.00130 2.04800 R18 2.06182 0.00077 0.00078 0.00206 0.00284 2.06466 R19 2.05803 0.00078 0.00268 0.00259 0.00526 2.06330 R20 2.08653 0.00028 0.00029 0.00065 0.00094 2.08748 R21 2.06956 0.00037 0.00083 0.00076 0.00158 2.07115 R22 2.06920 0.00036 0.00082 0.00072 0.00154 2.07074 R23 2.06591 0.00072 0.00084 0.00201 0.00284 2.06875 A1 1.99152 -0.00152 -0.00003 -0.00898 -0.00902 1.98249 A2 1.92639 0.00047 -0.00079 -0.00018 -0.00098 1.92541 A3 1.90048 -0.00036 0.00076 -0.00573 -0.00493 1.89555 A4 1.91589 0.00041 -0.00013 0.00159 0.00143 1.91732 A5 1.86403 0.00130 -0.00001 0.01181 0.01178 1.87581 A6 1.85985 -0.00022 0.00027 0.00253 0.00276 1.86261 A7 2.04250 -0.00072 0.00260 0.00960 0.01175 2.05425 A8 1.95312 0.00075 0.00509 0.01418 0.01885 1.97197 A9 2.03937 0.00069 -0.00714 0.01250 0.00471 2.04408 A10 2.13134 0.00028 -0.00524 -0.00062 -0.00587 2.12547 A11 2.11806 -0.00123 0.00266 -0.00463 -0.00199 2.11607 A12 2.03249 0.00096 0.00246 0.00570 0.00814 2.04063 A13 2.12092 -0.00064 -0.00124 -0.00399 -0.00524 2.11568 A14 2.11350 -0.00047 -0.00164 -0.00464 -0.00629 2.10722 A15 2.04872 0.00111 0.00289 0.00857 0.01145 2.06017 A16 2.11522 0.00004 -0.00023 0.00068 0.00044 2.11565 A17 2.07024 0.00006 -0.00014 -0.00029 -0.00043 2.06981 A18 2.09771 -0.00010 0.00037 -0.00041 -0.00004 2.09767 A19 2.06078 0.00020 0.00065 0.00093 0.00156 2.06234 A20 2.11156 -0.00012 -0.00031 -0.00068 -0.00098 2.11058 A21 2.11083 -0.00008 -0.00034 -0.00023 -0.00057 2.11027 A22 2.11476 -0.00008 -0.00020 0.00013 -0.00007 2.11469 A23 2.09811 -0.00011 0.00017 -0.00080 -0.00063 2.09748 A24 2.07030 0.00019 0.00003 0.00066 0.00069 2.07100 A25 2.12214 -0.00047 -0.00145 -0.00332 -0.00477 2.11736 A26 2.11054 -0.00062 0.00057 -0.00406 -0.00349 2.10705 A27 2.05010 0.00108 0.00085 0.00728 0.00812 2.05822 A28 1.91005 -0.00039 0.00052 -0.00242 -0.00189 1.90815 A29 1.93873 -0.00136 -0.00276 -0.01114 -0.01393 1.92480 A30 1.96949 0.00060 -0.00042 0.00434 0.00390 1.97339 A31 1.85339 0.00100 0.00243 0.00924 0.01167 1.86506 A32 1.89192 -0.00002 0.00089 0.00078 0.00167 1.89359 A33 1.89610 0.00022 -0.00037 -0.00021 -0.00061 1.89548 A34 1.90602 -0.00011 -0.00033 -0.00090 -0.00123 1.90479 A35 1.92856 0.00014 0.00005 0.00077 0.00082 1.92938 A36 1.97910 -0.00065 -0.00014 -0.00499 -0.00514 1.97396 A37 1.88892 0.00005 0.00008 0.00155 0.00163 1.89055 A38 1.86805 0.00040 0.00016 0.00336 0.00352 1.87157 A39 1.89031 0.00020 0.00019 0.00056 0.00075 1.89106 D1 2.79437 -0.00065 0.00373 -0.04041 -0.03683 2.75754 D2 -1.06760 0.00054 0.00138 0.00894 0.01048 -1.05712 D3 -1.32181 -0.00087 0.00291 -0.04519 -0.04243 -1.36424 D4 1.09940 0.00032 0.00056 0.00416 0.00488 1.10428 D5 0.71402 -0.00107 0.00323 -0.04560 -0.04254 0.67148 D6 3.13523 0.00011 0.00088 0.00375 0.00477 3.14000 D7 -2.99238 0.00007 -0.00083 -0.00631 -0.00713 -2.99951 D8 -0.91652 0.00016 -0.00091 -0.00450 -0.00539 -0.92192 D9 1.20946 0.00006 -0.00072 -0.00673 -0.00744 1.20202 D10 1.11819 0.00025 0.00034 -0.00065 -0.00030 1.11789 D11 -3.08914 0.00033 0.00026 0.00116 0.00143 -3.08771 D12 -0.96316 0.00024 0.00045 -0.00107 -0.00061 -0.96377 D13 -0.89152 -0.00040 0.00009 -0.01078 -0.01072 -0.90223 D14 1.18433 -0.00032 0.00001 -0.00897 -0.00898 1.17535 D15 -2.97287 -0.00041 0.00020 -0.01120 -0.01103 -2.98389 D16 2.57246 -0.00111 -0.00624 -0.08056 -0.08687 2.48559 D17 -0.62573 -0.00084 -0.00960 -0.07038 -0.08004 -0.70576 D18 0.18682 -0.00234 -0.00918 -0.13298 -0.14210 0.04472 D19 -3.01137 -0.00207 -0.01254 -0.12279 -0.13527 3.13655 D20 1.00530 -0.00125 0.00014 -0.11490 -0.11476 0.89054 D21 3.04616 -0.00108 0.00182 -0.11167 -0.10986 2.93630 D22 -1.10284 -0.00136 -0.00108 -0.11707 -0.11814 -1.22097 D23 -2.85528 -0.00070 0.00229 -0.06694 -0.06466 -2.91994 D24 -0.81441 -0.00052 0.00396 -0.06371 -0.05976 -0.87417 D25 1.31977 -0.00080 0.00106 -0.06911 -0.06803 1.25174 D26 3.09607 -0.00015 -0.00237 -0.00407 -0.00640 3.08967 D27 -0.05599 -0.00031 -0.00212 -0.01125 -0.01332 -0.06931 D28 0.00845 -0.00034 0.00082 -0.01348 -0.01266 -0.00421 D29 3.13958 -0.00050 0.00107 -0.02066 -0.01959 3.11999 D30 -3.09617 0.00002 0.00244 0.00076 0.00325 -3.09292 D31 0.01390 -0.00002 0.00132 -0.00290 -0.00152 0.01238 D32 -0.00812 0.00025 -0.00088 0.01022 0.00935 0.00123 D33 3.10195 0.00022 -0.00200 0.00657 0.00458 3.10653 D34 -0.00001 0.00018 -0.00020 0.00706 0.00684 0.00683 D35 3.13453 0.00008 -0.00003 0.00304 0.00298 3.13752 D36 -3.13151 0.00035 -0.00041 0.01406 0.01368 -3.11783 D37 0.00303 0.00025 -0.00024 0.01004 0.00983 0.01286 D38 -0.00895 0.00009 -0.00040 0.00326 0.00285 -0.00611 D39 3.13714 -0.00006 0.00006 -0.00220 -0.00214 3.13500 D40 3.13979 0.00019 -0.00056 0.00733 0.00677 -3.13663 D41 0.00270 0.00004 -0.00010 0.00188 0.00178 0.00448 D42 0.00929 -0.00017 0.00034 -0.00653 -0.00618 0.00311 D43 -3.12816 -0.00013 0.00064 -0.00482 -0.00416 -3.13232 D44 -3.13680 -0.00003 -0.00012 -0.00107 -0.00120 -3.13800 D45 0.00894 0.00001 0.00017 0.00063 0.00082 0.00976 D46 -0.00068 -0.00001 0.00032 -0.00042 -0.00008 -0.00075 D47 -3.11179 0.00006 0.00141 0.00330 0.00475 -3.10704 D48 3.13684 -0.00004 0.00003 -0.00210 -0.00208 3.13476 D49 0.02572 0.00002 0.00111 0.00162 0.00276 0.02848 Item Value Threshold Converged? Maximum Force 0.006143 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.366337 0.001800 NO RMS Displacement 0.081505 0.001200 NO Predicted change in Energy=-1.086436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095072 0.137381 -0.114964 2 7 0 0.058550 0.063216 1.345857 3 6 0 1.371172 0.050291 1.868384 4 6 0 1.701927 0.723966 3.061904 5 6 0 2.986374 0.653012 3.599681 6 6 0 3.991619 -0.079264 2.973319 7 6 0 3.678252 -0.750341 1.791209 8 6 0 2.399465 -0.690183 1.246469 9 1 0 2.204922 -1.257974 0.344088 10 1 0 4.435986 -1.338974 1.279444 11 1 0 4.991958 -0.126338 3.393087 12 1 0 3.195641 1.192627 4.520339 13 1 0 0.965644 1.326548 3.579778 14 6 0 -0.933700 0.852309 2.062895 15 1 0 -1.931153 0.598895 1.696049 16 1 0 -0.915717 0.606915 3.126659 17 1 0 -0.784896 1.941030 1.949830 18 6 0 -1.446909 -0.377628 -0.615697 19 1 0 -1.429675 -0.426398 -1.710479 20 1 0 -1.642120 -1.384199 -0.229099 21 1 0 -2.284167 0.268523 -0.332969 22 1 0 0.065283 1.173207 -0.465624 23 1 0 0.679535 -0.473584 -0.577463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470748 0.000000 3 C 2.468021 1.412862 0.000000 4 C 3.696725 2.466191 1.409868 0.000000 5 C 4.853841 3.741622 2.443264 1.394289 0.000000 6 C 5.126936 4.258869 2.846824 2.428110 1.392507 7 C 4.319667 3.736637 2.443274 2.773826 2.391373 8 C 2.959912 2.461173 1.411548 2.404617 2.772407 9 H 2.729051 2.712194 2.174897 3.401120 3.855051 10 H 4.965329 4.597009 3.416137 3.861084 3.384211 11 H 6.184970 5.344679 3.932685 3.414236 2.161581 12 H 5.781727 4.603721 3.415623 2.139593 1.087469 13 H 4.023724 2.721990 2.173052 1.083241 2.130117 14 C 2.440796 1.456493 2.448163 2.821528 4.215259 15 H 2.619915 2.090097 3.352017 3.883359 5.273407 16 H 3.376690 2.101442 2.668885 2.621060 3.930927 17 H 2.827080 2.145314 2.868825 2.983663 4.313175 18 C 1.530827 2.511661 3.780920 4.965222 6.203678 19 H 2.155152 3.434491 4.569490 5.822879 6.990309 20 H 2.172922 2.732723 3.941716 5.143706 6.342928 21 H 2.203829 2.889452 4.272597 5.255620 6.587273 22 H 1.105265 2.124521 2.900669 3.914572 5.032900 23 H 1.089588 2.091157 2.595183 3.965401 4.902984 6 7 8 9 10 6 C 0.000000 7 C 1.394965 0.000000 8 C 2.426971 1.391279 0.000000 9 H 3.390354 2.126629 1.083755 0.000000 10 H 2.157207 1.087452 2.137624 2.420558 0.000000 11 H 1.085863 2.163612 3.412757 4.283056 2.499416 12 H 2.155124 3.384699 3.859676 4.942474 4.295446 13 H 3.391258 3.856254 3.401085 4.322645 4.943665 14 C 5.094651 4.890031 3.762423 4.154340 5.852269 15 H 6.096766 5.770175 4.540716 4.731055 6.668535 16 H 4.957450 4.972939 4.025917 4.578089 5.986603 17 H 5.286229 5.214243 4.190246 4.663803 6.202053 18 C 6.522855 5.674450 4.284851 3.877121 6.254934 19 H 7.172789 6.201426 4.845146 4.257119 6.646685 20 H 6.610397 5.726236 4.358138 3.891556 6.262677 21 H 7.101971 6.410980 5.034894 4.789627 7.095378 22 H 5.367600 4.674064 3.442658 3.338313 5.334732 23 H 4.871697 3.831384 2.516307 1.947133 4.278776 11 12 13 14 15 11 H 0.000000 12 H 2.497422 0.000000 13 H 4.284500 2.423939 0.000000 14 C 6.151470 4.817293 2.476559 0.000000 15 H 7.164871 5.883294 3.531196 1.092569 0.000000 16 H 5.958966 4.380487 2.064633 1.091849 1.754371 17 H 6.303098 4.797114 2.469556 1.104645 1.783154 18 C 7.588972 7.099143 5.130949 2.991819 2.555828 19 H 8.208155 7.927035 6.066069 4.014902 3.592651 20 H 7.662470 7.252663 5.353142 3.279796 2.778920 21 H 8.184217 7.378134 5.195217 2.811535 2.085828 22 H 6.391447 5.887219 4.147221 2.737581 2.998070 23 H 5.872209 5.924072 4.539271 3.366305 3.624192 16 17 18 19 20 16 H 0.000000 17 H 1.783789 0.000000 18 C 3.905984 3.520847 0.000000 19 H 4.972906 4.406623 1.096004 0.000000 20 H 3.969043 4.066905 1.095788 1.776796 0.000000 21 H 3.735798 3.202540 1.094736 1.763691 1.776092 22 H 3.766635 2.673345 2.171252 2.518591 3.084071 23 H 4.175263 3.789741 2.128952 2.394728 2.518067 21 22 23 21 H 0.000000 22 H 2.521104 0.000000 23 H 3.064969 1.761175 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.022681 -0.693298 0.470048 2 7 0 1.142749 0.276555 -0.199431 3 6 0 -0.252503 0.088078 -0.081418 4 6 0 -1.139797 1.175290 0.054251 5 6 0 -2.519270 0.979889 0.108256 6 6 0 -3.070637 -0.296892 0.038263 7 6 0 -2.204091 -1.381852 -0.095474 8 6 0 -0.826037 -1.199653 -0.154039 9 1 0 -0.203533 -2.076125 -0.291188 10 1 0 -2.599833 -2.392558 -0.161906 11 1 0 -4.145376 -0.444103 0.086885 12 1 0 -3.164080 1.848748 0.217312 13 1 0 -0.765459 2.188521 0.135767 14 6 0 1.637193 1.644111 -0.117661 15 1 0 2.679119 1.672137 -0.445245 16 1 0 1.075019 2.290930 -0.794211 17 1 0 1.578994 2.065142 0.901940 18 6 0 3.434743 -0.747498 -0.118658 19 1 0 3.979323 -1.585909 0.330478 20 1 0 3.393813 -0.904362 -1.202387 21 1 0 4.016581 0.159020 0.076629 22 1 0 2.075499 -0.479683 1.553188 23 1 0 1.587001 -1.686694 0.367341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0991896 0.8160975 0.6632648 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 510.4286444979 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005463 -0.000081 0.000583 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.526996856 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -0.001154581 -0.000722945 0.000574762 2 7 0.000063827 0.001283545 -0.000611853 3 6 -0.001584047 -0.000266235 0.000378425 4 6 -0.000028153 0.001199284 0.000064251 5 6 0.000789307 0.000327945 0.000935879 6 6 -0.000110078 0.000558569 0.000699556 7 6 0.000091005 -0.000446908 -0.001321651 8 6 0.000823994 -0.001259759 0.000207976 9 1 -0.000921784 -0.000090393 -0.000243475 10 1 0.000127270 0.000063154 0.000153267 11 1 0.000060206 -0.000115226 0.000100999 12 1 0.000257846 -0.000097643 0.000038570 13 1 0.000011208 -0.000020498 -0.000527814 14 6 0.000095439 -0.001811194 0.000128373 15 1 0.000872538 0.001050893 0.000133300 16 1 0.000100298 -0.000310992 0.000244689 17 1 -0.000252523 0.000282394 0.000566154 18 6 0.000253360 -0.000536821 -0.001034844 19 1 -0.000401519 -0.000039557 0.000108863 20 1 0.000043745 0.000271188 -0.000038183 21 1 0.000320907 -0.000233246 -0.000505001 22 1 -0.000174249 0.000078819 -0.000335382 23 1 0.000715983 0.000835626 0.000283141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811194 RMS 0.000610944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002555712 RMS 0.000657814 Search for a local minimum. Step number 5 out of a maximum of 121 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 5 DE= -1.44D-03 DEPred=-1.09D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 9.4674D-01 1.0105D+00 Trust test= 1.33D+00 RLast= 3.37D-01 DXMaxT set to 9.47D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00432 0.01150 0.01201 0.02143 Eigenvalues --- 0.02546 0.02788 0.02812 0.02826 0.02839 Eigenvalues --- 0.02860 0.02873 0.02874 0.02883 0.04141 Eigenvalues --- 0.05287 0.05603 0.05681 0.07163 0.07642 Eigenvalues --- 0.09569 0.12924 0.15543 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16065 0.16080 0.16274 0.21840 0.21997 Eigenvalues --- 0.22109 0.22354 0.23641 0.26539 0.29045 Eigenvalues --- 0.31715 0.31822 0.32027 0.32077 0.32101 Eigenvalues --- 0.32238 0.32476 0.32542 0.33032 0.33178 Eigenvalues --- 0.33234 0.33269 0.33909 0.37735 0.38475 Eigenvalues --- 0.43978 0.48723 0.50861 0.52365 0.56147 Eigenvalues --- 0.56684 0.57499 0.69416 RFO step: Lambda=-1.14167249D-03 EMin= 2.91150944D-03 Quartic linear search produced a step of 0.53910. Iteration 1 RMS(Cart)= 0.13317350 RMS(Int)= 0.00598783 Iteration 2 RMS(Cart)= 0.01078858 RMS(Int)= 0.00016566 Iteration 3 RMS(Cart)= 0.00005152 RMS(Int)= 0.00016384 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77931 0.00096 -0.00313 0.00382 0.00068 2.77999 R2 2.89284 0.00047 -0.00132 0.00160 0.00029 2.89313 R3 2.08865 0.00016 -0.00027 -0.00037 -0.00064 2.08801 R4 2.05902 -0.00008 0.00161 -0.00063 0.00099 2.06001 R5 2.66992 -0.00027 -0.01203 -0.01059 -0.02262 2.64730 R6 2.75237 -0.00045 -0.00347 -0.00369 -0.00716 2.74521 R7 2.66426 0.00091 -0.00477 0.00248 -0.00228 2.66198 R8 2.66744 0.00066 -0.00379 0.00292 -0.00087 2.66657 R9 2.63482 0.00115 -0.00276 0.00445 0.00168 2.63651 R10 2.04703 -0.00027 0.00098 -0.00057 0.00041 2.04744 R11 2.63146 0.00026 -0.00330 0.00236 -0.00094 2.63051 R12 2.05502 0.00003 0.00083 -0.00053 0.00030 2.05532 R13 2.63610 0.00132 -0.00246 0.00571 0.00324 2.63935 R14 2.05198 0.00010 0.00020 -0.00080 -0.00059 2.05139 R15 2.62914 0.00019 -0.00365 0.00121 -0.00244 2.62670 R16 2.05499 -0.00002 0.00083 -0.00070 0.00013 2.05512 R17 2.04800 0.00042 0.00070 0.00121 0.00192 2.04992 R18 2.06466 -0.00109 0.00153 -0.00562 -0.00409 2.06056 R19 2.06330 0.00031 0.00284 0.00337 0.00620 2.06950 R20 2.08748 0.00019 0.00051 0.00041 0.00092 2.08840 R21 2.07115 -0.00011 0.00085 -0.00110 -0.00025 2.07090 R22 2.07074 -0.00027 0.00083 -0.00186 -0.00103 2.06971 R23 2.06875 -0.00051 0.00153 -0.00268 -0.00115 2.06761 A1 1.98249 0.00246 -0.00486 0.01803 0.01314 1.99563 A2 1.92541 -0.00049 -0.00053 0.00240 0.00178 1.92719 A3 1.89555 -0.00119 -0.00266 -0.01446 -0.01712 1.87842 A4 1.91732 -0.00062 0.00077 0.00058 0.00127 1.91859 A5 1.87581 -0.00034 0.00635 -0.00007 0.00634 1.88215 A6 1.86261 0.00004 0.00149 -0.00846 -0.00703 1.85558 A7 2.05425 -0.00155 0.00633 -0.00077 0.00482 2.05907 A8 1.97197 0.00256 0.01016 0.02705 0.03672 2.00870 A9 2.04408 -0.00075 0.00254 -0.01093 -0.00944 2.03464 A10 2.12547 0.00134 -0.00317 -0.00065 -0.00383 2.12165 A11 2.11607 -0.00149 -0.00107 -0.00554 -0.00663 2.10945 A12 2.04063 0.00016 0.00439 0.00635 0.01073 2.05136 A13 2.11568 -0.00004 -0.00283 -0.00337 -0.00622 2.10946 A14 2.10722 -0.00036 -0.00339 -0.00690 -0.01029 2.09692 A15 2.06017 0.00039 0.00617 0.01019 0.01635 2.07651 A16 2.11565 -0.00039 0.00023 -0.00177 -0.00155 2.11410 A17 2.06981 0.00048 -0.00023 0.00221 0.00199 2.07180 A18 2.09767 -0.00009 -0.00002 -0.00046 -0.00048 2.09719 A19 2.06234 0.00044 0.00084 0.00332 0.00414 2.06647 A20 2.11058 -0.00021 -0.00053 -0.00171 -0.00224 2.10834 A21 2.11027 -0.00023 -0.00030 -0.00160 -0.00190 2.10837 A22 2.11469 -0.00021 -0.00004 -0.00078 -0.00083 2.11386 A23 2.09748 -0.00011 -0.00034 -0.00098 -0.00132 2.09616 A24 2.07100 0.00032 0.00037 0.00173 0.00210 2.07309 A25 2.11736 0.00003 -0.00257 -0.00377 -0.00635 2.11101 A26 2.10705 -0.00088 -0.00188 -0.00702 -0.00890 2.09815 A27 2.05822 0.00085 0.00438 0.01065 0.01501 2.07324 A28 1.90815 0.00057 -0.00102 0.00553 0.00450 1.91265 A29 1.92480 -0.00057 -0.00751 -0.01207 -0.01957 1.90523 A30 1.97339 0.00073 0.00210 0.00739 0.00946 1.98285 A31 1.86506 0.00012 0.00629 0.00831 0.01462 1.87968 A32 1.89359 -0.00065 0.00090 -0.00387 -0.00301 1.89058 A33 1.89548 -0.00024 -0.00033 -0.00509 -0.00543 1.89005 A34 1.90479 0.00051 -0.00066 0.00271 0.00204 1.90684 A35 1.92938 -0.00012 0.00044 -0.00060 -0.00016 1.92922 A36 1.97396 0.00015 -0.00277 0.00032 -0.00245 1.97151 A37 1.89055 -0.00014 0.00088 0.00043 0.00130 1.89186 A38 1.87157 -0.00042 0.00190 -0.00361 -0.00172 1.86986 A39 1.89106 0.00001 0.00041 0.00067 0.00107 1.89213 D1 2.75754 -0.00085 -0.01985 -0.09840 -0.11861 2.63893 D2 -1.05712 -0.00073 0.00565 -0.08139 -0.07547 -1.13259 D3 -1.36424 -0.00023 -0.02287 -0.08245 -0.10565 -1.46989 D4 1.10428 -0.00011 0.00263 -0.06545 -0.06251 1.04178 D5 0.67148 -0.00115 -0.02293 -0.09974 -0.12294 0.54854 D6 3.14000 -0.00104 0.00257 -0.08273 -0.07979 3.06021 D7 -2.99951 0.00031 -0.00384 0.02800 0.02416 -2.97534 D8 -0.92192 0.00037 -0.00291 0.02984 0.02693 -0.89498 D9 1.20202 0.00040 -0.00401 0.03049 0.02649 1.22851 D10 1.11789 -0.00037 -0.00016 0.01120 0.01103 1.12892 D11 -3.08771 -0.00030 0.00077 0.01304 0.01380 -3.07391 D12 -0.96377 -0.00028 -0.00033 0.01369 0.01335 -0.95042 D13 -0.90223 0.00010 -0.00578 0.02097 0.01519 -0.88704 D14 1.17535 0.00016 -0.00484 0.02281 0.01797 1.19332 D15 -2.98389 0.00019 -0.00595 0.02346 0.01752 -2.96638 D16 2.48559 -0.00063 -0.04683 -0.10564 -0.15275 2.33284 D17 -0.70576 -0.00049 -0.04315 -0.10153 -0.14501 -0.85077 D18 0.04472 -0.00199 -0.07661 -0.13803 -0.21430 -0.16959 D19 3.13655 -0.00185 -0.07292 -0.13393 -0.20656 2.92999 D20 0.89054 -0.00029 -0.06187 -0.04059 -0.10247 0.78807 D21 2.93630 -0.00014 -0.05923 -0.03425 -0.09353 2.84277 D22 -1.22097 -0.00035 -0.06369 -0.04448 -0.10822 -1.32919 D23 -2.91994 -0.00052 -0.03486 -0.01962 -0.05441 -2.97435 D24 -0.87417 -0.00036 -0.03222 -0.01329 -0.04548 -0.91965 D25 1.25174 -0.00058 -0.03668 -0.02352 -0.06016 1.19158 D26 3.08967 0.00001 -0.00345 -0.00053 -0.00396 3.08571 D27 -0.06931 -0.00007 -0.00718 -0.00578 -0.01288 -0.08219 D28 -0.00421 -0.00007 -0.00683 -0.00415 -0.01100 -0.01521 D29 3.11999 -0.00015 -0.01056 -0.00940 -0.01992 3.10008 D30 -3.09292 -0.00016 0.00175 -0.00363 -0.00188 -3.09480 D31 0.01238 -0.00017 -0.00082 -0.00795 -0.00872 0.00365 D32 0.00123 0.00000 0.00504 0.00011 0.00518 0.00641 D33 3.10653 0.00000 0.00247 -0.00421 -0.00166 3.10487 D34 0.00683 0.00006 0.00369 0.00365 0.00729 0.01412 D35 3.13752 0.00004 0.00161 0.00224 0.00379 3.14131 D36 -3.11783 0.00014 0.00738 0.00892 0.01636 -3.10147 D37 0.01286 0.00012 0.00530 0.00751 0.01286 0.02572 D38 -0.00611 0.00002 0.00153 0.00100 0.00252 -0.00359 D39 3.13500 0.00005 -0.00115 0.00207 0.00091 3.13591 D40 -3.13663 0.00004 0.00365 0.00241 0.00605 -3.13058 D41 0.00448 0.00006 0.00096 0.00348 0.00444 0.00893 D42 0.00311 -0.00009 -0.00333 -0.00507 -0.00840 -0.00529 D43 -3.13232 0.00001 -0.00224 0.00103 -0.00120 -3.13352 D44 -3.13800 -0.00011 -0.00065 -0.00613 -0.00679 3.13839 D45 0.00976 -0.00001 0.00044 -0.00004 0.00041 0.01017 D46 -0.00075 0.00008 -0.00004 0.00457 0.00454 0.00378 D47 -3.10704 0.00012 0.00256 0.00912 0.01176 -3.09528 D48 3.13476 -0.00002 -0.00112 -0.00144 -0.00258 3.13218 D49 0.02848 0.00002 0.00149 0.00310 0.00464 0.03312 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.488454 0.001800 NO RMS Displacement 0.138939 0.001200 NO Predicted change in Energy=-1.215689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107631 0.247161 -0.112292 2 7 0 0.056890 0.100269 1.342190 3 6 0 1.359656 0.067895 1.856240 4 6 0 1.727355 0.831005 2.981753 5 6 0 3.010423 0.737571 3.521689 6 6 0 3.969879 -0.097796 2.956632 7 6 0 3.617918 -0.848910 1.832945 8 6 0 2.340433 -0.774081 1.290267 9 1 0 2.094602 -1.406323 0.443768 10 1 0 4.343585 -1.516183 1.373753 11 1 0 4.968215 -0.162406 3.378020 12 1 0 3.256723 1.343001 4.391015 13 1 0 1.019605 1.520243 3.426636 14 6 0 -0.942648 0.781057 2.147051 15 1 0 -1.934143 0.594267 1.733497 16 1 0 -0.923815 0.373999 3.163547 17 1 0 -0.792067 1.874168 2.208309 18 6 0 -1.382230 -0.391073 -0.670815 19 1 0 -1.339743 -0.384485 -1.765844 20 1 0 -1.470991 -1.429653 -0.334612 21 1 0 -2.290663 0.145051 -0.380230 22 1 0 -0.063190 1.313162 -0.399573 23 1 0 0.744753 -0.234899 -0.591249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.471110 0.000000 3 C 2.461744 1.400890 0.000000 4 C 3.644333 2.452059 1.408659 0.000000 5 C 4.813375 3.725550 2.438692 1.395179 0.000000 6 C 5.115015 4.237585 2.837531 2.427389 1.392007 7 C 4.343390 3.717890 2.437381 2.777788 2.395377 8 C 3.000521 2.445762 1.411089 2.411077 2.777269 9 H 2.809455 2.688727 2.169917 3.403215 3.861167 10 H 5.013086 4.581448 3.412613 3.865180 3.386792 11 H 6.173673 5.323036 3.923080 3.412780 2.159525 12 H 5.727086 4.591148 3.413187 2.141758 1.087629 13 H 3.926247 2.699641 2.165894 1.083457 2.141253 14 C 2.467171 1.452704 2.427710 2.797881 4.185486 15 H 2.619842 2.088389 3.337850 3.875662 5.259933 16 H 3.378367 2.086636 2.648960 2.696406 3.967200 17 H 2.915612 2.148861 2.831340 2.834412 4.180400 18 C 1.530977 2.522830 3.756939 4.950176 6.176271 19 H 2.156690 3.441722 4.539922 5.781365 6.938369 20 H 2.172529 2.736192 3.880082 5.132082 6.296903 21 H 2.201783 2.912000 4.281656 5.283742 6.608900 22 H 1.104927 2.125857 2.943445 3.856409 5.015446 23 H 1.090110 2.079346 2.541651 3.855905 4.795333 6 7 8 9 10 6 C 0.000000 7 C 1.396682 0.000000 8 C 2.426772 1.389988 0.000000 9 H 3.397556 2.135653 1.084769 0.000000 10 H 2.158004 1.087521 2.137826 2.436158 0.000000 11 H 1.085549 2.163758 3.411465 4.291249 2.497992 12 H 2.154517 3.388017 3.864746 4.948744 4.296518 13 H 3.397509 3.860566 3.401850 4.314847 4.948035 14 C 5.055762 4.853269 3.732447 4.112261 5.815459 15 H 6.068977 5.737424 4.510081 4.679374 6.632743 16 H 4.920736 4.888083 3.934791 4.435942 5.875513 17 H 5.208143 5.196540 4.203401 4.712545 6.210144 18 C 6.472206 5.610696 4.225016 3.789642 6.183129 19 H 7.111684 6.143727 4.799511 4.209663 6.590754 20 H 6.496860 5.561705 4.194873 3.649639 6.060964 21 H 7.098451 6.387287 5.008235 4.724011 7.060411 22 H 5.433282 4.817598 3.604102 3.572518 5.528973 23 H 4.796633 3.809043 2.525276 2.065329 4.295872 11 12 13 14 15 11 H 0.000000 12 H 2.494316 0.000000 13 H 4.292457 2.442567 0.000000 14 C 6.110950 4.794358 2.456455 0.000000 15 H 7.135794 5.879464 3.528283 1.090404 0.000000 16 H 5.920283 4.463467 2.271557 1.095132 1.764744 17 H 6.220667 4.630231 2.211728 1.105133 1.779868 18 C 7.534819 7.081597 5.119673 3.083422 2.656355 19 H 8.142420 7.875190 6.013017 4.102063 3.681936 20 H 7.540088 7.236742 5.389986 3.365269 2.930501 21 H 8.179871 7.414402 5.228887 2.934075 2.190147 22 H 6.462395 5.828589 3.981860 2.746248 2.926989 23 H 5.796377 5.798510 4.393116 3.373096 3.642588 16 17 18 19 20 16 H 0.000000 17 H 1.783351 0.000000 18 C 3.936726 3.710655 0.000000 19 H 5.004717 4.603841 1.095873 0.000000 20 H 3.973623 4.224052 1.095245 1.777084 0.000000 21 H 3.805134 3.454876 1.094130 1.761982 1.775848 22 H 3.783983 2.765328 2.172062 2.525528 3.083692 23 H 4.153717 3.827206 2.134192 2.397327 2.530380 21 22 23 21 H 0.000000 22 H 2.515252 0.000000 23 H 3.066373 1.756703 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.030360 -0.602806 0.570870 2 7 0 1.138912 0.289835 -0.185884 3 6 0 -0.242874 0.089107 -0.072442 4 6 0 -1.128713 1.163022 0.142767 5 6 0 -2.507639 0.955435 0.187426 6 6 0 -3.048840 -0.318299 0.037802 7 6 0 -2.177295 -1.390932 -0.163660 8 6 0 -0.801957 -1.197967 -0.220895 9 1 0 -0.162716 -2.050915 -0.422327 10 1 0 -2.570648 -2.396741 -0.291430 11 1 0 -4.122324 -0.474432 0.078693 12 1 0 -3.159340 1.809732 0.355948 13 1 0 -0.743102 2.163127 0.300798 14 6 0 1.589256 1.667094 -0.289311 15 1 0 2.649959 1.686899 -0.541297 16 1 0 1.045179 2.163279 -1.099924 17 1 0 1.441175 2.251897 0.636646 18 6 0 3.403201 -0.816836 -0.072084 19 1 0 3.930546 -1.616836 0.459746 20 1 0 3.294310 -1.112486 -1.121033 21 1 0 4.038521 0.072852 -0.027981 22 1 0 2.152375 -0.238122 1.606718 23 1 0 1.540677 -1.574009 0.643787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0216326 0.8249338 0.6721962 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 510.9528551282 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011025 -0.000541 -0.002124 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.527605522 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0099 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 0.000510201 -0.000742381 0.000814270 2 7 -0.006999494 -0.000958090 -0.003948910 3 6 0.005143042 0.000406281 0.002138731 4 6 0.001088994 -0.000683212 -0.000561908 5 6 0.000287423 0.001357826 0.001449684 6 6 -0.000364572 0.000471379 -0.000010526 7 6 0.001021179 -0.000929309 -0.001438152 8 6 0.000532651 -0.000422295 0.001046836 9 1 -0.000899008 -0.000146354 -0.000376339 10 1 0.000191569 0.000045657 0.000245869 11 1 0.000278897 -0.000218914 0.000185681 12 1 0.000342134 -0.000140280 0.000013165 13 1 0.000405455 -0.000591467 0.000903516 14 6 0.000829584 -0.000173406 0.000288482 15 1 -0.000953358 0.000109019 -0.000695932 16 1 -0.000558631 0.001169412 -0.000194141 17 1 -0.001116835 0.000062159 -0.000809347 18 6 0.000665602 -0.000032064 0.000418450 19 1 -0.000366442 0.000073910 -0.000078350 20 1 -0.000032147 0.000006254 -0.000050043 21 1 -0.000451919 0.000022563 0.000650315 22 1 -0.000628641 0.000418932 -0.000004947 23 1 0.001074317 0.000894381 0.000013596 ------------------------------------------------------------------- Cartesian Forces: Max 0.006999494 RMS 0.001332444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008805021 RMS 0.001329338 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.09D-04 DEPred=-1.22D-03 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 1.5922D+00 1.4646D+00 Trust test= 5.01D-01 RLast= 4.88D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00615 0.01140 0.01464 0.02028 Eigenvalues --- 0.02563 0.02807 0.02823 0.02837 0.02853 Eigenvalues --- 0.02864 0.02874 0.02876 0.02888 0.04122 Eigenvalues --- 0.05307 0.05549 0.05669 0.07236 0.07692 Eigenvalues --- 0.09700 0.13005 0.15495 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16043 Eigenvalues --- 0.16068 0.16141 0.16228 0.21943 0.21995 Eigenvalues --- 0.22356 0.22511 0.23716 0.28150 0.29383 Eigenvalues --- 0.31703 0.31813 0.32023 0.32076 0.32104 Eigenvalues --- 0.32238 0.32523 0.32834 0.33060 0.33197 Eigenvalues --- 0.33234 0.33268 0.33894 0.37815 0.38631 Eigenvalues --- 0.43919 0.49650 0.50788 0.53896 0.56487 Eigenvalues --- 0.56878 0.58233 0.69691 RFO step: Lambda=-5.26901815D-04 EMin= 2.94854189D-03 Quartic linear search produced a step of -0.25969. Iteration 1 RMS(Cart)= 0.03601445 RMS(Int)= 0.00068951 Iteration 2 RMS(Cart)= 0.00083040 RMS(Int)= 0.00003544 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77999 -0.00176 -0.00018 -0.00230 -0.00248 2.77752 R2 2.89313 -0.00022 -0.00007 -0.00041 -0.00049 2.89264 R3 2.08801 0.00038 0.00017 0.00054 0.00071 2.08872 R4 2.06001 0.00044 -0.00026 0.00103 0.00077 2.06078 R5 2.64730 0.00881 0.00588 0.00629 0.01217 2.65946 R6 2.74521 0.00100 0.00186 -0.00043 0.00143 2.74664 R7 2.66198 0.00144 0.00059 0.00075 0.00134 2.66332 R8 2.66657 0.00085 0.00023 0.00128 0.00150 2.66807 R9 2.63651 0.00107 -0.00044 0.00186 0.00143 2.63794 R10 2.04744 -0.00027 -0.00011 0.00062 0.00051 2.04795 R11 2.63051 0.00053 0.00025 0.00083 0.00108 2.63159 R12 2.05532 0.00001 -0.00008 -0.00002 -0.00010 2.05522 R13 2.63935 0.00079 -0.00084 0.00219 0.00135 2.64070 R14 2.05139 0.00034 0.00015 0.00038 0.00054 2.05193 R15 2.62670 0.00068 0.00063 0.00035 0.00098 2.62768 R16 2.05512 0.00000 -0.00003 -0.00006 -0.00009 2.05503 R17 2.04992 0.00058 -0.00050 0.00146 0.00096 2.05088 R18 2.06056 0.00111 0.00106 0.00135 0.00241 2.06297 R19 2.06950 -0.00062 -0.00161 0.00157 -0.00004 2.06946 R20 2.08840 -0.00014 -0.00024 -0.00022 -0.00046 2.08794 R21 2.07090 0.00007 0.00006 0.00012 0.00018 2.07108 R22 2.06971 -0.00002 0.00027 -0.00028 -0.00001 2.06970 R23 2.06761 0.00056 0.00030 0.00096 0.00125 2.06886 A1 1.99563 -0.00228 -0.00341 -0.00424 -0.00766 1.98797 A2 1.92719 0.00050 -0.00046 -0.00283 -0.00331 1.92388 A3 1.87842 0.00065 0.00445 0.00103 0.00551 1.88393 A4 1.91859 0.00046 -0.00033 -0.00141 -0.00177 1.91683 A5 1.88215 0.00128 -0.00165 0.00991 0.00826 1.89041 A6 1.85558 -0.00047 0.00183 -0.00191 -0.00007 1.85551 A7 2.05907 -0.00046 -0.00125 0.00399 0.00287 2.06194 A8 2.00870 -0.00436 -0.00954 -0.00171 -0.01119 1.99750 A9 2.03464 0.00471 0.00245 0.00782 0.01046 2.04510 A10 2.12165 0.00434 0.00099 0.00514 0.00613 2.12777 A11 2.10945 -0.00310 0.00172 -0.00602 -0.00430 2.10514 A12 2.05136 -0.00125 -0.00279 0.00063 -0.00218 2.04918 A13 2.10946 0.00070 0.00161 0.00005 0.00166 2.11111 A14 2.09692 0.00040 0.00267 -0.00174 0.00093 2.09785 A15 2.07651 -0.00110 -0.00424 0.00180 -0.00245 2.07406 A16 2.11410 -0.00042 0.00040 -0.00172 -0.00132 2.11278 A17 2.07180 0.00059 -0.00052 0.00232 0.00180 2.07360 A18 2.09719 -0.00017 0.00012 -0.00057 -0.00045 2.09674 A19 2.06647 0.00044 -0.00107 0.00254 0.00146 2.06794 A20 2.10834 -0.00014 0.00058 -0.00094 -0.00037 2.10797 A21 2.10837 -0.00031 0.00049 -0.00159 -0.00110 2.10726 A22 2.11386 -0.00060 0.00022 -0.00215 -0.00193 2.11192 A23 2.09616 -0.00002 0.00034 -0.00049 -0.00014 2.09601 A24 2.07309 0.00062 -0.00054 0.00258 0.00204 2.07513 A25 2.11101 0.00113 0.00165 0.00070 0.00233 2.11335 A26 2.09815 -0.00137 0.00231 -0.00625 -0.00394 2.09421 A27 2.07324 0.00025 -0.00390 0.00566 0.00176 2.07500 A28 1.91265 -0.00067 -0.00117 -0.00328 -0.00445 1.90820 A29 1.90523 0.00186 0.00508 0.00399 0.00906 1.91430 A30 1.98285 0.00026 -0.00246 0.00257 0.00009 1.98295 A31 1.87968 -0.00022 -0.00380 0.00597 0.00217 1.88185 A32 1.89058 -0.00078 0.00078 -0.00768 -0.00691 1.88367 A33 1.89005 -0.00049 0.00141 -0.00134 0.00005 1.89010 A34 1.90684 0.00053 -0.00053 0.00316 0.00263 1.90947 A35 1.92922 -0.00001 0.00004 -0.00068 -0.00064 1.92858 A36 1.97151 -0.00027 0.00064 -0.00185 -0.00122 1.97030 A37 1.89186 -0.00013 -0.00034 0.00078 0.00044 1.89230 A38 1.86986 -0.00003 0.00045 0.00034 0.00079 1.87065 A39 1.89213 -0.00010 -0.00028 -0.00165 -0.00193 1.89020 D1 2.63893 -0.00087 0.03080 -0.07478 -0.04391 2.59502 D2 -1.13259 0.00065 0.01960 -0.05651 -0.03698 -1.16957 D3 -1.46989 -0.00160 0.02744 -0.08218 -0.05466 -1.52455 D4 1.04178 -0.00008 0.01623 -0.06391 -0.04773 0.99404 D5 0.54854 -0.00152 0.03193 -0.08538 -0.05339 0.49515 D6 3.06021 -0.00001 0.02072 -0.06711 -0.04647 3.01374 D7 -2.97534 -0.00051 -0.00627 -0.03143 -0.03770 -3.01304 D8 -0.89498 -0.00034 -0.00699 -0.02891 -0.03590 -0.93088 D9 1.22851 -0.00066 -0.00688 -0.03283 -0.03970 1.18880 D10 1.12892 0.00018 -0.00286 -0.02332 -0.02619 1.10273 D11 -3.07391 0.00035 -0.00358 -0.02080 -0.02439 -3.09829 D12 -0.95042 0.00003 -0.00347 -0.02472 -0.02819 -0.97861 D13 -0.88704 -0.00021 -0.00395 -0.02581 -0.02977 -0.91681 D14 1.19332 -0.00004 -0.00467 -0.02329 -0.02797 1.16535 D15 -2.96638 -0.00037 -0.00455 -0.02721 -0.03177 -2.99815 D16 2.33284 -0.00039 0.03967 -0.02619 0.01357 2.34641 D17 -0.85077 -0.00055 0.03766 -0.03347 0.00428 -0.84649 D18 -0.16959 0.00134 0.05565 -0.04132 0.01424 -0.15535 D19 2.92999 0.00118 0.05364 -0.04860 0.00495 2.93494 D20 0.78807 0.00001 0.02661 -0.01059 0.01604 0.80411 D21 2.84277 0.00044 0.02429 -0.00293 0.02137 2.86414 D22 -1.32919 0.00132 0.02810 -0.00007 0.02806 -1.30113 D23 -2.97435 -0.00037 0.01413 0.00605 0.02016 -2.95419 D24 -0.91965 0.00007 0.01181 0.01371 0.02549 -0.89416 D25 1.19158 0.00094 0.01562 0.01657 0.03218 1.22376 D26 3.08571 0.00014 0.00103 -0.00023 0.00076 3.08647 D27 -0.08219 0.00038 0.00334 0.00454 0.00785 -0.07434 D28 -0.01521 0.00034 0.00286 0.00697 0.00983 -0.00538 D29 3.10008 0.00058 0.00517 0.01175 0.01692 3.11699 D30 -3.09480 -0.00038 0.00049 -0.00370 -0.00324 -3.09804 D31 0.00365 -0.00014 0.00227 -0.00080 0.00142 0.00508 D32 0.00641 -0.00040 -0.00135 -0.01058 -0.01192 -0.00551 D33 3.10487 -0.00016 0.00043 -0.00768 -0.00726 3.09761 D34 0.01412 -0.00008 -0.00189 -0.00014 -0.00204 0.01208 D35 3.14131 0.00002 -0.00098 0.00160 0.00063 -3.14124 D36 -3.10147 -0.00034 -0.00425 -0.00481 -0.00908 -3.11055 D37 0.02572 -0.00024 -0.00334 -0.00306 -0.00642 0.01931 D38 -0.00359 -0.00012 -0.00065 -0.00331 -0.00396 -0.00755 D39 3.13591 0.00011 -0.00024 0.00258 0.00235 3.13826 D40 -3.13058 -0.00023 -0.00157 -0.00511 -0.00668 -3.13726 D41 0.00893 -0.00001 -0.00115 0.00078 -0.00037 0.00856 D42 -0.00529 0.00006 0.00218 -0.00030 0.00189 -0.00340 D43 -3.13352 0.00016 0.00031 0.00459 0.00490 -3.12862 D44 3.13839 -0.00016 0.00176 -0.00619 -0.00442 3.13397 D45 0.01017 -0.00007 -0.00011 -0.00131 -0.00141 0.00875 D46 0.00378 0.00020 -0.00118 0.00742 0.00624 0.01003 D47 -3.09528 0.00000 -0.00305 0.00485 0.00177 -3.09351 D48 3.13218 0.00010 0.00067 0.00258 0.00326 3.13544 D49 0.03312 -0.00010 -0.00120 0.00001 -0.00121 0.03190 Item Value Threshold Converged? Maximum Force 0.008805 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.162930 0.001800 NO RMS Displacement 0.036105 0.001200 NO Predicted change in Energy=-3.615986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112523 0.264461 -0.111662 2 7 0 0.052800 0.120803 1.341726 3 6 0 1.360513 0.079770 1.860160 4 6 0 1.736396 0.828207 2.993685 5 6 0 3.020786 0.722774 3.530212 6 6 0 3.973577 -0.113536 2.953978 7 6 0 3.613592 -0.856586 1.826590 8 6 0 2.333513 -0.770020 1.290477 9 1 0 2.077075 -1.395984 0.441810 10 1 0 4.333314 -1.527044 1.362818 11 1 0 4.972302 -0.189791 3.373223 12 1 0 3.273301 1.316257 4.405904 13 1 0 1.032373 1.511861 3.453504 14 6 0 -0.953521 0.809539 2.132616 15 1 0 -1.942212 0.603629 1.718063 16 1 0 -0.936054 0.432780 3.160728 17 1 0 -0.818914 1.905790 2.162620 18 6 0 -1.364301 -0.421642 -0.664308 19 1 0 -1.347282 -0.382925 -1.759461 20 1 0 -1.393904 -1.472044 -0.355560 21 1 0 -2.292377 0.058832 -0.338127 22 1 0 -0.116301 1.333595 -0.392073 23 1 0 0.760764 -0.175689 -0.594223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469798 0.000000 3 C 2.468204 1.407328 0.000000 4 C 3.657799 2.462496 1.409370 0.000000 5 C 4.826068 3.736414 2.441113 1.395935 0.000000 6 C 5.122231 4.245794 2.839350 2.427640 1.392577 7 C 4.347126 3.724195 2.440135 2.779299 2.397525 8 C 3.003205 2.449050 1.411882 2.410767 2.777984 9 H 2.803168 2.684806 2.168647 3.402228 3.862377 10 H 5.014884 4.586791 3.415663 3.866642 3.388512 11 H 6.181118 5.331506 3.925181 3.413423 2.160054 12 H 5.742690 4.603252 3.415914 2.143510 1.087577 13 H 3.946796 2.711865 2.167326 1.083727 2.140637 14 C 2.457879 1.453460 2.441628 2.824437 4.213778 15 H 2.609730 2.086821 3.347030 3.899975 5.284830 16 H 3.378620 2.093784 2.662764 2.706706 3.984620 17 H 2.892284 2.149403 2.859324 2.895076 4.244188 18 C 1.530719 2.515271 3.748195 4.955538 6.175166 19 H 2.158467 3.439670 4.543996 5.793817 6.948614 20 H 2.171836 2.740600 3.860616 5.129071 6.277415 21 H 2.201211 2.885411 4.263391 5.284308 6.605646 22 H 1.105302 2.122621 2.970793 3.892462 5.059520 23 H 1.090518 2.082551 2.539479 3.851330 4.788100 6 7 8 9 10 6 C 0.000000 7 C 1.397396 0.000000 8 C 2.426524 1.390509 0.000000 9 H 3.398880 2.137628 1.085278 0.000000 10 H 2.158520 1.087473 2.139515 2.440502 0.000000 11 H 1.085833 2.163974 3.411409 4.293068 2.497656 12 H 2.154712 3.389677 3.865442 4.949875 4.297484 13 H 3.397370 3.862523 3.402739 4.314773 4.949962 14 C 5.079665 4.871155 3.742833 4.111894 5.831196 15 H 6.085916 5.745517 4.511271 4.667113 6.636882 16 H 4.944257 4.913418 3.954066 4.451499 5.902511 17 H 5.260409 5.233618 4.225919 4.716954 6.242555 18 C 6.455994 5.583294 4.197187 3.743782 6.147680 19 H 7.113411 6.139576 4.795854 4.195009 6.582311 20 H 6.450460 5.496871 4.134720 3.562201 5.979706 21 H 7.080243 6.356450 4.973751 4.670856 7.021965 22 H 5.478810 4.861221 3.641121 3.599564 5.573328 23 H 4.787040 3.802970 2.525640 2.072476 4.291769 11 12 13 14 15 11 H 0.000000 12 H 2.494236 0.000000 13 H 4.292447 2.442762 0.000000 14 C 6.136217 4.826037 2.486318 0.000000 15 H 7.153991 5.910492 3.561572 1.091679 0.000000 16 H 5.944865 4.477686 2.263811 1.095111 1.767152 17 H 6.276560 4.703839 2.291032 1.104892 1.776247 18 C 7.517177 7.087644 5.141872 3.083395 2.657226 19 H 8.143642 7.889787 6.035559 4.089655 3.663387 20 H 7.488430 7.226961 5.412899 3.404493 2.984790 21 H 8.161586 7.420493 5.248020 2.908722 2.155768 22 H 6.510918 5.874546 4.017424 2.711020 2.884350 23 H 5.786007 5.791374 4.393824 3.368249 3.641440 16 17 18 19 20 16 H 0.000000 17 H 1.783172 0.000000 18 C 3.942630 3.702149 0.000000 19 H 5.004273 4.571664 1.095970 0.000000 20 H 4.025203 4.252247 1.095238 1.777440 0.000000 21 H 3.771132 3.440361 1.094794 1.763106 1.775144 22 H 3.755777 2.710633 2.170823 2.516248 3.083052 23 H 4.165223 3.798437 2.140399 2.417558 2.525884 21 22 23 21 H 0.000000 22 H 2.522545 0.000000 23 H 3.072825 1.757284 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.035481 -0.590762 0.582607 2 7 0 1.143845 0.299250 -0.174472 3 6 0 -0.244635 0.097444 -0.065063 4 6 0 -1.139870 1.168028 0.131724 5 6 0 -2.518554 0.953025 0.172223 6 6 0 -3.050410 -0.326526 0.033844 7 6 0 -2.171888 -1.396398 -0.156652 8 6 0 -0.797373 -1.193442 -0.211719 9 1 0 -0.149438 -2.042110 -0.406063 10 1 0 -2.559514 -2.404946 -0.279838 11 1 0 -4.123432 -0.489046 0.069120 12 1 0 -3.177481 1.804546 0.325681 13 1 0 -0.763486 2.174513 0.272391 14 6 0 1.609094 1.672496 -0.275897 15 1 0 2.667203 1.676668 -0.544503 16 1 0 1.059847 2.190340 -1.069265 17 1 0 1.493385 2.249228 0.659399 18 6 0 3.383574 -0.842785 -0.097269 19 1 0 3.933088 -1.611760 0.457584 20 1 0 3.235571 -1.195742 -1.123457 21 1 0 4.018007 0.048892 -0.128562 22 1 0 2.197779 -0.193046 1.601024 23 1 0 1.529048 -1.548768 0.704996 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0051198 0.8247304 0.6709996 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 510.4815380642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001798 -0.000218 0.000432 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.528142188 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000021701 -0.000062318 0.000793492 2 7 -0.002580734 -0.000762473 -0.001268744 3 6 0.002018146 -0.000178693 0.001725634 4 6 0.000026842 -0.000471674 -0.000827213 5 6 0.000072348 0.000498186 0.000543910 6 6 -0.000397545 0.000211747 -0.000036818 7 6 0.000337794 -0.000302417 -0.000713852 8 6 0.000071053 0.000034916 0.000297250 9 1 -0.000575357 -0.000070688 -0.000150041 10 1 0.000075213 0.000037835 0.000164120 11 1 0.000157435 -0.000068017 0.000058532 12 1 0.000175680 -0.000061162 -0.000062990 13 1 0.000056859 -0.000231866 0.000374745 14 6 0.001056351 0.000121396 0.000209962 15 1 -0.000367653 -0.000051472 0.000183936 16 1 -0.000311792 0.000573058 -0.000657488 17 1 -0.000207950 0.000298597 -0.000418944 18 6 0.000680023 -0.000388968 -0.000356482 19 1 -0.000363775 0.000036655 -0.000085714 20 1 -0.000084083 0.000027418 -0.000031337 21 1 0.000024661 -0.000115586 0.000277306 22 1 -0.000442134 0.000198282 -0.000093324 23 1 0.000600318 0.000727245 0.000074060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580734 RMS 0.000593833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002399323 RMS 0.000454416 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -5.37D-04 DEPred=-3.62D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.4631D+00 5.0604D-01 Trust test= 1.48D+00 RLast= 1.69D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00388 0.01086 0.01267 0.02021 Eigenvalues --- 0.02612 0.02757 0.02812 0.02836 0.02851 Eigenvalues --- 0.02868 0.02872 0.02877 0.02891 0.04217 Eigenvalues --- 0.05302 0.05547 0.05650 0.07262 0.07723 Eigenvalues --- 0.09634 0.12963 0.15506 0.15851 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16054 Eigenvalues --- 0.16068 0.16149 0.16281 0.21816 0.22004 Eigenvalues --- 0.22317 0.22552 0.23669 0.28367 0.29737 Eigenvalues --- 0.31725 0.31846 0.32034 0.32075 0.32115 Eigenvalues --- 0.32238 0.32465 0.33001 0.33113 0.33210 Eigenvalues --- 0.33234 0.33299 0.33898 0.37882 0.38590 Eigenvalues --- 0.43927 0.49016 0.50493 0.53726 0.56590 Eigenvalues --- 0.56932 0.59388 0.71938 RFO step: Lambda=-1.14407416D-03 EMin= 1.84537597D-03 Quartic linear search produced a step of 1.33774. Iteration 1 RMS(Cart)= 0.13117540 RMS(Int)= 0.01731909 Iteration 2 RMS(Cart)= 0.03648842 RMS(Int)= 0.00066218 Iteration 3 RMS(Cart)= 0.00093928 RMS(Int)= 0.00005217 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00005217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77752 -0.00057 -0.00332 -0.00333 -0.00665 2.77087 R2 2.89264 0.00005 -0.00065 -0.00049 -0.00114 2.89150 R3 2.08872 0.00022 0.00095 0.00069 0.00164 2.09036 R4 2.06078 0.00015 0.00103 0.00007 0.00110 2.06188 R5 2.65946 0.00240 0.01628 -0.00097 0.01531 2.67477 R6 2.74664 -0.00004 0.00191 -0.00480 -0.00289 2.74375 R7 2.66332 -0.00029 0.00180 -0.00292 -0.00113 2.66219 R8 2.66807 -0.00015 0.00201 0.00037 0.00235 2.67042 R9 2.63794 0.00030 0.00191 0.00222 0.00414 2.64208 R10 2.04795 -0.00002 0.00068 0.00102 0.00170 2.04964 R11 2.63159 0.00017 0.00144 0.00107 0.00253 2.63412 R12 2.05522 -0.00004 -0.00013 -0.00053 -0.00067 2.05456 R13 2.64070 0.00029 0.00181 0.00323 0.00505 2.64574 R14 2.05193 0.00017 0.00072 0.00031 0.00103 2.05296 R15 2.62768 0.00005 0.00132 -0.00023 0.00107 2.62875 R16 2.05503 -0.00004 -0.00012 -0.00051 -0.00063 2.05439 R17 2.05088 0.00029 0.00129 0.00116 0.00244 2.05332 R18 2.06297 0.00027 0.00322 0.00094 0.00416 2.06714 R19 2.06946 -0.00082 -0.00005 -0.00251 -0.00257 2.06689 R20 2.08794 0.00026 -0.00061 0.00196 0.00135 2.08930 R21 2.07108 0.00008 0.00025 0.00030 0.00054 2.07163 R22 2.06970 -0.00004 -0.00002 -0.00079 -0.00080 2.06890 R23 2.06886 0.00001 0.00168 -0.00008 0.00160 2.07046 A1 1.98797 -0.00023 -0.01025 -0.00171 -0.01203 1.97594 A2 1.92388 -0.00001 -0.00443 -0.00222 -0.00678 1.91709 A3 1.88393 0.00003 0.00737 -0.00301 0.00443 1.88836 A4 1.91683 0.00013 -0.00236 0.00163 -0.00091 1.91592 A5 1.89041 0.00026 0.01105 0.01005 0.02113 1.91154 A6 1.85551 -0.00017 -0.00009 -0.00483 -0.00493 1.85058 A7 2.06194 -0.00024 0.00384 0.00740 0.01128 2.07323 A8 1.99750 -0.00123 -0.01497 -0.00369 -0.01873 1.97878 A9 2.04510 0.00127 0.01400 -0.00205 0.01199 2.05708 A10 2.12777 0.00153 0.00820 0.00061 0.00882 2.13660 A11 2.10514 -0.00162 -0.00575 -0.00705 -0.01278 2.09237 A12 2.04918 0.00010 -0.00292 0.00667 0.00365 2.05283 A13 2.11111 0.00003 0.00221 -0.00342 -0.00128 2.10983 A14 2.09785 0.00023 0.00125 -0.00317 -0.00193 2.09593 A15 2.07406 -0.00026 -0.00328 0.00663 0.00334 2.07741 A16 2.11278 -0.00024 -0.00176 -0.00208 -0.00386 2.10892 A17 2.07360 0.00031 0.00241 0.00309 0.00550 2.07910 A18 2.09674 -0.00007 -0.00060 -0.00103 -0.00163 2.09512 A19 2.06794 0.00027 0.00196 0.00444 0.00637 2.07431 A20 2.10797 -0.00009 -0.00049 -0.00182 -0.00234 2.10563 A21 2.10726 -0.00018 -0.00148 -0.00264 -0.00414 2.10312 A22 2.11192 -0.00041 -0.00258 -0.00340 -0.00604 2.10589 A23 2.09601 0.00003 -0.00019 -0.00100 -0.00119 2.09482 A24 2.07513 0.00038 0.00273 0.00432 0.00704 2.08217 A25 2.11335 0.00025 0.00312 -0.00228 0.00075 2.11410 A26 2.09421 -0.00065 -0.00527 -0.00891 -0.01415 2.08006 A27 2.07500 0.00040 0.00236 0.01126 0.01364 2.08864 A28 1.90820 0.00021 -0.00596 0.00244 -0.00357 1.90463 A29 1.91430 0.00066 0.01212 -0.00038 0.01170 1.92599 A30 1.98295 -0.00024 0.00012 -0.00038 -0.00032 1.98263 A31 1.88185 -0.00038 0.00290 0.00438 0.00726 1.88910 A32 1.88367 -0.00022 -0.00925 -0.00512 -0.01444 1.86923 A33 1.89010 -0.00006 0.00007 -0.00073 -0.00071 1.88939 A34 1.90947 0.00049 0.00352 0.00840 0.01192 1.92139 A35 1.92858 0.00007 -0.00085 0.00046 -0.00044 1.92814 A36 1.97030 -0.00025 -0.00163 -0.00706 -0.00870 1.96160 A37 1.89230 -0.00014 0.00059 0.00224 0.00279 1.89508 A38 1.87065 -0.00010 0.00105 0.00038 0.00146 1.87211 A39 1.89020 -0.00007 -0.00258 -0.00419 -0.00683 1.88337 D1 2.59502 -0.00068 -0.05873 -0.18213 -0.24089 2.35414 D2 -1.16957 -0.00053 -0.04947 -0.18046 -0.23002 -1.39959 D3 -1.52455 -0.00069 -0.07312 -0.18298 -0.25601 -1.78056 D4 0.99404 -0.00054 -0.06386 -0.18131 -0.24514 0.74891 D5 0.49515 -0.00088 -0.07142 -0.19164 -0.26304 0.23211 D6 3.01374 -0.00073 -0.06217 -0.18997 -0.25217 2.76157 D7 -3.01304 -0.00020 -0.05043 -0.07227 -0.12268 -3.13572 D8 -0.93088 -0.00002 -0.04802 -0.06397 -0.11196 -1.04284 D9 1.18880 -0.00024 -0.05311 -0.07396 -0.12702 1.06179 D10 1.10273 -0.00012 -0.03503 -0.06936 -0.10441 0.99832 D11 -3.09829 0.00006 -0.03262 -0.06105 -0.09369 3.09120 D12 -0.97861 -0.00016 -0.03771 -0.07105 -0.10875 -1.08735 D13 -0.91681 -0.00013 -0.03982 -0.07010 -0.10996 -1.02677 D14 1.16535 0.00005 -0.03741 -0.06180 -0.09924 1.06611 D15 -2.99815 -0.00017 -0.04250 -0.07179 -0.11429 -3.11244 D16 2.34641 -0.00024 0.01815 -0.06217 -0.04391 2.30249 D17 -0.84649 -0.00012 0.00573 -0.05646 -0.05064 -0.89714 D18 -0.15535 0.00051 0.01905 -0.06344 -0.04448 -0.19983 D19 2.93494 0.00063 0.00662 -0.05772 -0.05121 2.88373 D20 0.80411 0.00031 0.02146 -0.00190 0.01961 0.82372 D21 2.86414 0.00036 0.02859 0.00463 0.03325 2.89739 D22 -1.30113 0.00060 0.03753 0.00315 0.04072 -1.26041 D23 -2.95419 -0.00009 0.02697 0.00330 0.03025 -2.92393 D24 -0.89416 -0.00004 0.03410 0.00984 0.04389 -0.85027 D25 1.22376 0.00020 0.04305 0.00836 0.05136 1.27512 D26 3.08647 0.00020 0.00102 0.01105 0.01194 3.09842 D27 -0.07434 0.00027 0.01051 0.01368 0.02410 -0.05023 D28 -0.00538 0.00013 0.01315 0.00589 0.01899 0.01361 D29 3.11699 0.00020 0.02263 0.00852 0.03115 -3.13504 D30 -3.09804 -0.00032 -0.00433 -0.01648 -0.02090 -3.11895 D31 0.00508 -0.00021 0.00191 -0.01408 -0.01232 -0.00724 D32 -0.00551 -0.00016 -0.01595 -0.01116 -0.02713 -0.03264 D33 3.09761 -0.00005 -0.00971 -0.00877 -0.01855 3.07907 D34 0.01208 -0.00003 -0.00273 0.00163 -0.00111 0.01097 D35 -3.14124 -0.00003 0.00084 -0.00006 0.00080 -3.14044 D36 -3.11055 -0.00011 -0.01215 -0.00087 -0.01308 -3.12363 D37 0.01931 -0.00010 -0.00858 -0.00256 -0.01117 0.00814 D38 -0.00755 -0.00005 -0.00530 -0.00410 -0.00938 -0.01694 D39 3.13826 0.00002 0.00314 0.00022 0.00337 -3.14155 D40 -3.13726 -0.00006 -0.00894 -0.00242 -0.01136 3.13457 D41 0.00856 0.00001 -0.00049 0.00190 0.00140 0.00995 D42 -0.00340 0.00003 0.00253 -0.00119 0.00134 -0.00206 D43 -3.12862 0.00007 0.00655 0.00529 0.01177 -3.11685 D44 3.13397 -0.00004 -0.00591 -0.00551 -0.01139 3.12258 D45 0.00875 0.00000 -0.00189 0.00097 -0.00096 0.00779 D46 0.01003 0.00008 0.00835 0.00901 0.01734 0.02737 D47 -3.09351 0.00000 0.00237 0.00707 0.00932 -3.08419 D48 3.13544 0.00004 0.00436 0.00256 0.00691 -3.14083 D49 0.03190 -0.00005 -0.00162 0.00062 -0.00111 0.03079 Item Value Threshold Converged? Maximum Force 0.002399 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.790142 0.001800 NO RMS Displacement 0.160921 0.001200 NO Predicted change in Energy=-7.239925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152938 0.373167 -0.092450 2 7 0 0.024234 0.196578 1.352336 3 6 0 1.337781 0.109160 1.872324 4 6 0 1.759809 0.858683 2.988005 5 6 0 3.049602 0.709436 3.506580 6 6 0 3.955584 -0.175739 2.924628 7 6 0 3.546252 -0.932192 1.819904 8 6 0 2.257411 -0.805821 1.311953 9 1 0 1.939453 -1.439031 0.488192 10 1 0 4.229680 -1.645120 1.365449 11 1 0 4.957028 -0.289318 3.330123 12 1 0 3.344871 1.301605 4.369255 13 1 0 1.084250 1.568130 3.453532 14 6 0 -0.974223 0.892128 2.144422 15 1 0 -1.966073 0.687203 1.731120 16 1 0 -0.954302 0.536924 3.178699 17 1 0 -0.846111 1.990256 2.152859 18 6 0 -1.229563 -0.539086 -0.683992 19 1 0 -1.314998 -0.369651 -1.763702 20 1 0 -0.975779 -1.590568 -0.514887 21 1 0 -2.217555 -0.356464 -0.247013 22 1 0 -0.394048 1.429594 -0.314800 23 1 0 0.802549 0.173165 -0.579839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466281 0.000000 3 C 2.480379 1.415428 0.000000 4 C 3.658351 2.475079 1.408771 0.000000 5 C 4.829322 3.749218 2.441608 1.398127 0.000000 6 C 5.126794 4.250440 2.835737 2.428060 1.393918 7 C 4.364065 3.727915 2.442234 2.786229 2.405510 8 C 3.028554 2.448165 1.413126 2.413986 2.782078 9 H 2.828305 2.662711 2.162112 3.400121 3.867687 10 H 5.040465 4.591056 3.420160 3.873238 3.394254 11 H 6.185842 5.336684 3.922105 3.414258 2.160306 12 H 5.744865 4.620554 3.418333 2.148593 1.087224 13 H 3.941137 2.723934 2.166354 1.084625 2.145408 14 C 2.438734 1.451931 2.456102 2.861412 4.252060 15 H 2.590653 2.084589 3.357011 3.935907 5.320690 16 H 3.371856 2.099754 2.672684 2.739762 4.021009 17 H 2.852521 2.148399 2.895964 2.961207 4.318522 18 C 1.530114 2.501967 3.680520 4.936969 6.118083 19 H 2.166851 3.438582 4.526277 5.791542 6.927483 20 H 2.170663 2.771361 3.733686 5.074695 6.137255 21 H 2.195198 2.808806 4.165190 5.268904 6.555039 22 H 1.106170 2.115332 3.086469 3.984163 5.194255 23 H 1.091102 2.083176 2.510712 3.757099 4.694214 6 7 8 9 10 6 C 0.000000 7 C 1.400068 0.000000 8 C 2.425184 1.391077 0.000000 9 H 3.405424 2.147590 1.086570 0.000000 10 H 2.159919 1.087138 2.144092 2.461135 0.000000 11 H 1.086377 2.164333 3.409944 4.301647 2.495432 12 H 2.154638 3.395526 3.869226 4.954688 4.299875 13 H 3.400791 3.870634 3.405630 4.309018 4.957701 14 C 5.104122 4.885503 3.744260 4.082512 5.841663 15 H 6.102061 5.745959 4.499181 4.617237 6.630293 16 H 4.967839 4.925405 3.950038 4.417810 5.909556 17 H 5.323855 5.286247 4.261105 4.721281 6.292823 18 C 6.327710 5.406702 4.026652 3.496653 5.935221 19 H 7.056704 6.065511 4.734131 4.099519 6.493216 20 H 6.176597 5.131615 3.795614 3.086699 5.534929 21 H 6.942594 6.150209 4.760001 4.358118 6.769601 22 H 5.655996 5.065664 3.830618 3.784050 5.801376 23 H 4.727013 3.809001 2.579518 2.243306 4.339992 11 12 13 14 15 11 H 0.000000 12 H 2.491964 0.000000 13 H 4.296947 2.453567 0.000000 14 C 6.162908 4.875666 2.531414 0.000000 15 H 7.172149 5.961826 3.612092 1.093883 0.000000 16 H 5.970714 4.526041 2.301003 1.093753 1.772498 17 H 6.344984 4.790718 2.365636 1.105608 1.769216 18 C 7.378984 7.060375 5.187793 3.180172 2.806955 19 H 8.080335 7.881664 6.060604 4.120879 3.708722 20 H 7.188571 7.133549 5.474436 3.638091 3.348652 21 H 8.017172 7.416178 5.319776 2.970491 2.250665 22 H 6.698816 5.994686 4.050294 2.583262 2.684808 23 H 5.723757 5.677174 4.277075 3.330979 3.642805 16 17 18 19 20 16 H 0.000000 17 H 1.782197 0.000000 18 C 4.019197 3.819991 0.000000 19 H 5.037787 4.596571 1.096258 0.000000 20 H 4.262541 4.467212 1.094813 1.779114 0.000000 21 H 3.758916 3.625926 1.095641 1.764972 1.771095 22 H 3.649010 2.570611 2.170275 2.486916 3.082179 23 H 4.164787 3.672538 2.155836 2.485998 2.505479 21 22 23 21 H 0.000000 22 H 2.553385 0.000000 23 H 3.084203 1.755194 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.061483 -0.477969 0.653000 2 7 0 1.157523 0.349447 -0.152120 3 6 0 -0.236980 0.126399 -0.056994 4 6 0 -1.158906 1.175782 0.125994 5 6 0 -2.533760 0.924666 0.164419 6 6 0 -3.026910 -0.372721 0.035590 7 6 0 -2.121672 -1.423751 -0.154329 8 6 0 -0.753651 -1.179222 -0.216142 9 1 0 -0.069317 -1.998844 -0.417486 10 1 0 -2.486690 -2.440018 -0.280153 11 1 0 -4.095825 -0.564346 0.065852 12 1 0 -3.219781 1.756160 0.306016 13 1 0 -0.806430 2.194487 0.246042 14 6 0 1.616601 1.717758 -0.310476 15 1 0 2.674169 1.710930 -0.589906 16 1 0 1.055735 2.217560 -1.105411 17 1 0 1.527472 2.323790 0.609933 18 6 0 3.267912 -0.994339 -0.133854 19 1 0 3.904141 -1.609471 0.513144 20 1 0 2.939578 -1.604104 -0.981793 21 1 0 3.890433 -0.181658 -0.524300 22 1 0 2.406676 0.092590 1.535562 23 1 0 1.492479 -1.322827 1.044093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8765586 0.8406259 0.6777172 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 510.2590900259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.59D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013710 -0.001699 -0.000610 Ang= 1.58 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.528788702 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 0.000051787 0.000090339 -0.000631491 2 7 0.003081136 0.000692413 0.003371621 3 6 -0.001601199 -0.001213733 0.000445936 4 6 -0.000365174 -0.000658487 -0.000291759 5 6 -0.000835935 -0.000958648 -0.001451076 6 6 -0.000582575 -0.000633508 -0.000596573 7 6 -0.000552973 0.001199606 0.001500644 8 6 -0.001321549 0.001773817 -0.001130622 9 1 0.000295205 0.000275207 -0.000210267 10 1 -0.000072991 -0.000064512 -0.000096211 11 1 -0.000033399 0.000212012 -0.000153835 12 1 -0.000116285 0.000174835 -0.000030447 13 1 0.000280070 0.000251765 -0.000144518 14 6 0.000229470 0.001912680 0.000049654 15 1 -0.000007926 -0.000868057 0.000697096 16 1 -0.000438607 -0.000486020 -0.000275294 17 1 0.000748805 0.000112328 0.000026263 18 6 0.000258569 -0.000386506 -0.001200689 19 1 -0.000005206 -0.000172740 -0.000289137 20 1 -0.000208979 -0.000205251 -0.000078814 21 1 0.000379355 0.000194297 0.000576883 22 1 0.000069070 -0.000833709 0.000566661 23 1 0.000749332 -0.000408130 -0.000654024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371621 RMS 0.000874067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005369103 RMS 0.000824840 Search for a local minimum. Step number 8 out of a maximum of 121 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 DE= -6.47D-04 DEPred=-7.24D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-01 DXNew= 2.4631D+00 2.1329D+00 Trust test= 8.93D-01 RLast= 7.11D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00434 0.00997 0.01239 0.02105 Eigenvalues --- 0.02605 0.02783 0.02815 0.02836 0.02853 Eigenvalues --- 0.02870 0.02873 0.02878 0.02915 0.04257 Eigenvalues --- 0.05355 0.05536 0.05570 0.07226 0.07773 Eigenvalues --- 0.09579 0.12919 0.15507 0.15791 0.15996 Eigenvalues --- 0.15998 0.16000 0.16001 0.16014 0.16054 Eigenvalues --- 0.16104 0.16220 0.16304 0.21891 0.22008 Eigenvalues --- 0.22327 0.22563 0.23651 0.28422 0.29860 Eigenvalues --- 0.31749 0.31879 0.32032 0.32075 0.32111 Eigenvalues --- 0.32238 0.32525 0.33000 0.33116 0.33207 Eigenvalues --- 0.33235 0.33300 0.33899 0.37865 0.38823 Eigenvalues --- 0.44016 0.49175 0.50523 0.53853 0.56590 Eigenvalues --- 0.56928 0.59698 0.76682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.19240735D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87023 0.12977 Iteration 1 RMS(Cart)= 0.03936809 RMS(Int)= 0.00036923 Iteration 2 RMS(Cart)= 0.00074994 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77087 0.00132 0.00086 0.00246 0.00332 2.77419 R2 2.89150 0.00043 0.00015 0.00102 0.00116 2.89266 R3 2.09036 -0.00093 -0.00021 -0.00190 -0.00211 2.08824 R4 2.06188 0.00102 -0.00014 0.00100 0.00086 2.06274 R5 2.67477 -0.00537 -0.00199 0.00105 -0.00093 2.67384 R6 2.74375 0.00023 0.00037 0.00083 0.00120 2.74495 R7 2.66219 -0.00191 0.00015 -0.00114 -0.00099 2.66121 R8 2.67042 -0.00226 -0.00030 -0.00056 -0.00086 2.66956 R9 2.64208 -0.00153 -0.00054 -0.00044 -0.00098 2.64110 R10 2.04964 -0.00007 -0.00022 -0.00042 -0.00064 2.04900 R11 2.63412 -0.00074 -0.00033 0.00019 -0.00014 2.63398 R12 2.05456 0.00004 0.00009 -0.00013 -0.00005 2.05451 R13 2.64574 -0.00156 -0.00066 -0.00079 -0.00145 2.64429 R14 2.05296 -0.00011 -0.00013 0.00015 0.00001 2.05297 R15 2.62875 -0.00080 -0.00014 0.00060 0.00046 2.62921 R16 2.05439 0.00004 0.00008 -0.00014 -0.00005 2.05434 R17 2.05332 -0.00009 -0.00032 -0.00105 -0.00137 2.05195 R18 2.06714 -0.00009 -0.00054 0.00075 0.00021 2.06735 R19 2.06689 -0.00011 0.00033 -0.00247 -0.00214 2.06476 R20 2.08930 0.00020 -0.00018 0.00067 0.00050 2.08979 R21 2.07163 0.00026 -0.00007 0.00054 0.00047 2.07210 R22 2.06890 0.00014 0.00010 0.00000 0.00010 2.06900 R23 2.07046 -0.00008 -0.00021 0.00000 -0.00021 2.07025 A1 1.97594 0.00091 0.00156 -0.00092 0.00064 1.97658 A2 1.91709 -0.00064 0.00088 -0.00469 -0.00380 1.91329 A3 1.88836 0.00004 -0.00058 0.00693 0.00635 1.89471 A4 1.91592 0.00006 0.00012 -0.00010 0.00003 1.91595 A5 1.91154 -0.00068 -0.00274 -0.00165 -0.00440 1.90714 A6 1.85058 0.00026 0.00064 0.00065 0.00129 1.85187 A7 2.07323 -0.00191 -0.00146 0.00080 -0.00068 2.07255 A8 1.97878 0.00232 0.00243 -0.00441 -0.00197 1.97680 A9 2.05708 -0.00039 -0.00156 0.00177 0.00021 2.05730 A10 2.13660 0.00021 -0.00114 0.00098 -0.00022 2.13638 A11 2.09237 -0.00145 0.00166 -0.00078 0.00082 2.09319 A12 2.05283 0.00127 -0.00047 0.00063 0.00013 2.05296 A13 2.10983 -0.00078 0.00017 -0.00042 -0.00024 2.10959 A14 2.09593 0.00056 0.00025 0.00284 0.00309 2.09901 A15 2.07741 0.00022 -0.00043 -0.00243 -0.00287 2.07454 A16 2.10892 0.00030 0.00050 0.00046 0.00097 2.10989 A17 2.07910 -0.00034 -0.00071 -0.00005 -0.00077 2.07834 A18 2.09512 0.00003 0.00021 -0.00044 -0.00023 2.09489 A19 2.07431 -0.00025 -0.00083 -0.00025 -0.00108 2.07322 A20 2.10563 0.00008 0.00030 0.00008 0.00038 2.10601 A21 2.10312 0.00018 0.00054 0.00024 0.00078 2.10390 A22 2.10589 0.00014 0.00078 -0.00009 0.00069 2.10658 A23 2.09482 0.00007 0.00015 -0.00027 -0.00012 2.09470 A24 2.08217 -0.00021 -0.00091 0.00044 -0.00048 2.08169 A25 2.11410 -0.00067 -0.00010 -0.00019 -0.00027 2.11383 A26 2.08006 0.00050 0.00184 0.00125 0.00308 2.08314 A27 2.08864 0.00018 -0.00177 -0.00098 -0.00276 2.08588 A28 1.90463 0.00014 0.00046 -0.00019 0.00028 1.90491 A29 1.92599 -0.00017 -0.00152 0.00305 0.00154 1.92753 A30 1.98263 -0.00056 0.00004 -0.00206 -0.00202 1.98061 A31 1.88910 -0.00062 -0.00094 -0.00756 -0.00850 1.88060 A32 1.86923 0.00082 0.00187 0.00369 0.00557 1.87479 A33 1.88939 0.00041 0.00009 0.00270 0.00280 1.89219 A34 1.92139 0.00036 -0.00155 0.00604 0.00450 1.92588 A35 1.92814 0.00046 0.00006 0.00206 0.00212 1.93025 A36 1.96160 -0.00103 0.00113 -0.00775 -0.00661 1.95498 A37 1.89508 -0.00027 -0.00036 -0.00009 -0.00045 1.89463 A38 1.87211 0.00040 -0.00019 0.00274 0.00255 1.87467 A39 1.88337 0.00009 0.00089 -0.00297 -0.00208 1.88129 D1 2.35414 -0.00031 0.03126 -0.04696 -0.01570 2.33843 D2 -1.39959 -0.00034 0.02985 -0.04928 -0.01942 -1.41901 D3 -1.78056 -0.00005 0.03322 -0.05125 -0.01804 -1.79860 D4 0.74891 -0.00008 0.03181 -0.05357 -0.02176 0.72715 D5 0.23211 -0.00007 0.03413 -0.04915 -0.01503 0.21708 D6 2.76157 -0.00010 0.03272 -0.05147 -0.01875 2.74283 D7 -3.13572 -0.00017 0.01592 -0.03996 -0.02405 3.12341 D8 -1.04284 0.00002 0.01453 -0.03488 -0.02035 -1.06319 D9 1.06179 -0.00024 0.01648 -0.04247 -0.02599 1.03580 D10 0.99832 -0.00004 0.01355 -0.03314 -0.01959 0.97873 D11 3.09120 0.00015 0.01216 -0.02806 -0.01590 3.07531 D12 -1.08735 -0.00011 0.01411 -0.03565 -0.02153 -1.10889 D13 -1.02677 0.00000 0.01427 -0.03291 -0.01864 -1.04541 D14 1.06611 0.00019 0.01288 -0.02783 -0.01495 1.05116 D15 -3.11244 -0.00007 0.01483 -0.03542 -0.02059 -3.13303 D16 2.30249 0.00112 0.00570 0.04312 0.04881 2.35130 D17 -0.89714 0.00172 0.00657 0.06041 0.06697 -0.83016 D18 -0.19983 0.00025 0.00577 0.04769 0.05347 -0.14636 D19 2.88373 0.00085 0.00664 0.06498 0.07163 2.95537 D20 0.82372 0.00081 -0.00254 0.01873 0.01618 0.83990 D21 2.89739 0.00004 -0.00431 0.01119 0.00688 2.90426 D22 -1.26041 0.00004 -0.00528 0.01552 0.01023 -1.25018 D23 -2.92393 0.00020 -0.00393 0.01610 0.01217 -2.91176 D24 -0.85027 -0.00058 -0.00570 0.00856 0.00287 -0.84740 D25 1.27512 -0.00057 -0.00667 0.01288 0.00622 1.28134 D26 3.09842 0.00021 -0.00155 0.01269 0.01115 3.10956 D27 -0.05023 0.00007 -0.00313 0.01144 0.00831 -0.04192 D28 0.01361 -0.00030 -0.00246 -0.00418 -0.00665 0.00697 D29 -3.13504 -0.00044 -0.00404 -0.00543 -0.00948 3.13867 D30 -3.11895 -0.00016 0.00271 -0.01075 -0.00804 -3.12698 D31 -0.00724 -0.00011 0.00160 -0.00756 -0.00595 -0.01319 D32 -0.03264 0.00038 0.00352 0.00574 0.00926 -0.02338 D33 3.07907 0.00044 0.00241 0.00892 0.01135 3.09041 D34 0.01097 0.00006 0.00014 0.00061 0.00075 0.01172 D35 -3.14044 -0.00005 -0.00010 -0.00202 -0.00213 3.14061 D36 -3.12363 0.00020 0.00170 0.00182 0.00352 -3.12012 D37 0.00814 0.00008 0.00145 -0.00081 0.00064 0.00878 D38 -0.01694 0.00012 0.00122 0.00158 0.00280 -0.01414 D39 -3.14155 -0.00014 -0.00044 -0.00304 -0.00347 3.13816 D40 3.13457 0.00024 0.00147 0.00423 0.00570 3.14027 D41 0.00995 -0.00002 -0.00018 -0.00039 -0.00057 0.00939 D42 -0.00206 -0.00005 -0.00017 -0.00004 -0.00021 -0.00227 D43 -3.11685 -0.00021 -0.00153 -0.00322 -0.00474 -3.12159 D44 3.12258 0.00021 0.00148 0.00457 0.00604 3.12863 D45 0.00779 0.00005 0.00012 0.00139 0.00152 0.00931 D46 0.02737 -0.00023 -0.00225 -0.00372 -0.00597 0.02140 D47 -3.08419 -0.00029 -0.00121 -0.00696 -0.00816 -3.09235 D48 -3.14083 -0.00006 -0.00090 -0.00058 -0.00147 3.14088 D49 0.03079 -0.00012 0.00014 -0.00382 -0.00366 0.02713 Item Value Threshold Converged? Maximum Force 0.005369 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.143612 0.001800 NO RMS Displacement 0.039407 0.001200 NO Predicted change in Energy=-1.804486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151275 0.354032 -0.092334 2 7 0 0.019634 0.204435 1.358027 3 6 0 1.330150 0.105315 1.882204 4 6 0 1.745477 0.827540 3.017572 5 6 0 3.036638 0.676512 3.530797 6 6 0 3.951754 -0.182340 2.924382 7 6 0 3.550162 -0.908113 1.797431 8 6 0 2.260610 -0.778381 1.291474 9 1 0 1.954927 -1.384793 0.444194 10 1 0 4.241678 -1.597683 1.319826 11 1 0 4.955511 -0.294582 3.324514 12 1 0 3.326844 1.249195 4.408189 13 1 0 1.066789 1.519668 3.503385 14 6 0 -0.967122 0.938746 2.130718 15 1 0 -1.963466 0.732536 1.728732 16 1 0 -0.954670 0.612920 3.173554 17 1 0 -0.820196 2.034520 2.105322 18 6 0 -1.227330 -0.567391 -0.672177 19 1 0 -1.327998 -0.403795 -1.751727 20 1 0 -0.968041 -1.617347 -0.501605 21 1 0 -2.209008 -0.387391 -0.220412 22 1 0 -0.391412 1.405899 -0.331183 23 1 0 0.803260 0.143535 -0.578184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468039 0.000000 3 C 2.480984 1.414934 0.000000 4 C 3.673335 2.474042 1.408249 0.000000 5 C 4.836721 3.747813 2.440539 1.397608 0.000000 6 C 5.120852 4.250251 2.835787 2.428209 1.393844 7 C 4.343370 3.727663 2.441860 2.785341 2.404018 8 C 3.002412 2.447924 1.412670 2.413247 2.780917 9 H 2.783426 2.665726 2.163016 3.400082 3.866031 10 H 5.010133 4.590724 3.419571 3.872346 3.393003 11 H 6.178577 5.336569 3.922170 3.414336 2.160474 12 H 5.757894 4.618729 3.416995 2.147634 1.087200 13 H 3.971346 2.725607 2.167483 1.084285 2.142889 14 C 2.439152 1.452567 2.456384 2.856058 4.249598 15 H 2.596841 2.085425 3.356318 3.927645 5.315226 16 H 3.373202 2.100539 2.673134 2.713150 4.007768 17 H 2.846259 2.147784 2.897516 2.978536 4.330282 18 C 1.530730 2.504469 3.676697 4.939399 6.115040 19 H 2.170844 3.443345 4.531048 5.805915 6.937015 20 H 2.172774 2.784353 3.732531 5.072008 6.128582 21 H 2.190977 2.794382 4.146009 5.253432 6.536074 22 H 1.105051 2.113269 3.091015 4.014343 5.215211 23 H 1.091557 2.089663 2.516462 3.779563 4.706991 6 7 8 9 10 6 C 0.000000 7 C 1.399300 0.000000 8 C 2.425205 1.391319 0.000000 9 H 3.403608 2.145519 1.085846 0.000000 10 H 2.159132 1.087109 2.143989 2.457903 0.000000 11 H 1.086385 2.164118 3.410250 4.299804 2.495276 12 H 2.154412 3.394099 3.868053 4.953111 4.298793 13 H 3.399280 3.869309 3.405700 4.310839 4.956383 14 C 5.107061 4.891608 3.751148 4.096531 5.850010 15 H 6.103803 5.752960 4.507426 4.635399 6.640854 16 H 4.976697 4.949825 3.976929 4.461615 5.943492 17 H 5.325114 5.277682 4.250427 4.706629 6.279528 18 C 6.317153 5.388830 4.008263 3.470041 5.910976 19 H 7.056261 6.053702 4.720117 4.069646 6.471561 20 H 6.164497 5.118862 3.787240 3.080967 5.518983 21 H 6.920026 6.124613 4.734571 4.332997 6.741550 22 H 5.655467 5.041990 3.799647 3.727529 5.763060 23 H 4.720930 3.780871 2.543506 2.169649 4.296161 11 12 13 14 15 11 H 0.000000 12 H 2.492018 0.000000 13 H 4.294841 2.449424 0.000000 14 C 6.166346 4.870462 2.521602 0.000000 15 H 7.174520 5.952631 3.598808 1.093992 0.000000 16 H 5.981353 4.501170 2.239927 1.092622 1.766208 17 H 6.345860 4.808106 2.404239 1.105871 1.773147 18 C 7.367190 7.060497 5.201358 3.192551 2.827732 19 H 8.078529 7.895854 6.086947 4.123837 3.716000 20 H 7.174773 7.125250 5.479174 3.669161 3.389280 21 H 7.994088 7.399191 5.313604 2.971319 2.261346 22 H 6.696667 6.025914 4.104048 2.571115 2.677316 23 H 5.715259 5.696919 4.315368 3.332382 3.650145 16 17 18 19 20 16 H 0.000000 17 H 1.783297 0.000000 18 C 4.032013 3.827559 0.000000 19 H 5.042963 4.591304 1.096506 0.000000 20 H 4.298961 4.489327 1.094866 1.779068 0.000000 21 H 3.754063 3.633661 1.095529 1.766741 1.769706 22 H 3.637204 2.552563 2.170002 2.483974 3.082459 23 H 4.169674 3.662328 2.153497 2.493799 2.498815 21 22 23 21 H 0.000000 22 H 2.555741 0.000000 23 H 3.079553 1.755510 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.060114 -0.492706 0.635507 2 7 0 1.157486 0.361178 -0.146338 3 6 0 -0.236486 0.132847 -0.064203 4 6 0 -1.164832 1.180113 0.092557 5 6 0 -2.537742 0.921507 0.131926 6 6 0 -3.023708 -0.380974 0.031031 7 6 0 -2.111547 -1.430071 -0.128337 8 6 0 -0.744263 -1.179585 -0.187990 9 1 0 -0.056620 -2.002546 -0.358114 10 1 0 -2.469623 -2.451684 -0.227812 11 1 0 -4.091497 -0.578174 0.065249 12 1 0 -3.228556 1.751954 0.254958 13 1 0 -0.821921 2.203715 0.194169 14 6 0 1.615508 1.735651 -0.251179 15 1 0 2.670814 1.741132 -0.539480 16 1 0 1.055965 2.266311 -1.025217 17 1 0 1.527666 2.302691 0.694179 18 6 0 3.259910 -0.999586 -0.168668 19 1 0 3.910256 -1.615264 0.464037 20 1 0 2.926364 -1.604429 -1.018164 21 1 0 3.867894 -0.177253 -0.561489 22 1 0 2.412803 0.057803 1.526398 23 1 0 1.492338 -1.345668 1.011783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8654375 0.8444794 0.6772950 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 510.3963924187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002284 -0.000004 -0.000665 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529021327 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.000113537 -0.000620295 -0.000878918 2 7 0.003721080 0.000931966 0.002838989 3 6 -0.002313690 -0.000205553 -0.001631542 4 6 -0.000066975 -0.000429684 0.000436534 5 6 -0.000532704 -0.000945688 -0.001309823 6 6 -0.000273006 -0.000327531 -0.000370406 7 6 -0.000804258 0.000931140 0.001229476 8 6 -0.000487209 0.001014959 -0.000211311 9 1 0.000144819 -0.000157764 -0.000183371 10 1 -0.000082076 -0.000079833 -0.000159645 11 1 -0.000097551 0.000120837 -0.000088206 12 1 -0.000147744 0.000135645 0.000043276 13 1 0.000135883 0.000269571 -0.000217916 14 6 -0.000209105 0.001060966 -0.000605977 15 1 0.000059242 -0.000298864 0.000128090 16 1 -0.000108541 -0.000576902 0.000342716 17 1 0.000604115 -0.000285475 0.000191074 18 6 -0.000100483 -0.000273764 -0.000183624 19 1 0.000193899 0.000021833 -0.000010305 20 1 -0.000045567 -0.000148474 -0.000015228 21 1 0.000036260 0.000093242 0.000206100 22 1 -0.000018492 -0.000477366 0.000403623 23 1 0.000505639 0.000247034 0.000046393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721080 RMS 0.000796711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005126256 RMS 0.000612183 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.33D-04 DEPred=-1.80D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 3.5872D+00 4.4971D-01 Trust test= 1.29D+00 RLast= 1.50D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00429 0.01003 0.01303 0.01974 Eigenvalues --- 0.02728 0.02748 0.02829 0.02839 0.02859 Eigenvalues --- 0.02870 0.02872 0.02879 0.02976 0.04233 Eigenvalues --- 0.05398 0.05534 0.05547 0.07230 0.07617 Eigenvalues --- 0.09684 0.12948 0.15419 0.15880 0.15957 Eigenvalues --- 0.15998 0.15999 0.16000 0.16004 0.16037 Eigenvalues --- 0.16059 0.16183 0.16254 0.21748 0.21995 Eigenvalues --- 0.22312 0.22549 0.23617 0.28440 0.29890 Eigenvalues --- 0.31616 0.31896 0.32050 0.32080 0.32193 Eigenvalues --- 0.32260 0.32452 0.33051 0.33180 0.33217 Eigenvalues --- 0.33237 0.33329 0.33897 0.37790 0.38898 Eigenvalues --- 0.43536 0.49212 0.50536 0.53675 0.56584 Eigenvalues --- 0.56958 0.59029 0.63368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.19292237D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39677 -0.38492 -0.01185 Iteration 1 RMS(Cart)= 0.05487272 RMS(Int)= 0.00110455 Iteration 2 RMS(Cart)= 0.00164798 RMS(Int)= 0.00001666 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77419 0.00026 0.00124 0.00105 0.00229 2.77648 R2 2.89266 0.00013 0.00045 0.00057 0.00102 2.89368 R3 2.08824 -0.00054 -0.00082 -0.00257 -0.00339 2.08485 R4 2.06274 0.00037 0.00035 0.00097 0.00132 2.06407 R5 2.67384 -0.00513 -0.00019 -0.00905 -0.00924 2.66460 R6 2.74495 -0.00026 0.00044 -0.00116 -0.00072 2.74423 R7 2.66121 -0.00096 -0.00040 -0.00136 -0.00176 2.65945 R8 2.66956 -0.00139 -0.00031 -0.00144 -0.00176 2.66780 R9 2.64110 -0.00115 -0.00034 -0.00146 -0.00180 2.63929 R10 2.04900 -0.00001 -0.00023 -0.00020 -0.00044 2.04857 R11 2.63398 -0.00070 -0.00003 -0.00123 -0.00126 2.63273 R12 2.05451 0.00007 -0.00003 0.00034 0.00031 2.05482 R13 2.64429 -0.00114 -0.00052 -0.00173 -0.00225 2.64205 R14 2.05297 -0.00014 0.00002 -0.00016 -0.00014 2.05283 R15 2.62921 -0.00086 0.00019 -0.00114 -0.00095 2.62826 R16 2.05434 0.00007 -0.00003 0.00030 0.00027 2.05461 R17 2.05195 0.00019 -0.00051 0.00022 -0.00030 2.05166 R18 2.06735 -0.00004 0.00013 0.00064 0.00077 2.06811 R19 2.06476 0.00050 -0.00088 0.00189 0.00101 2.06577 R20 2.08979 -0.00021 0.00021 -0.00082 -0.00061 2.08918 R21 2.07210 0.00000 0.00019 0.00008 0.00027 2.07237 R22 2.06900 0.00013 0.00003 0.00032 0.00034 2.06934 R23 2.07025 0.00007 -0.00006 0.00079 0.00073 2.07098 A1 1.97658 0.00014 0.00011 -0.00275 -0.00266 1.97392 A2 1.91329 -0.00024 -0.00159 -0.00640 -0.00800 1.90529 A3 1.89471 -0.00019 0.00257 0.00348 0.00606 1.90077 A4 1.91595 0.00014 0.00000 0.00027 0.00024 1.91619 A5 1.90714 0.00014 -0.00150 0.00621 0.00471 1.91185 A6 1.85187 0.00000 0.00045 -0.00058 -0.00011 1.85175 A7 2.07255 -0.00097 -0.00013 0.00495 0.00473 2.07728 A8 1.97680 0.00122 -0.00101 0.00361 0.00251 1.97931 A9 2.05730 -0.00011 0.00023 0.00505 0.00520 2.06249 A10 2.13638 -0.00008 0.00002 -0.00071 -0.00072 2.13566 A11 2.09319 -0.00059 0.00017 -0.00082 -0.00068 2.09251 A12 2.05296 0.00067 0.00010 0.00155 0.00162 2.05458 A13 2.10959 -0.00055 -0.00011 -0.00156 -0.00167 2.10792 A14 2.09901 0.00028 0.00120 0.00096 0.00215 2.10116 A15 2.07454 0.00026 -0.00110 0.00055 -0.00056 2.07398 A16 2.10989 0.00032 0.00034 0.00133 0.00167 2.11156 A17 2.07834 -0.00036 -0.00024 -0.00116 -0.00141 2.07693 A18 2.09489 0.00004 -0.00011 -0.00018 -0.00030 2.09459 A19 2.07322 -0.00028 -0.00035 -0.00102 -0.00138 2.07184 A20 2.10601 0.00010 0.00012 0.00023 0.00035 2.10636 A21 2.10390 0.00018 0.00026 0.00081 0.00107 2.10497 A22 2.10658 0.00029 0.00020 0.00111 0.00131 2.10789 A23 2.09470 0.00004 -0.00006 -0.00015 -0.00021 2.09449 A24 2.08169 -0.00033 -0.00011 -0.00093 -0.00103 2.08066 A25 2.11383 -0.00045 -0.00010 -0.00132 -0.00142 2.11241 A26 2.08314 0.00043 0.00106 0.00157 0.00263 2.08577 A27 2.08588 0.00001 -0.00093 -0.00035 -0.00128 2.08460 A28 1.90491 0.00002 0.00007 -0.00091 -0.00085 1.90406 A29 1.92753 -0.00034 0.00075 -0.00184 -0.00110 1.92643 A30 1.98061 -0.00040 -0.00080 -0.00115 -0.00195 1.97866 A31 1.88060 -0.00009 -0.00329 -0.00221 -0.00551 1.87510 A32 1.87479 0.00055 0.00204 0.00432 0.00636 1.88115 A33 1.89219 0.00029 0.00110 0.00188 0.00298 1.89517 A34 1.92588 -0.00018 0.00193 0.00244 0.00437 1.93025 A35 1.93025 0.00019 0.00083 0.00185 0.00267 1.93292 A36 1.95498 -0.00027 -0.00273 -0.00587 -0.00859 1.94639 A37 1.89463 0.00000 -0.00015 0.00012 -0.00005 1.89458 A38 1.87467 0.00025 0.00103 0.00326 0.00431 1.87897 A39 1.88129 0.00003 -0.00091 -0.00172 -0.00264 1.87865 D1 2.33843 -0.00032 -0.00909 -0.07640 -0.08550 2.25293 D2 -1.41901 -0.00012 -0.01043 -0.05367 -0.06411 -1.48312 D3 -1.79860 -0.00022 -0.01019 -0.08274 -0.09292 -1.89151 D4 0.72715 -0.00001 -0.01154 -0.06001 -0.07153 0.65562 D5 0.21708 -0.00046 -0.00908 -0.08497 -0.09406 0.12302 D6 2.74283 -0.00025 -0.01043 -0.06224 -0.07267 2.67016 D7 3.12341 -0.00001 -0.01100 -0.02818 -0.03918 3.08423 D8 -1.06319 -0.00001 -0.00940 -0.02524 -0.03464 -1.09784 D9 1.03580 -0.00002 -0.01182 -0.03009 -0.04190 0.99389 D10 0.97873 0.00010 -0.00901 -0.01814 -0.02716 0.95157 D11 3.07531 0.00010 -0.00742 -0.01520 -0.02262 3.05269 D12 -1.10889 0.00009 -0.00983 -0.02005 -0.02988 -1.13877 D13 -1.04541 -0.00006 -0.00870 -0.02114 -0.02985 -1.07526 D14 1.05116 -0.00006 -0.00711 -0.01820 -0.02531 1.02585 D15 -3.13303 -0.00007 -0.00952 -0.02305 -0.03257 3.11758 D16 2.35130 0.00063 0.01884 0.02900 0.04786 2.39916 D17 -0.83016 0.00061 0.02597 0.02969 0.05568 -0.77448 D18 -0.14636 -0.00003 0.02069 0.00573 0.02640 -0.11996 D19 2.95537 -0.00005 0.02782 0.00642 0.03422 2.98958 D20 0.83990 0.00011 0.00665 -0.02731 -0.02066 0.81924 D21 2.90426 -0.00018 0.00312 -0.03166 -0.02854 2.87572 D22 -1.25018 -0.00034 0.00454 -0.03141 -0.02687 -1.27705 D23 -2.91176 -0.00001 0.00519 -0.00482 0.00037 -2.91140 D24 -0.84740 -0.00031 0.00166 -0.00918 -0.00751 -0.85491 D25 1.28134 -0.00046 0.00308 -0.00892 -0.00584 1.27550 D26 3.10956 -0.00013 0.00456 -0.00105 0.00352 3.11308 D27 -0.04192 -0.00025 0.00358 -0.00660 -0.00302 -0.04494 D28 0.00697 -0.00009 -0.00241 -0.00167 -0.00409 0.00288 D29 3.13867 -0.00021 -0.00339 -0.00722 -0.01062 3.12805 D30 -3.12698 0.00018 -0.00344 0.00322 -0.00023 -3.12721 D31 -0.01319 0.00007 -0.00251 -0.00080 -0.00331 -0.01650 D32 -0.02338 0.00015 0.00335 0.00383 0.00718 -0.01619 D33 3.09041 0.00004 0.00428 -0.00019 0.00410 3.09451 D34 0.01172 0.00000 0.00028 -0.00081 -0.00053 0.01119 D35 3.14061 -0.00005 -0.00084 -0.00265 -0.00348 3.13714 D36 -3.12012 0.00012 0.00124 0.00466 0.00589 -3.11423 D37 0.00878 0.00008 0.00012 0.00282 0.00294 0.01172 D38 -0.01414 0.00004 0.00100 0.00124 0.00224 -0.01190 D39 3.13816 -0.00005 -0.00134 -0.00147 -0.00280 3.13536 D40 3.14027 0.00009 0.00213 0.00310 0.00523 -3.13769 D41 0.00939 0.00000 -0.00021 0.00039 0.00018 0.00957 D42 -0.00227 0.00001 -0.00007 0.00087 0.00081 -0.00146 D43 -3.12159 -0.00006 -0.00174 -0.00086 -0.00260 -3.12419 D44 3.12863 0.00011 0.00226 0.00358 0.00585 3.13447 D45 0.00931 0.00004 0.00059 0.00184 0.00243 0.01174 D46 0.02140 -0.00012 -0.00216 -0.00350 -0.00566 0.01574 D47 -3.09235 -0.00002 -0.00313 0.00049 -0.00264 -3.09499 D48 3.14088 -0.00005 -0.00050 -0.00177 -0.00227 3.13862 D49 0.02713 0.00005 -0.00146 0.00222 0.00076 0.02789 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.242431 0.001800 NO RMS Displacement 0.054984 0.001200 NO Predicted change in Energy=-1.397639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161645 0.365730 -0.092638 2 7 0 0.014783 0.244196 1.360908 3 6 0 1.318475 0.120780 1.883765 4 6 0 1.737417 0.814240 3.034481 5 6 0 3.026537 0.641351 3.543321 6 6 0 3.935565 -0.210379 2.919484 7 6 0 3.529307 -0.905109 1.776234 8 6 0 2.242829 -0.752277 1.270288 9 1 0 1.936189 -1.335027 0.407099 10 1 0 4.216276 -1.587677 1.281978 11 1 0 4.938935 -0.336824 3.316136 12 1 0 3.321238 1.194820 4.431681 13 1 0 1.066979 1.505090 3.532891 14 6 0 -0.962022 0.999048 2.125693 15 1 0 -1.960102 0.807697 1.719577 16 1 0 -0.964444 0.671505 3.168625 17 1 0 -0.790553 2.090908 2.099680 18 6 0 -1.183443 -0.624420 -0.658606 19 1 0 -1.325867 -0.459666 -1.733413 20 1 0 -0.849874 -1.656125 -0.505476 21 1 0 -2.160037 -0.515680 -0.173357 22 1 0 -0.467365 1.397620 -0.335357 23 1 0 0.803737 0.213238 -0.580296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469249 0.000000 3 C 2.481315 1.410044 0.000000 4 C 3.685982 2.468454 1.407318 0.000000 5 C 4.843622 3.740498 2.437744 1.396654 0.000000 6 C 5.117804 4.243623 2.833998 2.427947 1.393179 7 C 4.327914 3.720924 2.439629 2.783921 2.401440 8 C 2.981443 2.442409 1.411741 2.412839 2.779042 9 H 2.746492 2.663737 2.163674 3.400293 3.864042 10 H 4.987139 4.584161 3.417341 3.871074 3.390828 11 H 6.174888 5.329895 3.920309 3.413796 2.160025 12 H 5.769517 4.611505 3.414161 2.146043 1.087364 13 H 3.994011 2.722955 2.167759 1.084054 2.141500 14 C 2.441862 1.452186 2.455717 2.854297 4.248084 15 H 2.591120 2.084789 3.353786 3.924367 5.312277 16 H 3.372510 2.099838 2.676917 2.708951 4.008645 17 H 2.859725 2.145856 2.894136 2.982342 4.330762 18 C 1.531270 2.503732 3.643977 4.923418 6.081307 19 H 2.174588 3.444936 4.518123 5.808558 6.928173 20 H 2.175314 2.800400 3.683423 5.032700 6.057865 21 H 2.185628 2.767892 4.091074 5.220063 6.484827 22 H 1.103257 2.107171 3.121546 4.069054 5.274793 23 H 1.092257 2.095633 2.518948 3.781478 4.704077 6 7 8 9 10 6 C 0.000000 7 C 1.398112 0.000000 8 C 2.424635 1.390814 0.000000 9 H 3.402120 2.144152 1.085689 0.000000 10 H 2.158049 1.087250 2.143017 2.455207 0.000000 11 H 1.086311 2.163631 3.409851 4.298301 2.494928 12 H 2.153769 3.391813 3.866336 4.951338 4.296976 13 H 3.398219 3.867553 3.405540 4.311887 4.954784 14 C 5.106777 4.890804 3.750990 4.098914 5.849595 15 H 6.102061 5.750698 4.505553 4.636264 6.639047 16 H 4.984966 4.961679 3.989667 4.479494 5.958456 17 H 5.320169 5.267061 4.239458 4.694357 6.266495 18 C 6.259265 5.311990 3.933995 3.372357 5.818134 19 H 7.028106 6.007392 4.673696 3.998632 6.409395 20 H 6.059783 4.994743 3.679008 2.949245 5.372667 21 H 6.842167 6.026707 4.639539 4.217502 6.627560 22 H 5.706615 5.072945 3.813831 3.714253 5.784830 23 H 4.715534 3.772621 2.535324 2.157434 4.284481 11 12 13 14 15 11 H 0.000000 12 H 2.491449 0.000000 13 H 4.293213 2.446585 0.000000 14 C 6.166279 4.868493 2.520541 0.000000 15 H 7.173259 5.949616 3.596899 1.094399 0.000000 16 H 5.990691 4.498471 2.225810 1.093159 1.763413 17 H 6.340402 4.811240 2.418203 1.105549 1.777344 18 C 7.305121 7.036534 5.212280 3.230634 2.882692 19 H 8.047409 7.895650 6.109005 4.141610 3.732506 20 H 7.060849 7.064106 5.475036 3.739729 3.500555 21 H 7.912267 7.360474 5.313513 3.002545 2.318297 22 H 6.750540 6.092561 4.162825 2.541715 2.607494 23 H 5.708294 5.693965 4.319316 3.325324 3.644393 16 17 18 19 20 16 H 0.000000 17 H 1.785381 0.000000 18 C 4.046613 3.890439 0.000000 19 H 5.043823 4.635147 1.096649 0.000000 20 H 4.350863 4.564057 1.095048 1.779301 0.000000 21 H 3.742686 3.719743 1.095914 1.769958 1.768458 22 H 3.612786 2.552353 2.169310 2.478124 3.082307 23 H 4.170238 3.640011 2.157936 2.513502 2.496907 21 22 23 21 H 0.000000 22 H 2.559708 0.000000 23 H 3.079104 1.754554 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.069230 -0.478407 0.635622 2 7 0 1.156959 0.386511 -0.124885 3 6 0 -0.230549 0.144805 -0.056874 4 6 0 -1.171087 1.184227 0.067765 5 6 0 -2.540093 0.909377 0.098152 6 6 0 -3.010731 -0.399535 0.019429 7 6 0 -2.084934 -1.439698 -0.105784 8 6 0 -0.720195 -1.175817 -0.152878 9 1 0 -0.022730 -1.995747 -0.294218 10 1 0 -2.429669 -2.467781 -0.185268 11 1 0 -4.076390 -0.608224 0.049315 12 1 0 -3.241252 1.734273 0.199552 13 1 0 -0.842408 2.213369 0.157261 14 6 0 1.609374 1.763406 -0.216138 15 1 0 2.667510 1.774812 -0.495292 16 1 0 1.058785 2.293979 -0.997381 17 1 0 1.504094 2.323287 0.731326 18 6 0 3.211045 -1.042239 -0.214754 19 1 0 3.897689 -1.632482 0.403931 20 1 0 2.820900 -1.684055 -1.011617 21 1 0 3.793042 -0.242820 -0.687232 22 1 0 2.482407 0.089981 1.486148 23 1 0 1.496955 -1.300888 1.070424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8213484 0.8554994 0.6809277 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 510.9385505652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001842 -0.000772 -0.000830 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529236559 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000543294 -0.001155496 -0.000351344 2 7 0.002740677 0.001405568 0.001252044 3 6 -0.002309293 -0.000095977 -0.002339360 4 6 0.000332704 -0.000036812 0.000986872 5 6 -0.000263980 -0.000184429 -0.000425188 6 6 0.000296989 -0.000176172 -0.000081397 7 6 -0.000247249 0.000278751 0.000432339 8 6 0.000228560 0.000067689 0.000078345 9 1 0.000073068 -0.000170032 -0.000108175 10 1 -0.000080287 -0.000030792 -0.000151094 11 1 -0.000114955 -0.000007807 -0.000011595 12 1 -0.000142059 0.000024688 0.000052187 13 1 -0.000073446 0.000125887 -0.000099971 14 6 -0.000411078 -0.000072361 -0.000220110 15 1 0.000199517 0.000176844 -0.000250724 16 1 0.000052451 -0.000099521 0.000223947 17 1 0.000147143 -0.000324852 0.000338697 18 6 -0.000253175 -0.000051216 0.000329300 19 1 0.000213588 0.000039206 0.000068554 20 1 0.000066333 -0.000036619 0.000018530 21 1 -0.000021169 0.000083084 -0.000171496 22 1 -0.000126024 -0.000112917 0.000009629 23 1 0.000234979 0.000353286 0.000420008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740677 RMS 0.000625180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728253 RMS 0.000321883 Search for a local minimum. Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.15D-04 DEPred=-1.40D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 3.5872D+00 7.2753D-01 Trust test= 1.54D+00 RLast= 2.43D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00335 0.00793 0.01385 0.01835 Eigenvalues --- 0.02707 0.02769 0.02829 0.02844 0.02859 Eigenvalues --- 0.02872 0.02873 0.02882 0.03225 0.04321 Eigenvalues --- 0.05467 0.05525 0.05577 0.07224 0.07891 Eigenvalues --- 0.09688 0.13401 0.15436 0.15757 0.15994 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16052 Eigenvalues --- 0.16108 0.16225 0.16779 0.21514 0.22001 Eigenvalues --- 0.22412 0.22674 0.23822 0.28443 0.30048 Eigenvalues --- 0.31512 0.31899 0.32053 0.32080 0.32238 Eigenvalues --- 0.32302 0.32523 0.33054 0.33180 0.33236 Eigenvalues --- 0.33266 0.33324 0.33899 0.37931 0.39462 Eigenvalues --- 0.42209 0.48214 0.50363 0.53393 0.56658 Eigenvalues --- 0.56966 0.58758 0.65964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.67800985D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17629 -1.30572 0.02494 0.10449 Iteration 1 RMS(Cart)= 0.09183826 RMS(Int)= 0.00245654 Iteration 2 RMS(Cart)= 0.00423326 RMS(Int)= 0.00011607 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00011588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77648 -0.00034 0.00296 -0.00087 0.00209 2.77856 R2 2.89368 -0.00011 0.00117 -0.00046 0.00071 2.89439 R3 2.08485 -0.00008 -0.00389 -0.00049 -0.00438 2.08047 R4 2.06407 -0.00003 0.00133 0.00000 0.00133 2.06540 R5 2.66460 -0.00273 -0.01235 -0.00369 -0.01604 2.64856 R6 2.74423 -0.00011 -0.00070 -0.00025 -0.00095 2.74329 R7 2.65945 0.00045 -0.00182 0.00134 -0.00048 2.65896 R8 2.66780 0.00002 -0.00220 0.00117 -0.00103 2.66678 R9 2.63929 -0.00037 -0.00243 -0.00048 -0.00290 2.63639 R10 2.04857 0.00008 -0.00061 0.00052 -0.00009 2.04848 R11 2.63273 0.00002 -0.00172 0.00031 -0.00141 2.63131 R12 2.05482 0.00002 0.00044 0.00018 0.00062 2.05544 R13 2.64205 -0.00021 -0.00298 -0.00030 -0.00328 2.63877 R14 2.05283 -0.00011 -0.00027 0.00004 -0.00023 2.05260 R15 2.62826 -0.00019 -0.00129 0.00020 -0.00110 2.62716 R16 2.05461 0.00004 0.00039 0.00027 0.00065 2.05526 R17 2.05166 0.00015 -0.00043 -0.00009 -0.00051 2.05114 R18 2.06811 -0.00012 0.00044 0.00024 0.00068 2.06880 R19 2.06577 0.00024 0.00174 -0.00058 0.00115 2.06693 R20 2.08918 -0.00031 -0.00092 -0.00068 -0.00160 2.08758 R21 2.07237 -0.00009 0.00020 0.00018 0.00038 2.07275 R22 2.06934 0.00006 0.00048 0.00030 0.00077 2.07012 R23 2.07098 -0.00005 0.00072 -0.00005 0.00066 2.07164 A1 1.97392 0.00011 -0.00195 -0.00047 -0.00244 1.97148 A2 1.90529 0.00012 -0.00821 0.00080 -0.00742 1.89788 A3 1.90077 -0.00049 0.00584 -0.00334 0.00249 1.90326 A4 1.91619 -0.00011 0.00037 -0.00058 -0.00024 1.91595 A5 1.91185 0.00038 0.00390 0.00405 0.00794 1.91979 A6 1.85175 -0.00002 0.00021 -0.00049 -0.00027 1.85148 A7 2.07728 -0.00031 0.00447 0.00775 0.01154 2.08882 A8 1.97931 0.00048 0.00516 0.00367 0.00813 1.98744 A9 2.06249 0.00006 0.00483 0.00714 0.01129 2.07378 A10 2.13566 -0.00028 -0.00174 -0.00234 -0.00408 2.13158 A11 2.09251 0.00038 0.00043 0.00422 0.00465 2.09716 A12 2.05458 -0.00010 0.00151 -0.00194 -0.00044 2.05414 A13 2.10792 -0.00008 -0.00180 0.00101 -0.00080 2.10712 A14 2.10116 -0.00006 0.00233 -0.00093 0.00138 2.10255 A15 2.07398 0.00014 -0.00063 -0.00007 -0.00072 2.07326 A16 2.11156 0.00018 0.00224 0.00034 0.00258 2.11414 A17 2.07693 -0.00024 -0.00213 -0.00049 -0.00262 2.07431 A18 2.09459 0.00006 -0.00015 0.00018 0.00002 2.09462 A19 2.07184 -0.00016 -0.00215 -0.00063 -0.00279 2.06905 A20 2.10636 0.00006 0.00061 0.00027 0.00087 2.10723 A21 2.10497 0.00010 0.00159 0.00036 0.00194 2.10690 A22 2.10789 0.00023 0.00208 0.00042 0.00249 2.11038 A23 2.09449 0.00005 -0.00011 0.00026 0.00015 2.09464 A24 2.08066 -0.00028 -0.00189 -0.00069 -0.00258 2.07807 A25 2.11241 -0.00006 -0.00172 0.00079 -0.00094 2.11147 A26 2.08577 0.00018 0.00417 0.00027 0.00444 2.09021 A27 2.08460 -0.00012 -0.00258 -0.00102 -0.00359 2.08101 A28 1.90406 -0.00015 -0.00066 -0.00160 -0.00227 1.90179 A29 1.92643 -0.00008 -0.00271 0.00199 -0.00073 1.92571 A30 1.97866 0.00005 -0.00200 0.00086 -0.00114 1.97752 A31 1.87510 0.00022 -0.00613 0.00121 -0.00495 1.87015 A32 1.88115 0.00008 0.00827 -0.00066 0.00762 1.88877 A33 1.89517 -0.00011 0.00322 -0.00182 0.00139 1.89656 A34 1.93025 -0.00028 0.00331 0.00145 0.00476 1.93501 A35 1.93292 -0.00004 0.00292 0.00050 0.00341 1.93633 A36 1.94639 0.00015 -0.00834 -0.00270 -0.01104 1.93535 A37 1.89458 0.00008 -0.00029 -0.00053 -0.00084 1.89374 A38 1.87897 0.00005 0.00458 0.00109 0.00569 1.88466 A39 1.87865 0.00005 -0.00212 0.00022 -0.00191 1.87675 D1 2.25293 -0.00030 -0.07337 -0.07316 -0.14658 2.10636 D2 -1.48312 0.00011 -0.04886 -0.04081 -0.08965 -1.57277 D3 -1.89151 -0.00028 -0.08021 -0.07365 -0.15388 -2.04539 D4 0.65562 0.00013 -0.05571 -0.04130 -0.09696 0.55867 D5 0.12302 -0.00051 -0.08121 -0.07562 -0.15688 -0.03385 D6 2.67016 -0.00010 -0.05671 -0.04328 -0.09995 2.57020 D7 3.08423 0.00023 -0.03016 0.01229 -0.01788 3.06635 D8 -1.09784 0.00012 -0.02642 0.01290 -0.01351 -1.11135 D9 0.99389 0.00026 -0.03266 0.01173 -0.02093 0.97296 D10 0.95157 0.00008 -0.01850 0.01202 -0.00648 0.94509 D11 3.05269 -0.00003 -0.01476 0.01263 -0.00212 3.05057 D12 -1.13877 0.00011 -0.02099 0.01145 -0.00953 -1.14830 D13 -1.07526 -0.00005 -0.02121 0.01061 -0.01061 -1.08587 D14 1.02585 -0.00015 -0.01747 0.01122 -0.00625 1.01961 D15 3.11758 -0.00002 -0.02371 0.01004 -0.01366 3.10392 D16 2.39916 0.00055 0.05457 0.05330 0.10794 2.50710 D17 -0.77448 0.00031 0.06212 0.05118 0.11337 -0.66111 D18 -0.11996 -0.00001 0.02878 0.02056 0.04927 -0.07069 D19 2.98958 -0.00025 0.03633 0.01845 0.05470 3.04428 D20 0.81924 -0.00039 -0.02845 -0.03455 -0.06304 0.75620 D21 2.87572 -0.00025 -0.03794 -0.03287 -0.07083 2.80489 D22 -1.27705 -0.00042 -0.03718 -0.03315 -0.07037 -1.34742 D23 -2.91140 -0.00012 -0.00431 -0.00226 -0.00654 -2.91793 D24 -0.85491 0.00002 -0.01380 -0.00058 -0.01433 -0.86925 D25 1.27550 -0.00015 -0.01304 -0.00086 -0.01387 1.26163 D26 3.11308 -0.00020 0.00145 -0.00112 0.00030 3.11338 D27 -0.04494 -0.00021 -0.00714 -0.00040 -0.00757 -0.05251 D28 0.00288 0.00002 -0.00594 0.00085 -0.00510 -0.00222 D29 3.12805 0.00001 -0.01453 0.00157 -0.01296 3.11508 D30 -3.12721 0.00021 0.00296 0.00059 0.00352 -3.12369 D31 -0.01650 0.00015 -0.00184 0.00194 0.00008 -0.01642 D32 -0.01619 -0.00002 0.01009 -0.00144 0.00864 -0.00755 D33 3.09451 -0.00009 0.00529 -0.00009 0.00520 3.09971 D34 0.01119 -0.00002 -0.00061 -0.00048 -0.00109 0.01010 D35 3.13714 0.00002 -0.00390 0.00126 -0.00264 3.13450 D36 -3.11423 0.00000 0.00784 -0.00118 0.00663 -3.10760 D37 0.01172 0.00003 0.00454 0.00055 0.00508 0.01680 D38 -0.01190 0.00000 0.00325 0.00065 0.00391 -0.00799 D39 3.13536 0.00003 -0.00320 0.00135 -0.00184 3.13351 D40 -3.13769 -0.00003 0.00660 -0.00109 0.00550 -3.13219 D41 0.00957 -0.00001 0.00014 -0.00039 -0.00026 0.00931 D42 -0.00146 0.00000 0.00084 -0.00124 -0.00039 -0.00186 D43 -3.12419 0.00001 -0.00368 -0.00046 -0.00414 -3.12833 D44 3.13447 -0.00003 0.00728 -0.00194 0.00535 3.13982 D45 0.01174 -0.00002 0.00277 -0.00116 0.00161 0.01335 D46 0.01574 0.00001 -0.00770 0.00168 -0.00601 0.00973 D47 -3.09499 0.00007 -0.00302 0.00031 -0.00273 -3.09771 D48 3.13862 0.00000 -0.00320 0.00091 -0.00227 3.13634 D49 0.02789 0.00006 0.00148 -0.00046 0.00101 0.02890 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.322676 0.001800 NO RMS Displacement 0.091901 0.001200 NO Predicted change in Energy=-1.803792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185196 0.380487 -0.098586 2 7 0 0.012836 0.320372 1.357129 3 6 0 1.304270 0.153621 1.875542 4 6 0 1.722085 0.785640 3.061210 5 6 0 3.003909 0.572628 3.569051 6 6 0 3.908664 -0.258927 2.914223 7 6 0 3.503757 -0.888733 1.735554 8 6 0 2.225493 -0.694409 1.224645 9 1 0 1.925580 -1.229425 0.329132 10 1 0 4.186964 -1.552975 1.211269 11 1 0 4.907618 -0.414338 3.311390 12 1 0 3.297170 1.082022 4.484252 13 1 0 1.059501 1.465426 3.584609 14 6 0 -0.949548 1.100663 2.113668 15 1 0 -1.947271 0.940310 1.692555 16 1 0 -0.980031 0.762214 3.153310 17 1 0 -0.739500 2.185137 2.100924 18 6 0 -1.117063 -0.717280 -0.620571 19 1 0 -1.301407 -0.595093 -1.694892 20 1 0 -0.685329 -1.709965 -0.452609 21 1 0 -2.084319 -0.686433 -0.105534 22 1 0 -0.591973 1.369647 -0.359665 23 1 0 0.786706 0.312447 -0.593908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470353 0.000000 3 C 2.483376 1.401555 0.000000 4 C 3.712975 2.458027 1.407063 0.000000 5 C 4.864039 3.728639 2.435634 1.395117 0.000000 6 C 5.123042 4.235280 2.834065 2.427726 1.392431 7 C 4.310842 3.713713 2.438000 2.781231 2.397318 8 C 2.952586 2.437864 1.411197 2.411833 2.776248 9 H 2.688891 2.667815 2.165694 3.400905 3.860993 10 H 4.956791 4.577559 3.415210 3.868725 3.387764 11 H 6.180326 5.321449 3.920249 3.413233 2.159768 12 H 5.798399 4.598462 3.411590 2.143311 1.087694 13 H 4.036371 2.714466 2.168330 1.084007 2.139639 14 C 2.448868 1.451685 2.456275 2.852139 4.245796 15 H 2.574198 2.082992 3.350356 3.919351 5.307600 16 H 3.369318 2.099351 2.687211 2.703786 4.010058 17 H 2.898596 2.143966 2.890475 2.990006 4.332285 18 C 1.531645 2.502937 3.584955 4.886209 6.016577 19 H 2.178504 3.446759 4.483093 5.802451 6.899885 20 H 2.178406 2.807998 3.584933 4.936660 5.915611 21 H 2.178310 2.747927 4.014086 5.165654 6.401396 22 H 1.100939 2.100990 3.173422 4.171129 5.385203 23 H 1.092963 2.098925 2.528099 3.802465 4.723760 6 7 8 9 10 6 C 0.000000 7 C 1.396376 0.000000 8 C 2.424332 1.390233 0.000000 9 H 3.399587 2.141200 1.085419 0.000000 10 H 2.156865 1.087596 2.141187 2.448818 0.000000 11 H 1.086187 2.163130 3.409800 4.295437 2.495264 12 H 2.153383 3.388494 3.863837 4.948643 4.295039 13 H 3.397137 3.864641 3.404976 4.313983 4.952223 14 C 5.107993 4.892095 3.754136 4.108557 5.851485 15 H 6.101035 5.749866 4.505908 4.643883 6.639047 16 H 4.999923 4.983975 4.014584 4.514995 5.985772 17 H 5.314163 5.252370 4.225025 4.679864 6.247801 18 C 6.161395 5.189672 3.818118 3.228297 5.673334 19 H 6.964323 5.911327 4.579583 3.861669 6.283751 20 H 5.877571 4.796969 3.509617 2.767468 5.150958 21 H 6.724399 5.887030 4.510423 4.069774 6.466363 22 H 5.798821 5.124961 3.835164 3.683434 5.817885 23 H 4.730758 3.775128 2.528043 2.127535 4.277875 11 12 13 14 15 11 H 0.000000 12 H 2.491634 0.000000 13 H 4.291406 2.442031 0.000000 14 C 6.167346 4.863602 2.516545 0.000000 15 H 7.172531 5.942880 3.591142 1.094761 0.000000 16 H 6.006136 4.490894 2.200050 1.093770 1.760988 17 H 6.333438 4.815788 2.440432 1.104701 1.781873 18 C 7.200616 6.984422 5.213941 3.287711 2.964355 19 H 7.977940 7.882985 6.139443 4.183841 3.774838 20 H 6.864939 6.930229 5.424635 3.815131 3.635682 21 H 7.786950 7.290679 5.303892 3.066966 2.428621 22 H 6.848704 6.218657 4.277130 2.513482 2.496552 23 H 5.723764 5.716851 4.343246 3.311621 3.618945 16 17 18 19 20 16 H 0.000000 17 H 1.786079 0.000000 18 C 4.055842 3.996638 0.000000 19 H 5.044862 4.738527 1.096850 0.000000 20 H 4.381914 4.657819 1.095458 1.779258 0.000000 21 H 3.733376 3.863018 1.096265 1.774078 1.767838 22 H 3.586162 2.596399 2.167731 2.479180 3.082428 23 H 4.167169 3.619170 2.164576 2.529034 2.505395 21 22 23 21 H 0.000000 22 H 2.553262 0.000000 23 H 3.078808 1.753082 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.091978 -0.464471 0.626799 2 7 0 1.157003 0.425188 -0.077664 3 6 0 -0.218704 0.160807 -0.034212 4 6 0 -1.176997 1.189499 0.023168 5 6 0 -2.540432 0.893991 0.031622 6 6 0 -2.991880 -0.422736 -0.004240 7 6 0 -2.048170 -1.450492 -0.058985 8 6 0 -0.686738 -1.169740 -0.079671 9 1 0 0.021922 -1.987568 -0.163884 10 1 0 -2.374554 -2.487135 -0.100317 11 1 0 -4.054835 -0.645722 0.010132 12 1 0 -3.254581 1.712769 0.083319 13 1 0 -0.867197 2.226494 0.084314 14 6 0 1.602419 1.804812 -0.152715 15 1 0 2.667001 1.821617 -0.407438 16 1 0 1.071593 2.332760 -0.950103 17 1 0 1.464523 2.360573 0.791997 18 6 0 3.124140 -1.105512 -0.305748 19 1 0 3.849073 -1.700010 0.263570 20 1 0 2.637648 -1.758801 -1.038255 21 1 0 3.677049 -0.339685 -0.862164 22 1 0 2.606052 0.112267 1.411127 23 1 0 1.523595 -1.240835 1.145228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7519955 0.8729140 0.6867426 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.7243093289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002332 -0.001732 -0.000425 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529501664 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -0.000184656 -0.001750823 0.000925245 2 7 0.000210309 0.002445728 -0.001558495 3 6 -0.001501693 -0.000164766 -0.002259617 4 6 0.000568274 0.000659145 0.001533129 5 6 0.000007762 0.000765285 0.000888962 6 6 0.001013158 -0.000012557 0.000293258 7 6 0.000470450 -0.000617610 -0.000614543 8 6 0.000644132 -0.001026782 -0.000046699 9 1 0.000038838 -0.000182388 0.000039656 10 1 -0.000111613 0.000094266 -0.000048383 11 1 -0.000115836 -0.000135811 0.000037222 12 1 -0.000094370 -0.000129436 -0.000041227 13 1 -0.000146387 -0.000167220 0.000018589 14 6 -0.000593528 -0.001486772 0.000319618 15 1 0.000462453 0.000678746 -0.000394351 16 1 0.000121309 0.000376830 0.000204601 17 1 -0.000270501 -0.000154782 0.000368546 18 6 -0.000315560 -0.000005484 0.000674083 19 1 0.000162362 0.000108367 0.000169828 20 1 0.000102798 0.000260634 0.000051494 21 1 -0.000168337 -0.000091783 -0.000614338 22 1 -0.000245919 0.000091189 -0.000148201 23 1 -0.000053445 0.000446023 0.000201625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002445728 RMS 0.000695670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118296 RMS 0.000419544 Search for a local minimum. Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.65D-04 DEPred=-1.80D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 3.5872D+00 1.1411D+00 Trust test= 1.47D+00 RLast= 3.80D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00266 0.00781 0.01408 0.01671 Eigenvalues --- 0.02722 0.02771 0.02832 0.02848 0.02862 Eigenvalues --- 0.02872 0.02873 0.02884 0.03167 0.04308 Eigenvalues --- 0.05481 0.05496 0.05620 0.07230 0.08056 Eigenvalues --- 0.09652 0.13291 0.15454 0.15783 0.15995 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16051 Eigenvalues --- 0.16127 0.16229 0.16959 0.21545 0.22020 Eigenvalues --- 0.22567 0.22873 0.23871 0.28492 0.30150 Eigenvalues --- 0.31558 0.31910 0.32071 0.32084 0.32236 Eigenvalues --- 0.32262 0.32533 0.33057 0.33199 0.33237 Eigenvalues --- 0.33251 0.33532 0.34002 0.37968 0.39702 Eigenvalues --- 0.41687 0.48549 0.50503 0.53421 0.56606 Eigenvalues --- 0.56971 0.59506 0.76653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.40704686D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17350 -1.10375 -0.33866 0.29276 -0.02385 Iteration 1 RMS(Cart)= 0.14054431 RMS(Int)= 0.01720561 Iteration 2 RMS(Cart)= 0.04780373 RMS(Int)= 0.00101311 Iteration 3 RMS(Cart)= 0.00116968 RMS(Int)= 0.00062736 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00062736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77856 -0.00118 0.00156 -0.00316 -0.00161 2.77696 R2 2.89439 -0.00016 0.00056 0.00032 0.00089 2.89527 R3 2.08047 0.00021 -0.00477 -0.00219 -0.00696 2.07352 R4 2.06540 -0.00016 0.00145 0.00210 0.00355 2.06895 R5 2.64856 0.00074 -0.01885 -0.00351 -0.02236 2.62619 R6 2.74329 0.00013 -0.00155 0.00028 -0.00127 2.74202 R7 2.65896 0.00212 -0.00045 0.00364 0.00319 2.66215 R8 2.66678 0.00157 -0.00104 0.00261 0.00156 2.66834 R9 2.63639 0.00057 -0.00317 -0.00035 -0.00352 2.63287 R10 2.04848 0.00000 0.00008 -0.00013 -0.00005 2.04842 R11 2.63131 0.00097 -0.00165 0.00154 -0.00011 2.63120 R12 2.05544 -0.00012 0.00075 -0.00027 0.00048 2.05592 R13 2.63877 0.00100 -0.00350 0.00059 -0.00291 2.63586 R14 2.05260 -0.00007 -0.00026 -0.00008 -0.00035 2.05225 R15 2.62716 0.00069 -0.00145 0.00118 -0.00028 2.62688 R16 2.05526 -0.00011 0.00078 -0.00025 0.00054 2.05579 R17 2.05114 0.00004 -0.00019 -0.00074 -0.00094 2.05021 R18 2.06880 -0.00037 0.00090 -0.00089 0.00001 2.06880 R19 2.06693 0.00007 0.00194 -0.00010 0.00184 2.06877 R20 2.08758 -0.00021 -0.00202 -0.00008 -0.00211 2.08548 R21 2.07275 -0.00018 0.00035 0.00028 0.00063 2.07338 R22 2.07012 -0.00019 0.00089 -0.00064 0.00025 2.07036 R23 2.07164 -0.00015 0.00092 -0.00003 0.00089 2.07253 A1 1.97148 0.00037 -0.00351 0.00274 -0.00086 1.97062 A2 1.89788 0.00011 -0.00840 -0.00537 -0.01382 1.88406 A3 1.90326 -0.00040 0.00174 0.00385 0.00552 1.90878 A4 1.91595 -0.00026 -0.00030 -0.00231 -0.00270 1.91325 A5 1.91979 0.00019 0.01133 0.00259 0.01388 1.93367 A6 1.85148 -0.00003 -0.00079 -0.00185 -0.00263 1.84885 A7 2.08882 0.00015 0.01432 0.01021 0.02079 2.10961 A8 1.98744 0.00020 0.00980 0.01287 0.01886 2.00630 A9 2.07378 -0.00008 0.01384 0.00865 0.01867 2.09245 A10 2.13158 -0.00036 -0.00457 -0.00382 -0.00836 2.12322 A11 2.09716 0.00111 0.00489 0.00600 0.01091 2.10808 A12 2.05414 -0.00076 -0.00035 -0.00209 -0.00243 2.05171 A13 2.10712 0.00039 -0.00102 0.00147 0.00043 2.10755 A14 2.10255 -0.00032 0.00090 -0.00108 -0.00019 2.10236 A15 2.07326 -0.00007 -0.00003 -0.00035 -0.00039 2.07288 A16 2.11414 -0.00006 0.00279 -0.00009 0.00270 2.11683 A17 2.07431 0.00000 -0.00284 -0.00008 -0.00292 2.07138 A18 2.09462 0.00007 0.00003 0.00021 0.00024 2.09485 A19 2.06905 0.00004 -0.00293 -0.00043 -0.00335 2.06570 A20 2.10723 0.00000 0.00088 0.00030 0.00119 2.10841 A21 2.10690 -0.00005 0.00204 0.00012 0.00216 2.10906 A22 2.11038 0.00016 0.00268 0.00099 0.00366 2.11404 A23 2.09464 0.00001 0.00017 0.00003 0.00020 2.09484 A24 2.07807 -0.00017 -0.00281 -0.00101 -0.00382 2.07426 A25 2.11147 0.00023 -0.00111 0.00016 -0.00096 2.11050 A26 2.09021 0.00000 0.00423 0.00165 0.00588 2.09609 A27 2.08101 -0.00023 -0.00324 -0.00173 -0.00497 2.07604 A28 1.90179 -0.00012 -0.00288 -0.00122 -0.00411 1.89769 A29 1.92571 0.00033 -0.00106 0.00465 0.00358 1.92929 A30 1.97752 0.00036 -0.00094 0.00054 -0.00040 1.97712 A31 1.87015 0.00035 -0.00373 0.00097 -0.00276 1.86739 A32 1.88877 -0.00041 0.00754 -0.00153 0.00602 1.89478 A33 1.89656 -0.00050 0.00107 -0.00348 -0.00241 1.89415 A34 1.93501 -0.00040 0.00496 0.00101 0.00597 1.94098 A35 1.93633 -0.00034 0.00360 -0.00030 0.00328 1.93961 A36 1.93535 0.00081 -0.01198 -0.00086 -0.01283 1.92252 A37 1.89374 0.00022 -0.00080 -0.00061 -0.00144 1.89230 A38 1.88466 -0.00026 0.00632 0.00062 0.00698 1.89164 A39 1.87675 -0.00002 -0.00203 0.00013 -0.00192 1.87482 D1 2.10636 -0.00032 -0.17949 -0.12311 -0.30283 1.80353 D2 -1.57277 0.00018 -0.10994 -0.06201 -0.17179 -1.74456 D3 -2.04539 -0.00033 -0.18831 -0.12806 -0.31652 -2.36191 D4 0.55867 0.00016 -0.11876 -0.06695 -0.18548 0.37319 D5 -0.03385 -0.00052 -0.19289 -0.13109 -0.32417 -0.35803 D6 2.57020 -0.00003 -0.12334 -0.06998 -0.19313 2.37707 D7 3.06635 0.00026 -0.02017 0.01327 -0.00694 3.05941 D8 -1.11135 0.00003 -0.01547 0.01298 -0.00250 -1.11385 D9 0.97296 0.00032 -0.02352 0.01239 -0.01113 0.96183 D10 0.94509 0.00006 -0.00673 0.01994 0.01319 0.95828 D11 3.05057 -0.00017 -0.00202 0.01965 0.01763 3.06820 D12 -1.14830 0.00012 -0.01007 0.01906 0.00900 -1.13930 D13 -1.08587 0.00014 -0.01214 0.02203 0.00988 -1.07599 D14 1.01961 -0.00008 -0.00744 0.02174 0.01432 1.03393 D15 3.10392 0.00020 -0.01549 0.02115 0.00569 3.10961 D16 2.50710 0.00038 0.11584 0.07979 0.19588 2.70298 D17 -0.66111 0.00001 0.11771 0.08387 0.20184 -0.45927 D18 -0.07069 -0.00023 0.04423 0.01438 0.05835 -0.01234 D19 3.04428 -0.00060 0.04610 0.01846 0.06430 3.10859 D20 0.75620 -0.00079 -0.07930 -0.06101 -0.14041 0.61579 D21 2.80489 -0.00025 -0.08617 -0.05787 -0.14414 2.66074 D22 -1.34742 -0.00041 -0.08623 -0.05856 -0.14490 -1.49232 D23 -2.91793 -0.00023 -0.01020 0.00003 -0.01006 -2.92800 D24 -0.86925 0.00031 -0.01707 0.00317 -0.01379 -0.88304 D25 1.26163 0.00016 -0.01713 0.00248 -0.01455 1.24708 D26 3.11338 -0.00019 -0.00212 0.00385 0.00169 3.11507 D27 -0.05251 -0.00008 -0.01076 0.00604 -0.00475 -0.05725 D28 -0.00222 0.00014 -0.00403 -0.00025 -0.00428 -0.00650 D29 3.11508 0.00025 -0.01266 0.00194 -0.01072 3.10436 D30 -3.12369 0.00016 0.00578 -0.00392 0.00183 -3.12186 D31 -0.01642 0.00014 0.00117 -0.00120 -0.00007 -0.01649 D32 -0.00755 -0.00018 0.00750 -0.00005 0.00744 -0.00011 D33 3.09971 -0.00021 0.00289 0.00267 0.00555 3.10526 D34 0.01010 -0.00003 -0.00155 -0.00002 -0.00157 0.00853 D35 3.13450 0.00007 -0.00275 0.00208 -0.00067 3.13383 D36 -3.10760 -0.00013 0.00693 -0.00217 0.00475 -3.10285 D37 0.01680 -0.00003 0.00573 -0.00007 0.00566 0.02246 D38 -0.00799 -0.00005 0.00377 0.00061 0.00438 -0.00361 D39 3.13351 0.00009 -0.00134 0.00156 0.00022 3.13374 D40 -3.13219 -0.00015 0.00501 -0.00152 0.00349 -3.12870 D41 0.00931 -0.00001 -0.00010 -0.00056 -0.00067 0.00865 D42 -0.00186 0.00001 -0.00032 -0.00091 -0.00123 -0.00308 D43 -3.12833 0.00008 -0.00348 -0.00182 -0.00532 -3.13365 D44 3.13982 -0.00013 0.00479 -0.00187 0.00293 -3.14043 D45 0.01335 -0.00007 0.00163 -0.00277 -0.00116 0.01219 D46 0.00973 0.00011 -0.00543 0.00065 -0.00479 0.00494 D47 -3.09771 0.00013 -0.00097 -0.00213 -0.00312 -3.10084 D48 3.13634 0.00005 -0.00227 0.00156 -0.00071 3.13563 D49 0.02890 0.00007 0.00220 -0.00122 0.00095 0.02985 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.635432 0.001800 NO RMS Displacement 0.171737 0.001200 NO Predicted change in Energy=-2.397088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243164 0.412763 -0.108309 2 7 0 0.010853 0.467893 1.338023 3 6 0 1.278210 0.215974 1.849560 4 6 0 1.693174 0.741894 3.088830 5 6 0 2.956865 0.451654 3.598733 6 6 0 3.850786 -0.355212 2.899754 7 6 0 3.450574 -0.875711 1.669110 8 6 0 2.190649 -0.602876 1.149021 9 1 0 1.901785 -1.057020 0.207019 10 1 0 4.124614 -1.515415 1.103485 11 1 0 4.836630 -0.570480 3.301219 12 1 0 3.245258 0.881752 4.555535 13 1 0 1.043669 1.403938 3.649946 14 6 0 -0.925846 1.278554 2.093578 15 1 0 -1.918652 1.180829 1.642697 16 1 0 -1.004868 0.915128 3.123209 17 1 0 -0.655289 2.348158 2.119041 18 6 0 -0.965985 -0.867803 -0.538488 19 1 0 -1.215346 -0.843134 -1.606674 20 1 0 -0.349072 -1.752787 -0.347339 21 1 0 -1.895697 -0.986420 0.031073 22 1 0 -0.849261 1.286549 -0.378718 23 1 0 0.703030 0.524812 -0.647607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469503 0.000000 3 C 2.487279 1.389722 0.000000 4 C 3.752257 2.443483 1.408751 0.000000 5 C 4.897332 3.713497 2.435782 1.393253 0.000000 6 C 5.137962 4.226297 2.836778 2.427896 1.392372 7 C 4.296869 3.707637 2.437931 2.778617 2.393552 8 C 2.921617 2.435935 1.412025 2.412208 2.774924 9 H 2.619255 2.679580 2.169631 3.403593 3.859146 10 H 4.925830 4.572915 3.414140 3.866386 3.385153 11 H 6.196448 5.312296 3.922777 3.413027 2.160275 12 H 5.842986 4.580944 3.410988 2.140035 1.087946 13 H 4.094247 2.699608 2.169714 1.083979 2.137705 14 C 2.462510 1.451014 2.458960 2.852683 4.245551 15 H 2.542284 2.079446 3.345694 3.915259 5.303625 16 H 3.357867 2.102046 2.706186 2.703817 4.016996 17 H 2.979378 2.142226 2.890891 3.005970 4.339801 18 C 1.532114 2.501917 3.451631 4.776996 5.852035 19 H 2.183463 3.448709 4.391479 5.746265 6.795593 20 H 2.181275 2.810945 3.369041 4.711844 5.600024 21 H 2.169794 2.730948 3.850498 5.021648 6.192222 22 H 1.097259 2.087389 3.261516 4.334111 5.568102 23 H 1.094842 2.103586 2.581096 3.871495 4.807965 6 7 8 9 10 6 C 0.000000 7 C 1.394838 0.000000 8 C 2.425377 1.390088 0.000000 9 H 3.397346 2.137599 1.084923 0.000000 10 H 2.155838 1.087880 2.138930 2.440235 0.000000 11 H 1.086004 2.162891 3.410898 4.292332 2.495978 12 H 2.153684 3.385600 3.862726 4.947054 4.293755 13 H 3.396660 3.861827 3.405509 4.318150 4.949678 14 C 5.112272 4.896334 3.760918 4.124258 5.856082 15 H 6.101314 5.749665 4.506848 4.654554 6.639394 16 H 5.024049 5.017218 4.051306 4.565321 6.024816 17 H 5.312479 5.239646 4.212945 4.667943 6.229448 18 C 5.940163 4.937565 3.589180 2.969122 5.387919 19 H 6.797915 5.701108 4.387754 3.612719 6.025952 20 H 5.489594 4.390062 3.164108 2.420282 4.709045 21 H 6.453667 5.592677 4.253838 3.802211 6.137919 22 H 5.961057 5.230445 3.891653 3.661100 5.898081 23 H 4.823544 3.857155 2.590862 2.160923 4.351561 11 12 13 14 15 11 H 0.000000 12 H 2.492940 0.000000 13 H 4.290279 2.437163 0.000000 14 C 6.171180 4.859712 2.513363 0.000000 15 H 7.172979 5.936333 3.585272 1.094764 0.000000 16 H 6.030076 4.485114 2.170920 1.094743 1.759976 17 H 6.330653 4.827123 2.474203 1.103586 1.784838 18 C 6.964345 6.837001 5.171315 3.396503 3.140388 19 H 7.796677 7.800324 6.146913 4.275188 3.892233 20 H 6.449910 6.625571 5.280430 3.934435 3.876846 21 H 7.496072 7.098609 5.239269 3.213199 2.700894 22 H 7.022810 6.424625 4.452764 2.473495 2.289299 23 H 5.820614 5.801984 4.399757 3.276501 3.542466 16 17 18 19 20 16 H 0.000000 17 H 1.784414 0.000000 18 C 4.072883 4.183467 0.000000 19 H 5.050502 4.937506 1.097183 0.000000 20 H 4.426346 4.795264 1.095590 1.778714 0.000000 21 H 3.737749 4.125244 1.096737 1.779219 1.767077 22 H 3.525005 2.720927 2.163419 2.485446 3.080379 23 H 4.157922 3.581056 2.176440 2.543865 2.526764 21 22 23 21 H 0.000000 22 H 2.535615 0.000000 23 H 3.081851 1.749900 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.143826 -0.438442 0.599252 2 7 0 1.166750 0.486568 0.008390 3 6 0 -0.190460 0.187739 0.011407 4 6 0 -1.170079 1.198415 -0.047406 5 6 0 -2.525299 0.876281 -0.075010 6 6 0 -2.954777 -0.447607 -0.035426 7 6 0 -1.991937 -1.454786 0.028646 8 6 0 -0.635421 -1.151816 0.049044 9 1 0 0.083899 -1.963913 0.060607 10 1 0 -2.296996 -2.498728 0.053252 11 1 0 -4.013393 -0.689523 -0.050037 12 1 0 -3.253289 1.683875 -0.113069 13 1 0 -0.882267 2.243478 -0.043331 14 6 0 1.602753 1.868187 -0.072058 15 1 0 2.677216 1.886125 -0.281139 16 1 0 1.106521 2.379802 -0.903001 17 1 0 1.415356 2.439299 0.853477 18 6 0 2.917469 -1.240377 -0.452293 19 1 0 3.694789 -1.859193 0.013167 20 1 0 2.248002 -1.895201 -1.020920 21 1 0 3.397861 -0.561411 -1.167179 22 1 0 2.845458 0.151015 1.202767 23 1 0 1.633131 -1.107163 1.299740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6141937 0.9084518 0.7007567 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.0901865199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.007680 -0.005062 0.002777 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529716021 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0099 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 0.000973631 -0.001266572 0.002421962 2 7 -0.004434052 0.003653273 -0.004733127 3 6 0.000585886 -0.000772588 -0.001137613 4 6 0.000779423 0.001237365 0.001509256 5 6 0.000198301 0.001339408 0.001915330 6 6 0.001342946 -0.000014326 0.000466059 7 6 0.001059321 -0.001184282 -0.001297730 8 6 0.000244341 -0.001386310 -0.000581782 9 1 0.000109804 0.000277756 0.000080381 10 1 -0.000090807 0.000158408 0.000085936 11 1 -0.000081212 -0.000215494 0.000043587 12 1 -0.000004967 -0.000212672 -0.000138024 13 1 -0.000163683 -0.000456996 0.000120946 14 6 -0.000905744 -0.002354267 0.001165808 15 1 0.000727881 0.000987576 0.000181722 16 1 0.000208192 0.000633271 0.000230564 17 1 -0.000431142 0.000077048 0.000365342 18 6 -0.000468975 -0.000477946 0.000679066 19 1 0.000239715 0.000243371 0.000313276 20 1 -0.000196137 0.000370154 -0.000127613 21 1 -0.000042628 -0.000201014 -0.001091337 22 1 -0.000091347 0.000001157 -0.000253119 23 1 0.000441254 -0.000436322 -0.000218891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004733127 RMS 0.001192815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004242542 RMS 0.000821952 Search for a local minimum. Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.14D-04 DEPred=-2.40D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 3.5872D+00 2.2272D+00 Trust test= 8.94D-01 RLast= 7.42D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00245 0.00772 0.01383 0.01493 Eigenvalues --- 0.02725 0.02766 0.02835 0.02850 0.02868 Eigenvalues --- 0.02871 0.02873 0.02895 0.03087 0.04272 Eigenvalues --- 0.05436 0.05507 0.05636 0.07228 0.07958 Eigenvalues --- 0.09674 0.13207 0.15457 0.15744 0.15996 Eigenvalues --- 0.16000 0.16002 0.16008 0.16037 0.16067 Eigenvalues --- 0.16134 0.16242 0.16596 0.21607 0.22020 Eigenvalues --- 0.22914 0.23515 0.23857 0.28622 0.30900 Eigenvalues --- 0.31577 0.31927 0.32070 0.32081 0.32223 Eigenvalues --- 0.32243 0.32636 0.33055 0.33201 0.33234 Eigenvalues --- 0.33264 0.33682 0.34753 0.37923 0.39763 Eigenvalues --- 0.41690 0.48991 0.50736 0.53419 0.56573 Eigenvalues --- 0.56990 0.59784 0.73682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.24677932D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82091 0.93500 -2.47853 1.88165 -0.15903 Iteration 1 RMS(Cart)= 0.04522711 RMS(Int)= 0.00185479 Iteration 2 RMS(Cart)= 0.00205430 RMS(Int)= 0.00011472 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00011467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77696 -0.00178 -0.00155 -0.00415 -0.00570 2.77126 R2 2.89527 0.00034 -0.00120 0.00196 0.00077 2.89604 R3 2.07352 0.00011 0.00344 -0.00337 0.00007 2.07359 R4 2.06895 0.00044 -0.00177 0.00326 0.00148 2.07044 R5 2.62619 0.00424 0.00765 -0.00518 0.00246 2.62866 R6 2.74202 0.00090 0.00094 0.00086 0.00180 2.74382 R7 2.66215 0.00298 0.00194 0.00377 0.00571 2.66786 R8 2.66834 0.00202 0.00183 0.00144 0.00327 2.67161 R9 2.63287 0.00122 0.00139 -0.00066 0.00072 2.63358 R10 2.04842 -0.00012 0.00059 -0.00097 -0.00038 2.04804 R11 2.63120 0.00162 0.00109 0.00101 0.00209 2.63330 R12 2.05592 -0.00021 -0.00015 -0.00030 -0.00045 2.05547 R13 2.63586 0.00171 0.00168 0.00008 0.00175 2.63762 R14 2.05225 -0.00002 0.00013 -0.00040 -0.00028 2.05197 R15 2.62688 0.00139 0.00093 0.00076 0.00170 2.62858 R16 2.05579 -0.00020 -0.00007 -0.00035 -0.00042 2.05538 R17 2.05021 -0.00022 0.00007 -0.00101 -0.00094 2.04927 R18 2.06880 -0.00082 -0.00078 -0.00249 -0.00326 2.06554 R19 2.06877 -0.00001 -0.00154 0.00267 0.00113 2.06990 R20 2.08548 -0.00002 0.00030 -0.00047 -0.00018 2.08530 R21 2.07338 -0.00035 -0.00022 -0.00077 -0.00098 2.07239 R22 2.07036 -0.00043 -0.00004 -0.00111 -0.00115 2.06922 R23 2.07253 -0.00051 -0.00094 -0.00050 -0.00144 2.07109 A1 1.97062 0.00149 0.00298 0.00597 0.00910 1.97972 A2 1.88406 -0.00004 0.01004 -0.00598 0.00412 1.88818 A3 1.90878 -0.00065 -0.00853 0.00349 -0.00499 1.90379 A4 1.91325 -0.00065 -0.00011 -0.00198 -0.00191 1.91134 A5 1.93367 -0.00055 -0.00530 -0.00189 -0.00710 1.92657 A6 1.84885 0.00033 0.00067 -0.00012 0.00048 1.84933 A7 2.10961 -0.00219 -0.00326 -0.00353 -0.00630 2.10331 A8 2.00630 0.00320 -0.00187 0.02311 0.02190 2.02821 A9 2.09245 -0.00084 -0.00373 -0.00018 -0.00341 2.08904 A10 2.12322 0.00026 -0.00039 -0.00322 -0.00359 2.11963 A11 2.10808 0.00066 0.00286 0.00440 0.00728 2.11535 A12 2.05171 -0.00092 -0.00267 -0.00108 -0.00371 2.04800 A13 2.10755 0.00059 0.00215 0.00059 0.00277 2.11032 A14 2.10236 -0.00036 -0.00213 -0.00050 -0.00260 2.09976 A15 2.07288 -0.00022 0.00003 -0.00011 -0.00005 2.07282 A16 2.11683 -0.00030 -0.00125 0.00051 -0.00076 2.11608 A17 2.07138 0.00025 0.00084 -0.00072 0.00013 2.07151 A18 2.09485 0.00005 0.00045 0.00023 0.00068 2.09554 A19 2.06570 0.00022 0.00070 -0.00124 -0.00053 2.06517 A20 2.10841 -0.00005 -0.00010 0.00063 0.00055 2.10896 A21 2.10906 -0.00018 -0.00064 0.00061 -0.00001 2.10905 A22 2.11404 0.00002 -0.00092 0.00216 0.00126 2.11530 A23 2.09484 -0.00002 0.00043 -0.00011 0.00032 2.09516 A24 2.07426 0.00001 0.00043 -0.00201 -0.00158 2.07268 A25 2.11050 0.00040 0.00187 -0.00093 0.00096 2.11147 A26 2.09609 -0.00022 -0.00173 0.00396 0.00223 2.09832 A27 2.07604 -0.00017 -0.00006 -0.00303 -0.00309 2.07295 A28 1.89769 0.00058 0.00053 0.00420 0.00474 1.90243 A29 1.92929 0.00040 0.00094 -0.00071 0.00024 1.92953 A30 1.97712 0.00039 0.00225 -0.00150 0.00074 1.97786 A31 1.86739 0.00010 0.00489 0.00017 0.00508 1.87246 A32 1.89478 -0.00079 -0.00539 0.00158 -0.00381 1.89097 A33 1.89415 -0.00071 -0.00320 -0.00359 -0.00680 1.88735 A34 1.94098 -0.00073 -0.00428 -0.00585 -0.01013 1.93085 A35 1.93961 -0.00005 -0.00228 0.00175 -0.00049 1.93911 A36 1.92252 0.00118 0.00771 0.00431 0.01200 1.93452 A37 1.89230 0.00017 -0.00037 -0.00110 -0.00141 1.89089 A38 1.89164 -0.00040 -0.00396 -0.00061 -0.00461 1.88703 A39 1.87482 -0.00017 0.00312 0.00162 0.00475 1.87957 D1 1.80353 -0.00001 0.08822 -0.05348 0.03473 1.83825 D2 -1.74456 0.00031 0.07035 -0.00311 0.06736 -1.67720 D3 -2.36191 0.00010 0.09756 -0.05631 0.04108 -2.32084 D4 0.37319 0.00042 0.07968 -0.00594 0.07371 0.44689 D5 -0.35803 0.00013 0.09911 -0.05785 0.04125 -0.31677 D6 2.37707 0.00045 0.08123 -0.00748 0.07388 2.45095 D7 3.05941 0.00040 0.05140 0.02928 0.08072 3.14013 D8 -1.11385 0.00009 0.04667 0.02509 0.07176 -1.04209 D9 0.96183 0.00060 0.05423 0.03099 0.08522 1.04705 D10 0.95828 -0.00009 0.03640 0.03432 0.07074 1.02903 D11 3.06820 -0.00040 0.03167 0.03013 0.06179 3.12999 D12 -1.13930 0.00011 0.03923 0.03603 0.07525 -1.06405 D13 -1.07599 0.00023 0.03866 0.03676 0.07544 -1.00055 D14 1.03393 -0.00009 0.03394 0.03257 0.06648 1.10041 D15 3.10961 0.00043 0.04149 0.03848 0.07994 -3.09363 D16 2.70298 0.00061 -0.02818 0.05190 0.02343 2.72642 D17 -0.45927 0.00059 -0.03571 0.05800 0.02200 -0.43727 D18 -0.01234 -0.00063 -0.01018 -0.00617 -0.01606 -0.02840 D19 3.10859 -0.00064 -0.01772 -0.00007 -0.01749 3.09110 D20 0.61579 -0.00042 0.01566 -0.05782 -0.04222 0.57357 D21 2.66074 0.00028 0.02253 -0.05552 -0.03307 2.62768 D22 -1.49232 -0.00007 0.02067 -0.06180 -0.04120 -1.53352 D23 -2.92800 -0.00045 -0.00184 -0.00890 -0.01066 -2.93866 D24 -0.88304 0.00025 0.00503 -0.00661 -0.00152 -0.88455 D25 1.24708 -0.00011 0.00317 -0.01288 -0.00964 1.23744 D26 3.11507 0.00006 -0.00436 0.00245 -0.00185 3.11322 D27 -0.05725 0.00028 0.00165 0.00155 0.00326 -0.05400 D28 -0.00650 0.00006 0.00290 -0.00352 -0.00060 -0.00710 D29 3.10436 0.00028 0.00891 -0.00442 0.00451 3.10887 D30 -3.12186 -0.00009 0.00144 0.00054 0.00205 -3.11981 D31 -0.01649 0.00009 0.00483 0.00061 0.00551 -0.01098 D32 -0.00011 -0.00010 -0.00570 0.00637 0.00067 0.00056 D33 3.10526 0.00009 -0.00232 0.00644 0.00413 3.10940 D34 0.00853 0.00000 0.00049 -0.00060 -0.00010 0.00843 D35 3.13383 0.00012 0.00378 0.00072 0.00448 3.13831 D36 -3.10285 -0.00021 -0.00542 0.00029 -0.00508 -3.10793 D37 0.02246 -0.00009 -0.00213 0.00161 -0.00050 0.02195 D38 -0.00361 -0.00002 -0.00124 0.00199 0.00074 -0.00287 D39 3.13374 0.00011 0.00285 0.00117 0.00400 3.13774 D40 -3.12870 -0.00015 -0.00457 0.00066 -0.00390 -3.13260 D41 0.00865 -0.00001 -0.00047 -0.00016 -0.00064 0.00801 D42 -0.00308 -0.00001 -0.00151 0.00087 -0.00065 -0.00374 D43 -3.13365 0.00000 0.00155 -0.00355 -0.00199 -3.13563 D44 -3.14043 -0.00015 -0.00559 0.00169 -0.00392 3.13884 D45 0.01219 -0.00014 -0.00253 -0.00273 -0.00525 0.00694 D46 0.00494 0.00007 0.00512 -0.00516 -0.00006 0.00489 D47 -3.10084 -0.00011 0.00175 -0.00538 -0.00358 -3.10442 D48 3.13563 0.00006 0.00208 -0.00078 0.00127 3.13691 D49 0.02985 -0.00011 -0.00129 -0.00099 -0.00225 0.02760 Item Value Threshold Converged? Maximum Force 0.004243 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.204348 0.001800 NO RMS Displacement 0.045120 0.001200 NO Predicted change in Energy=-1.519874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234351 0.397992 -0.113789 2 7 0 0.017001 0.473941 1.329000 3 6 0 1.286507 0.222350 1.838910 4 6 0 1.696248 0.743740 3.085250 5 6 0 2.958744 0.457040 3.601118 6 6 0 3.860426 -0.343133 2.902205 7 6 0 3.468121 -0.858646 1.665877 8 6 0 2.209093 -0.589086 1.139542 9 1 0 1.932336 -1.038284 0.192121 10 1 0 4.147732 -1.491062 1.099146 11 1 0 4.843802 -0.559370 3.308770 12 1 0 3.238124 0.880421 4.563303 13 1 0 1.038797 1.396193 3.647954 14 6 0 -0.926511 1.259908 2.103754 15 1 0 -1.916877 1.176967 1.648753 16 1 0 -1.003859 0.870999 3.124802 17 1 0 -0.659817 2.329065 2.162683 18 6 0 -1.004919 -0.858710 -0.532763 19 1 0 -1.168580 -0.868033 -1.617105 20 1 0 -0.457208 -1.766535 -0.259163 21 1 0 -1.983093 -0.898657 -0.040079 22 1 0 -0.799706 1.290452 -0.410343 23 1 0 0.720907 0.455488 -0.647247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466488 0.000000 3 C 2.481309 1.391026 0.000000 4 C 3.752413 2.444806 1.411771 0.000000 5 C 4.898967 3.717077 2.440662 1.393633 0.000000 6 C 5.139327 4.232552 2.841729 2.428675 1.393480 7 C 4.295887 3.714769 2.440887 2.778812 2.394923 8 C 2.918147 2.443602 1.413757 2.413548 2.777718 9 H 2.617442 2.692179 2.172144 3.406104 3.861447 10 H 4.923656 4.580066 3.416085 3.866357 3.386541 11 H 6.198233 5.318386 3.927585 3.413964 2.161482 12 H 5.845169 4.582747 3.415286 2.140257 1.087705 13 H 4.094878 2.696695 2.170693 1.083777 2.137848 14 C 2.477798 1.451965 2.458479 2.847566 4.240507 15 H 2.558173 2.082395 3.348003 3.912273 5.301104 16 H 3.362195 2.103501 2.705557 2.703393 4.012537 17 H 3.015359 2.143500 2.886391 2.985871 4.320596 18 C 1.532520 2.507278 3.470469 4.791050 5.876291 19 H 2.176135 3.447612 4.377263 5.737350 6.783839 20 H 2.180821 2.786911 3.376110 4.703611 5.613804 21 H 2.178264 2.785459 3.934151 5.099284 6.286333 22 H 1.097294 2.087825 3.248426 4.329879 5.559887 23 H 1.095628 2.097946 2.560320 3.868581 4.801721 6 7 8 9 10 6 C 0.000000 7 C 1.395767 0.000000 8 C 2.427833 1.390986 0.000000 9 H 3.397841 2.136086 1.084426 0.000000 10 H 2.156689 1.087660 2.138577 2.436326 0.000000 11 H 1.085856 2.163599 3.412935 4.291794 2.496998 12 H 2.154899 3.387083 3.865294 4.949116 4.295544 13 H 3.397496 3.861935 3.406326 4.320634 4.949559 14 C 5.110971 4.898244 3.765700 4.136307 5.858755 15 H 6.104021 5.756927 4.516842 4.673922 6.648302 16 H 5.018459 5.011860 4.049218 4.568065 6.018430 17 H 5.302841 5.239102 4.218183 4.684166 6.231934 18 C 5.977993 4.984185 3.633066 3.030704 5.441765 19 H 6.781635 5.681289 4.368705 3.594156 6.002446 20 H 5.537354 4.465227 3.232944 2.538489 4.808988 21 H 6.566000 5.712059 4.365978 3.924792 6.263848 22 H 5.946293 5.209958 3.871392 3.640059 5.873033 23 H 4.805516 3.824223 2.549205 2.098441 4.310693 11 12 13 14 15 11 H 0.000000 12 H 2.495006 0.000000 13 H 4.291542 2.437400 0.000000 14 C 6.169145 4.851554 2.503111 0.000000 15 H 7.174768 5.929297 3.575035 1.093037 0.000000 16 H 6.022868 4.479262 2.173007 1.095341 1.762368 17 H 6.320316 4.801613 2.441633 1.103492 1.780914 18 C 7.003893 6.855499 5.171050 3.383181 3.120041 19 H 7.778705 7.789324 6.141668 4.293195 3.925277 20 H 6.502931 6.627068 5.244659 3.868201 3.799339 21 H 7.611597 7.184521 5.291479 3.220526 2.676705 22 H 7.007341 6.419451 4.456574 2.517478 2.345384 23 H 5.803299 5.802308 4.408485 3.305917 3.570721 16 17 18 19 20 16 H 0.000000 17 H 1.780448 0.000000 18 C 4.045946 4.188847 0.000000 19 H 5.053420 4.976653 1.096663 0.000000 20 H 4.325117 4.762387 1.094984 1.776897 0.000000 21 H 3.755936 4.125701 1.095974 1.775213 1.769049 22 H 3.565792 2.778264 2.162405 2.500280 3.079826 23 H 4.168432 3.648616 2.172256 2.502497 2.544789 21 22 23 21 H 0.000000 22 H 2.515889 0.000000 23 H 3.084474 1.750872 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.137123 -0.458234 0.595769 2 7 0 1.167236 0.482770 0.026193 3 6 0 -0.190684 0.181129 0.021813 4 6 0 -1.170331 1.195730 -0.041221 5 6 0 -2.527107 0.879575 -0.078845 6 6 0 -2.962008 -0.443884 -0.045588 7 6 0 -2.002153 -1.454874 0.023277 8 6 0 -0.643618 -1.157728 0.053769 9 1 0 0.069107 -1.974837 0.072103 10 1 0 -2.310287 -2.497747 0.045029 11 1 0 -4.020986 -0.682564 -0.071655 12 1 0 -3.251062 1.690099 -0.124048 13 1 0 -0.877930 2.239310 -0.037268 14 6 0 1.597000 1.866274 -0.070873 15 1 0 2.673231 1.892173 -0.260049 16 1 0 1.106198 2.363124 -0.914689 17 1 0 1.390379 2.452917 0.840638 18 6 0 2.952138 -1.208739 -0.463055 19 1 0 3.661909 -1.896816 0.011756 20 1 0 2.300101 -1.788646 -1.124528 21 1 0 3.520736 -0.508767 -1.085866 22 1 0 2.815499 0.103452 1.250269 23 1 0 1.610289 -1.166584 1.244681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6251668 0.9022103 0.6980093 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.5772561728 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003691 0.001232 -0.000499 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529934743 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000130318 -0.000335429 0.001811015 2 7 -0.001642529 0.001986272 -0.002927132 3 6 0.001450587 -0.000630133 0.000953092 4 6 0.000340242 0.000334755 0.000134716 5 6 -0.000004810 0.000551430 0.000877242 6 6 0.000359823 0.000042400 0.000047665 7 6 0.000610839 -0.000375900 -0.000578265 8 6 -0.000119333 -0.000577442 0.000252843 9 1 -0.000158809 -0.000176564 0.000008528 10 1 0.000005979 0.000024556 0.000104693 11 1 0.000035438 -0.000113382 0.000022000 12 1 0.000097037 -0.000051114 -0.000090778 13 1 -0.000035500 -0.000278627 0.000209134 14 6 0.000375460 -0.001597827 0.000165294 15 1 -0.000129993 0.000330724 -0.000467265 16 1 -0.000136847 0.000151921 -0.000298518 17 1 -0.000115716 0.000104542 -0.000090840 18 6 0.000114109 -0.000045917 0.000006294 19 1 -0.000280117 0.000092447 -0.000106046 20 1 0.000205337 0.000131659 0.000096494 21 1 -0.000016009 -0.000187517 -0.000085276 22 1 -0.000288846 0.000514837 -0.000348489 23 1 -0.000796659 0.000104309 0.000303600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927132 RMS 0.000655317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003291598 RMS 0.000491422 Search for a local minimum. Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.19D-04 DEPred=-1.52D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.7457D+00 8.3727D-01 Trust test= 1.44D+00 RLast= 2.79D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00301 0.00817 0.01201 0.01477 Eigenvalues --- 0.02677 0.02745 0.02823 0.02844 0.02863 Eigenvalues --- 0.02872 0.02873 0.02882 0.03062 0.04217 Eigenvalues --- 0.05449 0.05513 0.05534 0.07279 0.07599 Eigenvalues --- 0.09727 0.13336 0.15455 0.15656 0.15831 Eigenvalues --- 0.15997 0.16000 0.16004 0.16037 0.16058 Eigenvalues --- 0.16103 0.16161 0.16282 0.21658 0.21999 Eigenvalues --- 0.22998 0.23546 0.24368 0.28664 0.30228 Eigenvalues --- 0.31586 0.31995 0.32035 0.32084 0.32215 Eigenvalues --- 0.32256 0.32724 0.32867 0.33058 0.33228 Eigenvalues --- 0.33248 0.33454 0.33920 0.37930 0.41351 Eigenvalues --- 0.42734 0.47576 0.50235 0.53291 0.56439 Eigenvalues --- 0.56841 0.57432 0.64860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.97989333D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91321 0.54961 -1.79750 1.57329 -0.23861 Iteration 1 RMS(Cart)= 0.02490506 RMS(Int)= 0.00046001 Iteration 2 RMS(Cart)= 0.00024831 RMS(Int)= 0.00043731 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00043731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77126 -0.00150 -0.00249 -0.00269 -0.00518 2.76608 R2 2.89604 0.00002 -0.00036 0.00128 0.00092 2.89696 R3 2.07359 0.00066 0.00181 0.00060 0.00241 2.07599 R4 2.07044 -0.00084 0.00005 -0.00079 -0.00074 2.06969 R5 2.62866 0.00329 0.00864 0.00107 0.00971 2.63837 R6 2.74382 -0.00091 0.00035 -0.00187 -0.00152 2.74229 R7 2.66786 0.00096 0.00120 -0.00009 0.00112 2.66898 R8 2.67161 0.00063 0.00139 -0.00091 0.00049 2.67211 R9 2.63358 0.00050 0.00175 -0.00047 0.00129 2.63487 R10 2.04804 -0.00004 0.00002 0.00044 0.00047 2.04851 R11 2.63330 0.00059 0.00135 0.00006 0.00141 2.63471 R12 2.05547 -0.00007 -0.00050 0.00014 -0.00036 2.05511 R13 2.63762 0.00051 0.00235 -0.00063 0.00171 2.63933 R14 2.05197 0.00006 0.00014 0.00012 0.00027 2.05224 R15 2.62858 0.00063 0.00096 0.00010 0.00106 2.62965 R16 2.05538 -0.00007 -0.00052 0.00020 -0.00032 2.05506 R17 2.04927 0.00011 0.00026 0.00010 0.00036 2.04962 R18 2.06554 0.00029 -0.00044 0.00049 0.00004 2.06558 R19 2.06990 -0.00032 -0.00054 0.00017 -0.00038 2.06952 R20 2.08530 0.00007 0.00103 -0.00011 0.00092 2.08622 R21 2.07239 0.00015 -0.00006 0.00035 0.00028 2.07267 R22 2.06922 0.00002 -0.00074 0.00046 -0.00027 2.06895 R23 2.07109 -0.00002 -0.00017 -0.00051 -0.00068 2.07041 A1 1.97972 -0.00006 0.00144 0.00238 0.00386 1.98358 A2 1.88818 0.00002 0.00124 0.00246 0.00372 1.89189 A3 1.90379 0.00014 0.00111 -0.00379 -0.00264 1.90115 A4 1.91134 0.00011 -0.00071 0.00159 0.00092 1.91226 A5 1.92657 -0.00012 -0.00243 -0.00340 -0.00582 1.92074 A6 1.84933 -0.00010 -0.00093 0.00077 -0.00016 1.84917 A7 2.10331 0.00139 -0.00411 0.00042 -0.00106 2.10225 A8 2.02821 -0.00174 -0.00342 0.00628 0.00553 2.03374 A9 2.08904 0.00046 -0.00489 0.00034 -0.00191 2.08713 A10 2.11963 0.00045 0.00172 0.00056 0.00228 2.12191 A11 2.11535 -0.00001 -0.00195 -0.00060 -0.00256 2.11280 A12 2.04800 -0.00044 0.00017 0.00016 0.00035 2.04835 A13 2.11032 0.00030 0.00063 -0.00014 0.00051 2.11083 A14 2.09976 -0.00005 -0.00120 0.00007 -0.00112 2.09864 A15 2.07282 -0.00025 0.00065 0.00006 0.00072 2.07354 A16 2.11608 -0.00016 -0.00173 0.00003 -0.00170 2.11438 A17 2.07151 0.00019 0.00180 0.00013 0.00192 2.07344 A18 2.09554 -0.00004 -0.00005 -0.00016 -0.00022 2.09532 A19 2.06517 0.00011 0.00189 -0.00004 0.00185 2.06702 A20 2.10896 -0.00001 -0.00057 0.00017 -0.00039 2.10857 A21 2.10905 -0.00011 -0.00133 -0.00013 -0.00146 2.10759 A22 2.11530 -0.00009 -0.00142 -0.00002 -0.00143 2.11388 A23 2.09516 -0.00004 -0.00019 -0.00010 -0.00029 2.09488 A24 2.07268 0.00013 0.00157 0.00012 0.00170 2.07438 A25 2.11147 0.00027 0.00039 0.00001 0.00041 2.11187 A26 2.09832 -0.00021 -0.00277 -0.00001 -0.00279 2.09553 A27 2.07295 -0.00007 0.00246 0.00008 0.00252 2.07547 A28 1.90243 -0.00023 0.00051 0.00111 0.00162 1.90404 A29 1.92953 0.00033 0.00235 -0.00103 0.00131 1.93083 A30 1.97786 0.00001 0.00081 -0.00117 -0.00035 1.97751 A31 1.87246 0.00013 0.00357 -0.00005 0.00351 1.87597 A32 1.89097 -0.00021 -0.00553 0.00063 -0.00490 1.88607 A33 1.88735 -0.00002 -0.00167 0.00058 -0.00110 1.88626 A34 1.93085 0.00009 -0.00166 -0.00042 -0.00209 1.92876 A35 1.93911 -0.00043 -0.00235 0.00084 -0.00150 1.93761 A36 1.93452 0.00033 0.00570 -0.00096 0.00473 1.93925 A37 1.89089 0.00019 0.00057 0.00038 0.00096 1.89186 A38 1.88703 -0.00021 -0.00293 -0.00004 -0.00299 1.88403 A39 1.87957 0.00003 0.00061 0.00023 0.00084 1.88041 D1 1.83825 -0.00045 0.03206 -0.02170 0.01046 1.84872 D2 -1.67720 -0.00007 0.01901 -0.00143 0.01751 -1.65970 D3 -2.32084 -0.00033 0.03315 -0.01636 0.01686 -2.30398 D4 0.44689 0.00005 0.02010 0.00390 0.02391 0.47080 D5 -0.31677 -0.00035 0.03332 -0.01612 0.01727 -0.29950 D6 2.45095 0.00002 0.02027 0.00414 0.02432 2.47527 D7 3.14013 -0.00006 0.00430 -0.00959 -0.00528 3.13485 D8 -1.04209 -0.00004 0.00238 -0.00884 -0.00645 -1.04854 D9 1.04705 -0.00007 0.00538 -0.00863 -0.00324 1.04381 D10 1.02903 -0.00013 0.00214 -0.01549 -0.01334 1.01568 D11 3.12999 -0.00012 0.00023 -0.01474 -0.01451 3.11548 D12 -1.06405 -0.00014 0.00323 -0.01453 -0.01131 -1.07536 D13 -1.00055 -0.00001 0.00507 -0.01539 -0.01033 -1.01088 D14 1.10041 0.00001 0.00315 -0.01464 -0.01150 1.08891 D15 -3.09363 -0.00002 0.00615 -0.01443 -0.00830 -3.10193 D16 2.72642 -0.00039 -0.04402 0.01101 -0.03322 2.69319 D17 -0.43727 -0.00048 -0.04652 0.01796 -0.02878 -0.46605 D18 -0.02840 -0.00033 -0.03107 -0.01121 -0.04206 -0.07046 D19 3.09110 -0.00042 -0.03357 -0.00426 -0.03762 3.05348 D20 0.57357 -0.00065 0.01788 -0.02495 -0.00701 0.56656 D21 2.62768 -0.00045 0.02389 -0.02495 -0.00098 2.62669 D22 -1.53352 -0.00022 0.02402 -0.02578 -0.00169 -1.53521 D23 -2.93866 -0.00006 0.00508 -0.00486 0.00014 -2.93852 D24 -0.88455 0.00014 0.01109 -0.00486 0.00617 -0.87838 D25 1.23744 0.00037 0.01122 -0.00569 0.00546 1.24290 D26 3.11322 0.00010 0.00138 0.00692 0.00838 3.12160 D27 -0.05400 0.00015 0.00691 0.00681 0.01377 -0.04022 D28 -0.00710 0.00019 0.00389 0.00023 0.00413 -0.00297 D29 3.10887 0.00024 0.00942 0.00013 0.00953 3.11840 D30 -3.11981 -0.00012 -0.00409 -0.00568 -0.00971 -3.12952 D31 -0.01098 -0.00010 -0.00141 -0.00286 -0.00420 -0.01518 D32 0.00056 -0.00020 -0.00643 0.00100 -0.00542 -0.00486 D33 3.10940 -0.00018 -0.00375 0.00382 0.00008 3.10948 D34 0.00843 -0.00006 0.00061 -0.00114 -0.00053 0.00790 D35 3.13831 -0.00004 0.00199 -0.00133 0.00065 3.13897 D36 -3.10793 -0.00011 -0.00480 -0.00104 -0.00582 -3.11375 D37 0.02195 -0.00009 -0.00342 -0.00123 -0.00464 0.01732 D38 -0.00287 -0.00006 -0.00272 0.00080 -0.00193 -0.00481 D39 3.13774 0.00005 0.00154 0.00059 0.00213 3.13986 D40 -3.13260 -0.00009 -0.00413 0.00099 -0.00314 -3.13575 D41 0.00801 0.00003 0.00013 0.00078 0.00092 0.00893 D42 -0.00374 0.00005 0.00021 0.00045 0.00065 -0.00309 D43 -3.13563 0.00010 0.00261 -0.00064 0.00200 -3.13363 D44 3.13884 -0.00006 -0.00405 0.00066 -0.00341 3.13543 D45 0.00694 -0.00001 -0.00164 -0.00043 -0.00206 0.00488 D46 0.00489 0.00008 0.00446 -0.00136 0.00312 0.00800 D47 -3.10442 0.00006 0.00187 -0.00414 -0.00223 -3.10664 D48 3.13691 0.00003 0.00205 -0.00029 0.00177 3.13868 D49 0.02760 0.00001 -0.00053 -0.00307 -0.00357 0.02403 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.077222 0.001800 NO RMS Displacement 0.024906 0.001200 NO Predicted change in Energy=-4.943266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230153 0.404932 -0.111844 2 7 0 0.013474 0.469928 1.330023 3 6 0 1.286637 0.217783 1.844567 4 6 0 1.706668 0.761613 3.078501 5 6 0 2.972708 0.481945 3.591376 6 6 0 3.866720 -0.334337 2.899787 7 6 0 3.463841 -0.875100 1.676692 8 6 0 2.200330 -0.613047 1.155850 9 1 0 1.912487 -1.077872 0.219115 10 1 0 4.137685 -1.521274 1.118994 11 1 0 4.852118 -0.547314 3.303548 12 1 0 3.261033 0.921286 4.543498 13 1 0 1.051751 1.422033 3.635311 14 6 0 -0.937226 1.236351 2.114006 15 1 0 -1.926067 1.156100 1.655171 16 1 0 -1.012313 0.834492 3.129983 17 1 0 -0.679835 2.307388 2.187463 18 6 0 -1.006645 -0.842589 -0.548723 19 1 0 -1.166039 -0.835594 -1.633869 20 1 0 -0.463080 -1.755708 -0.285236 21 1 0 -1.988026 -0.886546 -0.063621 22 1 0 -0.783004 1.305876 -0.411023 23 1 0 0.729850 0.452693 -0.636870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463748 0.000000 3 C 2.482583 1.396165 0.000000 4 C 3.749240 2.451360 1.412363 0.000000 5 C 4.896742 3.724370 2.442121 1.394314 0.000000 6 C 5.138172 4.237748 2.841682 2.428759 1.394227 7 C 4.299178 3.719451 2.441883 2.780567 2.397665 8 C 2.924136 2.446530 1.414017 2.414535 2.779813 9 H 2.626622 2.689991 2.170830 3.406194 3.863838 10 H 4.929831 4.584598 3.417492 3.867956 3.388617 11 H 6.196866 5.323726 3.927677 3.414350 2.162036 12 H 5.841850 4.590946 3.417219 2.141906 1.087515 13 H 4.088880 2.701643 2.170749 1.084024 2.139105 14 C 2.479036 1.451160 2.460822 2.854085 4.247273 15 H 2.561780 2.082876 3.352279 3.921512 5.310496 16 H 3.362401 2.103569 2.705142 2.720445 4.027104 17 H 3.018007 2.142928 2.889816 2.979726 4.317902 18 C 1.533007 2.508591 3.480139 4.805444 5.893221 19 H 2.175166 3.446780 4.384603 5.745429 6.794727 20 H 2.180065 2.790989 3.390020 4.728577 5.642681 21 H 2.181825 2.790747 3.947676 5.122512 6.311946 22 H 1.098569 2.089121 3.248854 4.321050 5.550084 23 H 1.095235 2.093361 2.553963 3.854036 4.786369 6 7 8 9 10 6 C 0.000000 7 C 1.396673 0.000000 8 C 2.428138 1.391549 0.000000 9 H 3.399688 2.138305 1.084614 0.000000 10 H 2.157189 1.087489 2.139995 2.440880 0.000000 11 H 1.085997 2.163658 3.413050 4.293792 2.496254 12 H 2.155280 3.389205 3.867225 4.951313 4.296724 13 H 3.398512 3.864089 3.407126 4.319813 4.951554 14 C 5.114920 4.900904 3.765978 4.131235 5.860824 15 H 6.109571 5.759978 4.517339 4.667695 6.650180 16 H 5.022362 5.007066 4.039015 4.548048 6.009674 17 H 5.306343 5.249683 4.229482 4.696223 6.245700 18 C 5.991680 4.993874 3.639086 3.027584 5.450323 19 H 6.792198 5.691851 4.377727 3.601329 6.014807 20 H 5.559842 4.477203 3.236689 2.521339 4.816001 21 H 6.585194 5.722909 4.370840 3.915424 6.271029 22 H 5.938998 5.210654 3.877840 3.653081 5.877662 23 H 4.792423 3.819727 2.551854 2.115176 4.311954 11 12 13 14 15 11 H 0.000000 12 H 2.495158 0.000000 13 H 4.293155 2.440590 0.000000 14 C 6.173570 4.860769 2.510951 0.000000 15 H 7.180707 5.941681 3.585955 1.093059 0.000000 16 H 6.027525 4.501893 2.204749 1.095142 1.764497 17 H 6.324355 4.796104 2.424563 1.103978 1.778172 18 C 7.017997 6.874230 5.183787 3.378896 3.114039 19 H 7.789698 7.800350 6.146521 4.288575 3.919473 20 H 6.526172 6.659729 5.269102 3.864401 3.792642 21 H 7.631545 7.214321 5.315250 3.217597 2.670297 22 H 6.999068 6.406983 4.444394 2.530690 2.366048 23 H 5.789646 5.784694 4.392581 3.310677 3.578006 16 17 18 19 20 16 H 0.000000 17 H 1.779974 0.000000 18 C 4.042958 4.185197 0.000000 19 H 5.050456 4.971651 1.096812 0.000000 20 H 4.321402 4.761299 1.094840 1.777518 0.000000 21 H 3.756740 4.120675 1.095612 1.773115 1.769185 22 H 3.579596 2.786719 2.164458 2.495589 3.080823 23 H 4.167743 3.661142 2.168165 2.499617 2.534514 21 22 23 21 H 0.000000 22 H 2.525764 0.000000 23 H 3.083671 1.751473 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.133085 -0.451424 0.606174 2 7 0 1.169768 0.483015 0.021878 3 6 0 -0.193462 0.181631 0.014870 4 6 0 -1.175037 1.196385 -0.024584 5 6 0 -2.532602 0.879840 -0.055024 6 6 0 -2.964531 -0.445687 -0.038100 7 6 0 -2.003084 -1.457867 0.004412 8 6 0 -0.644274 -1.158553 0.025813 9 1 0 0.072171 -1.972859 0.025645 10 1 0 -2.310870 -2.500871 0.010968 11 1 0 -4.023360 -0.686051 -0.060371 12 1 0 -3.258730 1.688957 -0.082529 13 1 0 -0.882195 2.240037 -0.012749 14 6 0 1.598857 1.863853 -0.100729 15 1 0 2.676184 1.888580 -0.283852 16 1 0 1.109005 2.345840 -0.953413 17 1 0 1.390774 2.467447 0.799905 18 6 0 2.965119 -1.208319 -0.435431 19 1 0 3.672336 -1.886840 0.056961 20 1 0 2.323116 -1.799018 -1.096930 21 1 0 3.540554 -0.515866 -1.059731 22 1 0 2.801213 0.110970 1.272636 23 1 0 1.597001 -1.160571 1.245911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6289143 0.8995662 0.6962312 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.2337213107 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000749 0.000398 -0.000399 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529973782 A.U. after 11 cycles NFock= 11 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 -0.000304882 -0.000356499 0.000504279 2 7 0.001727441 0.000504919 0.000195075 3 6 -0.000291605 0.000120642 -0.000054037 4 6 -0.000357590 -0.000174132 -0.000079878 5 6 -0.000144798 -0.000160778 -0.000064573 6 6 -0.000005386 -0.000050903 -0.000105008 7 6 0.000056495 0.000160176 0.000083034 8 6 -0.000098861 0.000112555 0.000228943 9 1 -0.000003000 -0.000275558 0.000046414 10 1 -0.000014168 -0.000034849 0.000027647 11 1 0.000003239 0.000024187 -0.000013695 12 1 0.000020154 0.000037347 -0.000036175 13 1 0.000028413 -0.000094037 0.000056781 14 6 0.000570565 -0.000227373 -0.000377427 15 1 -0.000208269 -0.000100240 -0.000378085 16 1 -0.000119289 -0.000065141 -0.000187644 17 1 -0.000081039 -0.000007557 -0.000038215 18 6 0.000004972 0.000235593 -0.000292906 19 1 -0.000091876 -0.000049972 -0.000087965 20 1 0.000100276 -0.000035399 0.000093981 21 1 -0.000104358 -0.000004429 0.000323893 22 1 -0.000125144 0.000057675 0.000003827 23 1 -0.000561288 0.000383774 0.000151732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727441 RMS 0.000291644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144651 RMS 0.000339563 Search for a local minimum. Step number 14 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -3.90D-05 DEPred=-4.94D-05 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 3.7457D+00 2.8951D-01 Trust test= 7.90D-01 RLast= 9.65D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00300 0.00701 0.01138 0.01655 Eigenvalues --- 0.02604 0.02742 0.02821 0.02844 0.02865 Eigenvalues --- 0.02871 0.02873 0.02887 0.03061 0.04338 Eigenvalues --- 0.05485 0.05509 0.05540 0.07279 0.07683 Eigenvalues --- 0.09741 0.13363 0.15456 0.15791 0.15835 Eigenvalues --- 0.15998 0.16000 0.16004 0.16046 0.16063 Eigenvalues --- 0.16102 0.16215 0.16336 0.21652 0.22015 Eigenvalues --- 0.22918 0.23573 0.24500 0.28792 0.30330 Eigenvalues --- 0.31614 0.31999 0.32049 0.32084 0.32238 Eigenvalues --- 0.32249 0.32683 0.32850 0.33054 0.33228 Eigenvalues --- 0.33249 0.33462 0.34072 0.37933 0.41554 Eigenvalues --- 0.42964 0.49056 0.50537 0.53557 0.56542 Eigenvalues --- 0.56811 0.58709 0.64448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.36014440D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95387 0.07337 0.50272 -0.88081 0.35085 Iteration 1 RMS(Cart)= 0.06164814 RMS(Int)= 0.00131190 Iteration 2 RMS(Cart)= 0.00219342 RMS(Int)= 0.00030540 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00030540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76608 -0.00051 -0.00150 -0.00209 -0.00359 2.76249 R2 2.89696 -0.00008 0.00020 0.00103 0.00123 2.89820 R3 2.07599 0.00011 -0.00226 0.00010 -0.00216 2.07384 R4 2.06969 -0.00055 0.00149 -0.00061 0.00088 2.07058 R5 2.63837 -0.00064 -0.00660 0.00046 -0.00614 2.63223 R6 2.74229 -0.00085 -0.00022 -0.00154 -0.00176 2.74053 R7 2.66898 -0.00031 0.00196 -0.00045 0.00152 2.67050 R8 2.67211 -0.00008 0.00126 -0.00071 0.00055 2.67265 R9 2.63487 -0.00010 -0.00089 -0.00031 -0.00120 2.63367 R10 2.04851 -0.00004 -0.00003 -0.00013 -0.00016 2.04835 R11 2.63471 -0.00006 0.00043 -0.00002 0.00041 2.63512 R12 2.05511 -0.00001 0.00004 0.00000 0.00004 2.05515 R13 2.63933 -0.00020 -0.00042 -0.00049 -0.00092 2.63841 R14 2.05224 -0.00001 -0.00012 0.00012 0.00000 2.05224 R15 2.62965 -0.00001 0.00024 0.00009 0.00033 2.62998 R16 2.05506 0.00000 0.00006 0.00003 0.00009 2.05515 R17 2.04962 0.00008 -0.00036 0.00002 -0.00034 2.04929 R18 2.06558 0.00036 -0.00033 0.00033 0.00001 2.06559 R19 2.06952 -0.00014 0.00062 -0.00031 0.00031 2.06983 R20 2.08622 -0.00003 -0.00060 0.00016 -0.00044 2.08577 R21 2.07267 0.00010 0.00016 0.00016 0.00032 2.07300 R22 2.06895 0.00010 -0.00016 0.00020 0.00004 2.06899 R23 2.07041 0.00024 0.00023 0.00002 0.00025 2.07066 A1 1.98358 -0.00037 0.00047 0.00236 0.00285 1.98643 A2 1.89189 -0.00001 -0.00478 -0.00044 -0.00519 1.88671 A3 1.90115 0.00023 0.00204 0.00060 0.00260 1.90375 A4 1.91226 0.00007 -0.00144 -0.00098 -0.00235 1.90991 A5 1.92074 0.00025 0.00464 -0.00135 0.00328 1.92402 A6 1.84917 -0.00016 -0.00128 -0.00036 -0.00164 1.84753 A7 2.10225 0.00191 0.00685 0.00256 0.00758 2.10984 A8 2.03374 -0.00214 0.00749 0.00131 0.00717 2.04091 A9 2.08713 0.00030 0.00593 0.00024 0.00432 2.09144 A10 2.12191 -0.00048 -0.00320 -0.00048 -0.00368 2.11823 A11 2.11280 0.00043 0.00447 0.00026 0.00472 2.11752 A12 2.04835 0.00005 -0.00125 0.00024 -0.00101 2.04734 A13 2.11083 -0.00003 0.00056 -0.00013 0.00043 2.11127 A14 2.09864 0.00007 -0.00060 0.00069 0.00010 2.09873 A15 2.07354 -0.00003 0.00001 -0.00055 -0.00053 2.07301 A16 2.11438 0.00007 0.00058 0.00003 0.00060 2.11498 A17 2.07344 -0.00003 -0.00071 0.00026 -0.00046 2.07298 A18 2.09532 -0.00003 0.00015 -0.00029 -0.00014 2.09518 A19 2.06702 -0.00006 -0.00090 -0.00001 -0.00091 2.06611 A20 2.10857 0.00002 0.00036 0.00007 0.00043 2.10900 A21 2.10759 0.00003 0.00053 -0.00007 0.00047 2.10807 A22 2.11388 0.00000 0.00117 -0.00010 0.00108 2.11495 A23 2.09488 -0.00001 0.00007 -0.00017 -0.00010 2.09478 A24 2.07438 0.00001 -0.00124 0.00027 -0.00097 2.07341 A25 2.11187 -0.00003 -0.00017 -0.00003 -0.00019 2.11168 A26 2.09553 0.00013 0.00175 0.00059 0.00233 2.09786 A27 2.07547 -0.00011 -0.00157 -0.00054 -0.00211 2.07336 A28 1.90404 -0.00044 -0.00133 0.00002 -0.00131 1.90273 A29 1.93083 0.00007 0.00210 -0.00006 0.00204 1.93287 A30 1.97751 0.00016 0.00023 0.00035 0.00058 1.97808 A31 1.87597 0.00009 0.00025 -0.00128 -0.00103 1.87494 A32 1.88607 0.00006 0.00064 0.00007 0.00070 1.88678 A33 1.88626 0.00007 -0.00190 0.00082 -0.00108 1.88518 A34 1.92876 0.00022 0.00132 0.00032 0.00163 1.93040 A35 1.93761 -0.00015 0.00060 0.00041 0.00103 1.93865 A36 1.93925 -0.00020 -0.00282 -0.00064 -0.00346 1.93579 A37 1.89186 0.00002 -0.00055 0.00008 -0.00045 1.89141 A38 1.88403 0.00007 0.00171 0.00018 0.00187 1.88590 A39 1.88041 0.00006 -0.00026 -0.00035 -0.00059 1.87982 D1 1.84872 -0.00010 -0.10860 -0.00362 -0.11242 1.73629 D2 -1.65970 0.00013 -0.05856 0.00846 -0.04984 -1.70954 D3 -2.30398 -0.00026 -0.11341 -0.00362 -0.11730 -2.42127 D4 0.47080 -0.00004 -0.06338 0.00846 -0.05471 0.41609 D5 -0.29950 -0.00033 -0.11643 -0.00397 -0.12063 -0.42013 D6 2.47527 -0.00011 -0.06639 0.00811 -0.05805 2.41722 D7 3.13485 -0.00018 0.00504 -0.00714 -0.00210 3.13275 D8 -1.04854 -0.00011 0.00567 -0.00656 -0.00090 -1.04944 D9 1.04381 -0.00027 0.00391 -0.00715 -0.00326 1.04055 D10 1.01568 0.00003 0.01181 -0.00747 0.00435 1.02004 D11 3.11548 0.00010 0.01244 -0.00688 0.00555 3.12103 D12 -1.07536 -0.00006 0.01069 -0.00748 0.00320 -1.07216 D13 -1.01088 0.00004 0.01149 -0.00569 0.00583 -1.00506 D14 1.08891 0.00011 0.01212 -0.00510 0.00703 1.09594 D15 -3.10193 -0.00006 0.01037 -0.00570 0.00467 -3.09726 D16 2.69319 -0.00005 0.06811 0.01356 0.08132 2.77452 D17 -0.46605 -0.00025 0.06912 0.01495 0.08373 -0.38232 D18 -0.07046 0.00022 0.01514 0.00086 0.01633 -0.05413 D19 3.05348 0.00001 0.01614 0.00225 0.01874 3.07221 D20 0.56656 -0.00036 -0.05312 -0.01102 -0.06431 0.50224 D21 2.62669 -0.00048 -0.05239 -0.01261 -0.06517 2.56152 D22 -1.53521 -0.00023 -0.05315 -0.01135 -0.06466 -1.59987 D23 -2.93852 0.00022 -0.00333 0.00146 -0.00171 -2.94022 D24 -0.87838 0.00010 -0.00261 -0.00013 -0.00256 -0.88094 D25 1.24290 0.00036 -0.00336 0.00114 -0.00206 1.24084 D26 3.12160 -0.00007 0.00035 0.00326 0.00361 3.12520 D27 -0.04022 -0.00006 -0.00041 0.00409 0.00368 -0.03655 D28 -0.00297 0.00013 -0.00069 0.00192 0.00124 -0.00173 D29 3.11840 0.00013 -0.00145 0.00275 0.00131 3.11970 D30 -3.12952 0.00006 0.00024 -0.00290 -0.00268 -3.13219 D31 -0.01518 -0.00002 0.00028 -0.00186 -0.00157 -0.01675 D32 -0.00486 -0.00014 0.00118 -0.00158 -0.00040 -0.00525 D33 3.10948 -0.00022 0.00123 -0.00053 0.00071 3.11019 D34 0.00790 -0.00002 -0.00043 -0.00070 -0.00113 0.00677 D35 3.13897 -0.00005 0.00066 -0.00168 -0.00102 3.13795 D36 -3.11375 -0.00003 0.00032 -0.00153 -0.00121 -3.11496 D37 0.01732 -0.00006 0.00142 -0.00251 -0.00109 0.01622 D38 -0.00481 -0.00006 0.00106 -0.00092 0.00014 -0.00467 D39 3.13986 -0.00001 0.00078 -0.00033 0.00044 3.14030 D40 -3.13575 -0.00003 -0.00004 0.00007 0.00003 -3.13572 D41 0.00893 0.00002 -0.00032 0.00065 0.00033 0.00925 D42 -0.00309 0.00005 -0.00056 0.00126 0.00070 -0.00238 D43 -3.13363 0.00010 -0.00151 0.00140 -0.00011 -3.13374 D44 3.13543 0.00000 -0.00027 0.00068 0.00040 3.13583 D45 0.00488 0.00005 -0.00123 0.00082 -0.00041 0.00447 D46 0.00800 0.00006 -0.00057 0.00001 -0.00057 0.00743 D47 -3.10664 0.00013 -0.00069 -0.00104 -0.00173 -3.10837 D48 3.13868 0.00000 0.00037 -0.00013 0.00024 3.13892 D49 0.02403 0.00007 0.00025 -0.00118 -0.00092 0.02311 Item Value Threshold Converged? Maximum Force 0.002145 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.219145 0.001800 NO RMS Displacement 0.061510 0.001200 NO Predicted change in Energy=-5.793548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252125 0.412886 -0.115749 2 7 0 0.017261 0.525913 1.316609 3 6 0 1.279817 0.240974 1.831364 4 6 0 1.693322 0.743568 3.085736 5 6 0 2.951255 0.437326 3.601641 6 6 0 3.844994 -0.366903 2.895300 7 6 0 3.448645 -0.867510 1.653671 8 6 0 2.193029 -0.578260 1.127684 9 1 0 1.913322 -1.012849 0.174322 10 1 0 4.121734 -1.503449 1.083349 11 1 0 4.824334 -0.601040 3.302071 12 1 0 3.234057 0.846183 4.568903 13 1 0 1.039222 1.392717 3.656427 14 6 0 -0.925193 1.297861 2.103397 15 1 0 -1.910610 1.242785 1.633605 16 1 0 -1.019352 0.883038 3.112727 17 1 0 -0.648528 2.362320 2.196306 18 6 0 -0.954189 -0.891565 -0.512770 19 1 0 -1.138348 -0.917262 -1.593879 20 1 0 -0.347114 -1.762588 -0.245371 21 1 0 -1.918607 -0.987922 -0.001622 22 1 0 -0.872976 1.267122 -0.414362 23 1 0 0.688965 0.519692 -0.666661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461846 0.000000 3 C 2.483475 1.392915 0.000000 4 C 3.760801 2.446705 1.413165 0.000000 5 C 4.907263 3.719885 2.442569 1.393678 0.000000 6 C 5.144013 4.235673 2.842817 2.428807 1.394443 7 C 4.297204 3.718822 2.442156 2.779846 2.396786 8 C 2.916723 2.447215 1.414308 2.414726 2.779710 9 H 2.608836 2.695860 2.172370 3.407306 3.863526 10 H 4.923497 4.584695 3.417460 3.867276 3.387983 11 H 6.203224 5.321658 3.928813 3.414383 2.162492 12 H 5.855526 4.585605 3.417521 2.141070 1.087537 13 H 4.105722 2.696387 2.171463 1.083942 2.138140 14 C 2.482098 1.450227 2.460301 2.851114 4.244067 15 H 2.549420 2.081124 3.349860 3.917426 5.306568 16 H 3.351528 2.104316 2.709301 2.716391 4.025346 17 H 3.050086 2.142319 2.889949 2.982566 4.317291 18 C 1.533660 2.509898 3.430509 4.757333 5.826391 19 H 2.177051 3.448061 4.349864 5.716249 6.749310 20 H 2.181401 2.794600 3.312701 4.641171 5.524343 21 H 2.180011 2.788729 3.885863 5.057258 6.223374 22 H 1.097427 2.082828 3.275788 4.371576 5.607280 23 H 1.095702 2.093940 2.582037 3.890930 4.831474 6 7 8 9 10 6 C 0.000000 7 C 1.396189 0.000000 8 C 2.428606 1.391725 0.000000 9 H 3.398871 2.137010 1.084437 0.000000 10 H 2.156731 1.087536 2.139590 2.438053 0.000000 11 H 1.085997 2.163505 3.413539 4.292598 2.496141 12 H 2.155404 3.388417 3.867139 4.951029 4.296258 13 H 3.398225 3.863286 3.407427 4.321557 4.950797 14 C 5.114023 4.901178 3.767645 4.137376 5.861681 15 H 6.108187 5.759806 4.517966 4.673313 6.650847 16 H 5.027075 5.015602 4.049096 4.563901 6.020337 17 H 5.303676 5.245291 4.226512 4.695025 6.240051 18 C 5.909515 4.907035 3.562897 2.951174 5.356024 19 H 6.729734 5.620459 4.315078 3.528223 5.931242 20 H 5.420841 4.337661 3.120935 2.418226 4.669395 21 H 6.480502 5.617996 4.283538 3.836046 6.158624 22 H 5.990254 5.244981 3.896630 3.648051 5.904772 23 H 4.840881 3.863172 2.585996 2.134241 4.351958 11 12 13 14 15 11 H 0.000000 12 H 2.495656 0.000000 13 H 4.292751 2.438978 0.000000 14 C 6.172496 4.856140 2.505958 0.000000 15 H 7.179341 5.936402 3.579916 1.093062 0.000000 16 H 6.032164 4.495919 2.189316 1.095304 1.763962 17 H 6.321110 4.796077 2.433224 1.103743 1.778438 18 C 6.930278 6.810622 5.154981 3.411562 3.174448 19 H 7.721651 7.759352 6.135432 4.315328 3.959652 20 H 6.377885 6.542759 5.205949 3.900927 3.873931 21 H 7.518731 7.127663 5.272334 3.262326 2.765878 22 H 7.054165 6.471309 4.499288 2.518488 2.295963 23 H 5.840218 5.830542 4.424244 3.299132 3.545685 16 17 18 19 20 16 H 0.000000 17 H 1.779217 0.000000 18 C 4.037040 4.245031 0.000000 19 H 5.040574 5.035979 1.096983 0.000000 20 H 4.327593 4.802864 1.094863 1.777386 0.000000 21 H 3.742769 4.203344 1.095745 1.774565 1.768929 22 H 3.550959 2.839969 2.162455 2.496641 3.079648 23 H 4.163429 3.657970 2.171471 2.502727 2.541603 21 22 23 21 H 0.000000 22 H 2.519707 0.000000 23 H 3.084576 1.749848 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.152475 -0.447332 0.590358 2 7 0 1.174947 0.500278 0.057940 3 6 0 -0.182575 0.189227 0.033594 4 6 0 -1.167224 1.199322 -0.051323 5 6 0 -2.522593 0.877710 -0.094651 6 6 0 -2.951815 -0.448199 -0.047687 7 6 0 -1.988324 -1.454966 0.038616 8 6 0 -0.630530 -1.151642 0.074500 9 1 0 0.085654 -1.965156 0.110265 10 1 0 -2.292998 -2.498497 0.069475 11 1 0 -4.009480 -0.692430 -0.080627 12 1 0 -3.250133 1.683687 -0.156478 13 1 0 -0.878126 2.243909 -0.065109 14 6 0 1.601298 1.880275 -0.072410 15 1 0 2.681583 1.905284 -0.237162 16 1 0 1.126320 2.352895 -0.938850 17 1 0 1.375730 2.493458 0.817182 18 6 0 2.886028 -1.252522 -0.489309 19 1 0 3.610838 -1.938403 -0.033690 20 1 0 2.182796 -1.841131 -1.087414 21 1 0 3.429018 -0.588522 -1.171162 22 1 0 2.882931 0.114849 1.185951 23 1 0 1.650800 -1.123131 1.291914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5848494 0.9121332 0.7018841 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.7729285844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002704 -0.002165 0.001833 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530051806 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000119148 -0.000013069 0.000167923 2 7 0.000747472 0.000522255 -0.000282878 3 6 0.000214577 -0.000114395 0.000372095 4 6 -0.000231315 0.000043171 -0.000165959 5 6 0.000052702 -0.000067779 -0.000003829 6 6 0.000020277 -0.000052696 -0.000001966 7 6 0.000088919 0.000039002 0.000017648 8 6 -0.000183181 0.000073585 -0.000051697 9 1 -0.000010765 0.000012637 0.000028340 10 1 -0.000015319 -0.000014226 0.000024276 11 1 -0.000011630 0.000037660 -0.000016004 12 1 0.000006857 0.000008975 -0.000016426 13 1 0.000069305 -0.000079197 0.000029934 14 6 -0.000125975 -0.000312681 0.000033648 15 1 -0.000091819 0.000066513 -0.000153105 16 1 -0.000211525 -0.000032098 0.000021482 17 1 0.000065463 -0.000110189 -0.000051128 18 6 0.000002313 0.000052298 -0.000074828 19 1 0.000013421 0.000005079 0.000044806 20 1 -0.000124508 -0.000040905 -0.000023400 21 1 -0.000056926 0.000000069 0.000155278 22 1 -0.000057456 0.000058821 -0.000031148 23 1 -0.000041740 -0.000082828 -0.000023063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747472 RMS 0.000152355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760774 RMS 0.000126483 Search for a local minimum. Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -7.80D-05 DEPred=-5.79D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 3.7457D+00 8.3346D-01 Trust test= 1.35D+00 RLast= 2.78D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00304 0.00657 0.01151 0.01775 Eigenvalues --- 0.02543 0.02749 0.02824 0.02846 0.02863 Eigenvalues --- 0.02871 0.02873 0.02886 0.03126 0.04362 Eigenvalues --- 0.05489 0.05519 0.05583 0.07188 0.07669 Eigenvalues --- 0.09773 0.13408 0.15477 0.15776 0.15993 Eigenvalues --- 0.15998 0.16003 0.16010 0.16036 0.16072 Eigenvalues --- 0.16169 0.16310 0.16454 0.21599 0.22020 Eigenvalues --- 0.22936 0.23771 0.24126 0.28633 0.30959 Eigenvalues --- 0.31588 0.32007 0.32041 0.32086 0.32236 Eigenvalues --- 0.32252 0.32776 0.33010 0.33143 0.33226 Eigenvalues --- 0.33245 0.33572 0.34367 0.37936 0.38292 Eigenvalues --- 0.41696 0.48842 0.50492 0.53510 0.56591 Eigenvalues --- 0.56764 0.58787 0.63750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.50317766D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60900 0.65726 -0.17306 0.23170 -0.32490 Iteration 1 RMS(Cart)= 0.02382771 RMS(Int)= 0.00046432 Iteration 2 RMS(Cart)= 0.00037375 RMS(Int)= 0.00042141 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00042141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76249 -0.00014 -0.00103 -0.00181 -0.00284 2.75965 R2 2.89820 0.00005 0.00012 0.00088 0.00100 2.89920 R3 2.07384 0.00008 -0.00077 0.00041 -0.00036 2.07348 R4 2.07058 -0.00003 0.00075 -0.00055 0.00020 2.07078 R5 2.63223 0.00010 -0.00205 0.00052 -0.00153 2.63070 R6 2.74053 -0.00005 0.00004 -0.00134 -0.00130 2.73923 R7 2.67050 -0.00017 0.00127 -0.00054 0.00073 2.67123 R8 2.67265 -0.00012 0.00073 -0.00065 0.00008 2.67274 R9 2.63367 0.00007 -0.00026 -0.00021 -0.00048 2.63319 R10 2.04835 -0.00007 0.00013 -0.00015 -0.00002 2.04833 R11 2.63512 -0.00002 0.00038 -0.00001 0.00036 2.63547 R12 2.05515 -0.00001 0.00000 -0.00003 -0.00003 2.05512 R13 2.63841 -0.00005 0.00003 -0.00035 -0.00031 2.63810 R14 2.05224 -0.00003 -0.00007 0.00010 0.00003 2.05227 R15 2.62998 0.00007 0.00022 0.00009 0.00032 2.63030 R16 2.05515 -0.00002 0.00002 -0.00003 -0.00002 2.05513 R17 2.04929 -0.00003 -0.00017 0.00007 -0.00010 2.04919 R18 2.06559 0.00015 -0.00029 0.00032 0.00003 2.06562 R19 2.06983 0.00005 0.00048 -0.00016 0.00032 2.07014 R20 2.08577 -0.00010 -0.00028 0.00013 -0.00016 2.08561 R21 2.07300 -0.00005 0.00006 0.00011 0.00017 2.07317 R22 2.06899 -0.00004 -0.00011 0.00006 -0.00006 2.06893 R23 2.07066 0.00012 -0.00012 0.00022 0.00009 2.07075 A1 1.98643 -0.00025 0.00048 0.00210 0.00258 1.98901 A2 1.88671 0.00008 -0.00109 -0.00080 -0.00187 1.88484 A3 1.90375 0.00014 -0.00039 0.00179 0.00136 1.90511 A4 1.90991 -0.00005 0.00011 -0.00181 -0.00166 1.90825 A5 1.92402 0.00012 0.00102 -0.00083 0.00016 1.92418 A6 1.84753 -0.00001 -0.00021 -0.00065 -0.00086 1.84667 A7 2.10984 0.00049 0.00292 0.00383 0.00420 2.11404 A8 2.04091 -0.00076 0.00684 -0.00054 0.00392 2.04482 A9 2.09144 0.00031 0.00355 0.00035 0.00132 2.09276 A10 2.11823 0.00008 -0.00101 -0.00067 -0.00168 2.11655 A11 2.11752 -0.00015 0.00170 0.00032 0.00200 2.11952 A12 2.04734 0.00007 -0.00065 0.00036 -0.00029 2.04705 A13 2.11127 -0.00005 0.00036 -0.00016 0.00020 2.11147 A14 2.09873 0.00009 -0.00064 0.00069 0.00005 2.09878 A15 2.07301 -0.00004 0.00027 -0.00050 -0.00024 2.07278 A16 2.11498 0.00003 0.00012 -0.00005 0.00006 2.11504 A17 2.07298 -0.00002 -0.00025 0.00028 0.00004 2.07302 A18 2.09518 -0.00001 0.00014 -0.00024 -0.00010 2.09508 A19 2.06611 -0.00003 -0.00029 0.00010 -0.00019 2.06592 A20 2.10900 0.00000 0.00016 -0.00003 0.00013 2.10913 A21 2.10807 0.00003 0.00013 -0.00008 0.00005 2.10812 A22 2.11495 -0.00002 0.00051 -0.00018 0.00033 2.11528 A23 2.09478 0.00000 0.00006 -0.00013 -0.00007 2.09470 A24 2.07341 0.00002 -0.00055 0.00031 -0.00025 2.07316 A25 2.11168 0.00000 -0.00004 -0.00008 -0.00011 2.11157 A26 2.09786 -0.00001 0.00046 0.00044 0.00090 2.09876 A27 2.07336 0.00002 -0.00040 -0.00034 -0.00075 2.07261 A28 1.90273 -0.00009 0.00005 -0.00041 -0.00036 1.90237 A29 1.93287 0.00025 0.00074 0.00118 0.00192 1.93479 A30 1.97808 -0.00017 -0.00038 -0.00015 -0.00053 1.97755 A31 1.87494 -0.00006 0.00091 -0.00102 -0.00011 1.87483 A32 1.88678 0.00003 0.00002 -0.00055 -0.00053 1.88625 A33 1.88518 0.00004 -0.00129 0.00086 -0.00043 1.88475 A34 1.93040 0.00000 -0.00020 0.00036 0.00016 1.93056 A35 1.93865 0.00018 0.00022 0.00046 0.00069 1.93933 A36 1.93579 -0.00012 -0.00044 -0.00023 -0.00067 1.93512 A37 1.89141 -0.00006 -0.00017 0.00006 -0.00010 1.89131 A38 1.88590 0.00006 0.00031 -0.00010 0.00020 1.88610 A39 1.87982 -0.00007 0.00027 -0.00058 -0.00029 1.87953 D1 1.73629 0.00011 -0.04841 0.00248 -0.04615 1.69014 D2 -1.70954 0.00031 -0.02539 0.01565 -0.00948 -1.71902 D3 -2.42127 -0.00007 -0.04866 0.00098 -0.04793 -2.46920 D4 0.41609 0.00013 -0.02564 0.01415 -0.01126 0.40483 D5 -0.42013 0.00004 -0.04971 0.00072 -0.04923 -0.46936 D6 2.41722 0.00023 -0.02669 0.01389 -0.01256 2.40467 D7 3.13275 -0.00009 0.00468 -0.00514 -0.00046 3.13229 D8 -1.04944 -0.00005 0.00451 -0.00452 -0.00002 -1.04946 D9 1.04055 -0.00009 0.00474 -0.00510 -0.00038 1.04017 D10 1.02004 0.00002 0.00563 -0.00422 0.00141 1.02144 D11 3.12103 0.00006 0.00545 -0.00360 0.00185 3.12288 D12 -1.07216 0.00002 0.00568 -0.00418 0.00149 -1.07067 D13 -1.00506 -0.00001 0.00521 -0.00191 0.00332 -1.00174 D14 1.09594 0.00004 0.00504 -0.00129 0.00376 1.09969 D15 -3.09726 -0.00001 0.00526 -0.00187 0.00340 -3.09386 D16 2.77452 0.00003 0.02518 0.01222 0.03710 2.81162 D17 -0.38232 0.00007 0.02723 0.01305 0.03998 -0.34235 D18 -0.05413 0.00002 -0.00012 -0.00120 -0.00103 -0.05516 D19 3.07221 0.00005 0.00192 -0.00038 0.00185 3.07406 D20 0.50224 -0.00026 -0.02628 -0.01493 -0.04138 0.46087 D21 2.56152 -0.00024 -0.02469 -0.01573 -0.04059 2.52093 D22 -1.59987 -0.00013 -0.02609 -0.01385 -0.04011 -1.63998 D23 -2.94022 -0.00003 -0.00356 -0.00127 -0.00465 -2.94488 D24 -0.88094 -0.00001 -0.00198 -0.00206 -0.00387 -0.88481 D25 1.24084 0.00010 -0.00337 -0.00019 -0.00339 1.23746 D26 3.12520 0.00005 0.00120 0.00315 0.00432 3.12953 D27 -0.03655 0.00005 0.00099 0.00420 0.00517 -0.03138 D28 -0.00173 0.00002 -0.00083 0.00236 0.00154 -0.00019 D29 3.11970 0.00002 -0.00104 0.00341 0.00239 3.12209 D30 -3.13219 -0.00006 -0.00075 -0.00324 -0.00403 -3.13622 D31 -0.01675 -0.00004 -0.00001 -0.00229 -0.00231 -0.01906 D32 -0.00525 -0.00002 0.00119 -0.00246 -0.00127 -0.00653 D33 3.11019 0.00000 0.00193 -0.00150 0.00044 3.11063 D34 0.00677 0.00000 -0.00022 -0.00050 -0.00073 0.00604 D35 3.13795 -0.00002 0.00077 -0.00153 -0.00076 3.13719 D36 -3.11496 0.00000 -0.00001 -0.00155 -0.00157 -3.11653 D37 0.01622 -0.00002 0.00099 -0.00258 -0.00160 0.01463 D38 -0.00467 -0.00001 0.00092 -0.00132 -0.00040 -0.00506 D39 3.14030 -0.00002 0.00084 -0.00060 0.00024 3.14055 D40 -3.13572 0.00001 -0.00008 -0.00029 -0.00037 -3.13609 D41 0.00925 0.00000 -0.00016 0.00044 0.00027 0.00953 D42 -0.00238 0.00001 -0.00056 0.00122 0.00067 -0.00172 D43 -3.13374 0.00001 -0.00134 0.00176 0.00042 -3.13332 D44 3.13583 0.00002 -0.00048 0.00050 0.00002 3.13586 D45 0.00447 0.00002 -0.00125 0.00104 -0.00022 0.00425 D46 0.00743 0.00001 -0.00051 0.00070 0.00019 0.00762 D47 -3.10837 -0.00001 -0.00127 -0.00025 -0.00152 -3.10989 D48 3.13892 0.00001 0.00027 0.00017 0.00043 3.13935 D49 0.02311 -0.00001 -0.00049 -0.00079 -0.00128 0.02183 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.074787 0.001800 NO RMS Displacement 0.023801 0.001200 NO Predicted change in Energy=-7.077401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260248 0.415251 -0.118273 2 7 0 0.021686 0.551481 1.308108 3 6 0 1.278816 0.250920 1.825069 4 6 0 1.688169 0.736680 3.087844 5 6 0 2.942475 0.420313 3.605787 6 6 0 3.837031 -0.378625 2.894121 7 6 0 3.444504 -0.863581 1.645273 8 6 0 2.192308 -0.563889 1.116543 9 1 0 1.916921 -0.985949 0.156376 10 1 0 4.117949 -1.495340 1.070757 11 1 0 4.813657 -0.620982 3.302641 12 1 0 3.222171 0.816858 4.579040 13 1 0 1.033152 1.380064 3.663968 14 6 0 -0.919883 1.319759 2.098272 15 1 0 -1.901551 1.280889 1.619069 16 1 0 -1.027360 0.892366 3.101191 17 1 0 -0.634392 2.380144 2.208459 18 6 0 -0.936411 -0.909069 -0.496051 19 1 0 -1.131015 -0.949368 -1.574976 20 1 0 -0.307538 -1.763874 -0.226821 21 1 0 -1.893090 -1.021934 0.026246 22 1 0 -0.905327 1.250843 -0.417586 23 1 0 0.670892 0.540081 -0.682361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460345 0.000000 3 C 2.484411 1.392106 0.000000 4 C 3.765479 2.445184 1.413554 0.000000 5 C 4.911831 3.718540 2.442829 1.393426 0.000000 6 C 5.147081 4.235255 2.843178 2.428794 1.394633 7 C 4.297754 3.719108 2.442262 2.779669 2.396671 8 C 2.915221 2.447927 1.414352 2.414884 2.779882 9 H 2.603624 2.698535 2.172915 3.407827 3.863647 10 H 4.922678 4.585323 3.417468 3.867090 3.387897 11 H 6.206524 5.321261 3.929190 3.414390 2.162756 12 H 5.861167 4.583942 3.417788 2.140854 1.087520 13 H 4.112066 2.694381 2.171834 1.083932 2.137761 14 C 2.483208 1.449539 2.459946 2.849767 4.242572 15 H 2.541960 2.080282 3.349329 3.916574 5.305867 16 H 3.343807 2.105195 2.712635 2.720022 4.029522 17 H 3.068301 2.141280 2.888070 2.978017 4.311316 18 C 1.534190 2.511204 3.411803 4.737216 5.799835 19 H 2.177706 3.448687 4.336851 5.703722 6.731244 20 H 2.182340 2.797368 3.284230 4.606802 5.479247 21 H 2.180037 2.790192 3.862241 5.029068 6.186750 22 H 1.097237 2.080019 3.286309 4.390743 5.628756 23 H 1.095809 2.093696 2.596226 3.909981 4.854137 6 7 8 9 10 6 C 0.000000 7 C 1.396023 0.000000 8 C 2.428831 1.391893 0.000000 9 H 3.398663 2.136656 1.084386 0.000000 10 H 2.156530 1.087528 2.139578 2.437232 0.000000 11 H 1.086013 2.163401 3.413760 4.292233 2.495960 12 H 2.155501 3.388259 3.867295 4.951137 4.296130 13 H 3.398145 3.863119 3.407634 4.322299 4.950623 14 C 5.113327 4.901026 3.767977 4.139409 5.861768 15 H 6.108278 5.760186 4.518342 4.675334 6.651502 16 H 5.031958 5.020021 4.052872 4.568237 6.024783 17 H 5.298544 5.241787 4.224908 4.695831 6.236866 18 C 5.878808 4.876449 3.536734 2.927981 5.324017 19 H 6.706717 5.595778 4.293872 3.505543 5.903356 20 H 5.369976 4.288716 3.081204 2.387514 4.619606 21 H 6.439941 5.579985 4.253120 3.812402 6.119454 22 H 6.009370 5.258061 3.904119 3.646608 5.915234 23 H 4.864121 3.883435 2.601828 2.141223 4.370190 11 12 13 14 15 11 H 0.000000 12 H 2.495878 0.000000 13 H 4.292664 2.438517 0.000000 14 C 6.171747 4.854249 2.503874 0.000000 15 H 7.179523 5.935426 3.578258 1.093077 0.000000 16 H 6.037242 4.499807 2.190954 1.095473 1.764042 17 H 6.315476 4.789217 2.428862 1.103659 1.778042 18 C 6.897560 6.784481 5.140531 3.420301 3.193923 19 H 7.696630 7.742203 6.128328 4.322761 3.971107 20 H 6.323760 6.497333 5.178806 3.910219 3.901124 21 H 7.475024 7.090486 5.250286 3.274744 2.800026 22 H 7.074645 6.495449 4.520341 2.516843 2.267449 23 H 5.864368 5.853885 4.441551 3.297026 3.530274 16 17 18 19 20 16 H 0.000000 17 H 1.779010 0.000000 18 C 4.024126 4.269018 0.000000 19 H 5.026854 5.064254 1.097075 0.000000 20 H 4.318497 4.817708 1.094832 1.777373 0.000000 21 H 3.724153 4.233262 1.095795 1.774806 1.768755 22 H 3.539094 2.871383 2.161560 2.496279 3.079328 23 H 4.162142 3.666939 2.172135 2.502416 2.544219 21 22 23 21 H 0.000000 22 H 2.517573 0.000000 23 H 3.084804 1.749215 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.160222 -0.447967 0.583389 2 7 0 1.177064 0.505763 0.077023 3 6 0 -0.178654 0.191493 0.042051 4 6 0 -1.163269 1.200409 -0.061667 5 6 0 -2.518029 0.878117 -0.110548 6 6 0 -2.947526 -0.447429 -0.051714 7 6 0 -1.984472 -1.452761 0.051797 8 6 0 -0.626781 -1.148990 0.093804 9 1 0 0.088415 -1.962512 0.144501 10 1 0 -2.289134 -2.495976 0.091814 11 1 0 -4.004900 -0.692322 -0.089294 12 1 0 -3.245259 1.683169 -0.186230 13 1 0 -0.874401 2.244842 -0.086637 14 6 0 1.603246 1.884195 -0.062460 15 1 0 2.685831 1.908585 -0.211570 16 1 0 1.140743 2.348475 -0.940297 17 1 0 1.364711 2.506153 0.817501 18 6 0 2.855701 -1.266639 -0.511976 19 1 0 3.587200 -1.956388 -0.072967 20 1 0 2.131001 -1.852401 -1.086735 21 1 0 3.384758 -0.611159 -1.212841 22 1 0 2.913407 0.111511 1.152271 23 1 0 1.675545 -1.114884 1.305268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5700569 0.9164392 0.7040926 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.9632182218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000847 -0.000842 0.000901 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530058186 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -0.000238886 0.000060654 -0.000374943 2 7 0.000745413 0.000207144 -0.000062895 3 6 0.000186824 -0.000026199 0.000337664 4 6 -0.000267979 0.000081519 -0.000187739 5 6 0.000172603 -0.000107132 -0.000081657 6 6 -0.000000808 -0.000053873 0.000069913 7 6 0.000012672 0.000024445 0.000025756 8 6 -0.000127933 0.000077274 -0.000181319 9 1 -0.000015132 0.000124207 0.000043065 10 1 -0.000013015 -0.000012418 0.000008630 11 1 -0.000022637 0.000055195 -0.000018368 12 1 -0.000012804 -0.000004604 0.000007745 13 1 0.000080401 -0.000049713 -0.000016290 14 6 -0.000514915 -0.000078796 0.000176409 15 1 -0.000029182 0.000095056 -0.000020463 16 1 -0.000210332 -0.000028462 0.000132611 17 1 0.000109757 -0.000177339 -0.000017773 18 6 -0.000010740 0.000038761 0.000068372 19 1 0.000075689 0.000025994 0.000107405 20 1 -0.000155936 -0.000078021 -0.000074371 21 1 -0.000038906 0.000029756 0.000123494 22 1 0.000064038 -0.000000498 -0.000011574 23 1 0.000211810 -0.000202951 -0.000053671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745413 RMS 0.000161558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462802 RMS 0.000126047 Search for a local minimum. Step number 16 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -6.38D-06 DEPred=-7.08D-06 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.7457D+00 3.7268D-01 Trust test= 9.02D-01 RLast= 1.24D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00101 0.00291 0.00681 0.01154 0.01825 Eigenvalues --- 0.02589 0.02750 0.02824 0.02847 0.02863 Eigenvalues --- 0.02871 0.02874 0.02882 0.03131 0.04299 Eigenvalues --- 0.05465 0.05523 0.05609 0.07191 0.07639 Eigenvalues --- 0.09800 0.13437 0.15477 0.15782 0.15929 Eigenvalues --- 0.15999 0.16001 0.16014 0.16033 0.16068 Eigenvalues --- 0.16160 0.16342 0.16457 0.21651 0.22012 Eigenvalues --- 0.23370 0.23685 0.24217 0.28572 0.30509 Eigenvalues --- 0.31664 0.32010 0.32044 0.32094 0.32238 Eigenvalues --- 0.32270 0.32754 0.33015 0.33194 0.33237 Eigenvalues --- 0.33289 0.33410 0.33961 0.37479 0.38932 Eigenvalues --- 0.41611 0.48816 0.50432 0.53558 0.56622 Eigenvalues --- 0.56765 0.58366 0.63950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.57677922D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.22335 -3.25613 0.83686 0.23285 -0.03693 Iteration 1 RMS(Cart)= 0.01751209 RMS(Int)= 0.00020229 Iteration 2 RMS(Cart)= 0.00022764 RMS(Int)= 0.00012648 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75965 0.00024 -0.00179 0.00038 -0.00141 2.75824 R2 2.89920 0.00000 0.00080 -0.00029 0.00051 2.89971 R3 2.07348 -0.00004 0.00096 -0.00027 0.00069 2.07417 R4 2.07078 0.00018 -0.00026 -0.00027 -0.00053 2.07025 R5 2.63070 -0.00003 0.00114 -0.00092 0.00021 2.63091 R6 2.73923 0.00046 -0.00071 0.00100 0.00029 2.73953 R7 2.67123 -0.00022 0.00006 -0.00019 -0.00013 2.67109 R8 2.67274 -0.00015 -0.00036 -0.00006 -0.00041 2.67232 R9 2.63319 0.00012 -0.00004 0.00016 0.00011 2.63331 R10 2.04833 -0.00008 0.00001 -0.00015 -0.00014 2.04820 R11 2.63547 -0.00007 0.00018 -0.00002 0.00015 2.63563 R12 2.05512 0.00000 -0.00006 0.00002 -0.00003 2.05508 R13 2.63810 -0.00001 -0.00002 -0.00001 -0.00003 2.63807 R14 2.05227 -0.00004 0.00000 -0.00006 -0.00005 2.05221 R15 2.63030 0.00002 0.00022 0.00002 0.00023 2.63053 R16 2.05513 -0.00001 -0.00008 0.00003 -0.00005 2.05508 R17 2.04919 -0.00008 0.00003 -0.00018 -0.00015 2.04904 R18 2.06562 0.00003 -0.00007 -0.00022 -0.00030 2.06532 R19 2.07014 0.00015 0.00051 0.00042 0.00093 2.07107 R20 2.08561 -0.00015 -0.00008 -0.00034 -0.00042 2.08519 R21 2.07317 -0.00012 -0.00004 -0.00016 -0.00020 2.07297 R22 2.06893 -0.00004 -0.00016 0.00030 0.00014 2.06907 R23 2.07075 0.00009 0.00003 0.00010 0.00013 2.07088 A1 1.98901 -0.00035 0.00236 -0.00067 0.00171 1.99071 A2 1.88484 0.00014 0.00062 0.00049 0.00111 1.88595 A3 1.90511 0.00011 0.00066 -0.00023 0.00046 1.90557 A4 1.90825 -0.00003 -0.00151 0.00075 -0.00077 1.90748 A5 1.92418 0.00015 -0.00215 -0.00002 -0.00215 1.92204 A6 1.84667 0.00001 -0.00016 -0.00030 -0.00047 1.84621 A7 2.11404 -0.00014 0.00148 0.00170 0.00394 2.11798 A8 2.04482 -0.00013 0.00103 0.00140 0.00319 2.04802 A9 2.09276 0.00029 -0.00128 0.00050 0.00001 2.09277 A10 2.11655 0.00022 -0.00052 -0.00042 -0.00094 2.11561 A11 2.11952 -0.00034 0.00035 0.00018 0.00053 2.12005 A12 2.04705 0.00011 0.00020 0.00023 0.00043 2.04748 A13 2.11147 -0.00009 0.00001 -0.00029 -0.00028 2.11119 A14 2.09878 0.00008 0.00013 -0.00001 0.00012 2.09890 A15 2.07278 0.00001 -0.00012 0.00031 0.00019 2.07297 A16 2.11504 0.00004 -0.00019 0.00022 0.00004 2.11508 A17 2.07302 -0.00004 0.00019 -0.00012 0.00006 2.07308 A18 2.09508 -0.00001 0.00000 -0.00009 -0.00009 2.09498 A19 2.06592 -0.00004 0.00013 -0.00012 0.00002 2.06594 A20 2.10913 -0.00001 -0.00005 -0.00003 -0.00009 2.10905 A21 2.10812 0.00004 -0.00008 0.00015 0.00007 2.10819 A22 2.11528 -0.00002 -0.00006 0.00000 -0.00006 2.11522 A23 2.09470 0.00001 0.00001 0.00004 0.00005 2.09475 A24 2.07316 0.00001 0.00005 -0.00005 0.00001 2.07317 A25 2.11157 -0.00001 -0.00010 -0.00005 -0.00014 2.11142 A26 2.09876 -0.00007 0.00022 -0.00014 0.00008 2.09884 A27 2.07261 0.00008 -0.00009 0.00017 0.00008 2.07269 A28 1.90237 0.00006 0.00042 0.00084 0.00126 1.90364 A29 1.93479 0.00026 0.00191 0.00081 0.00271 1.93750 A30 1.97755 -0.00025 -0.00169 -0.00081 -0.00250 1.97505 A31 1.87483 -0.00011 0.00033 -0.00025 0.00007 1.87490 A32 1.88625 0.00003 -0.00108 0.00001 -0.00107 1.88518 A33 1.88475 0.00000 0.00013 -0.00060 -0.00046 1.88429 A34 1.93056 -0.00008 -0.00129 -0.00009 -0.00138 1.92918 A35 1.93933 0.00029 0.00073 0.00017 0.00090 1.94023 A36 1.93512 -0.00014 0.00161 -0.00038 0.00123 1.93635 A37 1.89131 -0.00009 0.00001 -0.00021 -0.00020 1.89111 A38 1.88610 0.00009 -0.00108 0.00023 -0.00085 1.88525 A39 1.87953 -0.00008 -0.00003 0.00030 0.00026 1.87979 D1 1.69014 0.00020 0.01273 -0.00503 0.00774 1.69789 D2 -1.71902 0.00035 0.02945 0.00997 0.03936 -1.67966 D3 -2.46920 0.00003 0.01279 -0.00415 0.00869 -2.46050 D4 0.40483 0.00019 0.02951 0.01085 0.04031 0.44513 D5 -0.46936 0.00017 0.01328 -0.00436 0.00898 -0.46038 D6 2.40467 0.00033 0.02999 0.01064 0.04059 2.44525 D7 3.13229 -0.00004 0.00515 -0.00806 -0.00290 3.12939 D8 -1.04946 -0.00002 0.00479 -0.00826 -0.00347 -1.05293 D9 1.04017 -0.00002 0.00630 -0.00803 -0.00173 1.03845 D10 1.02144 0.00003 0.00386 -0.00879 -0.00493 1.01652 D11 3.12288 0.00006 0.00350 -0.00900 -0.00550 3.11738 D12 -1.07067 0.00006 0.00500 -0.00876 -0.00376 -1.07443 D13 -1.00174 -0.00005 0.00617 -0.00886 -0.00270 -1.00444 D14 1.09969 -0.00002 0.00580 -0.00907 -0.00327 1.09642 D15 -3.09386 -0.00002 0.00731 -0.00883 -0.00153 -3.09539 D16 2.81162 0.00010 0.00587 0.01349 0.01936 2.83097 D17 -0.34235 0.00019 0.00886 0.01197 0.02082 -0.32152 D18 -0.05516 0.00001 -0.01150 -0.00206 -0.01355 -0.06871 D19 3.07406 0.00009 -0.00852 -0.00358 -0.01209 3.06197 D20 0.46087 -0.00018 -0.02576 -0.01972 -0.04549 0.41538 D21 2.52093 -0.00013 -0.02397 -0.01903 -0.04300 2.47793 D22 -1.63998 -0.00011 -0.02358 -0.01979 -0.04338 -1.68336 D23 -2.94488 -0.00009 -0.00901 -0.00472 -0.01373 -2.95860 D24 -0.88481 -0.00004 -0.00722 -0.00403 -0.01125 -0.89606 D25 1.23746 -0.00002 -0.00683 -0.00480 -0.01162 1.22583 D26 3.12953 0.00004 0.00418 -0.00091 0.00328 3.13280 D27 -0.03138 0.00004 0.00512 -0.00014 0.00499 -0.02639 D28 -0.00019 -0.00004 0.00132 0.00055 0.00187 0.00168 D29 3.12209 -0.00003 0.00226 0.00132 0.00358 3.12567 D30 -3.13622 -0.00004 -0.00421 0.00120 -0.00300 -3.13923 D31 -0.01906 -0.00001 -0.00249 0.00042 -0.00207 -0.02113 D32 -0.00653 0.00004 -0.00133 -0.00027 -0.00160 -0.00813 D33 3.11063 0.00007 0.00038 -0.00105 -0.00067 3.10996 D34 0.00604 0.00001 -0.00036 -0.00052 -0.00088 0.00516 D35 3.13719 0.00001 -0.00060 0.00026 -0.00034 3.13685 D36 -3.11653 0.00001 -0.00129 -0.00128 -0.00257 -3.11909 D37 0.01463 0.00000 -0.00153 -0.00050 -0.00203 0.01259 D38 -0.00506 0.00001 -0.00062 0.00018 -0.00044 -0.00550 D39 3.14055 -0.00003 -0.00018 0.00007 -0.00011 3.14044 D40 -3.13609 0.00002 -0.00038 -0.00060 -0.00098 -3.13707 D41 0.00953 -0.00002 0.00007 -0.00072 -0.00065 0.00887 D42 -0.00172 -0.00001 0.00061 0.00010 0.00071 -0.00101 D43 -3.13332 -0.00002 0.00059 0.00054 0.00113 -3.13219 D44 3.13586 0.00003 0.00016 0.00022 0.00038 3.13624 D45 0.00425 0.00002 0.00014 0.00066 0.00080 0.00506 D46 0.00762 -0.00001 0.00039 -0.00005 0.00034 0.00796 D47 -3.10989 -0.00004 -0.00130 0.00072 -0.00058 -3.11048 D48 3.13935 0.00000 0.00041 -0.00049 -0.00008 3.13927 D49 0.02183 -0.00003 -0.00128 0.00028 -0.00100 0.02083 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.058621 0.001800 NO RMS Displacement 0.017503 0.001200 NO Predicted change in Energy=-5.590820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255035 0.411156 -0.124572 2 7 0 0.032143 0.561055 1.298623 3 6 0 1.286354 0.256323 1.820511 4 6 0 1.688744 0.736015 3.087757 5 6 0 2.941384 0.419158 3.609580 6 6 0 3.840337 -0.375014 2.897961 7 6 0 3.453792 -0.855116 1.645394 8 6 0 2.203397 -0.554606 1.112558 9 1 0 1.932767 -0.972363 0.149251 10 1 0 4.130270 -1.483932 1.071261 11 1 0 4.815581 -0.617605 3.309556 12 1 0 3.216140 0.811061 4.586096 13 1 0 1.029189 1.373596 3.665017 14 6 0 -0.918739 1.312320 2.094260 15 1 0 -1.893509 1.290561 1.600471 16 1 0 -1.043143 0.862785 3.086017 17 1 0 -0.630049 2.368238 2.233056 18 6 0 -0.954165 -0.906003 -0.486346 19 1 0 -1.153007 -0.952686 -1.564133 20 1 0 -0.338559 -1.768787 -0.211667 21 1 0 -1.911295 -0.998690 0.039227 22 1 0 -0.886186 1.253820 -0.434891 23 1 0 0.676505 0.511753 -0.692287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459598 0.000000 3 C 2.486605 1.392220 0.000000 4 C 3.768669 2.444573 1.413482 0.000000 5 C 4.915389 3.718110 2.442623 1.393486 0.000000 6 C 5.150324 4.235145 2.842941 2.428942 1.394715 7 C 4.300189 3.719338 2.442079 2.779838 2.396740 8 C 2.916689 2.448196 1.414133 2.414949 2.779922 9 H 2.602995 2.699037 2.172702 3.407774 3.863615 10 H 4.924660 4.585663 3.417268 3.867230 3.387960 11 H 6.209890 5.321125 3.928924 3.414468 2.162754 12 H 5.865099 4.583429 3.417641 2.140933 1.087503 13 H 4.115400 2.693352 2.171782 1.083861 2.137876 14 C 2.485119 1.449694 2.460184 2.849234 4.241991 15 H 2.536479 2.081208 3.351059 3.918173 5.307735 16 H 3.336610 2.107619 2.719533 2.734828 4.043189 17 H 3.086943 2.139526 2.881489 2.961666 4.295214 18 C 1.534460 2.512205 3.419432 4.738713 5.805856 19 H 2.176868 3.448386 4.343732 5.706780 6.738940 20 H 2.183281 2.801172 3.297145 4.611962 5.490634 21 H 2.181213 2.792102 3.869495 5.026233 6.189201 22 H 1.097603 2.080462 3.286605 4.394022 5.630693 23 H 1.095531 2.093168 2.598329 3.919649 4.862541 6 7 8 9 10 6 C 0.000000 7 C 1.396008 0.000000 8 C 2.428887 1.392017 0.000000 9 H 3.398684 2.136752 1.084307 0.000000 10 H 2.156524 1.087502 2.139671 2.437380 0.000000 11 H 1.085984 2.163403 3.413836 4.292318 2.496025 12 H 2.155504 3.388267 3.867320 4.951085 4.296126 13 H 3.398319 3.863255 3.407606 4.322106 4.950732 14 C 5.112909 4.900846 3.767875 4.139315 5.861574 15 H 6.110205 5.761907 4.519661 4.676244 6.653103 16 H 5.041417 5.024838 4.055066 4.566006 6.027481 17 H 5.286954 5.235753 4.222197 4.697860 6.232946 18 C 5.892599 4.896630 3.556707 2.956816 5.348982 19 H 6.721419 5.615442 4.311448 3.529600 5.927945 20 H 5.392176 4.320347 3.112771 2.433819 4.658055 21 H 6.453108 5.602191 4.275504 3.845726 6.148256 22 H 6.008412 5.254580 3.900067 3.639177 5.910043 23 H 4.866833 3.878970 2.593450 2.118722 4.361347 11 12 13 14 15 11 H 0.000000 12 H 2.495766 0.000000 13 H 4.292785 2.438768 0.000000 14 C 6.171222 4.853632 2.503090 0.000000 15 H 7.181501 5.937373 3.579303 1.092921 0.000000 16 H 6.046997 4.516017 2.211499 1.095965 1.764358 17 H 6.303094 4.770197 2.406844 1.103435 1.777043 18 C 6.912453 6.787446 5.134596 3.403195 3.172076 19 H 7.712922 7.747618 6.125160 4.309173 3.949079 20 H 6.347393 6.504617 5.174359 3.891931 3.880892 21 H 7.489402 7.088005 5.236463 3.247937 2.771006 22 H 7.073419 6.498879 4.526837 2.530036 2.271287 23 H 5.867038 5.865207 4.455700 3.309162 3.531041 16 17 18 19 20 16 H 0.000000 17 H 1.778926 0.000000 18 C 3.987267 4.268588 0.000000 19 H 4.993185 5.071554 1.096970 0.000000 20 H 4.277421 4.814209 1.094905 1.777220 0.000000 21 H 3.674467 4.217900 1.095863 1.774227 1.769038 22 H 3.546031 2.902666 2.161504 2.493000 3.079915 23 H 4.166052 3.702870 2.170605 2.500363 2.542089 21 22 23 21 H 0.000000 22 H 2.519809 0.000000 23 H 3.084358 1.748977 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.159476 -0.458419 0.583567 2 7 0 1.174847 0.501219 0.093642 3 6 0 -0.181151 0.188877 0.049079 4 6 0 -1.162541 1.200072 -0.061784 5 6 0 -2.517864 0.880824 -0.116412 6 6 0 -2.950772 -0.443695 -0.057514 7 6 0 -1.990576 -1.451161 0.051442 8 6 0 -0.632288 -1.150413 0.099552 9 1 0 0.080797 -1.965378 0.154906 10 1 0 -2.297780 -2.493637 0.090584 11 1 0 -4.008534 -0.686060 -0.099492 12 1 0 -3.242882 1.687352 -0.197190 13 1 0 -0.870836 2.243574 -0.089451 14 6 0 1.605097 1.877056 -0.059892 15 1 0 2.690670 1.899947 -0.184332 16 1 0 1.162594 2.329632 -0.954601 17 1 0 1.347378 2.511519 0.805328 18 6 0 2.867844 -1.248846 -0.524588 19 1 0 3.601510 -1.941600 -0.094273 20 1 0 2.151841 -1.828687 -1.116145 21 1 0 3.397499 -0.575963 -1.208408 22 1 0 2.906288 0.090530 1.171494 23 1 0 1.674172 -1.145528 1.285385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5799223 0.9131602 0.7034697 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.8499010570 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001688 0.000420 0.000051 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530103090 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000528327 0.000084791 -0.000494934 2 7 0.000959676 -0.000024096 0.000247439 3 6 -0.000345297 0.000084851 -0.000065758 4 6 -0.000196129 -0.000020474 -0.000056732 5 6 0.000145780 -0.000124324 -0.000153062 6 6 -0.000029718 -0.000005451 0.000105165 7 6 -0.000114472 0.000043429 -0.000007528 8 6 0.000148653 -0.000029727 -0.000110914 9 1 -0.000021232 -0.000019924 0.000027559 10 1 0.000003384 -0.000007201 -0.000010264 11 1 -0.000010089 0.000037828 -0.000010313 12 1 -0.000022459 -0.000003924 0.000022763 13 1 0.000024454 0.000012663 -0.000027671 14 6 -0.000319515 0.000143819 0.000062908 15 1 -0.000008937 -0.000026917 -0.000136586 16 1 -0.000046261 -0.000043823 0.000068471 17 1 0.000036130 -0.000144396 0.000013115 18 6 0.000025710 0.000012455 0.000091340 19 1 0.000044118 -0.000037772 0.000021079 20 1 -0.000051743 0.000022615 0.000020198 21 1 -0.000017805 0.000062179 0.000144847 22 1 0.000123107 -0.000032707 0.000119070 23 1 0.000200971 0.000016106 0.000129808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959676 RMS 0.000175377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521304 RMS 0.000110257 Search for a local minimum. Step number 17 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -4.49D-05 DEPred=-5.59D-06 R= 8.03D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 3.7457D+00 3.3791D-01 Trust test= 8.03D+00 RLast= 1.13D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00277 0.00354 0.01124 0.01735 Eigenvalues --- 0.02620 0.02749 0.02830 0.02850 0.02863 Eigenvalues --- 0.02872 0.02873 0.02881 0.03122 0.04373 Eigenvalues --- 0.05467 0.05519 0.05654 0.07234 0.07672 Eigenvalues --- 0.10186 0.13471 0.15473 0.15600 0.15976 Eigenvalues --- 0.15993 0.16000 0.16007 0.16033 0.16104 Eigenvalues --- 0.16188 0.16316 0.16422 0.21694 0.21983 Eigenvalues --- 0.23180 0.23500 0.25262 0.28542 0.30565 Eigenvalues --- 0.31784 0.32024 0.32084 0.32107 0.32228 Eigenvalues --- 0.32253 0.32674 0.32963 0.33052 0.33230 Eigenvalues --- 0.33259 0.33364 0.33881 0.37259 0.39033 Eigenvalues --- 0.42302 0.48863 0.50719 0.53406 0.56540 Eigenvalues --- 0.57158 0.59118 0.64018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.05157401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94148 -0.00111 -0.94363 -0.08871 0.09198 Iteration 1 RMS(Cart)= 0.03593910 RMS(Int)= 0.00063430 Iteration 2 RMS(Cart)= 0.00096621 RMS(Int)= 0.00027860 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00027860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75824 0.00000 -0.00351 -0.00056 -0.00407 2.75417 R2 2.89971 -0.00010 0.00133 -0.00037 0.00096 2.90067 R3 2.07417 -0.00013 0.00010 -0.00089 -0.00079 2.07337 R4 2.07025 0.00010 -0.00024 0.00053 0.00029 2.07054 R5 2.63091 -0.00048 -0.00211 -0.00197 -0.00408 2.62684 R6 2.73953 0.00019 -0.00080 0.00082 0.00002 2.73955 R7 2.67109 -0.00017 0.00046 0.00033 0.00079 2.67188 R8 2.67232 0.00008 -0.00036 0.00076 0.00040 2.67272 R9 2.63331 0.00005 -0.00045 0.00016 -0.00029 2.63302 R10 2.04820 -0.00002 -0.00019 0.00000 -0.00019 2.04801 R11 2.63563 -0.00012 0.00035 0.00000 0.00035 2.63598 R12 2.05508 0.00002 -0.00003 0.00003 0.00001 2.05509 R13 2.63807 0.00001 -0.00048 0.00028 -0.00020 2.63787 R14 2.05221 -0.00002 -0.00005 -0.00009 -0.00014 2.05207 R15 2.63053 -0.00008 0.00042 0.00001 0.00043 2.63096 R16 2.05508 0.00001 -0.00003 0.00002 -0.00001 2.05507 R17 2.04904 -0.00001 -0.00026 -0.00016 -0.00043 2.04862 R18 2.06532 0.00007 -0.00025 -0.00031 -0.00056 2.06476 R19 2.07107 0.00009 0.00121 0.00062 0.00183 2.07290 R20 2.08519 -0.00013 -0.00063 -0.00057 -0.00120 2.08399 R21 2.07297 -0.00003 -0.00005 -0.00004 -0.00009 2.07288 R22 2.06907 -0.00004 0.00010 -0.00019 -0.00009 2.06898 R23 2.07088 0.00008 0.00027 -0.00003 0.00024 2.07112 A1 1.99071 -0.00052 0.00367 -0.00220 0.00147 1.99218 A2 1.88595 0.00012 -0.00103 0.00042 -0.00061 1.88534 A3 1.90557 0.00000 0.00194 -0.00319 -0.00125 1.90432 A4 1.90748 0.00016 -0.00236 0.00295 0.00059 1.90807 A5 1.92204 0.00031 -0.00134 0.00116 -0.00019 1.92184 A6 1.84621 -0.00005 -0.00122 0.00111 -0.00011 1.84609 A7 2.11798 0.00005 0.00773 0.00018 0.00627 2.12424 A8 2.04802 -0.00037 0.00616 0.00250 0.00700 2.05501 A9 2.09277 0.00034 0.00141 0.00120 0.00089 2.09366 A10 2.11561 -0.00005 -0.00267 -0.00132 -0.00399 2.11162 A11 2.12005 0.00000 0.00260 0.00133 0.00392 2.12398 A12 2.04748 0.00005 0.00010 0.00001 0.00010 2.04758 A13 2.11119 -0.00005 -0.00012 -0.00010 -0.00023 2.11096 A14 2.09890 0.00002 0.00026 -0.00044 -0.00018 2.09872 A15 2.07297 0.00003 -0.00010 0.00053 0.00042 2.07339 A16 2.11508 0.00006 0.00024 0.00024 0.00048 2.11556 A17 2.07308 -0.00005 -0.00008 -0.00033 -0.00041 2.07267 A18 2.09498 0.00000 -0.00016 0.00010 -0.00006 2.09492 A19 2.06594 -0.00002 -0.00033 -0.00018 -0.00051 2.06543 A20 2.10905 -0.00001 0.00008 -0.00004 0.00004 2.10909 A21 2.10819 0.00003 0.00025 0.00022 0.00047 2.10866 A22 2.11522 0.00001 0.00038 0.00031 0.00069 2.11591 A23 2.09475 0.00000 0.00000 -0.00005 -0.00005 2.09470 A24 2.07317 -0.00001 -0.00038 -0.00025 -0.00063 2.07253 A25 2.11142 -0.00004 -0.00028 -0.00026 -0.00054 2.11088 A26 2.09884 0.00001 0.00117 0.00033 0.00150 2.10034 A27 2.07269 0.00003 -0.00085 -0.00009 -0.00094 2.07175 A28 1.90364 -0.00016 0.00071 -0.00070 0.00000 1.90364 A29 1.93750 0.00006 0.00423 0.00014 0.00436 1.94186 A30 1.97505 -0.00004 -0.00282 -0.00024 -0.00306 1.97199 A31 1.87490 0.00005 -0.00035 0.00088 0.00052 1.87542 A32 1.88518 0.00009 -0.00106 0.00075 -0.00031 1.88487 A33 1.88429 0.00001 -0.00073 -0.00075 -0.00148 1.88281 A34 1.92918 0.00007 -0.00096 0.00086 -0.00010 1.92909 A35 1.94023 0.00003 0.00163 -0.00079 0.00084 1.94108 A36 1.93635 -0.00017 0.00011 -0.00093 -0.00082 1.93553 A37 1.89111 -0.00003 -0.00037 0.00007 -0.00029 1.89082 A38 1.88525 0.00008 -0.00035 0.00075 0.00040 1.88564 A39 1.87979 0.00002 -0.00011 0.00008 -0.00003 1.87976 D1 1.69789 0.00003 -0.03670 -0.01239 -0.04927 1.64861 D2 -1.67966 0.00017 0.02669 0.00619 0.03306 -1.64660 D3 -2.46050 -0.00001 -0.03805 -0.00977 -0.04800 -2.50850 D4 0.44513 0.00012 0.02534 0.00881 0.03433 0.47947 D5 -0.46038 0.00000 -0.03904 -0.00989 -0.04910 -0.50949 D6 2.44525 0.00013 0.02436 0.00870 0.03323 2.47848 D7 3.12939 0.00003 -0.00267 0.00808 0.00541 3.13480 D8 -1.05293 0.00006 -0.00269 0.00822 0.00553 -1.04740 D9 1.03845 -0.00001 -0.00168 0.00718 0.00551 1.04395 D10 1.01652 0.00010 -0.00210 0.00687 0.00477 1.02129 D11 3.11738 0.00013 -0.00212 0.00702 0.00489 3.12227 D12 -1.07443 0.00006 -0.00111 0.00597 0.00487 -1.06956 D13 -1.00444 -0.00011 0.00151 0.00317 0.00468 -0.99976 D14 1.09642 -0.00008 0.00148 0.00332 0.00480 1.10122 D15 -3.09539 -0.00015 0.00250 0.00228 0.00478 -3.09061 D16 2.83097 0.00004 0.05590 0.01297 0.06883 2.89980 D17 -0.32152 0.00005 0.05957 0.01458 0.07411 -0.24741 D18 -0.06871 0.00000 -0.00991 -0.00625 -0.01612 -0.08484 D19 3.06197 0.00001 -0.00624 -0.00464 -0.01084 3.05113 D20 0.41538 -0.00010 -0.08088 -0.02122 -0.10202 0.31336 D21 2.47793 -0.00010 -0.07835 -0.02049 -0.09876 2.37917 D22 -1.68336 -0.00007 -0.07819 -0.02153 -0.09965 -1.78302 D23 -2.95860 -0.00001 -0.01731 -0.00306 -0.02045 -2.97905 D24 -0.89606 -0.00001 -0.01479 -0.00233 -0.01719 -0.91324 D25 1.22583 0.00002 -0.01462 -0.00337 -0.01808 1.20776 D26 3.13280 0.00001 0.00637 0.00156 0.00791 3.14072 D27 -0.02639 -0.00001 0.00828 0.00081 0.00908 -0.01731 D28 0.00168 0.00000 0.00282 0.00001 0.00283 0.00451 D29 3.12567 -0.00002 0.00474 -0.00075 0.00399 3.12967 D30 -3.13923 -0.00001 -0.00571 -0.00115 -0.00688 3.13708 D31 -0.02113 -0.00002 -0.00373 -0.00179 -0.00553 -0.02666 D32 -0.00813 0.00000 -0.00221 0.00040 -0.00181 -0.00994 D33 3.10996 -0.00001 -0.00022 -0.00024 -0.00046 3.10950 D34 0.00516 0.00000 -0.00146 -0.00048 -0.00195 0.00321 D35 3.13685 0.00000 -0.00110 0.00035 -0.00074 3.13611 D36 -3.11909 0.00002 -0.00335 0.00027 -0.00309 -3.12218 D37 0.01259 0.00002 -0.00299 0.00111 -0.00188 0.01071 D38 -0.00550 0.00000 -0.00061 0.00055 -0.00006 -0.00557 D39 3.14044 -0.00002 -0.00007 -0.00016 -0.00023 3.14021 D40 -3.13707 0.00000 -0.00098 -0.00030 -0.00128 -3.13835 D41 0.00887 -0.00002 -0.00044 -0.00101 -0.00145 0.00742 D42 -0.00101 0.00000 0.00123 -0.00015 0.00109 0.00008 D43 -3.13219 0.00000 0.00128 -0.00063 0.00065 -3.13154 D44 3.13624 0.00002 0.00069 0.00056 0.00126 3.13749 D45 0.00506 0.00001 0.00074 0.00008 0.00082 0.00588 D46 0.00796 0.00000 0.00021 -0.00033 -0.00013 0.00783 D47 -3.11048 0.00001 -0.00177 0.00029 -0.00148 -3.11196 D48 3.13927 0.00000 0.00017 0.00015 0.00031 3.13958 D49 0.02083 0.00002 -0.00182 0.00077 -0.00105 0.01978 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.109523 0.001800 NO RMS Displacement 0.035987 0.001200 NO Predicted change in Energy=-2.515231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258475 0.410761 -0.135046 2 7 0 0.049314 0.603678 1.276406 3 6 0 1.292343 0.274991 1.804725 4 6 0 1.680491 0.725978 3.087326 5 6 0 2.926229 0.395184 3.616556 6 6 0 3.831746 -0.386802 2.899419 7 6 0 3.458142 -0.840210 1.633172 8 6 0 2.215073 -0.524914 1.091221 9 1 0 1.956383 -0.921834 0.116147 10 1 0 4.139265 -1.459517 1.054225 11 1 0 4.801586 -0.639942 3.317188 12 1 0 3.190065 0.765599 4.604409 13 1 0 1.014629 1.350967 3.670895 14 6 0 -0.911047 1.330454 2.083345 15 1 0 -1.872367 1.348518 1.564341 16 1 0 -1.069096 0.839899 3.051662 17 1 0 -0.608994 2.373179 2.277396 18 6 0 -0.949787 -0.922967 -0.450297 19 1 0 -1.159618 -1.003122 -1.523975 20 1 0 -0.324296 -1.772433 -0.157238 21 1 0 -1.900417 -1.007521 0.088541 22 1 0 -0.901915 1.238556 -0.458388 23 1 0 0.663663 0.504535 -0.719334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457445 0.000000 3 C 2.487203 1.390063 0.000000 4 C 3.773941 2.440312 1.413900 0.000000 5 C 4.921087 3.714352 2.442696 1.393332 0.000000 6 C 5.154997 4.233439 2.843395 2.429298 1.394901 7 C 4.301717 3.719167 2.442088 2.779848 2.396444 8 C 2.915074 2.449188 1.414344 2.415564 2.780224 9 H 2.597018 2.703755 2.173622 3.408710 3.863677 10 H 4.924675 4.586266 3.417124 3.867229 3.387760 11 H 6.214990 5.319348 3.929304 3.414646 2.162885 12 H 5.872033 4.578880 3.417643 2.140544 1.087507 13 H 4.121888 2.687722 2.171966 1.083759 2.137917 14 C 2.488562 1.449706 2.458974 2.844193 4.236761 15 H 2.524272 2.080998 3.350467 3.915333 5.305370 16 H 3.316078 2.111440 2.729535 2.752176 4.059494 17 H 3.129509 2.136934 2.870696 2.934450 4.266569 18 C 1.534968 2.512041 3.398142 4.706608 5.770642 19 H 2.177211 3.447528 4.327346 5.685077 6.713751 20 H 2.184299 2.800147 3.264164 4.559432 5.431942 21 H 2.181167 2.794359 3.844976 4.982031 6.140927 22 H 1.097182 2.077839 3.296195 4.416293 5.654302 23 H 1.095685 2.090510 2.611284 3.946345 4.891943 6 7 8 9 10 6 C 0.000000 7 C 1.395902 0.000000 8 C 2.429463 1.392244 0.000000 9 H 3.398507 2.136190 1.084082 0.000000 10 H 2.156393 1.087497 2.139478 2.435994 0.000000 11 H 1.085910 2.163529 3.414412 4.292005 2.496272 12 H 2.155637 3.388029 3.867626 4.951151 4.296037 13 H 3.398700 3.863201 3.408036 4.323049 4.950670 14 C 5.109699 4.899413 3.768199 4.143044 5.860774 15 H 6.109883 5.762777 4.521145 4.680928 6.654698 16 H 5.054327 5.032968 4.061011 4.568859 6.033580 17 H 5.265413 5.223265 4.216789 4.702049 6.223478 18 C 5.862689 4.876221 3.542747 2.960858 5.333847 19 H 6.697759 5.596233 4.296099 3.522225 5.910463 20 H 5.341892 4.287359 3.092466 2.449439 4.635616 21 H 6.414361 5.579251 4.263278 3.857851 6.133075 22 H 6.026956 5.263648 3.902144 3.628669 5.914481 23 H 4.891483 3.892524 2.597065 2.098495 4.368389 11 12 13 14 15 11 H 0.000000 12 H 2.495893 0.000000 13 H 4.293002 2.438571 0.000000 14 C 6.167576 4.847055 2.495788 0.000000 15 H 7.181092 5.933804 3.573838 1.092625 0.000000 16 H 6.060143 4.533982 2.233058 1.096933 1.765237 17 H 6.279684 4.736260 2.371267 1.102800 1.776088 18 C 6.881303 6.748310 5.100384 3.390981 3.173258 19 H 7.687958 7.720441 6.103748 4.303501 3.946634 20 H 6.295144 6.439381 5.118881 3.872002 3.885961 21 H 7.448230 7.032072 5.185867 3.228657 2.780233 22 H 7.093211 6.526860 4.553762 2.543410 2.246175 23 H 5.892855 5.898568 4.484834 3.319166 3.515527 16 17 18 19 20 16 H 0.000000 17 H 1.778238 0.000000 18 C 3.922454 4.291973 0.000000 19 H 4.933698 5.114002 1.096922 0.000000 20 H 4.204289 4.816077 1.094859 1.776956 0.000000 21 H 3.589449 4.229421 1.095990 1.774545 1.769084 22 H 3.536570 2.976187 2.162068 2.495397 3.080648 23 H 4.163572 3.753915 2.171028 2.498965 2.544916 21 22 23 21 H 0.000000 22 H 2.518134 0.000000 23 H 3.084393 1.748689 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.166451 -0.473268 0.575534 2 7 0 1.175536 0.501144 0.136493 3 6 0 -0.177060 0.187868 0.068548 4 6 0 -1.152700 1.201239 -0.073998 5 6 0 -2.508204 0.886259 -0.143065 6 6 0 -2.947790 -0.435565 -0.070303 7 6 0 -1.993233 -1.444709 0.067501 8 6 0 -0.634259 -1.149050 0.131690 9 1 0 0.073261 -1.966600 0.210820 10 1 0 -2.305026 -2.485352 0.117458 11 1 0 -4.005837 -0.674120 -0.123483 12 1 0 -3.228427 1.694366 -0.247529 13 1 0 -0.855940 2.242721 -0.116218 14 6 0 1.611114 1.871976 -0.044448 15 1 0 2.700737 1.892969 -0.122614 16 1 0 1.206549 2.298959 -0.970339 17 1 0 1.316594 2.531044 0.789251 18 6 0 2.837206 -1.245804 -0.568757 19 1 0 3.574434 -1.955404 -0.173535 20 1 0 2.100449 -1.805072 -1.154525 21 1 0 3.355751 -0.562243 -1.250702 22 1 0 2.933024 0.058661 1.152791 23 1 0 1.696528 -1.171611 1.276971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5722017 0.9162454 0.7067720 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.1380747866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001085 -0.000645 0.001695 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530138615 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000298417 -0.000323344 -0.000855746 2 7 0.000270676 0.000283115 0.000401973 3 6 0.000052060 0.000121878 0.000112440 4 6 0.000145532 -0.000179090 -0.000035593 5 6 0.000127577 -0.000071454 -0.000135761 6 6 -0.000147230 0.000078678 0.000081043 7 6 -0.000187560 0.000041584 -0.000035103 8 6 0.000276630 -0.000106780 0.000100133 9 1 -0.000030549 -0.000013915 -0.000016571 10 1 0.000022842 -0.000006011 -0.000018765 11 1 0.000012625 -0.000009424 0.000000417 12 1 -0.000008260 -0.000020795 0.000039790 13 1 0.000046294 0.000023296 -0.000001556 14 6 -0.000424083 0.000049971 0.000201318 15 1 -0.000007319 0.000033744 -0.000137416 16 1 0.000004410 0.000009387 0.000025663 17 1 0.000059289 -0.000138919 -0.000059857 18 6 -0.000052080 0.000084762 0.000078627 19 1 -0.000026901 -0.000072891 -0.000005119 20 1 0.000060125 0.000087231 0.000043792 21 1 -0.000011500 0.000043517 0.000030095 22 1 0.000065979 0.000012667 0.000100245 23 1 0.000049859 0.000072792 0.000085951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855746 RMS 0.000165125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572577 RMS 0.000113534 Search for a local minimum. Step number 18 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -3.55D-05 DEPred=-2.52D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 3.7457D+00 6.9046D-01 Trust test= 1.41D+00 RLast= 2.30D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00020 0.00284 0.00401 0.01112 0.01732 Eigenvalues --- 0.02622 0.02758 0.02831 0.02851 0.02866 Eigenvalues --- 0.02872 0.02873 0.02884 0.03192 0.04361 Eigenvalues --- 0.05464 0.05530 0.05633 0.07245 0.07696 Eigenvalues --- 0.10236 0.13491 0.15446 0.15590 0.15975 Eigenvalues --- 0.15996 0.16000 0.16008 0.16035 0.16108 Eigenvalues --- 0.16187 0.16431 0.16903 0.21696 0.21997 Eigenvalues --- 0.23212 0.23658 0.25292 0.28505 0.30517 Eigenvalues --- 0.31761 0.32042 0.32083 0.32110 0.32226 Eigenvalues --- 0.32257 0.32862 0.32900 0.33142 0.33229 Eigenvalues --- 0.33257 0.33445 0.33876 0.37776 0.39240 Eigenvalues --- 0.42820 0.49403 0.50786 0.54102 0.56592 Eigenvalues --- 0.57172 0.61716 0.64070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.83938751D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11948 0.69106 -0.41109 -0.14651 -0.25293 Iteration 1 RMS(Cart)= 0.03847534 RMS(Int)= 0.00079471 Iteration 2 RMS(Cart)= 0.00102054 RMS(Int)= 0.00056415 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00056415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75417 0.00057 -0.00367 0.00114 -0.00253 2.75164 R2 2.90067 -0.00014 0.00124 -0.00037 0.00087 2.90154 R3 2.07337 -0.00006 -0.00022 -0.00066 -0.00089 2.07249 R4 2.07054 0.00000 -0.00009 0.00041 0.00032 2.07087 R5 2.62684 0.00034 -0.00248 -0.00053 -0.00300 2.62383 R6 2.73955 0.00024 -0.00072 0.00085 0.00013 2.73968 R7 2.67188 0.00000 0.00066 0.00029 0.00096 2.67284 R8 2.67272 0.00011 -0.00012 0.00059 0.00047 2.67320 R9 2.63302 -0.00001 -0.00044 -0.00013 -0.00057 2.63245 R10 2.04801 -0.00001 -0.00018 0.00009 -0.00009 2.04792 R11 2.63598 -0.00021 0.00041 -0.00033 0.00008 2.63606 R12 2.05509 0.00003 -0.00003 0.00011 0.00008 2.05517 R13 2.63787 -0.00004 -0.00040 -0.00005 -0.00045 2.63742 R14 2.05207 0.00001 -0.00005 0.00002 -0.00003 2.05204 R15 2.63096 -0.00018 0.00045 -0.00030 0.00015 2.63112 R16 2.05507 0.00003 -0.00002 0.00010 0.00007 2.05514 R17 2.04862 0.00003 -0.00030 -0.00011 -0.00040 2.04822 R18 2.06476 0.00008 -0.00029 -0.00014 -0.00043 2.06433 R19 2.07290 0.00002 0.00118 0.00049 0.00167 2.07457 R20 2.08399 -0.00013 -0.00066 -0.00059 -0.00125 2.08274 R21 2.07288 0.00002 -0.00002 0.00008 0.00006 2.07294 R22 2.06898 -0.00002 0.00009 -0.00018 -0.00009 2.06889 R23 2.07112 0.00002 0.00023 -0.00010 0.00013 2.07125 A1 1.99218 -0.00032 0.00331 -0.00139 0.00191 1.99409 A2 1.88534 0.00004 -0.00123 -0.00034 -0.00157 1.88377 A3 1.90432 0.00001 0.00142 -0.00184 -0.00043 1.90389 A4 1.90807 0.00014 -0.00181 0.00205 0.00024 1.90830 A5 1.92184 0.00020 -0.00087 0.00091 0.00003 1.92188 A6 1.84609 -0.00005 -0.00115 0.00076 -0.00039 1.84570 A7 2.12424 -0.00012 0.00754 -0.00071 0.00346 2.12770 A8 2.05501 -0.00027 0.00680 0.00197 0.00539 2.06041 A9 2.09366 0.00040 0.00173 0.00096 -0.00073 2.09293 A10 2.11162 0.00033 -0.00284 -0.00030 -0.00315 2.10846 A11 2.12398 -0.00016 0.00289 0.00099 0.00387 2.12784 A12 2.04758 -0.00017 -0.00001 -0.00068 -0.00070 2.04688 A13 2.11096 0.00007 -0.00007 0.00039 0.00032 2.11128 A14 2.09872 0.00000 0.00012 -0.00038 -0.00027 2.09845 A15 2.07339 -0.00006 -0.00002 -0.00002 -0.00004 2.07335 A16 2.11556 0.00002 0.00026 0.00010 0.00036 2.11592 A17 2.07267 -0.00001 -0.00010 -0.00020 -0.00030 2.07237 A18 2.09492 0.00000 -0.00016 0.00011 -0.00005 2.09488 A19 2.06543 0.00000 -0.00035 -0.00023 -0.00059 2.06484 A20 2.10909 0.00000 0.00010 0.00009 0.00019 2.10928 A21 2.10866 0.00000 0.00025 0.00015 0.00040 2.10906 A22 2.11591 0.00002 0.00044 0.00031 0.00075 2.11666 A23 2.09470 -0.00001 -0.00002 -0.00007 -0.00009 2.09461 A24 2.07253 0.00000 -0.00042 -0.00024 -0.00066 2.07188 A25 2.11088 0.00007 -0.00027 0.00012 -0.00016 2.11073 A26 2.10034 -0.00005 0.00119 0.00030 0.00149 2.10183 A27 2.07175 -0.00002 -0.00088 -0.00042 -0.00130 2.07045 A28 1.90364 -0.00010 0.00055 -0.00026 0.00028 1.90392 A29 1.94186 0.00007 0.00400 0.00045 0.00445 1.94631 A30 1.97199 -0.00014 -0.00246 -0.00150 -0.00395 1.96804 A31 1.87542 0.00008 -0.00018 0.00111 0.00090 1.87633 A32 1.88487 0.00007 -0.00094 0.00073 -0.00022 1.88465 A33 1.88281 0.00004 -0.00100 -0.00039 -0.00137 1.88144 A34 1.92909 0.00016 -0.00065 0.00124 0.00059 1.92967 A35 1.94108 -0.00018 0.00137 -0.00145 -0.00008 1.94099 A36 1.93553 -0.00006 -0.00024 -0.00046 -0.00070 1.93483 A37 1.89082 0.00002 -0.00035 0.00008 -0.00027 1.89055 A38 1.88564 -0.00002 -0.00009 0.00030 0.00020 1.88584 A39 1.87976 0.00008 -0.00006 0.00033 0.00027 1.88003 D1 1.64861 -0.00003 -0.04648 -0.01307 -0.05987 1.58875 D2 -1.64660 0.00009 0.01946 0.00352 0.02331 -1.62329 D3 -2.50850 -0.00004 -0.04750 -0.01162 -0.05944 -2.56795 D4 0.47947 0.00008 0.01844 0.00497 0.02373 0.50320 D5 -0.50949 -0.00007 -0.04877 -0.01186 -0.06095 -0.57044 D6 2.47848 0.00005 0.01717 0.00473 0.02222 2.50070 D7 3.13480 0.00001 -0.00242 0.00938 0.00696 -3.14142 D8 -1.04740 0.00002 -0.00239 0.00936 0.00697 -1.04044 D9 1.04395 -0.00003 -0.00172 0.00850 0.00678 1.05073 D10 1.02129 0.00008 -0.00176 0.00927 0.00751 1.02879 D11 3.12227 0.00009 -0.00173 0.00924 0.00751 3.12978 D12 -1.06956 0.00004 -0.00106 0.00839 0.00733 -1.06223 D13 -0.99976 -0.00005 0.00117 0.00666 0.00783 -0.99194 D14 1.10122 -0.00004 0.00120 0.00663 0.00783 1.10905 D15 -3.09061 -0.00009 0.00187 0.00577 0.00764 -3.08297 D16 2.89980 0.00006 0.05930 0.01411 0.07326 2.97306 D17 -0.24741 0.00002 0.06288 0.01491 0.07764 -0.16977 D18 -0.08484 0.00000 -0.00919 -0.00293 -0.01197 -0.09680 D19 3.05113 -0.00004 -0.00562 -0.00212 -0.00758 3.04355 D20 0.31336 -0.00011 -0.08185 -0.01851 -0.10022 0.21314 D21 2.37917 -0.00004 -0.07935 -0.01704 -0.09623 2.28293 D22 -1.78302 -0.00004 -0.07945 -0.01829 -0.09759 -1.88061 D23 -2.97905 -0.00004 -0.01586 -0.00238 -0.01839 -2.99745 D24 -0.91324 0.00003 -0.01336 -0.00091 -0.01441 -0.92765 D25 1.20776 0.00003 -0.01345 -0.00215 -0.01576 1.19199 D26 3.14072 -0.00003 0.00624 0.00054 0.00675 -3.13572 D27 -0.01731 -0.00004 0.00812 -0.00007 0.00803 -0.00928 D28 0.00451 0.00000 0.00278 -0.00024 0.00255 0.00705 D29 3.12967 0.00000 0.00466 -0.00085 0.00383 3.13349 D30 3.13708 0.00003 -0.00554 -0.00028 -0.00585 3.13123 D31 -0.02666 0.00002 -0.00366 -0.00033 -0.00401 -0.03067 D32 -0.00994 -0.00001 -0.00212 0.00050 -0.00163 -0.01156 D33 3.10950 -0.00001 -0.00024 0.00045 0.00022 3.10972 D34 0.00321 0.00000 -0.00152 -0.00031 -0.00183 0.00138 D35 3.13611 0.00002 -0.00093 0.00073 -0.00020 3.13590 D36 -3.12218 0.00000 -0.00338 0.00030 -0.00309 -3.12527 D37 0.01071 0.00002 -0.00279 0.00133 -0.00146 0.00925 D38 -0.00557 0.00000 -0.00049 0.00058 0.00010 -0.00547 D39 3.14021 0.00000 0.00009 0.00006 0.00015 3.14036 D40 -3.13835 -0.00002 -0.00109 -0.00046 -0.00155 -3.13990 D41 0.00742 -0.00002 -0.00051 -0.00099 -0.00150 0.00592 D42 0.00008 -0.00001 0.00115 -0.00032 0.00083 0.00090 D43 -3.13154 -0.00001 0.00114 -0.00099 0.00015 -3.13139 D44 3.13749 -0.00001 0.00057 0.00020 0.00077 3.13827 D45 0.00588 -0.00001 0.00056 -0.00046 0.00010 0.00597 D46 0.00783 0.00001 0.00019 -0.00022 -0.00003 0.00780 D47 -3.11196 0.00001 -0.00170 -0.00018 -0.00188 -3.11384 D48 3.13958 0.00001 0.00020 0.00044 0.00064 3.14022 D49 0.01978 0.00001 -0.00168 0.00048 -0.00121 0.01857 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.121163 0.001800 NO RMS Displacement 0.038507 0.001200 NO Predicted change in Energy=-2.663358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264915 0.410932 -0.144233 2 7 0 0.064622 0.648820 1.254000 3 6 0 1.296487 0.295145 1.788116 4 6 0 1.670639 0.714680 3.086016 5 6 0 2.908497 0.367622 3.622486 6 6 0 3.819952 -0.402140 2.899590 7 6 0 3.459611 -0.826099 1.619636 8 6 0 2.224788 -0.493620 1.068962 9 1 0 1.978785 -0.867527 0.081820 10 1 0 4.145159 -1.435484 1.035337 11 1 0 4.783698 -0.668147 3.323380 12 1 0 3.161010 0.714294 4.621895 13 1 0 0.999055 1.326998 3.676333 14 6 0 -0.902494 1.354149 2.071952 15 1 0 -1.850986 1.412634 1.533185 16 1 0 -1.091200 0.827550 3.016557 17 1 0 -0.586033 2.381231 2.316217 18 6 0 -0.937300 -0.943189 -0.412193 19 1 0 -1.158169 -1.058993 -1.480420 20 1 0 -0.294212 -1.773070 -0.101805 21 1 0 -1.880053 -1.026952 0.140571 22 1 0 -0.928717 1.218131 -0.476765 23 1 0 0.644692 0.506073 -0.747939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456105 0.000000 3 C 2.487038 1.388473 0.000000 4 C 3.777982 2.437194 1.414406 0.000000 5 C 4.925504 3.711660 2.443101 1.393033 0.000000 6 C 5.158690 4.232610 2.844197 2.429318 1.394942 7 C 4.302740 3.719547 2.442270 2.779333 2.395852 8 C 2.913533 2.450658 1.414594 2.415695 2.780231 9 H 2.592247 2.708751 2.174577 3.409330 3.863454 10 H 4.924367 4.587257 3.417117 3.866748 3.387309 11 H 6.219104 5.318498 3.930090 3.414628 2.163022 12 H 5.877497 4.575437 3.417958 2.140124 1.087549 13 H 4.127169 2.683429 2.172222 1.083713 2.137585 14 C 2.491514 1.449775 2.457146 2.838708 4.230962 15 H 2.516498 2.081084 3.349680 3.911556 5.301877 16 H 3.293465 2.115296 2.737439 2.765018 4.071395 17 H 3.168440 2.133753 2.859112 2.909046 4.239421 18 C 1.535430 2.512875 3.371148 4.667692 5.725995 19 H 2.178067 3.448027 4.306083 5.656891 6.679270 20 H 2.184611 2.798664 3.221744 4.495748 5.358194 21 H 2.181122 2.798159 3.814806 4.931161 6.082662 22 H 1.096714 2.075183 3.306527 4.438866 5.679035 23 H 1.095855 2.089166 2.626957 3.974329 4.923879 6 7 8 9 10 6 C 0.000000 7 C 1.395661 0.000000 8 C 2.429839 1.392326 0.000000 9 H 3.397986 2.135285 1.083869 0.000000 10 H 2.156154 1.087535 2.139174 2.434122 0.000000 11 H 1.085893 2.163539 3.414804 4.291271 2.496333 12 H 2.155682 3.387556 3.867675 4.950970 4.295753 13 H 3.398634 3.862663 3.408146 4.323926 4.950166 14 C 5.105980 4.897554 3.768306 4.147076 5.859644 15 H 6.109011 5.763839 4.523411 4.687509 6.656831 16 H 5.064113 5.039427 4.066251 4.572830 6.038710 17 H 5.244061 5.209551 4.209647 4.703748 6.212257 18 C 5.821692 4.845087 3.520615 2.958602 5.307457 19 H 6.663155 5.566729 4.273569 3.509662 5.881842 20 H 5.273914 4.236897 3.058275 2.453618 4.595114 21 H 6.363382 5.544365 4.242177 3.862577 6.104972 22 H 6.047719 5.275528 3.906911 3.621540 5.922191 23 H 4.920528 3.912015 2.607147 2.086883 4.382121 11 12 13 14 15 11 H 0.000000 12 H 2.496077 0.000000 13 H 4.292867 2.437938 0.000000 14 C 6.163484 4.839803 2.488105 0.000000 15 H 7.180075 5.928568 3.566953 1.092395 0.000000 16 H 6.070064 4.546563 2.248092 1.097814 1.766349 17 H 6.256764 4.704802 2.339621 1.102139 1.775225 18 C 6.838127 6.699660 5.061548 3.383777 3.188922 19 H 7.650819 7.683626 6.077719 4.302089 3.958630 20 H 6.223979 6.359157 5.055422 3.856776 3.904543 21 H 7.393551 6.966098 5.131467 3.217995 2.809235 22 H 7.115535 6.555613 4.579998 2.552479 2.219981 23 H 5.923327 5.933829 4.513721 3.326379 3.500541 16 17 18 19 20 16 H 0.000000 17 H 1.777525 0.000000 18 C 3.862063 4.315017 0.000000 19 H 4.877123 5.155282 1.096951 0.000000 20 H 4.137946 4.815621 1.094809 1.776769 0.000000 21 H 3.511803 4.245425 1.096060 1.774755 1.769274 22 H 3.518843 3.044829 2.162301 2.499052 3.080662 23 H 4.157896 3.797361 2.171586 2.497252 2.548240 21 22 23 21 H 0.000000 22 H 2.515262 0.000000 23 H 3.084470 1.748192 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.174692 -0.486957 0.564666 2 7 0 1.178164 0.502239 0.179099 3 6 0 -0.171273 0.187978 0.088991 4 6 0 -1.141032 1.202352 -0.087524 5 6 0 -2.496349 0.891513 -0.171391 6 6 0 -2.942855 -0.427064 -0.082794 7 6 0 -1.994521 -1.436965 0.086418 8 6 0 -0.635309 -1.146062 0.166984 9 1 0 0.065861 -1.965843 0.272308 10 1 0 -2.311126 -2.475493 0.149275 11 1 0 -4.000976 -0.662258 -0.147823 12 1 0 -3.211287 1.700595 -0.301827 13 1 0 -0.839242 2.241556 -0.145926 14 6 0 1.617847 1.868150 -0.027813 15 1 0 2.709435 1.890530 -0.063320 16 1 0 1.248161 2.270242 -0.980100 17 1 0 1.289517 2.548037 0.775096 18 6 0 2.795907 -1.249191 -0.614587 19 1 0 3.535395 -1.976136 -0.256802 20 1 0 2.031956 -1.787638 -1.184728 21 1 0 3.301303 -0.560670 -1.301508 22 1 0 2.966324 0.030080 1.120339 23 1 0 1.724888 -1.191197 1.273624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5589377 0.9209047 0.7110271 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.4863811864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000579 -0.000992 0.002063 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530175129 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000289673 -0.000663840 -0.001143571 2 7 -0.000190696 0.000643204 0.000272299 3 6 0.000586923 0.000009150 0.000500895 4 6 0.000215803 -0.000178531 -0.000100198 5 6 0.000197667 -0.000013368 -0.000017860 6 6 -0.000146614 0.000116070 0.000113457 7 6 -0.000135220 -0.000024891 -0.000130672 8 6 0.000175165 -0.000124930 0.000156471 9 1 -0.000066217 0.000045512 -0.000082365 10 1 0.000016093 0.000001839 -0.000009643 11 1 0.000005178 -0.000033376 -0.000000103 12 1 -0.000007081 -0.000031056 0.000024708 13 1 0.000104572 -0.000001042 0.000016117 14 6 -0.000581465 -0.000031419 0.000331098 15 1 0.000020150 0.000118960 -0.000152654 16 1 -0.000028495 0.000025569 -0.000005749 17 1 0.000062023 -0.000164570 -0.000118477 18 6 -0.000076540 0.000053010 0.000126180 19 1 -0.000025505 -0.000031347 0.000028819 20 1 0.000094910 0.000121621 0.000037436 21 1 0.000004685 0.000023620 -0.000032121 22 1 0.000056463 0.000081061 0.000092642 23 1 0.000007873 0.000058756 0.000093290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143571 RMS 0.000237123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076447 RMS 0.000201015 Search for a local minimum. Step number 19 out of a maximum of 121 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 16 17 18 19 DE= -3.65D-05 DEPred=-2.66D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 3.7457D+00 7.0032D-01 Trust test= 1.37D+00 RLast= 2.33D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.00025 0.00237 0.00332 0.01086 0.01726 Eigenvalues --- 0.02620 0.02746 0.02834 0.02853 0.02867 Eigenvalues --- 0.02870 0.02873 0.02893 0.03083 0.04361 Eigenvalues --- 0.05470 0.05513 0.05646 0.07239 0.07653 Eigenvalues --- 0.10195 0.13589 0.15444 0.15508 0.15845 Eigenvalues --- 0.15981 0.15999 0.16002 0.16018 0.16066 Eigenvalues --- 0.16082 0.16206 0.16593 0.21723 0.21959 Eigenvalues --- 0.23026 0.23549 0.25372 0.28441 0.30078 Eigenvalues --- 0.31680 0.32024 0.32060 0.32089 0.32220 Eigenvalues --- 0.32267 0.32642 0.32977 0.33054 0.33231 Eigenvalues --- 0.33255 0.33388 0.33859 0.37562 0.39110 Eigenvalues --- 0.42466 0.49827 0.51446 0.54422 0.56417 Eigenvalues --- 0.57088 0.62790 0.68702 Use linear search instead of GDIIS. RFO step: Lambda=-3.73463469D-04 EMin=-2.51071291D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09480709 RMS(Int)= 0.03876599 Iteration 2 RMS(Cart)= 0.07100084 RMS(Int)= 0.00366325 Iteration 3 RMS(Cart)= 0.00308020 RMS(Int)= 0.00311526 Iteration 4 RMS(Cart)= 0.00000445 RMS(Int)= 0.00311526 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00311526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75164 0.00089 0.00000 -0.00497 -0.00497 2.74667 R2 2.90154 -0.00018 0.00000 0.00246 0.00246 2.90400 R3 2.07249 0.00000 0.00000 -0.00333 -0.00333 2.06916 R4 2.07087 -0.00004 0.00000 0.00041 0.00041 2.07127 R5 2.62383 0.00108 0.00000 -0.00605 -0.00605 2.61778 R6 2.73968 0.00036 0.00000 0.00187 0.00187 2.74155 R7 2.67284 0.00007 0.00000 0.00367 0.00367 2.67651 R8 2.67320 0.00005 0.00000 0.00199 0.00199 2.67519 R9 2.63245 0.00008 0.00000 -0.00160 -0.00161 2.63084 R10 2.04792 -0.00005 0.00000 -0.00034 -0.00034 2.04758 R11 2.63606 -0.00017 0.00000 0.00021 0.00021 2.63626 R12 2.05517 0.00001 0.00000 0.00015 0.00015 2.05532 R13 2.63742 0.00002 0.00000 -0.00128 -0.00129 2.63613 R14 2.05204 0.00001 0.00000 -0.00017 -0.00017 2.05187 R15 2.63112 -0.00016 0.00000 0.00036 0.00036 2.63148 R16 2.05514 0.00001 0.00000 0.00016 0.00016 2.05530 R17 2.04822 0.00007 0.00000 -0.00130 -0.00130 2.04692 R18 2.06433 0.00007 0.00000 -0.00150 -0.00150 2.06283 R19 2.07457 -0.00001 0.00000 0.00711 0.00711 2.08168 R20 2.08274 -0.00017 0.00000 -0.00641 -0.00641 2.07633 R21 2.07294 -0.00002 0.00000 -0.00009 -0.00009 2.07285 R22 2.06889 -0.00003 0.00000 -0.00072 -0.00072 2.06817 R23 2.07125 -0.00003 0.00000 0.00006 0.00006 2.07131 A1 1.99409 -0.00023 0.00000 0.00748 0.00748 2.00158 A2 1.88377 -0.00002 0.00000 -0.00842 -0.00844 1.87533 A3 1.90389 0.00000 0.00000 -0.00277 -0.00278 1.90111 A4 1.90830 0.00016 0.00000 0.00424 0.00425 1.91256 A5 1.92188 0.00014 0.00000 -0.00003 -0.00003 1.92185 A6 1.84570 -0.00004 0.00000 -0.00131 -0.00133 1.84437 A7 2.12770 -0.00045 0.00000 0.00760 -0.01130 2.11640 A8 2.06041 -0.00022 0.00000 0.01777 -0.00135 2.05906 A9 2.09293 0.00068 0.00000 -0.00335 -0.02174 2.07119 A10 2.10846 0.00081 0.00000 -0.00839 -0.00843 2.10003 A11 2.12784 -0.00061 0.00000 0.01163 0.01159 2.13943 A12 2.04688 -0.00020 0.00000 -0.00323 -0.00325 2.04363 A13 2.11128 0.00008 0.00000 0.00158 0.00158 2.11286 A14 2.09845 0.00004 0.00000 -0.00062 -0.00064 2.09782 A15 2.07335 -0.00012 0.00000 -0.00085 -0.00087 2.07249 A16 2.11592 -0.00002 0.00000 0.00107 0.00106 2.11697 A17 2.07237 0.00001 0.00000 -0.00107 -0.00108 2.07128 A18 2.09488 0.00001 0.00000 0.00006 0.00005 2.09493 A19 2.06484 0.00001 0.00000 -0.00199 -0.00199 2.06285 A20 2.10928 0.00001 0.00000 0.00086 0.00087 2.11014 A21 2.10906 -0.00002 0.00000 0.00112 0.00112 2.11018 A22 2.11666 -0.00002 0.00000 0.00243 0.00244 2.11910 A23 2.09461 0.00000 0.00000 -0.00012 -0.00012 2.09449 A24 2.07188 0.00001 0.00000 -0.00230 -0.00230 2.06958 A25 2.11073 0.00014 0.00000 0.00008 0.00007 2.11080 A26 2.10183 -0.00015 0.00000 0.00486 0.00484 2.10667 A27 2.07045 0.00000 0.00000 -0.00475 -0.00478 2.06568 A28 1.90392 -0.00008 0.00000 0.00042 0.00028 1.90420 A29 1.94631 0.00013 0.00000 0.02111 0.02108 1.96740 A30 1.96804 -0.00021 0.00000 -0.02128 -0.02128 1.94676 A31 1.87633 0.00007 0.00000 0.00671 0.00656 1.88289 A32 1.88465 0.00004 0.00000 -0.00226 -0.00237 1.88227 A33 1.88144 0.00006 0.00000 -0.00413 -0.00403 1.87741 A34 1.92967 0.00009 0.00000 0.00258 0.00258 1.93225 A35 1.94099 -0.00024 0.00000 -0.00397 -0.00397 1.93702 A36 1.93483 0.00003 0.00000 -0.00152 -0.00152 1.93331 A37 1.89055 0.00007 0.00000 -0.00011 -0.00011 1.89044 A38 1.88584 -0.00003 0.00000 0.00067 0.00067 1.88651 A39 1.88003 0.00010 0.00000 0.00250 0.00250 1.88253 D1 1.58875 -0.00008 0.00000 -0.25380 -0.25411 1.33463 D2 -1.62329 0.00006 0.00000 0.10697 0.10729 -1.51600 D3 -2.56795 -0.00004 0.00000 -0.24959 -0.24993 -2.81788 D4 0.50320 0.00010 0.00000 0.11118 0.11148 0.61468 D5 -0.57044 -0.00010 0.00000 -0.25699 -0.25730 -0.82774 D6 2.50070 0.00004 0.00000 0.10378 0.10411 2.60482 D7 -3.14142 0.00002 0.00000 0.02740 0.02740 -3.11402 D8 -1.04044 0.00000 0.00000 0.02635 0.02635 -1.01408 D9 1.05073 -0.00001 0.00000 0.02587 0.02587 1.07660 D10 1.02879 0.00008 0.00000 0.03005 0.03004 1.05884 D11 3.12978 0.00006 0.00000 0.02900 0.02899 -3.12441 D12 -1.06223 0.00004 0.00000 0.02852 0.02851 -1.03372 D13 -0.99194 -0.00004 0.00000 0.02920 0.02921 -0.96273 D14 1.10905 -0.00006 0.00000 0.02816 0.02816 1.13721 D15 -3.08297 -0.00007 0.00000 0.02767 0.02768 -3.05529 D16 2.97306 0.00008 0.00000 0.31065 0.30888 -3.00125 D17 -0.16977 0.00005 0.00000 0.32682 0.32508 0.15531 D18 -0.09680 -0.00003 0.00000 -0.05752 -0.05578 -0.15258 D19 3.04355 -0.00006 0.00000 -0.04136 -0.03958 3.00397 D20 0.21314 -0.00019 0.00000 -0.43569 -0.43496 -0.22182 D21 2.28293 -0.00007 0.00000 -0.41429 -0.41344 1.86949 D22 -1.88061 -0.00004 0.00000 -0.41948 -0.41881 -2.29942 D23 -2.99745 -0.00010 0.00000 -0.08194 -0.08270 -3.08015 D24 -0.92765 0.00002 0.00000 -0.06053 -0.06118 -0.98884 D25 1.19199 0.00004 0.00000 -0.06573 -0.06656 1.12544 D26 -3.13572 -0.00004 0.00000 0.02607 0.02598 -3.10974 D27 -0.00928 -0.00003 0.00000 0.03385 0.03377 0.02449 D28 0.00705 -0.00001 0.00000 0.01062 0.01064 0.01769 D29 3.13349 0.00000 0.00000 0.01840 0.01843 -3.13127 D30 3.13123 0.00003 0.00000 -0.02300 -0.02309 3.10814 D31 -0.03067 0.00005 0.00000 -0.01229 -0.01232 -0.04299 D32 -0.01156 0.00000 0.00000 -0.00738 -0.00738 -0.01894 D33 3.10972 0.00003 0.00000 0.00333 0.00338 3.11311 D34 0.00138 0.00000 0.00000 -0.00762 -0.00765 -0.00627 D35 3.13590 0.00003 0.00000 0.00134 0.00132 3.13723 D36 -3.12527 -0.00001 0.00000 -0.01529 -0.01533 -3.14060 D37 0.00925 0.00002 0.00000 -0.00634 -0.00636 0.00289 D38 -0.00547 0.00001 0.00000 0.00094 0.00094 -0.00453 D39 3.14036 0.00001 0.00000 0.00200 0.00201 -3.14082 D40 -3.13990 -0.00002 0.00000 -0.00813 -0.00815 3.13514 D41 0.00592 -0.00001 0.00000 -0.00707 -0.00708 -0.00116 D42 0.00090 -0.00002 0.00000 0.00232 0.00234 0.00324 D43 -3.13139 -0.00002 0.00000 -0.00017 -0.00016 -3.13155 D44 3.13827 -0.00002 0.00000 0.00126 0.00127 3.13954 D45 0.00597 -0.00002 0.00000 -0.00122 -0.00123 0.00475 D46 0.00780 0.00001 0.00000 0.00106 0.00105 0.00886 D47 -3.11384 -0.00001 0.00000 -0.00957 -0.00957 -3.12341 D48 3.14022 0.00001 0.00000 0.00353 0.00352 -3.13945 D49 0.01857 -0.00001 0.00000 -0.00711 -0.00710 0.01147 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.510974 0.001800 NO RMS Displacement 0.163989 0.001200 NO Predicted change in Energy=-2.984619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290629 0.410220 -0.173508 2 7 0 0.129011 0.836132 1.151293 3 6 0 1.311631 0.381643 1.711493 4 6 0 1.620040 0.670812 3.063273 5 6 0 2.820942 0.254023 3.630983 6 6 0 3.759047 -0.468351 2.893214 7 6 0 3.461254 -0.770609 1.564331 8 6 0 2.265283 -0.364421 0.978011 9 1 0 2.077509 -0.640929 -0.052314 10 1 0 4.167416 -1.340483 0.964755 11 1 0 4.693384 -0.790878 3.342614 12 1 0 3.019772 0.500810 4.671413 13 1 0 0.921491 1.230412 3.673946 14 6 0 -0.864724 1.440598 2.018373 15 1 0 -1.751875 1.683030 1.430341 16 1 0 -1.174666 0.774701 2.839339 17 1 0 -0.494333 2.371908 2.468616 18 6 0 -0.869999 -1.011699 -0.236892 19 1 0 -1.138552 -1.275574 -1.267158 20 1 0 -0.146050 -1.746529 0.128753 21 1 0 -1.771735 -1.091912 0.381048 22 1 0 -1.038584 1.127354 -0.527351 23 1 0 0.557284 0.502778 -0.861874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453477 0.000000 3 C 2.474122 1.385270 0.000000 4 C 3.767667 2.430261 1.416349 0.000000 5 C 4.917359 3.705969 2.445148 1.392182 0.000000 6 C 5.155244 4.232390 2.847595 2.429395 1.395051 7 C 4.300123 3.722372 2.443404 2.777514 2.393934 8 C 2.908393 2.456626 1.415649 2.415857 2.780196 9 H 2.593777 2.725256 2.177898 3.411279 3.862682 10 H 4.922882 4.591422 3.417433 3.864997 3.385884 11 H 6.216601 5.318134 3.933397 3.414675 2.163565 12 H 5.868578 4.567295 3.419513 2.138752 1.087626 13 H 4.116412 2.673436 2.173439 1.083534 2.136140 14 C 2.489097 1.450764 2.439688 2.803291 4.194354 15 H 2.515476 2.081547 3.340317 3.880833 5.272147 16 H 3.160951 2.133740 2.758296 2.805588 4.106420 17 H 3.297049 2.117193 2.792113 2.778115 4.102144 18 C 1.536730 2.517847 3.239925 4.463432 5.494138 19 H 2.181043 3.451800 4.197872 5.490982 6.481438 20 H 2.182621 2.791305 3.026387 4.192138 5.007081 21 H 2.181195 2.814865 3.667233 4.669654 5.785007 22 H 1.094954 2.065414 3.330468 4.491024 5.740243 23 H 1.096071 2.085038 2.684386 4.069946 5.037041 6 7 8 9 10 6 C 0.000000 7 C 1.394981 0.000000 8 C 2.431077 1.392517 0.000000 9 H 3.396100 2.131926 1.083183 0.000000 10 H 2.155536 1.087618 2.137985 2.427245 0.000000 11 H 1.085804 2.163526 3.415975 4.288453 2.496582 12 H 2.155873 3.386055 3.867699 4.950255 4.294969 13 H 3.398096 3.860693 3.408421 4.327044 4.948257 14 C 5.078256 4.879515 3.759972 4.156589 5.845250 15 H 6.094152 5.763246 4.531470 4.718393 6.663063 16 H 5.088182 5.050285 4.073744 4.576276 6.043666 17 H 5.132114 5.132233 4.162317 4.695386 6.146165 18 C 5.614343 4.697049 3.424171 2.976464 5.189181 19 H 6.476633 5.424991 4.178167 3.495950 5.756643 20 H 4.952349 4.003242 2.906198 2.489849 4.412455 21 H 6.106501 5.374715 4.145253 3.899727 5.972940 22 H 6.104409 5.312809 3.925181 3.614211 5.951390 23 H 5.029419 3.992621 2.656025 2.067495 4.446036 11 12 13 14 15 11 H 0.000000 12 H 2.497027 0.000000 13 H 4.292152 2.435168 0.000000 14 C 6.133976 4.796992 2.444517 0.000000 15 H 7.163684 5.888191 3.519305 1.091600 0.000000 16 H 6.094122 4.585282 2.301763 1.101575 1.772993 17 H 6.138363 4.549973 2.181832 1.098748 1.770304 18 C 6.619127 6.442783 4.850891 3.331667 3.289215 19 H 7.449591 7.464169 5.910858 4.271684 4.050433 20 H 5.887469 5.975677 4.750812 3.774247 4.004334 21 H 7.117532 6.625899 4.846631 3.149145 2.966769 22 H 7.177165 6.624950 4.637177 2.570809 2.156414 23 H 6.038094 6.056493 4.608227 3.346257 3.461136 16 17 18 19 20 16 H 0.000000 17 H 1.775206 0.000000 18 C 3.570328 4.348528 0.000000 19 H 4.590016 5.260718 1.096904 0.000000 20 H 3.842126 4.749504 1.094429 1.776352 0.000000 21 H 3.143872 4.241197 1.096090 1.775172 1.770602 22 H 3.387843 3.289520 2.165257 2.516222 3.079983 23 H 4.095432 3.961276 2.172873 2.490513 2.556444 21 22 23 21 H 0.000000 22 H 2.507557 0.000000 23 H 3.084189 1.746081 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.197103 -0.552542 0.507583 2 7 0 1.198146 0.492598 0.358043 3 6 0 -0.140935 0.186714 0.178402 4 6 0 -1.071888 1.207342 -0.134151 5 6 0 -2.426852 0.923215 -0.280834 6 6 0 -2.915109 -0.375217 -0.133026 7 6 0 -2.006221 -1.391470 0.162139 8 6 0 -0.646887 -1.128726 0.311412 9 1 0 0.017074 -1.957853 0.523521 10 1 0 -2.353477 -2.416033 0.274375 11 1 0 -3.973110 -0.589768 -0.249522 12 1 0 -3.108242 1.737373 -0.517022 13 1 0 -0.737799 2.230741 -0.256965 14 6 0 1.656155 1.830348 0.033438 15 1 0 2.737690 1.881177 0.172325 16 1 0 1.435070 2.114922 -1.007526 17 1 0 1.196830 2.583930 0.687947 18 6 0 2.589175 -1.257379 -0.800478 19 1 0 3.323148 -2.049782 -0.609217 20 1 0 1.714624 -1.707278 -1.280610 21 1 0 3.032257 -0.546482 -1.507384 22 1 0 3.084372 -0.096500 0.958917 23 1 0 1.837292 -1.286342 1.237955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5074170 0.9446714 0.7358523 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.5899930381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.003127 -0.005105 0.011710 Ang= -1.51 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530253683 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.000430545 -0.001353537 -0.002660787 2 7 -0.002457731 0.001870282 0.000223046 3 6 0.004959137 -0.001111436 0.003798348 4 6 0.000628987 -0.000460521 -0.000941287 5 6 0.000689656 -0.000072728 0.000495312 6 6 -0.000469705 0.000396121 0.000214251 7 6 0.000179799 -0.000271441 -0.000536466 8 6 -0.000515914 0.000362710 0.000702180 9 1 -0.000422481 0.000398631 -0.000510798 10 1 0.000015917 -0.000006159 0.000048838 11 1 0.000007161 -0.000093495 0.000011563 12 1 0.000078046 -0.000023317 -0.000007632 13 1 0.000711792 -0.000354161 0.000118997 14 6 -0.001891239 0.000030119 0.000423545 15 1 -0.000202404 0.000450307 -0.000465167 16 1 -0.000155738 0.000086649 -0.000336733 17 1 -0.000148879 -0.000172782 -0.000621550 18 6 -0.000279577 0.000354375 0.000260919 19 1 -0.000005223 0.000138132 0.000189470 20 1 -0.000014284 -0.000250641 -0.000186101 21 1 -0.000056834 -0.000164243 -0.000162270 22 1 -0.000216669 0.000328496 -0.000179188 23 1 -0.000003272 -0.000081359 0.000121509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959137 RMS 0.001004498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006776939 RMS 0.001094325 Search for a local minimum. Step number 20 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -7.86D-05 DEPred=-2.98D-04 R= 2.63D-01 Trust test= 2.63D-01 RLast= 9.99D-01 DXMaxT set to 2.23D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00279 0.00409 0.01062 0.01731 Eigenvalues --- 0.02628 0.02750 0.02835 0.02853 0.02867 Eigenvalues --- 0.02870 0.02873 0.02893 0.03120 0.04345 Eigenvalues --- 0.05492 0.05523 0.05639 0.07260 0.07667 Eigenvalues --- 0.10287 0.13654 0.15433 0.15536 0.15971 Eigenvalues --- 0.15995 0.16001 0.16004 0.16040 0.16090 Eigenvalues --- 0.16177 0.16312 0.16666 0.21625 0.21990 Eigenvalues --- 0.22829 0.23443 0.24734 0.28311 0.29711 Eigenvalues --- 0.31671 0.32047 0.32069 0.32097 0.32222 Eigenvalues --- 0.32267 0.32823 0.32973 0.33116 0.33233 Eigenvalues --- 0.33255 0.33380 0.33813 0.37457 0.38948 Eigenvalues --- 0.42466 0.49997 0.51341 0.54890 0.56442 Eigenvalues --- 0.57089 0.61660 0.83605 RFO step: Lambda=-2.20391150D-04 EMin= 5.14983440D-04 Quartic linear search produced a step of -0.26438. Iteration 1 RMS(Cart)= 0.02323163 RMS(Int)= 0.00086068 Iteration 2 RMS(Cart)= 0.00030741 RMS(Int)= 0.00083258 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00083258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74667 0.00298 0.00131 0.00537 0.00668 2.75335 R2 2.90400 0.00007 -0.00065 0.00036 -0.00029 2.90371 R3 2.06916 0.00042 0.00088 0.00055 0.00143 2.07060 R4 2.07127 -0.00008 -0.00011 -0.00162 -0.00173 2.06954 R5 2.61778 0.00678 0.00160 0.00842 0.01002 2.62780 R6 2.74155 0.00120 -0.00049 0.00203 0.00154 2.74308 R7 2.67651 0.00007 -0.00097 -0.00118 -0.00216 2.67435 R8 2.67519 -0.00080 -0.00053 -0.00053 -0.00106 2.67413 R9 2.63084 0.00061 0.00042 0.00049 0.00091 2.63176 R10 2.04758 -0.00057 0.00009 -0.00025 -0.00016 2.04743 R11 2.63626 -0.00040 -0.00005 -0.00076 -0.00081 2.63545 R12 2.05532 0.00000 -0.00004 0.00001 -0.00003 2.05528 R13 2.63613 0.00007 0.00034 -0.00006 0.00028 2.63641 R14 2.05187 0.00004 0.00004 0.00007 0.00012 2.05199 R15 2.63148 -0.00007 -0.00010 -0.00045 -0.00055 2.63093 R16 2.05530 -0.00002 -0.00004 0.00000 -0.00004 2.05526 R17 2.04692 0.00046 0.00034 0.00043 0.00077 2.04769 R18 2.06283 0.00052 0.00040 0.00099 0.00138 2.06421 R19 2.08168 -0.00026 -0.00188 0.00190 0.00002 2.08169 R20 2.07633 -0.00045 0.00169 -0.00297 -0.00127 2.07506 R21 2.07285 -0.00021 0.00002 -0.00031 -0.00029 2.07256 R22 2.06817 0.00010 0.00019 0.00009 0.00028 2.06845 R23 2.07131 -0.00003 -0.00002 0.00008 0.00007 2.07138 A1 2.00158 0.00044 -0.00198 0.00177 -0.00021 2.00137 A2 1.87533 -0.00016 0.00223 -0.00266 -0.00042 1.87491 A3 1.90111 -0.00016 0.00074 -0.00130 -0.00056 1.90055 A4 1.91256 -0.00024 -0.00112 0.00225 0.00112 1.91368 A5 1.92185 0.00002 0.00001 -0.00009 -0.00009 1.92176 A6 1.84437 0.00006 0.00035 -0.00018 0.00018 1.84455 A7 2.11640 -0.00170 0.00299 -0.00763 0.00041 2.11681 A8 2.05906 -0.00261 0.00036 -0.01616 -0.01069 2.04836 A9 2.07119 0.00434 0.00575 -0.00183 0.00883 2.08002 A10 2.10003 0.00473 0.00223 0.00402 0.00626 2.10629 A11 2.13943 -0.00416 -0.00306 -0.00316 -0.00621 2.13322 A12 2.04363 -0.00056 0.00086 -0.00089 -0.00003 2.04360 A13 2.11286 0.00025 -0.00042 0.00046 0.00004 2.11290 A14 2.09782 0.00045 0.00017 0.00113 0.00130 2.09912 A15 2.07249 -0.00069 0.00023 -0.00157 -0.00134 2.07115 A16 2.11697 -0.00018 -0.00028 -0.00016 -0.00044 2.11654 A17 2.07128 0.00016 0.00029 0.00006 0.00035 2.07163 A18 2.09493 0.00001 -0.00001 0.00010 0.00009 2.09502 A19 2.06285 0.00004 0.00053 0.00010 0.00062 2.06347 A20 2.11014 0.00001 -0.00023 -0.00002 -0.00025 2.10989 A21 2.11018 -0.00004 -0.00030 -0.00008 -0.00037 2.10981 A22 2.11910 -0.00031 -0.00064 -0.00075 -0.00139 2.11771 A23 2.09449 0.00010 0.00003 0.00026 0.00029 2.09478 A24 2.06958 0.00021 0.00061 0.00049 0.00110 2.07068 A25 2.11080 0.00077 -0.00002 0.00115 0.00113 2.11193 A26 2.10667 -0.00093 -0.00128 -0.00087 -0.00214 2.10453 A27 2.06568 0.00017 0.00126 -0.00025 0.00102 2.06670 A28 1.90420 -0.00030 -0.00007 -0.00198 -0.00203 1.90217 A29 1.96740 0.00033 -0.00557 0.00770 0.00213 1.96953 A30 1.94676 -0.00030 0.00563 -0.00975 -0.00413 1.94263 A31 1.88289 0.00010 -0.00173 0.00374 0.00205 1.88494 A32 1.88227 -0.00015 0.00063 -0.00206 -0.00142 1.88085 A33 1.87741 0.00032 0.00107 0.00242 0.00346 1.88087 A34 1.93225 -0.00024 -0.00068 0.00102 0.00034 1.93259 A35 1.93702 0.00033 0.00105 -0.00169 -0.00064 1.93638 A36 1.93331 0.00028 0.00040 0.00102 0.00142 1.93473 A37 1.89044 -0.00011 0.00003 -0.00018 -0.00015 1.89029 A38 1.88651 -0.00012 -0.00018 -0.00102 -0.00120 1.88531 A39 1.88253 -0.00015 -0.00066 0.00084 0.00018 1.88271 D1 1.33463 0.00075 0.06718 -0.03275 0.03451 1.36915 D2 -1.51600 -0.00009 -0.02837 0.06714 0.03869 -1.47731 D3 -2.81788 0.00062 0.06608 -0.03066 0.03551 -2.78237 D4 0.61468 -0.00023 -0.02947 0.06923 0.03968 0.65436 D5 -0.82774 0.00053 0.06802 -0.03288 0.03522 -0.79251 D6 2.60482 -0.00031 -0.02752 0.06701 0.03940 2.64422 D7 -3.11402 -0.00012 -0.00724 0.00094 -0.00630 -3.12033 D8 -1.01408 -0.00020 -0.00697 0.00027 -0.00670 -1.02078 D9 1.07660 0.00001 -0.00684 0.00088 -0.00596 1.07065 D10 1.05884 -0.00004 -0.00794 0.00148 -0.00646 1.05238 D11 -3.12441 -0.00012 -0.00767 0.00081 -0.00685 -3.13126 D12 -1.03372 0.00009 -0.00754 0.00143 -0.00611 -1.03983 D13 -0.96273 0.00001 -0.00772 0.00045 -0.00728 -0.97001 D14 1.13721 -0.00007 -0.00744 -0.00022 -0.00767 1.12954 D15 -3.05529 0.00014 -0.00732 0.00039 -0.00693 -3.06222 D16 -3.00125 0.00008 -0.08166 0.08054 -0.00064 -3.00189 D17 0.15531 0.00025 -0.08594 0.08316 -0.00231 0.15300 D18 -0.15258 -0.00020 0.01475 -0.02235 -0.00807 -0.16066 D19 3.00397 -0.00004 0.01046 -0.01973 -0.00974 2.99423 D20 -0.22182 -0.00040 0.11499 -0.13475 -0.01995 -0.24177 D21 1.86949 -0.00027 0.10930 -0.12647 -0.01739 1.85210 D22 -2.29942 0.00017 0.11072 -0.12492 -0.01439 -2.31381 D23 -3.08015 -0.00023 0.02186 -0.03660 -0.01452 -3.09467 D24 -0.98884 -0.00010 0.01618 -0.02831 -0.01196 -1.00080 D25 1.12544 0.00034 0.01760 -0.02677 -0.00896 1.11648 D26 -3.10974 0.00012 -0.00687 0.00885 0.00199 -3.10774 D27 0.02449 0.00012 -0.00893 0.01254 0.00363 0.02812 D28 0.01769 -0.00007 -0.00281 0.00634 0.00353 0.02121 D29 -3.13127 -0.00007 -0.00487 0.01004 0.00516 -3.12610 D30 3.10814 -0.00003 0.00610 -0.00773 -0.00161 3.10653 D31 -0.04299 0.00009 0.00326 -0.00372 -0.00046 -0.04345 D32 -0.01894 0.00008 0.00195 -0.00523 -0.00327 -0.02222 D33 3.11311 0.00020 -0.00089 -0.00122 -0.00213 3.11098 D34 -0.00627 0.00000 0.00202 -0.00356 -0.00153 -0.00780 D35 3.13723 0.00001 -0.00035 -0.00037 -0.00072 3.13651 D36 -3.14060 0.00000 0.00405 -0.00721 -0.00315 3.13943 D37 0.00289 0.00001 0.00168 -0.00402 -0.00234 0.00055 D38 -0.00453 0.00005 -0.00025 -0.00061 -0.00086 -0.00539 D39 -3.14082 0.00004 -0.00053 0.00062 0.00009 -3.14073 D40 3.13514 0.00004 0.00215 -0.00384 -0.00168 3.13345 D41 -0.00116 0.00003 0.00187 -0.00261 -0.00074 -0.00190 D42 0.00324 -0.00003 -0.00062 0.00174 0.00112 0.00436 D43 -3.13155 -0.00005 0.00004 0.00172 0.00176 -3.12979 D44 3.13954 -0.00002 -0.00034 0.00051 0.00018 3.13971 D45 0.00475 -0.00004 0.00032 0.00049 0.00082 0.00556 D46 0.00886 -0.00003 -0.00028 0.00128 0.00100 0.00986 D47 -3.12341 -0.00014 0.00253 -0.00263 -0.00010 -3.12352 D48 -3.13945 -0.00001 -0.00093 0.00130 0.00037 -3.13907 D49 0.01147 -0.00012 0.00188 -0.00261 -0.00074 0.01074 Item Value Threshold Converged? Maximum Force 0.006777 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.091063 0.001800 NO RMS Displacement 0.023241 0.001200 NO Predicted change in Energy=-1.329161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280605 0.405330 -0.175752 2 7 0 0.133484 0.833330 1.153995 3 6 0 1.320873 0.382849 1.720443 4 6 0 1.630600 0.668851 3.071399 5 6 0 2.835221 0.256055 3.635317 6 6 0 3.773856 -0.460524 2.893397 7 6 0 3.473620 -0.762526 1.564851 8 6 0 2.274266 -0.359519 0.983964 9 1 0 2.082438 -0.634452 -0.046465 10 1 0 4.179863 -1.329550 0.962714 11 1 0 4.710848 -0.780022 3.339571 12 1 0 3.035719 0.500821 4.675886 13 1 0 0.930919 1.221501 3.686940 14 6 0 -0.878528 1.425885 2.009439 15 1 0 -1.753521 1.674931 1.404827 16 1 0 -1.203854 0.751504 2.817438 17 1 0 -0.516298 2.353299 2.472537 18 6 0 -0.896582 -1.001172 -0.233963 19 1 0 -1.164321 -1.265374 -1.264197 20 1 0 -0.194238 -1.751816 0.142001 21 1 0 -1.805132 -1.054811 0.376899 22 1 0 -1.004118 1.139986 -0.546419 23 1 0 0.578404 0.468462 -0.852126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457011 0.000000 3 C 2.482093 1.390571 0.000000 4 C 3.777054 2.438206 1.415207 0.000000 5 C 4.924926 3.713433 2.444601 1.392665 0.000000 6 C 5.158297 4.236967 2.846793 2.429140 1.394621 7 C 4.299743 3.724523 2.443443 2.777635 2.394137 8 C 2.908144 2.456572 1.415087 2.414382 2.779078 9 H 2.584924 2.719175 2.176430 3.409375 3.862021 10 H 4.919520 4.592147 3.417643 3.865088 3.386003 11 H 6.219096 5.322773 3.932656 3.414540 2.163076 12 H 5.877543 4.575723 3.418956 2.139386 1.087609 13 H 4.129687 2.683727 2.173134 1.083451 2.135677 14 C 2.484774 1.451577 2.451287 2.827823 4.219469 15 H 2.505913 2.081345 3.349774 3.904091 5.295738 16 H 3.151414 2.135933 2.777328 2.847008 4.150725 17 H 3.295993 2.114492 2.797055 2.793774 4.121065 18 C 1.536576 2.520489 3.263790 4.483419 5.520716 19 H 2.181036 3.454925 4.219111 5.509102 6.505099 20 H 2.182133 2.795445 3.056768 4.215570 5.041073 21 H 2.182113 2.815526 3.693763 4.694209 5.819668 22 H 1.095713 2.068716 3.334292 4.500258 5.745327 23 H 1.095155 2.087009 2.678936 4.067103 5.027474 6 7 8 9 10 6 C 0.000000 7 C 1.395128 0.000000 8 C 2.430001 1.392226 0.000000 9 H 3.396165 2.132634 1.083591 0.000000 10 H 2.155826 1.087595 2.138389 2.429154 0.000000 11 H 1.085866 2.163486 3.415061 4.288936 2.496674 12 H 2.155528 3.386199 3.866560 4.949565 4.294994 13 H 3.397236 3.860694 3.407387 4.325375 4.948223 14 C 5.097509 4.891625 3.765552 4.151994 5.854517 15 H 6.109657 5.769732 4.532017 4.706812 6.665389 16 H 5.123707 5.073463 4.085745 4.574115 6.062606 17 H 5.147830 5.143123 4.166831 4.693129 6.156044 18 C 5.646740 4.731950 3.456782 3.007358 5.225912 19 H 6.505302 5.455902 4.206980 3.524539 5.789952 20 H 4.998338 4.056646 2.956502 2.543084 4.470417 21 H 6.149069 5.418661 4.182517 3.933083 6.019869 22 H 6.101066 5.303504 3.916426 3.595193 5.937149 23 H 5.010277 3.967290 2.633008 2.031656 4.415540 11 12 13 14 15 11 H 0.000000 12 H 2.496468 0.000000 13 H 4.291227 2.434662 0.000000 14 C 6.154381 4.825662 2.475860 0.000000 15 H 7.180396 5.917362 3.552443 1.092333 0.000000 16 H 6.132038 4.635800 2.352484 1.101585 1.774914 17 H 6.155690 4.572007 2.202313 1.098074 1.769436 18 C 6.652994 6.467271 4.863488 3.305115 3.252923 19 H 7.479830 7.486278 5.923540 4.247499 4.014504 20 H 5.935377 6.005256 4.761636 3.748781 3.970980 21 H 7.163165 6.658462 4.860446 3.110889 2.917326 22 H 7.172740 6.633347 4.655357 2.574864 2.157576 23 H 6.017153 6.049658 4.614592 3.350801 3.462265 16 17 18 19 20 16 H 0.000000 17 H 1.776918 0.000000 18 C 3.532328 4.326920 0.000000 19 H 4.552922 5.241937 1.096753 0.000000 20 H 3.800512 4.731499 1.094578 1.776254 0.000000 21 H 3.095245 4.203332 1.096126 1.774308 1.770868 22 H 3.392101 3.290014 2.166507 2.515279 3.080965 23 H 4.089286 3.975471 2.171988 2.492605 2.552429 21 22 23 21 H 0.000000 22 H 2.512225 0.000000 23 H 3.084170 1.746075 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.190485 -0.565355 0.512115 2 7 0 1.195000 0.487983 0.362547 3 6 0 -0.150492 0.189051 0.178215 4 6 0 -1.080795 1.209081 -0.133052 5 6 0 -2.436239 0.924960 -0.279900 6 6 0 -2.923479 -0.373713 -0.134944 7 6 0 -2.014232 -1.390952 0.156396 8 6 0 -0.655493 -1.126697 0.305693 9 1 0 0.010942 -1.955111 0.514894 10 1 0 -2.360906 -2.416113 0.264683 11 1 0 -3.981503 -0.588399 -0.251560 12 1 0 -3.118046 1.739177 -0.514599 13 1 0 -0.747913 2.232682 -0.256724 14 6 0 1.675322 1.818558 0.037069 15 1 0 2.755102 1.855821 0.197932 16 1 0 1.477095 2.100780 -1.009136 17 1 0 1.214075 2.578095 0.682144 18 6 0 2.616883 -1.236236 -0.802864 19 1 0 3.349021 -2.030647 -0.613779 20 1 0 1.755526 -1.677203 -1.314442 21 1 0 3.074736 -0.507764 -1.481976 22 1 0 3.065733 -0.122678 1.000543 23 1 0 1.809370 -1.316700 1.211827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5229467 0.9361737 0.7322218 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9782311015 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002548 0.001181 0.000211 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530419436 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 0.000023169 -0.000861390 -0.000960620 2 7 -0.000970381 0.000627990 -0.000637975 3 6 0.001421164 -0.000634442 0.001510336 4 6 0.000012608 -0.000072196 -0.000616980 5 6 0.000350819 0.000009743 0.000355486 6 6 -0.000116961 0.000198433 0.000176478 7 6 0.000129268 -0.000198735 -0.000347544 8 6 -0.000306951 0.000132814 0.000127644 9 1 -0.000101278 0.000218318 -0.000081945 10 1 -0.000002477 0.000014521 0.000029449 11 1 -0.000011564 -0.000083261 0.000009563 12 1 0.000024571 -0.000006993 -0.000024874 13 1 0.000146586 -0.000032415 0.000000831 14 6 -0.000358199 -0.000072520 0.000513401 15 1 0.000082431 0.000219407 0.000004928 16 1 -0.000070721 0.000166888 -0.000197031 17 1 -0.000205763 0.000026256 -0.000002990 18 6 -0.000054091 0.000358839 0.000373525 19 1 0.000017045 0.000132660 0.000054509 20 1 0.000020092 -0.000229668 -0.000139771 21 1 -0.000005175 -0.000106904 -0.000122208 22 1 -0.000018122 0.000065364 0.000022060 23 1 -0.000006068 0.000127291 -0.000046272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510336 RMS 0.000384759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922219 RMS 0.000289515 Search for a local minimum. Step number 21 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 DE= -1.66D-04 DEPred=-1.33D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.7457D+00 3.1223D-01 Trust test= 1.25D+00 RLast= 1.04D-01 DXMaxT set to 2.23D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00276 0.00456 0.01058 0.01782 Eigenvalues --- 0.02634 0.02750 0.02835 0.02853 0.02867 Eigenvalues --- 0.02870 0.02873 0.02892 0.03110 0.04297 Eigenvalues --- 0.05490 0.05514 0.05654 0.07246 0.07652 Eigenvalues --- 0.10278 0.13657 0.15477 0.15521 0.15973 Eigenvalues --- 0.15994 0.16002 0.16008 0.16035 0.16128 Eigenvalues --- 0.16174 0.16358 0.16668 0.21561 0.22001 Eigenvalues --- 0.22837 0.23646 0.24738 0.28111 0.29180 Eigenvalues --- 0.31664 0.32040 0.32075 0.32080 0.32225 Eigenvalues --- 0.32256 0.32579 0.32978 0.33097 0.33233 Eigenvalues --- 0.33255 0.33354 0.33812 0.37339 0.39300 Eigenvalues --- 0.42884 0.49101 0.50891 0.53029 0.56446 Eigenvalues --- 0.57023 0.60429 0.64247 RFO step: Lambda=-4.33556446D-05 EMin= 4.97860883D-04 Quartic linear search produced a step of 0.26402. Iteration 1 RMS(Cart)= 0.03149975 RMS(Int)= 0.00058450 Iteration 2 RMS(Cart)= 0.00083153 RMS(Int)= 0.00013408 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00013408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75335 0.00091 0.00176 0.00325 0.00501 2.75836 R2 2.90371 -0.00012 -0.00008 -0.00024 -0.00032 2.90339 R3 2.07060 0.00005 0.00038 -0.00049 -0.00011 2.07049 R4 2.06954 0.00003 -0.00046 -0.00017 -0.00063 2.06891 R5 2.62780 0.00192 0.00264 0.00414 0.00679 2.63459 R6 2.74308 0.00071 0.00041 0.00247 0.00288 2.74596 R7 2.67435 -0.00023 -0.00057 -0.00087 -0.00144 2.67292 R8 2.67413 -0.00034 -0.00028 -0.00036 -0.00064 2.67348 R9 2.63176 0.00035 0.00024 0.00049 0.00073 2.63248 R10 2.04743 -0.00011 -0.00004 0.00002 -0.00002 2.04740 R11 2.63545 -0.00005 -0.00021 -0.00032 -0.00054 2.63491 R12 2.05528 -0.00002 -0.00001 -0.00002 -0.00003 2.05526 R13 2.63641 0.00024 0.00007 0.00037 0.00044 2.63685 R14 2.05199 0.00002 0.00003 0.00008 0.00011 2.05210 R15 2.63093 0.00007 -0.00015 -0.00012 -0.00026 2.63067 R16 2.05526 -0.00003 -0.00001 -0.00004 -0.00005 2.05521 R17 2.04769 0.00004 0.00020 -0.00012 0.00009 2.04778 R18 2.06421 -0.00002 0.00037 -0.00002 0.00035 2.06456 R19 2.08169 -0.00023 0.00000 0.00079 0.00079 2.08248 R20 2.07506 -0.00005 -0.00034 -0.00167 -0.00201 2.07305 R21 2.07256 -0.00009 -0.00008 -0.00026 -0.00033 2.07223 R22 2.06845 0.00013 0.00007 0.00035 0.00043 2.06888 R23 2.07138 -0.00006 0.00002 -0.00007 -0.00006 2.07132 A1 2.00137 0.00019 -0.00006 0.00176 0.00170 2.00307 A2 1.87491 -0.00015 -0.00011 -0.00434 -0.00445 1.87046 A3 1.90055 -0.00004 -0.00015 0.00039 0.00023 1.90078 A4 1.91368 -0.00004 0.00030 0.00020 0.00050 1.91418 A5 1.92176 0.00003 -0.00002 0.00253 0.00250 1.92426 A6 1.84455 -0.00001 0.00005 -0.00091 -0.00087 1.84369 A7 2.11681 -0.00046 0.00011 -0.00611 -0.00680 2.11001 A8 2.04836 -0.00011 -0.00282 -0.00645 -0.01005 2.03832 A9 2.08002 0.00057 0.00233 -0.00585 -0.00436 2.07566 A10 2.10629 0.00109 0.00165 0.00133 0.00298 2.10927 A11 2.13322 -0.00107 -0.00164 -0.00099 -0.00264 2.13058 A12 2.04360 -0.00002 -0.00001 -0.00041 -0.00042 2.04319 A13 2.11290 0.00011 0.00001 0.00063 0.00064 2.11354 A14 2.09912 0.00004 0.00034 -0.00013 0.00021 2.09933 A15 2.07115 -0.00015 -0.00035 -0.00049 -0.00084 2.07031 A16 2.11654 -0.00015 -0.00012 -0.00057 -0.00069 2.11584 A17 2.07163 0.00010 0.00009 0.00028 0.00037 2.07200 A18 2.09502 0.00006 0.00002 0.00029 0.00032 2.09533 A19 2.06347 0.00003 0.00016 0.00028 0.00044 2.06391 A20 2.10989 0.00000 -0.00007 -0.00003 -0.00010 2.10979 A21 2.10981 -0.00004 -0.00010 -0.00025 -0.00035 2.10946 A22 2.11771 -0.00015 -0.00037 -0.00047 -0.00084 2.11687 A23 2.09478 0.00005 0.00008 0.00013 0.00020 2.09498 A24 2.07068 0.00010 0.00029 0.00035 0.00064 2.07132 A25 2.11193 0.00018 0.00030 0.00053 0.00083 2.11276 A26 2.10453 -0.00028 -0.00057 -0.00067 -0.00124 2.10329 A27 2.06670 0.00010 0.00027 0.00017 0.00043 2.06713 A28 1.90217 -0.00005 -0.00054 -0.00133 -0.00188 1.90029 A29 1.96953 0.00014 0.00056 0.00546 0.00602 1.97555 A30 1.94263 0.00022 -0.00109 -0.00329 -0.00439 1.93824 A31 1.88494 -0.00003 0.00054 0.00215 0.00268 1.88762 A32 1.88085 -0.00022 -0.00037 -0.00295 -0.00334 1.87751 A33 1.88087 -0.00008 0.00091 -0.00024 0.00068 1.88155 A34 1.93259 -0.00027 0.00009 -0.00100 -0.00091 1.93168 A35 1.93638 0.00027 -0.00017 0.00087 0.00069 1.93707 A36 1.93473 0.00021 0.00038 0.00115 0.00153 1.93626 A37 1.89029 -0.00007 -0.00004 -0.00117 -0.00121 1.88909 A38 1.88531 -0.00004 -0.00032 -0.00089 -0.00120 1.88411 A39 1.88271 -0.00011 0.00005 0.00099 0.00103 1.88374 D1 1.36915 0.00012 0.00911 -0.04221 -0.03301 1.33613 D2 -1.47731 -0.00001 0.01021 0.02846 0.03859 -1.43871 D3 -2.78237 0.00008 0.00937 -0.04400 -0.03454 -2.81691 D4 0.65436 -0.00005 0.01048 0.02667 0.03707 0.69142 D5 -0.79251 -0.00003 0.00930 -0.04710 -0.03772 -0.83023 D6 2.64422 -0.00016 0.01040 0.02357 0.03389 2.67810 D7 -3.12033 -0.00010 -0.00166 -0.00883 -0.01050 -3.13082 D8 -1.02078 -0.00018 -0.00177 -0.01039 -0.01216 -1.03294 D9 1.07065 -0.00001 -0.00157 -0.00782 -0.00939 1.06126 D10 1.05238 -0.00001 -0.00170 -0.00456 -0.00626 1.04612 D11 -3.13126 -0.00009 -0.00181 -0.00611 -0.00792 -3.13918 D12 -1.03983 0.00008 -0.00161 -0.00355 -0.00516 -1.04499 D13 -0.97001 0.00001 -0.00192 -0.00503 -0.00695 -0.97695 D14 1.12954 -0.00007 -0.00202 -0.00658 -0.00860 1.12094 D15 -3.06222 0.00011 -0.00183 -0.00401 -0.00584 -3.06806 D16 -3.00189 -0.00011 -0.00017 0.05521 0.05507 -2.94682 D17 0.15300 0.00001 -0.00061 0.06157 0.06100 0.21399 D18 -0.16066 -0.00010 -0.00213 -0.01681 -0.01898 -0.17964 D19 2.99423 0.00003 -0.00257 -0.01045 -0.01306 2.98117 D20 -0.24177 -0.00017 -0.00527 -0.09638 -0.10162 -0.34339 D21 1.85210 -0.00015 -0.00459 -0.09109 -0.09565 1.75645 D22 -2.31381 0.00000 -0.00380 -0.08992 -0.09370 -2.40750 D23 -3.09467 -0.00012 -0.00383 -0.02721 -0.03107 -3.12574 D24 -1.00080 -0.00010 -0.00316 -0.02192 -0.02511 -1.02591 D25 1.11648 0.00006 -0.00236 -0.02075 -0.02315 1.09333 D26 -3.10774 0.00007 0.00053 0.00772 0.00825 -3.09949 D27 0.02812 0.00005 0.00096 0.00917 0.01014 0.03826 D28 0.02121 -0.00006 0.00093 0.00167 0.00259 0.02381 D29 -3.12610 -0.00008 0.00136 0.00312 0.00448 -3.12162 D30 3.10653 -0.00004 -0.00042 -0.00679 -0.00721 3.09933 D31 -0.04345 0.00001 -0.00012 -0.00275 -0.00287 -0.04633 D32 -0.02222 0.00007 -0.00086 -0.00066 -0.00152 -0.02374 D33 3.11098 0.00013 -0.00056 0.00338 0.00282 3.11380 D34 -0.00780 0.00000 -0.00040 -0.00189 -0.00230 -0.01009 D35 3.13651 0.00001 -0.00019 0.00033 0.00014 3.13665 D36 3.13943 0.00002 -0.00083 -0.00333 -0.00416 3.13527 D37 0.00055 0.00003 -0.00062 -0.00110 -0.00172 -0.00117 D38 -0.00539 0.00004 -0.00023 0.00101 0.00078 -0.00461 D39 -3.14073 0.00004 0.00002 0.00161 0.00163 -3.13911 D40 3.13345 0.00003 -0.00044 -0.00124 -0.00169 3.13177 D41 -0.00190 0.00003 -0.00020 -0.00065 -0.00084 -0.00274 D42 0.00436 -0.00003 0.00030 0.00001 0.00031 0.00467 D43 -3.12979 -0.00005 0.00046 -0.00075 -0.00029 -3.13008 D44 3.13971 -0.00002 0.00005 -0.00059 -0.00054 3.13917 D45 0.00556 -0.00004 0.00022 -0.00135 -0.00114 0.00443 D46 0.00986 -0.00003 0.00026 -0.00016 0.00011 0.00996 D47 -3.12352 -0.00009 -0.00003 -0.00411 -0.00414 -3.12765 D48 -3.13907 -0.00001 0.00010 0.00059 0.00069 -3.13838 D49 0.01074 -0.00007 -0.00019 -0.00336 -0.00355 0.00718 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.105772 0.001800 NO RMS Displacement 0.031652 0.001200 NO Predicted change in Energy=-2.646463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279691 0.401324 -0.181500 2 7 0 0.147712 0.866820 1.134271 3 6 0 1.327203 0.398049 1.711109 4 6 0 1.625155 0.660898 3.068606 5 6 0 2.824606 0.237905 3.636925 6 6 0 3.767771 -0.469102 2.892107 7 6 0 3.478592 -0.750317 1.556321 8 6 0 2.285126 -0.335285 0.972115 9 1 0 2.102314 -0.590166 -0.065134 10 1 0 4.188964 -1.309338 0.951611 11 1 0 4.699992 -0.798137 3.341476 12 1 0 3.015853 0.464993 4.683213 13 1 0 0.919895 1.202163 3.687862 14 6 0 -0.878030 1.433496 1.993472 15 1 0 -1.730203 1.730846 1.377860 16 1 0 -1.238144 0.729997 2.761466 17 1 0 -0.510809 2.330961 2.506441 18 6 0 -0.893073 -1.007236 -0.197981 19 1 0 -1.179500 -1.292931 -1.217207 20 1 0 -0.181541 -1.749176 0.178643 21 1 0 -1.790400 -1.051105 0.429958 22 1 0 -1.009423 1.125886 -0.559605 23 1 0 0.570547 0.452492 -0.869332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459662 0.000000 3 C 2.482759 1.394162 0.000000 4 C 3.776111 2.442723 1.414448 0.000000 5 C 4.923793 3.718141 2.444714 1.393051 0.000000 6 C 5.156225 4.240224 2.846590 2.428755 1.394336 7 C 4.297789 3.726663 2.443599 2.777366 2.394409 8 C 2.907182 2.457618 1.414746 2.413134 2.778633 9 H 2.582739 2.716955 2.175409 3.407810 3.861690 10 H 4.917234 4.593554 3.417847 3.864791 3.386199 11 H 6.216696 5.326076 3.932513 3.414361 2.162810 12 H 5.876232 4.580687 3.418980 2.139947 1.087595 13 H 4.129444 2.688782 2.172567 1.083438 2.135489 14 C 2.480704 1.453098 2.452536 2.831741 4.223729 15 H 2.510620 2.081451 3.351885 3.906641 5.298918 16 H 3.112508 2.141748 2.791854 2.880555 4.185036 17 H 3.316918 2.111921 2.783342 2.769022 4.096812 18 C 1.536408 2.523928 3.247935 4.449128 5.484343 19 H 2.180101 3.457667 4.209276 5.481946 6.476026 20 H 2.182656 2.804472 3.038970 4.174266 4.994510 21 H 2.183042 2.816163 3.668903 4.643214 5.765802 22 H 1.095656 2.067678 3.338520 4.507897 5.753186 23 H 1.094822 2.089230 2.689642 4.082033 5.043133 6 7 8 9 10 6 C 0.000000 7 C 1.395361 0.000000 8 C 2.429509 1.392088 0.000000 9 H 3.396127 2.132816 1.083637 0.000000 10 H 2.156136 1.087569 2.138644 2.430039 0.000000 11 H 1.085925 2.163535 3.414628 4.289076 2.496784 12 H 2.155452 3.386526 3.866091 4.949214 4.295264 13 H 3.396579 3.860385 3.406300 4.323833 4.947880 14 C 5.100087 4.892882 3.765276 4.149158 5.855172 15 H 6.112318 5.772309 4.533915 4.707176 6.667903 16 H 5.149184 5.088350 4.092681 4.570685 6.073546 17 H 5.127898 5.129553 4.156955 4.687685 6.144683 18 C 5.617980 4.717524 3.452766 3.027200 5.219188 19 H 6.483875 5.448367 4.208782 3.548443 5.790029 20 H 4.959692 4.036371 2.951801 2.572688 4.460073 21 H 6.106896 5.396429 4.173278 3.951051 6.007629 22 H 6.105726 5.304673 3.916023 3.587790 5.936103 23 H 5.021952 3.973320 2.636532 2.019946 4.417332 11 12 13 14 15 11 H 0.000000 12 H 2.496414 0.000000 13 H 4.290725 2.434582 0.000000 14 C 6.157242 4.830635 2.481331 0.000000 15 H 7.183241 5.920540 3.555085 1.092517 0.000000 16 H 6.158983 4.675450 2.395471 1.102003 1.777129 17 H 6.135225 4.545055 2.171832 1.097011 1.766566 18 C 6.622225 6.424424 4.823699 3.280224 3.268204 19 H 7.456194 7.450251 5.890046 4.222883 4.022545 20 H 5.893840 5.951221 4.715737 3.729357 3.993373 21 H 7.118014 6.594605 4.799672 3.074124 2.939625 22 H 7.177584 6.642798 4.665732 2.574896 2.153896 23 H 6.028872 6.067161 4.631637 3.355054 3.460853 16 17 18 19 20 16 H 0.000000 17 H 1.776835 0.000000 18 C 3.448968 4.313188 0.000000 19 H 4.463800 5.238825 1.096577 0.000000 20 H 3.732785 4.708989 1.094805 1.775522 0.000000 21 H 2.985505 4.169833 1.096097 1.773367 1.771692 22 H 3.352395 3.331885 2.166684 2.512378 3.081620 23 H 4.065841 4.011710 2.173408 2.496033 2.551712 21 22 23 21 H 0.000000 22 H 2.515642 0.000000 23 H 3.085941 1.745192 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.189610 -0.584855 0.501763 2 7 0 1.198769 0.481992 0.398399 3 6 0 -0.148897 0.189870 0.193092 4 6 0 -1.069865 1.210581 -0.139518 5 6 0 -2.425839 0.932844 -0.296964 6 6 0 -2.921113 -0.361587 -0.144234 7 6 0 -2.020479 -1.381008 0.166686 8 6 0 -0.662298 -1.121542 0.327716 9 1 0 -0.002162 -1.950044 0.555915 10 1 0 -2.373792 -2.403132 0.281743 11 1 0 -3.978918 -0.572145 -0.270512 12 1 0 -3.100475 1.748032 -0.548353 13 1 0 -0.730047 2.230558 -0.273712 14 6 0 1.692836 1.802953 0.048465 15 1 0 2.763827 1.847200 0.259685 16 1 0 1.541606 2.055569 -1.013479 17 1 0 1.204132 2.578781 0.650704 18 6 0 2.586534 -1.226537 -0.836611 19 1 0 3.323112 -2.023748 -0.680439 20 1 0 1.714638 -1.659060 -1.337930 21 1 0 3.029680 -0.484446 -1.510667 22 1 0 3.076144 -0.157363 0.983188 23 1 0 1.817945 -1.348468 1.192701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5206150 0.9370407 0.7360339 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1137231829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001801 -0.000570 0.002579 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530443524 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000102669 -0.000211473 0.000005463 2 7 -0.000686925 -0.000232242 -0.000231878 3 6 0.000625225 -0.000241971 0.000655911 4 6 -0.000172711 0.000061034 -0.000306864 5 6 0.000114789 -0.000054574 0.000215158 6 6 0.000043887 0.000069373 0.000070863 7 6 0.000115170 -0.000149252 -0.000144576 8 6 -0.000267523 0.000174604 -0.000085269 9 1 0.000019551 0.000127485 -0.000011969 10 1 -0.000014129 0.000013673 0.000028418 11 1 -0.000017411 -0.000047641 -0.000005614 12 1 0.000010706 0.000008293 -0.000044798 13 1 0.000125071 -0.000030157 0.000003282 14 6 0.000112897 0.000183443 0.000009015 15 1 -0.000035822 0.000042564 0.000069506 16 1 0.000034508 0.000048884 -0.000209256 17 1 -0.000072043 0.000074070 0.000032347 18 6 0.000229941 0.000194400 0.000203800 19 1 0.000006023 0.000106650 -0.000063830 20 1 -0.000075478 -0.000072367 -0.000047878 21 1 0.000056633 -0.000028747 -0.000064092 22 1 -0.000086141 0.000008236 -0.000077943 23 1 0.000036454 -0.000044287 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686925 RMS 0.000179410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665787 RMS 0.000126657 Search for a local minimum. Step number 22 out of a maximum of 121 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 20 21 22 DE= -2.41D-05 DEPred=-2.65D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 3.7457D+00 6.4861D-01 Trust test= 9.10D-01 RLast= 2.16D-01 DXMaxT set to 2.23D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00072 0.00259 0.00478 0.01035 0.01794 Eigenvalues --- 0.02628 0.02745 0.02831 0.02857 0.02865 Eigenvalues --- 0.02870 0.02872 0.02883 0.03047 0.04356 Eigenvalues --- 0.05421 0.05514 0.05640 0.07187 0.07715 Eigenvalues --- 0.10327 0.13670 0.15210 0.15541 0.15752 Eigenvalues --- 0.15994 0.15999 0.16011 0.16025 0.16093 Eigenvalues --- 0.16156 0.16341 0.16625 0.21436 0.21998 Eigenvalues --- 0.22498 0.23244 0.24558 0.28152 0.28934 Eigenvalues --- 0.31648 0.31984 0.32074 0.32078 0.32229 Eigenvalues --- 0.32250 0.32542 0.33053 0.33107 0.33233 Eigenvalues --- 0.33260 0.33376 0.33834 0.37197 0.39288 Eigenvalues --- 0.41349 0.45631 0.50223 0.52525 0.56345 Eigenvalues --- 0.57029 0.58441 0.63412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-3.74799828D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92148 0.07852 Iteration 1 RMS(Cart)= 0.00867000 RMS(Int)= 0.00003688 Iteration 2 RMS(Cart)= 0.00007440 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75836 0.00004 -0.00039 0.00036 -0.00004 2.75832 R2 2.90339 -0.00026 0.00002 -0.00118 -0.00116 2.90223 R3 2.07049 0.00009 0.00001 0.00005 0.00006 2.07055 R4 2.06891 0.00003 0.00005 0.00017 0.00022 2.06914 R5 2.63459 0.00067 -0.00053 0.00108 0.00055 2.63513 R6 2.74596 0.00005 -0.00023 0.00049 0.00026 2.74622 R7 2.67292 -0.00015 0.00011 -0.00054 -0.00043 2.67249 R8 2.67348 -0.00016 0.00005 -0.00017 -0.00012 2.67336 R9 2.63248 0.00020 -0.00006 0.00078 0.00072 2.63320 R10 2.04740 -0.00009 0.00000 -0.00017 -0.00017 2.04724 R11 2.63491 0.00005 0.00004 0.00038 0.00043 2.63534 R12 2.05526 -0.00004 0.00000 -0.00021 -0.00021 2.05505 R13 2.63685 0.00011 -0.00003 0.00066 0.00063 2.63748 R14 2.05210 0.00000 -0.00001 -0.00014 -0.00015 2.05195 R15 2.63067 0.00011 0.00002 0.00045 0.00047 2.63114 R16 2.05521 -0.00003 0.00000 -0.00019 -0.00019 2.05502 R17 2.04778 -0.00002 -0.00001 -0.00023 -0.00024 2.04754 R18 2.06456 0.00000 -0.00003 0.00000 -0.00002 2.06453 R19 2.08248 -0.00019 -0.00006 -0.00083 -0.00089 2.08159 R20 2.07305 0.00005 0.00016 0.00026 0.00042 2.07347 R21 2.07223 0.00003 0.00003 -0.00012 -0.00009 2.07214 R22 2.06888 -0.00001 -0.00003 0.00005 0.00001 2.06890 R23 2.07132 -0.00008 0.00000 -0.00021 -0.00021 2.07112 A1 2.00307 0.00015 -0.00013 -0.00054 -0.00067 2.00240 A2 1.87046 0.00001 0.00035 0.00041 0.00076 1.87122 A3 1.90078 -0.00005 -0.00002 -0.00018 -0.00019 1.90058 A4 1.91418 -0.00006 -0.00004 -0.00048 -0.00052 1.91366 A5 1.92426 -0.00010 -0.00020 0.00046 0.00026 1.92452 A6 1.84369 0.00004 0.00007 0.00040 0.00047 1.84416 A7 2.11001 -0.00034 0.00053 0.00129 0.00179 2.11180 A8 2.03832 0.00011 0.00079 0.00178 0.00253 2.04085 A9 2.07566 0.00026 0.00034 0.00341 0.00372 2.07938 A10 2.10927 0.00048 -0.00023 0.00090 0.00067 2.10994 A11 2.13058 -0.00054 0.00021 -0.00167 -0.00146 2.12912 A12 2.04319 0.00007 0.00003 0.00073 0.00076 2.04395 A13 2.11354 -0.00001 -0.00005 -0.00032 -0.00037 2.11317 A14 2.09933 0.00009 -0.00002 0.00027 0.00025 2.09958 A15 2.07031 -0.00008 0.00007 0.00005 0.00011 2.07042 A16 2.11584 -0.00004 0.00005 -0.00010 -0.00004 2.11580 A17 2.07200 0.00002 -0.00003 -0.00010 -0.00013 2.07186 A18 2.09533 0.00001 -0.00002 0.00020 0.00018 2.09551 A19 2.06391 -0.00001 -0.00003 0.00016 0.00013 2.06404 A20 2.10979 0.00002 0.00001 -0.00003 -0.00003 2.10977 A21 2.10946 -0.00001 0.00003 -0.00013 -0.00010 2.10936 A22 2.11687 -0.00007 0.00007 -0.00033 -0.00027 2.11660 A23 2.09498 0.00002 -0.00002 0.00013 0.00011 2.09509 A24 2.07132 0.00005 -0.00005 0.00021 0.00016 2.07148 A25 2.11276 0.00006 -0.00007 -0.00008 -0.00015 2.11261 A26 2.10329 -0.00007 0.00010 -0.00033 -0.00023 2.10306 A27 2.06713 0.00001 -0.00003 0.00041 0.00038 2.06751 A28 1.90029 0.00010 0.00015 -0.00008 0.00007 1.90036 A29 1.97555 -0.00013 -0.00047 -0.00178 -0.00225 1.97330 A30 1.93824 0.00014 0.00034 0.00291 0.00326 1.94150 A31 1.88762 -0.00004 -0.00021 -0.00066 -0.00087 1.88675 A32 1.87751 -0.00010 0.00026 -0.00065 -0.00039 1.87712 A33 1.88155 0.00003 -0.00005 0.00021 0.00016 1.88170 A34 1.93168 -0.00022 0.00007 -0.00263 -0.00255 1.92913 A35 1.93707 0.00019 -0.00005 0.00280 0.00275 1.93982 A36 1.93626 0.00006 -0.00012 0.00034 0.00022 1.93648 A37 1.88909 0.00000 0.00009 -0.00046 -0.00037 1.88872 A38 1.88411 0.00004 0.00009 0.00003 0.00012 1.88424 A39 1.88374 -0.00007 -0.00008 -0.00012 -0.00020 1.88354 D1 1.33613 0.00001 0.00259 0.00809 0.01067 1.34680 D2 -1.43871 -0.00013 -0.00303 -0.01193 -0.01495 -1.45367 D3 -2.81691 0.00004 0.00271 0.00742 0.01013 -2.80679 D4 0.69142 -0.00010 -0.00291 -0.01260 -0.01550 0.67593 D5 -0.83023 0.00007 0.00296 0.00801 0.01097 -0.81927 D6 2.67810 -0.00008 -0.00266 -0.01201 -0.01466 2.66345 D7 -3.13082 0.00001 0.00082 -0.00732 -0.00649 -3.13732 D8 -1.03294 -0.00001 0.00095 -0.00779 -0.00684 -1.03978 D9 1.06126 0.00007 0.00074 -0.00586 -0.00512 1.05614 D10 1.04612 -0.00006 0.00049 -0.00712 -0.00663 1.03949 D11 -3.13918 -0.00008 0.00062 -0.00760 -0.00698 3.13703 D12 -1.04499 0.00000 0.00040 -0.00566 -0.00525 -1.05024 D13 -0.97695 -0.00002 0.00055 -0.00759 -0.00705 -0.98400 D14 1.12094 -0.00003 0.00068 -0.00807 -0.00739 1.11355 D15 -3.06806 0.00004 0.00046 -0.00613 -0.00567 -3.07372 D16 -2.94682 -0.00002 -0.00432 -0.01301 -0.01734 -2.96416 D17 0.21399 0.00003 -0.00479 -0.01109 -0.01589 0.19811 D18 -0.17964 0.00009 0.00149 0.00709 0.00858 -0.17105 D19 2.98117 0.00014 0.00103 0.00900 0.01004 2.99121 D20 -0.34339 0.00002 0.00798 0.01648 0.02447 -0.31892 D21 1.75645 -0.00005 0.00751 0.01445 0.02197 1.77842 D22 -2.40750 0.00000 0.00736 0.01560 0.02296 -2.38454 D23 -3.12574 0.00000 0.00244 -0.00267 -0.00024 -3.12598 D24 -1.02591 -0.00007 0.00197 -0.00471 -0.00274 -1.02865 D25 1.09333 -0.00002 0.00182 -0.00356 -0.00175 1.09158 D26 -3.09949 -0.00001 -0.00065 -0.00110 -0.00174 -3.10124 D27 0.03826 0.00001 -0.00080 -0.00142 -0.00222 0.03604 D28 0.02381 -0.00006 -0.00020 -0.00295 -0.00315 0.02066 D29 -3.12162 -0.00005 -0.00035 -0.00327 -0.00362 -3.12525 D30 3.09933 0.00002 0.00057 0.00136 0.00193 3.10125 D31 -0.04633 0.00004 0.00023 0.00155 0.00177 -0.04455 D32 -0.02374 0.00006 0.00012 0.00321 0.00333 -0.02041 D33 3.11380 0.00009 -0.00022 0.00339 0.00317 3.11697 D34 -0.01009 0.00002 0.00018 0.00093 0.00111 -0.00898 D35 3.13665 0.00001 -0.00001 0.00016 0.00015 3.13680 D36 3.13527 0.00001 0.00033 0.00125 0.00158 3.13685 D37 -0.00117 0.00000 0.00014 0.00048 0.00061 -0.00055 D38 -0.00461 0.00002 -0.00006 0.00093 0.00087 -0.00374 D39 -3.13911 0.00002 -0.00013 0.00059 0.00046 -3.13865 D40 3.13177 0.00003 0.00013 0.00172 0.00185 3.13361 D41 -0.00274 0.00003 0.00007 0.00138 0.00144 -0.00129 D42 0.00467 -0.00002 -0.00002 -0.00066 -0.00069 0.00398 D43 -3.13008 -0.00003 0.00002 -0.00121 -0.00118 -3.13126 D44 3.13917 -0.00001 0.00004 -0.00032 -0.00028 3.13889 D45 0.00443 -0.00002 0.00009 -0.00087 -0.00078 0.00365 D46 0.00996 -0.00003 -0.00001 -0.00147 -0.00148 0.00848 D47 -3.12765 -0.00005 0.00032 -0.00165 -0.00133 -3.12898 D48 -3.13838 -0.00002 -0.00005 -0.00094 -0.00099 -3.13938 D49 0.00718 -0.00004 0.00028 -0.00112 -0.00084 0.00634 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.035513 0.001800 NO RMS Displacement 0.008652 0.001200 NO Predicted change in Energy=-7.385603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279631 0.399723 -0.179203 2 7 0 0.142301 0.855125 1.141834 3 6 0 1.325087 0.392007 1.717190 4 6 0 1.627746 0.661978 3.072009 5 6 0 2.829932 0.242226 3.637879 6 6 0 3.771164 -0.467081 2.892380 7 6 0 3.477938 -0.753163 1.558164 8 6 0 2.281826 -0.341169 0.976628 9 1 0 2.095917 -0.598296 -0.059382 10 1 0 4.187044 -1.312976 0.952882 11 1 0 4.705036 -0.793831 3.339797 12 1 0 3.024977 0.474557 4.682200 13 1 0 0.924853 1.206391 3.691044 14 6 0 -0.880645 1.434544 1.996090 15 1 0 -1.734296 1.724206 1.378884 16 1 0 -1.239322 0.739703 2.771924 17 1 0 -0.513800 2.338352 2.498560 18 6 0 -0.893734 -1.007661 -0.207772 19 1 0 -1.181220 -1.281123 -1.229997 20 1 0 -0.183947 -1.755773 0.159850 21 1 0 -1.790711 -1.056684 0.420095 22 1 0 -1.007590 1.126970 -0.555663 23 1 0 0.573991 0.455012 -0.862697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459642 0.000000 3 C 2.484247 1.394452 0.000000 4 C 3.778524 2.443242 1.414222 0.000000 5 C 4.925881 3.718770 2.444594 1.393431 0.000000 6 C 5.157026 4.240435 2.846471 2.429255 1.394562 7 C 4.297315 3.726446 2.443659 2.778050 2.394980 8 C 2.906189 2.456824 1.414683 2.413451 2.779033 9 H 2.579463 2.715137 2.175105 3.407797 3.861993 10 H 4.915907 4.593072 3.417884 3.865378 3.386682 11 H 6.217302 5.326223 3.932318 3.414792 2.162934 12 H 5.878714 4.581359 3.418732 2.140116 1.087486 13 H 4.132833 2.689656 2.172443 1.083350 2.135828 14 C 2.482735 1.453237 2.455590 2.836633 4.229122 15 H 2.509569 2.081612 3.353957 3.911307 5.303913 16 H 3.121817 2.139953 2.794557 2.883777 4.190010 17 H 3.314142 2.114506 2.789320 2.779441 4.107595 18 C 1.535796 2.522851 3.253877 4.461224 5.496994 19 H 2.177676 3.455552 4.215074 5.493013 6.488925 20 H 2.184096 2.808473 3.052122 4.196239 5.017186 21 H 2.182577 2.812909 3.672786 4.655352 5.778550 22 H 1.095689 2.068246 3.338774 4.507906 5.752838 23 H 1.094940 2.089160 2.687737 4.078621 5.038823 6 7 8 9 10 6 C 0.000000 7 C 1.395693 0.000000 8 C 2.429832 1.392338 0.000000 9 H 3.396552 2.133171 1.083510 0.000000 10 H 2.156420 1.087469 2.138885 2.430691 0.000000 11 H 1.085847 2.163710 3.414881 4.289540 2.497036 12 H 2.155674 3.387045 3.866386 4.949420 4.295752 13 H 3.397036 3.860994 3.406519 4.323653 4.948396 14 C 5.104786 4.896437 3.767451 4.149377 5.858210 15 H 6.115758 5.773810 4.533963 4.704588 6.668449 16 H 5.155173 5.094546 4.097543 4.574970 6.080119 17 H 5.136776 5.135736 4.160725 4.688026 6.149736 18 C 5.627117 4.721738 3.454157 3.021194 5.220598 19 H 6.494826 5.455303 4.212529 3.546296 5.795190 20 H 4.976982 4.045975 2.957748 2.566242 4.464362 21 H 6.115086 5.398702 4.172200 3.942828 6.006921 22 H 6.104628 5.303124 3.914538 3.585330 5.934077 23 H 5.017248 3.969025 2.633196 2.017680 4.413192 11 12 13 14 15 11 H 0.000000 12 H 2.496688 0.000000 13 H 4.291158 2.434849 0.000000 14 C 6.162065 4.836388 2.486916 0.000000 15 H 7.186841 5.926567 3.561642 1.092505 0.000000 16 H 6.165192 4.680139 2.397130 1.101532 1.776178 17 H 6.144469 4.556858 2.184737 1.097233 1.766482 18 C 6.631530 6.439340 4.838394 3.289612 3.269116 19 H 7.467830 7.465158 5.902535 4.227627 4.017979 20 H 5.910969 5.976890 4.740589 3.746370 3.999985 21 H 7.126604 6.610680 4.816109 3.085158 2.942075 22 H 7.176223 6.642473 4.666387 2.573356 2.151107 23 H 6.023794 6.062475 4.628632 3.353821 3.458862 16 17 18 19 20 16 H 0.000000 17 H 1.776736 0.000000 18 C 3.471498 4.320230 0.000000 19 H 4.483580 5.239102 1.096528 0.000000 20 H 3.763529 4.726545 1.094813 1.775252 0.000000 21 H 3.010338 4.180525 1.095987 1.773318 1.771481 22 H 3.358052 3.322583 2.165789 2.506748 3.082297 23 H 4.071809 4.003538 2.173145 2.495964 2.551009 21 22 23 21 H 0.000000 22 H 2.516690 0.000000 23 H 3.085871 1.745622 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.189270 -0.580899 0.503689 2 7 0 1.198122 0.484119 0.385707 3 6 0 -0.150533 0.191135 0.186243 4 6 0 -1.074596 1.210919 -0.139598 5 6 0 -2.430869 0.930424 -0.292880 6 6 0 -2.922759 -0.365651 -0.141096 7 6 0 -2.018802 -1.383862 0.165606 8 6 0 -0.660469 -1.121383 0.322583 9 1 0 0.002403 -1.948090 0.548746 10 1 0 -2.369545 -2.406741 0.280866 11 1 0 -3.980393 -0.578368 -0.264487 12 1 0 -3.108150 1.744809 -0.539240 13 1 0 -0.737644 2.232072 -0.271344 14 6 0 1.692034 1.808466 0.047986 15 1 0 2.764160 1.849145 0.254035 16 1 0 1.536816 2.069850 -1.010767 17 1 0 1.208159 2.580885 0.658849 18 6 0 2.594881 -1.231372 -0.827112 19 1 0 3.336002 -2.021783 -0.658692 20 1 0 1.729409 -1.675191 -1.329704 21 1 0 3.036769 -0.492829 -1.505696 22 1 0 3.072798 -0.149474 0.987201 23 1 0 1.813413 -1.339772 1.197762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5196853 0.9360421 0.7342991 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9241045924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000729 0.000181 -0.000627 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530449018 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000159995 -0.000061170 0.000473008 2 7 -0.000270255 0.000150882 -0.000148759 3 6 -0.000011822 0.000188325 0.000090799 4 6 0.000074599 -0.000102693 -0.000133594 5 6 -0.000044465 -0.000050786 -0.000114566 6 6 -0.000173393 0.000104001 -0.000069505 7 6 -0.000123784 0.000065859 0.000052188 8 6 0.000045936 -0.000049175 0.000166024 9 1 0.000025324 0.000012198 -0.000030985 10 1 0.000031553 -0.000010973 -0.000003685 11 1 0.000031300 -0.000047197 0.000015560 12 1 0.000028459 -0.000002146 0.000022648 13 1 -0.000033160 0.000011110 0.000031551 14 6 0.000275210 -0.000202281 -0.000076485 15 1 -0.000005375 0.000015770 0.000053694 16 1 -0.000068865 0.000003451 0.000042625 17 1 0.000167119 0.000004405 -0.000005705 18 6 0.000057762 0.000000265 -0.000137744 19 1 -0.000072444 -0.000084338 -0.000097803 20 1 0.000020566 0.000075959 0.000014300 21 1 -0.000005916 0.000008216 -0.000028505 22 1 -0.000042273 0.000003822 -0.000047825 23 1 -0.000066072 -0.000033505 -0.000067236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473008 RMS 0.000107840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475242 RMS 0.000095479 Search for a local minimum. Step number 23 out of a maximum of 121 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 20 21 22 23 DE= -5.49D-06 DEPred=-7.39D-06 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 3.7457D+00 1.8676D-01 Trust test= 7.44D-01 RLast= 6.23D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00075 0.00275 0.00463 0.00904 0.01804 Eigenvalues --- 0.02598 0.02761 0.02816 0.02851 0.02862 Eigenvalues --- 0.02868 0.02871 0.02877 0.03163 0.04378 Eigenvalues --- 0.05485 0.05535 0.05625 0.07244 0.07703 Eigenvalues --- 0.10345 0.13666 0.15470 0.15579 0.15915 Eigenvalues --- 0.15994 0.16002 0.16019 0.16092 0.16130 Eigenvalues --- 0.16273 0.16399 0.16982 0.21462 0.21994 Eigenvalues --- 0.22656 0.24305 0.24612 0.28156 0.30535 Eigenvalues --- 0.31766 0.31924 0.32078 0.32176 0.32230 Eigenvalues --- 0.32341 0.32901 0.32958 0.33203 0.33240 Eigenvalues --- 0.33276 0.33435 0.33896 0.36431 0.39329 Eigenvalues --- 0.42624 0.45845 0.50381 0.52308 0.56356 Eigenvalues --- 0.57000 0.58529 0.65141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.74117942D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77438 0.28352 -0.05790 Iteration 1 RMS(Cart)= 0.00973158 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00005164 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75832 -0.00008 0.00030 0.00010 0.00040 2.75873 R2 2.90223 0.00002 0.00024 -0.00038 -0.00014 2.90209 R3 2.07055 0.00004 -0.00002 -0.00002 -0.00004 2.07051 R4 2.06914 -0.00001 -0.00009 0.00011 0.00002 2.06916 R5 2.63513 -0.00016 0.00027 0.00051 0.00078 2.63591 R6 2.74622 -0.00033 0.00011 -0.00034 -0.00023 2.74599 R7 2.67249 -0.00015 0.00001 -0.00018 -0.00017 2.67232 R8 2.67336 -0.00008 -0.00001 -0.00007 -0.00008 2.67328 R9 2.63320 -0.00013 -0.00012 -0.00003 -0.00015 2.63306 R10 2.04724 0.00005 0.00004 -0.00006 -0.00002 2.04722 R11 2.63534 -0.00015 -0.00013 -0.00018 -0.00030 2.63504 R12 2.05505 0.00003 0.00004 0.00002 0.00007 2.05512 R13 2.63748 -0.00012 -0.00012 -0.00011 -0.00023 2.63725 R14 2.05195 0.00005 0.00004 0.00007 0.00011 2.05206 R15 2.63114 -0.00014 -0.00012 -0.00007 -0.00019 2.63094 R16 2.05502 0.00003 0.00004 0.00003 0.00007 2.05509 R17 2.04754 0.00002 0.00006 -0.00006 0.00000 2.04753 R18 2.06453 -0.00002 0.00003 0.00013 0.00015 2.06469 R19 2.08159 0.00005 0.00025 0.00001 0.00026 2.08185 R20 2.07347 0.00005 -0.00021 -0.00011 -0.00033 2.07315 R21 2.07214 0.00013 0.00000 0.00029 0.00029 2.07242 R22 2.06890 -0.00003 0.00002 -0.00009 -0.00007 2.06883 R23 2.07112 -0.00001 0.00004 -0.00006 -0.00002 2.07110 A1 2.00240 0.00026 0.00025 0.00072 0.00097 2.00337 A2 1.87122 -0.00006 -0.00043 0.00005 -0.00038 1.87084 A3 1.90058 -0.00002 0.00006 0.00002 0.00008 1.90067 A4 1.91366 -0.00006 0.00015 -0.00030 -0.00015 1.91351 A5 1.92452 -0.00017 0.00009 -0.00051 -0.00042 1.92410 A6 1.84416 0.00003 -0.00016 -0.00003 -0.00019 1.84397 A7 2.11180 0.00009 -0.00080 -0.00075 -0.00156 2.11023 A8 2.04085 0.00039 -0.00115 -0.00011 -0.00128 2.03956 A9 2.07938 -0.00048 -0.00109 -0.00038 -0.00150 2.07788 A10 2.10994 -0.00014 0.00002 0.00042 0.00044 2.11037 A11 2.12912 0.00014 0.00018 -0.00015 0.00003 2.12915 A12 2.04395 0.00000 -0.00020 -0.00027 -0.00046 2.04349 A13 2.11317 0.00002 0.00012 0.00020 0.00032 2.11350 A14 2.09958 -0.00001 -0.00004 0.00025 0.00020 2.09978 A15 2.07042 -0.00001 -0.00007 -0.00045 -0.00052 2.06990 A16 2.11580 -0.00002 -0.00003 -0.00001 -0.00004 2.11576 A17 2.07186 0.00003 0.00005 0.00001 0.00006 2.07192 A18 2.09551 -0.00001 -0.00002 0.00001 -0.00001 2.09550 A19 2.06404 0.00003 0.00000 -0.00008 -0.00008 2.06396 A20 2.10977 0.00000 0.00000 0.00009 0.00009 2.10986 A21 2.10936 -0.00002 0.00000 -0.00002 -0.00002 2.10934 A22 2.11660 0.00000 0.00001 0.00000 0.00001 2.11661 A23 2.09509 -0.00002 -0.00001 -0.00005 -0.00007 2.09502 A24 2.07148 0.00002 0.00000 0.00005 0.00005 2.07153 A25 2.11261 -0.00002 0.00008 0.00017 0.00025 2.11286 A26 2.10306 0.00003 -0.00002 0.00018 0.00016 2.10322 A27 2.06751 -0.00001 -0.00006 -0.00035 -0.00041 2.06710 A28 1.90036 0.00010 -0.00012 0.00024 0.00012 1.90048 A29 1.97330 0.00012 0.00086 0.00056 0.00141 1.97471 A30 1.94150 -0.00026 -0.00099 -0.00108 -0.00207 1.93943 A31 1.88675 -0.00006 0.00035 -0.00002 0.00033 1.88708 A32 1.87712 0.00006 -0.00011 0.00003 -0.00008 1.87705 A33 1.88170 0.00004 0.00000 0.00027 0.00028 1.88198 A34 1.92913 0.00012 0.00052 -0.00018 0.00034 1.92947 A35 1.93982 -0.00012 -0.00058 0.00045 -0.00013 1.93969 A36 1.93648 0.00000 0.00004 -0.00016 -0.00012 1.93636 A37 1.88872 0.00001 0.00001 -0.00011 -0.00010 1.88862 A38 1.88424 -0.00005 -0.00010 -0.00002 -0.00012 1.88412 A39 1.88354 0.00004 0.00010 0.00002 0.00012 1.88366 D1 1.34680 -0.00011 -0.00432 -0.00941 -0.01372 1.33308 D2 -1.45367 -0.00003 0.00561 -0.00535 0.00025 -1.45341 D3 -2.80679 -0.00006 -0.00428 -0.00928 -0.01356 -2.82035 D4 0.67593 0.00002 0.00564 -0.00522 0.00042 0.67634 D5 -0.81927 -0.00006 -0.00466 -0.00928 -0.01394 -0.83320 D6 2.66345 0.00001 0.00527 -0.00522 0.00004 2.66349 D7 -3.13732 0.00001 0.00086 0.00087 0.00173 -3.13559 D8 -1.03978 0.00003 0.00084 0.00091 0.00175 -1.03803 D9 1.05614 0.00000 0.00061 0.00112 0.00173 1.05787 D10 1.03949 -0.00005 0.00113 0.00053 0.00167 1.04115 D11 3.13703 -0.00003 0.00112 0.00057 0.00168 3.13871 D12 -1.05024 -0.00006 0.00089 0.00078 0.00167 -1.04857 D13 -0.98400 0.00005 0.00119 0.00104 0.00223 -0.98177 D14 1.11355 0.00007 0.00117 0.00107 0.00224 1.11579 D15 -3.07372 0.00004 0.00094 0.00129 0.00223 -3.07150 D16 -2.96416 0.00000 0.00710 0.00975 0.01686 -2.94730 D17 0.19811 -0.00004 0.00712 0.00966 0.01678 0.21489 D18 -0.17105 0.00009 -0.00304 0.00566 0.00262 -0.16843 D19 2.99121 0.00005 -0.00302 0.00556 0.00254 2.99375 D20 -0.31892 -0.00003 -0.01140 -0.00973 -0.02114 -0.34006 D21 1.77842 0.00003 -0.01049 -0.00923 -0.01973 1.75869 D22 -2.38454 -0.00002 -0.01061 -0.00928 -0.01988 -2.40443 D23 -3.12598 -0.00007 -0.00174 -0.00568 -0.00742 -3.13340 D24 -1.02865 0.00000 -0.00083 -0.00518 -0.00601 -1.03466 D25 1.09158 -0.00005 -0.00095 -0.00522 -0.00616 1.08541 D26 -3.10124 -0.00004 0.00087 -0.00083 0.00004 -3.10120 D27 0.03604 -0.00002 0.00109 -0.00046 0.00063 0.03667 D28 0.02066 0.00000 0.00086 -0.00075 0.00012 0.02078 D29 -3.12525 0.00002 0.00108 -0.00037 0.00071 -3.12454 D30 3.10125 0.00003 -0.00085 0.00104 0.00019 3.10144 D31 -0.04455 0.00004 -0.00057 0.00173 0.00116 -0.04339 D32 -0.02041 -0.00001 -0.00084 0.00095 0.00011 -0.02031 D33 3.11697 0.00000 -0.00055 0.00163 0.00108 3.11805 D34 -0.00898 0.00000 -0.00038 0.00011 -0.00027 -0.00925 D35 3.13680 0.00000 -0.00002 0.00015 0.00013 3.13692 D36 3.13685 -0.00001 -0.00060 -0.00026 -0.00086 3.13600 D37 -0.00055 -0.00001 -0.00024 -0.00022 -0.00046 -0.00101 D38 -0.00374 0.00000 -0.00015 0.00034 0.00019 -0.00355 D39 -3.13865 0.00001 -0.00001 0.00056 0.00055 -3.13810 D40 3.13361 0.00000 -0.00051 0.00030 -0.00021 3.13340 D41 -0.00129 0.00001 -0.00037 0.00052 0.00015 -0.00115 D42 0.00398 0.00000 0.00017 -0.00014 0.00003 0.00401 D43 -3.13126 0.00000 0.00025 -0.00058 -0.00033 -3.13159 D44 3.13889 -0.00002 0.00003 -0.00036 -0.00033 3.13857 D45 0.00365 -0.00001 0.00011 -0.00080 -0.00069 0.00296 D46 0.00848 0.00001 0.00034 -0.00052 -0.00018 0.00830 D47 -3.12898 0.00000 0.00006 -0.00119 -0.00113 -3.13011 D48 -3.13938 0.00000 0.00026 -0.00009 0.00018 -3.13920 D49 0.00634 -0.00001 -0.00002 -0.00076 -0.00078 0.00557 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.033492 0.001800 NO RMS Displacement 0.009734 0.001200 NO Predicted change in Energy=-2.778073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282256 0.398361 -0.179442 2 7 0 0.144451 0.863474 1.136905 3 6 0 1.325464 0.396385 1.713694 4 6 0 1.624362 0.658330 3.070829 5 6 0 2.824467 0.234775 3.638087 6 6 0 3.767395 -0.471025 2.891703 7 6 0 3.478071 -0.749405 1.555135 8 6 0 2.284176 -0.333241 0.972260 9 1 0 2.102126 -0.583732 -0.066057 10 1 0 4.188805 -1.306148 0.948867 11 1 0 4.699547 -0.801311 3.340249 12 1 0 3.016342 0.460991 4.684373 13 1 0 0.919921 1.199099 3.691278 14 6 0 -0.878249 1.441292 1.992329 15 1 0 -1.727750 1.741929 1.374502 16 1 0 -1.244296 0.743061 2.761847 17 1 0 -0.506337 2.338509 2.502452 18 6 0 -0.888825 -1.012369 -0.198336 19 1 0 -1.178604 -1.293191 -1.218078 20 1 0 -0.173649 -1.754550 0.170752 21 1 0 -1.783276 -1.062732 0.433000 22 1 0 -1.016140 1.119763 -0.555583 23 1 0 0.567173 0.454776 -0.868070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459855 0.000000 3 C 2.483693 1.394865 0.000000 4 C 3.777172 2.443825 1.414132 0.000000 5 C 4.924633 3.719362 2.444671 1.393353 0.000000 6 C 5.156301 4.240982 2.846600 2.429016 1.394401 7 C 4.297230 3.726837 2.443704 2.777640 2.394681 8 C 2.906585 2.457165 1.414640 2.412998 2.778702 9 H 2.581209 2.715514 2.175165 3.407496 3.861659 10 H 4.916179 4.593410 3.417937 3.865004 3.386408 11 H 6.216575 5.326832 3.932505 3.414660 2.162893 12 H 5.877190 4.581952 3.418798 2.140112 1.087523 13 H 4.131451 2.690506 2.172477 1.083340 2.135426 14 C 2.481834 1.453113 2.454754 2.835357 4.227802 15 H 2.511846 2.081651 3.353753 3.910034 5.302642 16 H 3.113763 2.140924 2.796869 2.886494 4.192968 17 H 3.317671 2.112812 2.783789 2.772351 4.099954 18 C 1.535722 2.523750 3.247078 4.449132 5.482886 19 H 2.177970 3.456533 4.209550 5.482679 6.476233 20 H 2.183909 2.808681 3.042126 4.179148 4.996851 21 H 2.182415 2.814583 3.665168 4.640278 5.760850 22 H 1.095669 2.068132 3.340060 4.509549 5.755027 23 H 1.094953 2.089414 2.691452 4.083381 5.044722 6 7 8 9 10 6 C 0.000000 7 C 1.395571 0.000000 8 C 2.429647 1.392236 0.000000 9 H 3.396199 2.132823 1.083508 0.000000 10 H 2.156299 1.087504 2.138856 2.430264 0.000000 11 H 1.085905 2.163638 3.414744 4.289156 2.496883 12 H 2.155551 3.386796 3.866090 4.949123 4.295515 13 H 3.396578 3.860558 3.406217 4.323617 4.947997 14 C 5.103708 4.895693 3.767020 4.149736 5.857667 15 H 6.115201 5.774075 4.534720 4.706576 6.669150 16 H 5.158286 5.097486 4.100142 4.577768 6.083152 17 H 5.129306 5.129145 4.155322 4.684102 6.143412 18 C 5.614426 4.713129 3.449557 3.024403 5.213895 19 H 6.482990 5.447113 4.208317 3.548757 5.788341 20 H 4.958108 4.032603 2.950159 2.570223 4.453934 21 H 6.099613 5.388796 4.167388 3.946498 5.999259 22 H 6.107094 5.305361 3.916327 3.586798 5.936318 23 H 5.023387 3.974330 2.637401 2.019357 4.417955 11 12 13 14 15 11 H 0.000000 12 H 2.496649 0.000000 13 H 4.290738 2.434342 0.000000 14 C 6.161004 4.834866 2.485660 0.000000 15 H 7.186263 5.924733 3.559815 1.092586 0.000000 16 H 6.168380 4.682810 2.399094 1.101670 1.776568 17 H 6.136905 4.549189 2.178480 1.097061 1.766360 18 C 6.617857 6.423548 4.826101 3.289312 3.280819 19 H 7.454727 7.450749 5.892121 4.227803 4.029266 20 H 5.890876 5.954615 4.723774 3.745399 4.011186 21 H 7.109671 6.590313 4.799951 3.085565 2.958992 22 H 7.178936 6.644700 4.668025 2.571818 2.149117 23 H 6.030275 6.068615 4.633152 3.353258 3.457248 16 17 18 19 20 16 H 0.000000 17 H 1.776886 0.000000 18 C 3.459852 4.320757 0.000000 19 H 4.471067 5.242474 1.096680 0.000000 20 H 3.754747 4.722356 1.094776 1.775285 0.000000 21 H 2.995816 4.181105 1.095977 1.773358 1.771521 22 H 3.346536 3.331189 2.165600 2.507517 3.082050 23 H 4.067041 4.007654 2.172783 2.495122 2.551292 21 22 23 21 H 0.000000 22 H 2.515766 0.000000 23 H 3.085486 1.745491 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.190438 -0.584196 0.498622 2 7 0 1.200063 0.483155 0.393273 3 6 0 -0.148839 0.191488 0.190679 4 6 0 -1.070394 1.210812 -0.143216 5 6 0 -2.426547 0.931830 -0.299581 6 6 0 -2.920942 -0.362590 -0.143352 7 6 0 -2.019642 -1.380583 0.171236 8 6 0 -0.661559 -1.119412 0.331616 9 1 0 -0.001219 -1.946134 0.565008 10 1 0 -2.372438 -2.402340 0.290456 11 1 0 -3.978472 -0.574404 -0.269660 12 1 0 -3.101700 1.746076 -0.552319 13 1 0 -0.731751 2.230794 -0.279535 14 6 0 1.694717 1.806487 0.053206 15 1 0 2.764942 1.850237 0.268729 16 1 0 1.548040 2.064095 -1.007831 17 1 0 1.203773 2.579377 0.657488 18 6 0 2.582025 -1.233217 -0.836995 19 1 0 3.322077 -2.026610 -0.677128 20 1 0 1.710590 -1.673041 -1.332668 21 1 0 3.020317 -0.494650 -1.517865 22 1 0 3.079449 -0.155279 0.974204 23 1 0 1.820413 -1.343914 1.194921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5159664 0.9372960 0.7357986 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.0286787766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000355 0.000747 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530452078 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000223719 -0.000012502 0.000263359 2 7 -0.000269664 -0.000055452 -0.000152815 3 6 0.000030734 0.000107105 0.000140497 4 6 -0.000028750 0.000006311 -0.000091389 5 6 0.000011122 -0.000025837 -0.000010323 6 6 -0.000063745 0.000044453 -0.000003152 7 6 -0.000037978 0.000019891 -0.000027474 8 6 -0.000017683 -0.000020198 0.000039857 9 1 -0.000025121 0.000029170 -0.000053403 10 1 0.000006034 -0.000001363 0.000001673 11 1 0.000004986 -0.000022397 0.000000895 12 1 0.000013801 -0.000004662 -0.000000835 13 1 -0.000036864 -0.000005184 0.000017290 14 6 0.000226004 -0.000031819 -0.000055573 15 1 0.000019375 -0.000000874 0.000065339 16 1 -0.000051231 -0.000005321 0.000029240 17 1 0.000064525 0.000016386 0.000038240 18 6 -0.000017538 -0.000050187 -0.000099102 19 1 -0.000031196 -0.000012371 -0.000005125 20 1 0.000027638 0.000061036 0.000013271 21 1 -0.000012256 -0.000021827 -0.000018651 22 1 -0.000007850 0.000019787 -0.000031404 23 1 -0.000028065 -0.000034144 -0.000060415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269664 RMS 0.000073666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374080 RMS 0.000062487 Search for a local minimum. Step number 24 out of a maximum of 121 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 20 21 22 23 24 DE= -3.06D-06 DEPred=-2.78D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 3.7457D+00 1.5188D-01 Trust test= 1.10D+00 RLast= 5.06D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00074 0.00274 0.00403 0.00787 0.01816 Eigenvalues --- 0.02610 0.02755 0.02799 0.02843 0.02862 Eigenvalues --- 0.02868 0.02871 0.02878 0.03125 0.04339 Eigenvalues --- 0.05482 0.05533 0.05557 0.07232 0.07694 Eigenvalues --- 0.10290 0.13684 0.15476 0.15744 0.15895 Eigenvalues --- 0.15999 0.16002 0.16043 0.16087 0.16125 Eigenvalues --- 0.16310 0.16710 0.16724 0.21352 0.21969 Eigenvalues --- 0.22602 0.23263 0.24781 0.26178 0.29493 Eigenvalues --- 0.31671 0.32033 0.32090 0.32178 0.32265 Eigenvalues --- 0.32313 0.32639 0.32905 0.33146 0.33224 Eigenvalues --- 0.33246 0.33301 0.33928 0.36206 0.39732 Eigenvalues --- 0.43432 0.44680 0.50554 0.52556 0.56349 Eigenvalues --- 0.56992 0.58538 0.64604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-9.54862882D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84641 -0.68989 -0.18185 0.02532 Iteration 1 RMS(Cart)= 0.00832730 RMS(Int)= 0.00002255 Iteration 2 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 -0.00008 0.00021 -0.00024 -0.00004 2.75869 R2 2.90209 0.00004 -0.00029 0.00013 -0.00016 2.90193 R3 2.07051 0.00003 -0.00002 0.00006 0.00004 2.07055 R4 2.06916 0.00002 0.00007 0.00004 0.00011 2.06927 R5 2.63591 -0.00016 0.00058 -0.00013 0.00045 2.63636 R6 2.74599 -0.00015 -0.00023 -0.00031 -0.00054 2.74544 R7 2.67232 -0.00010 -0.00017 -0.00013 -0.00030 2.67202 R8 2.67328 -0.00007 -0.00007 -0.00006 -0.00013 2.67315 R9 2.63306 -0.00001 -0.00003 0.00018 0.00015 2.63320 R10 2.04722 0.00003 -0.00004 0.00007 0.00003 2.04724 R11 2.63504 -0.00003 -0.00018 0.00006 -0.00012 2.63492 R12 2.05512 0.00000 0.00003 -0.00003 0.00000 2.05512 R13 2.63725 0.00000 -0.00011 0.00021 0.00010 2.63735 R14 2.05206 0.00001 0.00007 -0.00001 0.00006 2.05212 R15 2.63094 -0.00006 -0.00008 -0.00002 -0.00010 2.63084 R16 2.05509 0.00000 0.00003 -0.00003 0.00000 2.05508 R17 2.04753 0.00005 -0.00004 0.00019 0.00015 2.04769 R18 2.06469 -0.00005 0.00012 -0.00019 -0.00007 2.06462 R19 2.08185 0.00004 0.00006 0.00018 0.00024 2.08209 R20 2.07315 0.00005 -0.00016 0.00011 -0.00005 2.07310 R21 2.07242 0.00002 0.00024 -0.00010 0.00014 2.07257 R22 2.06883 -0.00002 -0.00007 -0.00005 -0.00011 2.06871 R23 2.07110 0.00000 -0.00005 0.00005 0.00000 2.07109 A1 2.00337 0.00011 0.00067 0.00027 0.00095 2.00432 A2 1.87084 -0.00003 -0.00009 -0.00009 -0.00019 1.87065 A3 1.90067 0.00002 0.00003 0.00060 0.00064 1.90130 A4 1.91351 -0.00001 -0.00022 0.00000 -0.00022 1.91329 A5 1.92410 -0.00010 -0.00038 -0.00045 -0.00083 1.92327 A6 1.84397 0.00001 -0.00007 -0.00037 -0.00044 1.84353 A7 2.11023 -0.00007 -0.00087 -0.00036 -0.00125 2.10898 A8 2.03956 0.00037 -0.00043 0.00181 0.00136 2.04092 A9 2.07788 -0.00029 -0.00058 -0.00078 -0.00137 2.07650 A10 2.11037 -0.00001 0.00040 0.00026 0.00066 2.11104 A11 2.12915 -0.00008 -0.00014 -0.00071 -0.00085 2.12830 A12 2.04349 0.00010 -0.00026 0.00045 0.00019 2.04368 A13 2.11350 -0.00004 0.00020 -0.00024 -0.00004 2.11345 A14 2.09978 0.00001 0.00020 0.00001 0.00021 2.10000 A15 2.06990 0.00003 -0.00040 0.00024 -0.00017 2.06973 A16 2.11576 -0.00002 -0.00003 -0.00011 -0.00014 2.11562 A17 2.07192 0.00002 0.00002 0.00010 0.00012 2.07204 A18 2.09550 0.00000 0.00001 0.00001 0.00002 2.09551 A19 2.06396 0.00003 -0.00006 0.00023 0.00017 2.06413 A20 2.10986 -0.00001 0.00008 -0.00008 0.00000 2.10985 A21 2.10934 -0.00002 -0.00002 -0.00015 -0.00017 2.10918 A22 2.11661 -0.00002 -0.00001 -0.00014 -0.00015 2.11646 A23 2.09502 0.00000 -0.00004 0.00003 -0.00001 2.09501 A24 2.07153 0.00002 0.00005 0.00011 0.00016 2.07170 A25 2.11286 -0.00004 0.00017 -0.00018 -0.00002 2.11284 A26 2.10322 -0.00001 0.00013 -0.00027 -0.00013 2.10309 A27 2.06710 0.00005 -0.00030 0.00045 0.00015 2.06725 A28 1.90048 0.00006 0.00016 0.00014 0.00030 1.90078 A29 1.97471 0.00005 0.00069 0.00043 0.00112 1.97583 A30 1.93943 -0.00008 -0.00113 -0.00006 -0.00119 1.93825 A31 1.88708 -0.00005 0.00007 -0.00009 -0.00002 1.88706 A32 1.87705 0.00001 -0.00004 -0.00018 -0.00022 1.87683 A33 1.88198 -0.00001 0.00024 -0.00027 -0.00003 1.88195 A34 1.92947 0.00004 -0.00009 -0.00004 -0.00013 1.92933 A35 1.93969 -0.00011 0.00030 -0.00071 -0.00041 1.93928 A36 1.93636 0.00005 -0.00011 0.00064 0.00053 1.93688 A37 1.88862 0.00003 -0.00011 0.00018 0.00007 1.88869 A38 1.88412 -0.00004 -0.00005 -0.00014 -0.00019 1.88393 A39 1.88366 0.00002 0.00005 0.00009 0.00014 1.88380 D1 1.33308 -0.00005 -0.00911 -0.00014 -0.00925 1.32383 D2 -1.45341 -0.00002 -0.00310 -0.00203 -0.00513 -1.45854 D3 -2.82035 -0.00001 -0.00902 -0.00004 -0.00906 -2.82940 D4 0.67634 0.00001 -0.00301 -0.00192 -0.00493 0.67141 D5 -0.83320 -0.00001 -0.00912 -0.00022 -0.00935 -0.84255 D6 2.66349 0.00001 -0.00312 -0.00211 -0.00523 2.65826 D7 -3.13559 0.00001 0.00071 -0.00077 -0.00006 -3.13565 D8 -1.03803 0.00001 0.00072 -0.00105 -0.00033 -1.03836 D9 1.05787 -0.00001 0.00090 -0.00098 -0.00008 1.05779 D10 1.04115 -0.00002 0.00053 -0.00083 -0.00030 1.04085 D11 3.13871 -0.00002 0.00053 -0.00111 -0.00058 3.13814 D12 -1.04857 -0.00003 0.00072 -0.00104 -0.00032 -1.04890 D13 -0.98177 0.00003 0.00096 -0.00012 0.00083 -0.98094 D14 1.11579 0.00003 0.00096 -0.00040 0.00056 1.11635 D15 -3.07150 0.00002 0.00115 -0.00033 0.00081 -3.07068 D16 -2.94730 -0.00002 0.01016 0.00085 0.01101 -2.93629 D17 0.21489 -0.00003 0.01017 0.00039 0.01056 0.22544 D18 -0.16843 0.00009 0.00404 0.00330 0.00734 -0.16109 D19 2.99375 0.00007 0.00405 0.00284 0.00690 3.00065 D20 -0.34006 -0.00001 -0.01149 -0.00356 -0.01505 -0.35511 D21 1.75869 0.00001 -0.01084 -0.00331 -0.01415 1.74454 D22 -2.40443 -0.00002 -0.01086 -0.00340 -0.01426 -2.41869 D23 -3.13340 -0.00003 -0.00553 -0.00549 -0.01102 3.13876 D24 -1.03466 -0.00001 -0.00488 -0.00524 -0.01012 -1.04478 D25 1.08541 -0.00004 -0.00490 -0.00533 -0.01023 1.07518 D26 -3.10120 -0.00001 -0.00045 -0.00066 -0.00111 -3.10231 D27 0.03667 0.00000 -0.00007 0.00008 0.00001 0.03668 D28 0.02078 0.00000 -0.00046 -0.00024 -0.00070 0.02008 D29 -3.12454 0.00001 -0.00008 0.00051 0.00043 -3.12411 D30 3.10144 0.00001 0.00065 0.00054 0.00119 3.10263 D31 -0.04339 0.00002 0.00133 0.00114 0.00248 -0.04091 D32 -0.02031 0.00000 0.00065 0.00010 0.00075 -0.01956 D33 3.11805 0.00001 0.00134 0.00070 0.00204 3.12009 D34 -0.00925 0.00000 0.00000 0.00011 0.00011 -0.00915 D35 3.13692 0.00001 0.00013 0.00028 0.00040 3.13732 D36 3.13600 -0.00001 -0.00037 -0.00063 -0.00100 3.13500 D37 -0.00101 -0.00001 -0.00025 -0.00046 -0.00070 -0.00172 D38 -0.00355 0.00000 0.00028 0.00017 0.00045 -0.00309 D39 -3.13810 0.00001 0.00050 0.00047 0.00097 -3.13713 D40 3.13340 0.00000 0.00015 0.00000 0.00016 3.13356 D41 -0.00115 0.00000 0.00037 0.00030 0.00067 -0.00048 D42 0.00401 -0.00001 -0.00009 -0.00031 -0.00040 0.00361 D43 -3.13159 0.00000 -0.00046 -0.00016 -0.00061 -3.13220 D44 3.13857 -0.00001 -0.00031 -0.00061 -0.00091 3.13765 D45 0.00296 -0.00001 -0.00067 -0.00045 -0.00113 0.00184 D46 0.00830 0.00001 -0.00039 0.00017 -0.00021 0.00809 D47 -3.13011 -0.00001 -0.00106 -0.00042 -0.00148 -3.13159 D48 -3.13920 0.00000 -0.00002 0.00002 0.00000 -3.13920 D49 0.00557 -0.00001 -0.00070 -0.00057 -0.00127 0.00430 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.035440 0.001800 NO RMS Displacement 0.008326 0.001200 NO Predicted change in Energy=-2.073107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284552 0.395773 -0.178868 2 7 0 0.144283 0.867388 1.134450 3 6 0 1.324662 0.399044 1.712090 4 6 0 1.621062 0.655342 3.070683 5 6 0 2.820071 0.229089 3.638428 6 6 0 3.764056 -0.473778 2.890730 7 6 0 3.477418 -0.746037 1.552268 8 6 0 2.284742 -0.327025 0.969068 9 1 0 2.105098 -0.571418 -0.071203 10 1 0 4.189431 -1.299910 0.944874 11 1 0 4.694965 -0.807019 3.339744 12 1 0 3.010050 0.450571 4.686072 13 1 0 0.915294 1.192860 3.692472 14 6 0 -0.875654 1.448784 1.990258 15 1 0 -1.720805 1.760683 1.372112 16 1 0 -1.250197 0.750179 2.755519 17 1 0 -0.496547 2.339885 2.505724 18 6 0 -0.883896 -1.018009 -0.192516 19 1 0 -1.175450 -1.302607 -1.210785 20 1 0 -0.163388 -1.755310 0.175803 21 1 0 -1.776110 -1.072030 0.441675 22 1 0 -1.023389 1.112305 -0.554678 23 1 0 0.561773 0.454279 -0.871224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459837 0.000000 3 C 2.483003 1.395102 0.000000 4 C 3.776019 2.444348 1.413971 0.000000 5 C 4.923232 3.719835 2.444567 1.393431 0.000000 6 C 5.154588 4.240991 2.846341 2.428934 1.394339 7 C 4.295693 3.726594 2.443586 2.777680 2.394794 8 C 2.905420 2.456734 1.414571 2.412944 2.778726 9 H 2.580209 2.714509 2.175089 3.407445 3.861782 10 H 4.914739 4.593076 3.417889 3.865048 3.386475 11 H 6.214735 5.326882 3.932275 3.414641 2.162859 12 H 5.875801 4.582617 3.418735 2.140257 1.087522 13 H 4.130648 2.691444 2.172473 1.083354 2.135404 14 C 2.482608 1.452825 2.453716 2.833806 4.226405 15 H 2.516215 2.081588 3.353284 3.908323 5.301087 16 H 3.109453 2.141536 2.800346 2.890061 4.197398 17 H 3.321377 2.111706 2.777322 2.764259 4.091263 18 C 1.535636 2.524423 3.242421 4.441102 5.472728 19 H 2.177853 3.456978 4.205873 5.475856 6.467236 20 H 2.183491 2.809308 3.035739 4.168433 4.982834 21 H 2.182720 2.815882 3.659617 4.629932 5.747784 22 H 1.095688 2.067992 3.340707 4.510562 5.756248 23 H 1.095010 2.089901 2.694173 4.086704 5.048523 6 7 8 9 10 6 C 0.000000 7 C 1.395624 0.000000 8 C 2.429545 1.392182 0.000000 9 H 3.396281 2.132936 1.083589 0.000000 10 H 2.156338 1.087504 2.138908 2.430546 0.000000 11 H 1.085934 2.163610 3.414626 4.289228 2.496780 12 H 2.155504 3.386890 3.866114 4.949249 4.295542 13 H 3.396456 3.860605 3.406224 4.323605 4.948047 14 C 5.102353 4.894723 3.766222 4.149183 5.856896 15 H 6.114141 5.773874 4.534906 4.707376 6.669381 16 H 5.163244 5.102629 4.104579 4.582028 6.088584 17 H 5.120319 5.120975 4.148408 4.678119 6.135368 18 C 5.604111 4.705242 3.444852 3.024606 5.206896 19 H 6.473647 5.439983 4.204337 3.548983 5.781766 20 H 4.943478 4.021040 2.943232 2.570728 4.443635 21 H 6.086807 5.379521 4.162175 3.946826 5.991061 22 H 6.107874 5.305650 3.916274 3.585541 5.936407 23 H 5.026749 3.976815 2.639268 2.018400 4.419874 11 12 13 14 15 11 H 0.000000 12 H 2.496611 0.000000 13 H 4.290669 2.434386 0.000000 14 C 6.159671 4.833480 2.484054 0.000000 15 H 7.185177 5.922812 3.557459 1.092550 0.000000 16 H 6.173422 4.686844 2.400667 1.101796 1.776627 17 H 6.127837 4.540886 2.171942 1.097036 1.766170 18 C 6.606441 6.412500 4.818523 3.293879 3.296909 19 H 7.444104 7.440763 5.885617 4.231631 4.043824 20 H 5.874808 5.939625 4.714045 3.750438 4.027271 21 H 7.095340 6.575754 4.789683 3.092480 2.982120 22 H 7.179825 6.646200 4.669396 2.571331 2.149256 23 H 6.033772 6.072694 4.636573 3.353106 3.456792 16 17 18 19 20 16 H 0.000000 17 H 1.776950 0.000000 18 C 3.457105 4.325042 0.000000 19 H 4.466663 5.247961 1.096754 0.000000 20 H 3.756802 4.723362 1.094716 1.775341 0.000000 21 H 2.991806 4.187929 1.095976 1.773297 1.771561 22 H 3.337661 3.339248 2.165377 2.507069 3.081626 23 H 4.064980 4.009905 2.172150 2.493971 2.550374 21 22 23 21 H 0.000000 22 H 2.516074 0.000000 23 H 3.085291 1.745262 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.191066 -0.585948 0.493998 2 7 0 1.201798 0.483113 0.396105 3 6 0 -0.147476 0.192439 0.192932 4 6 0 -1.067631 1.210794 -0.147041 5 6 0 -2.423677 0.931868 -0.305128 6 6 0 -2.918906 -0.361624 -0.144479 7 6 0 -2.018910 -1.378736 0.176858 8 6 0 -0.661119 -1.117458 0.339054 9 1 0 -0.001721 -1.943118 0.579149 10 1 0 -2.372647 -2.399679 0.300190 11 1 0 -3.976146 -0.573709 -0.272994 12 1 0 -3.097907 1.745270 -0.562994 13 1 0 -0.728164 2.229901 -0.287887 14 6 0 1.695031 1.807325 0.058639 15 1 0 2.762977 1.855407 0.284127 16 1 0 1.557240 2.064198 -1.003897 17 1 0 1.195609 2.578492 0.658112 18 6 0 2.572119 -1.236702 -0.843723 19 1 0 3.312067 -2.031169 -0.688261 20 1 0 1.696327 -1.675635 -1.332323 21 1 0 3.006798 -0.499829 -1.528730 22 1 0 3.084311 -0.158387 0.962863 23 1 0 1.825681 -1.345277 1.193254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5109629 0.9386842 0.7369410 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1053316915 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000283 0.000389 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530454281 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000011345 0.000132523 0.000085232 2 7 0.000003502 -0.000110321 -0.000009675 3 6 -0.000024269 0.000031647 0.000014575 4 6 -0.000000476 0.000019982 0.000018249 5 6 0.000008846 -0.000012205 -0.000049584 6 6 -0.000021367 -0.000007701 0.000005156 7 6 -0.000033819 0.000028962 -0.000010689 8 6 0.000071924 -0.000030662 -0.000010005 9 1 -0.000011645 0.000003346 0.000021777 10 1 0.000002035 -0.000001052 0.000001720 11 1 0.000003577 0.000011720 -0.000007748 12 1 0.000004195 -0.000007071 -0.000002922 13 1 -0.000006054 -0.000039663 0.000006493 14 6 0.000061630 0.000070660 -0.000089237 15 1 -0.000026214 -0.000006614 0.000000691 16 1 -0.000020303 -0.000019409 0.000021654 17 1 0.000003520 -0.000021234 -0.000000575 18 6 -0.000065214 -0.000098162 -0.000055464 19 1 0.000007328 0.000009851 0.000037121 20 1 0.000023303 0.000010443 0.000019226 21 1 0.000004686 0.000002120 0.000001177 22 1 0.000004066 0.000027061 0.000011413 23 1 -0.000000596 0.000005783 -0.000008587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132523 RMS 0.000036833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101117 RMS 0.000022180 Search for a local minimum. Step number 25 out of a maximum of 121 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 20 21 22 23 24 25 DE= -2.20D-06 DEPred=-2.07D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 3.7457D+00 1.2242D-01 Trust test= 1.06D+00 RLast= 4.08D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00068 0.00275 0.00323 0.00735 0.01857 Eigenvalues --- 0.02730 0.02773 0.02813 0.02843 0.02863 Eigenvalues --- 0.02870 0.02878 0.02879 0.03165 0.04347 Eigenvalues --- 0.05489 0.05536 0.05600 0.07231 0.07722 Eigenvalues --- 0.10344 0.13664 0.15459 0.15730 0.15928 Eigenvalues --- 0.15998 0.16004 0.16036 0.16078 0.16129 Eigenvalues --- 0.16361 0.16744 0.16786 0.21328 0.22022 Eigenvalues --- 0.22626 0.23962 0.25172 0.26462 0.29661 Eigenvalues --- 0.31677 0.32045 0.32081 0.32206 0.32272 Eigenvalues --- 0.32556 0.32588 0.32938 0.33160 0.33220 Eigenvalues --- 0.33244 0.33299 0.33976 0.36527 0.40236 Eigenvalues --- 0.43396 0.44867 0.50618 0.52684 0.56415 Eigenvalues --- 0.57010 0.58542 0.64058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.45062700D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99004 0.33693 -0.21224 -0.16648 0.05176 Iteration 1 RMS(Cart)= 0.00275485 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 -0.00010 -0.00013 -0.00014 -0.00027 2.75842 R2 2.90193 0.00009 -0.00016 0.00039 0.00023 2.90216 R3 2.07055 0.00001 0.00000 0.00000 0.00000 2.07055 R4 2.06927 0.00001 0.00006 0.00001 0.00008 2.06935 R5 2.63636 -0.00001 -0.00004 0.00006 0.00002 2.63638 R6 2.74544 -0.00005 -0.00019 -0.00003 -0.00022 2.74522 R7 2.67202 -0.00001 -0.00003 -0.00002 -0.00005 2.67197 R8 2.67315 0.00003 -0.00001 0.00005 0.00005 2.67320 R9 2.63320 -0.00002 0.00000 0.00001 0.00001 2.63321 R10 2.04724 -0.00001 -0.00002 0.00000 -0.00002 2.04722 R11 2.63492 -0.00003 -0.00002 -0.00004 -0.00006 2.63486 R12 2.05512 0.00000 0.00000 -0.00001 -0.00001 2.05511 R13 2.63735 -0.00002 -0.00003 0.00000 -0.00002 2.63732 R14 2.05212 0.00000 0.00001 -0.00002 0.00000 2.05212 R15 2.63084 -0.00005 0.00001 -0.00008 -0.00007 2.63077 R16 2.05508 0.00000 0.00000 -0.00001 0.00000 2.05508 R17 2.04769 -0.00002 -0.00003 -0.00002 -0.00006 2.04763 R18 2.06462 0.00002 0.00003 0.00002 0.00005 2.06467 R19 2.08209 0.00003 -0.00006 0.00015 0.00009 2.08218 R20 2.07310 -0.00002 0.00005 -0.00008 -0.00003 2.07306 R21 2.07257 -0.00004 0.00010 -0.00019 -0.00009 2.07248 R22 2.06871 0.00002 -0.00004 0.00007 0.00003 2.06874 R23 2.07109 0.00000 -0.00003 0.00001 -0.00001 2.07108 A1 2.00432 -0.00004 0.00014 -0.00021 -0.00007 2.00425 A2 1.87065 -0.00001 0.00019 -0.00029 -0.00010 1.87055 A3 1.90130 0.00002 -0.00001 0.00026 0.00025 1.90155 A4 1.91329 0.00004 -0.00013 0.00027 0.00014 1.91343 A5 1.92327 0.00000 -0.00023 0.00008 -0.00015 1.92312 A6 1.84353 -0.00001 0.00004 -0.00011 -0.00007 1.84346 A7 2.10898 0.00004 0.00006 0.00020 0.00028 2.10926 A8 2.04092 -0.00008 0.00038 -0.00016 0.00024 2.04116 A9 2.07650 0.00004 0.00018 0.00012 0.00031 2.07682 A10 2.11104 0.00001 0.00006 0.00007 0.00013 2.11117 A11 2.12830 -0.00001 -0.00001 -0.00011 -0.00013 2.12818 A12 2.04368 -0.00001 -0.00004 0.00004 -0.00001 2.04367 A13 2.11345 -0.00002 0.00003 -0.00009 -0.00006 2.11339 A14 2.10000 0.00001 0.00008 0.00004 0.00012 2.10012 A15 2.06973 0.00001 -0.00011 0.00005 -0.00006 2.06967 A16 2.11562 0.00002 0.00002 0.00005 0.00007 2.11568 A17 2.07204 -0.00001 -0.00002 0.00000 -0.00002 2.07202 A18 2.09551 -0.00001 0.00000 -0.00005 -0.00005 2.09547 A19 2.06413 0.00000 -0.00004 0.00002 -0.00001 2.06412 A20 2.10985 0.00000 0.00003 -0.00002 0.00001 2.10987 A21 2.10918 0.00000 0.00000 0.00000 0.00000 2.10918 A22 2.11646 0.00000 0.00002 -0.00004 -0.00003 2.11644 A23 2.09501 -0.00001 -0.00002 0.00000 -0.00002 2.09499 A24 2.07170 0.00001 0.00000 0.00005 0.00005 2.07175 A25 2.11284 0.00001 0.00002 0.00002 0.00004 2.11288 A26 2.10309 -0.00001 0.00009 -0.00015 -0.00005 2.10304 A27 2.06725 0.00001 -0.00011 0.00013 0.00002 2.06727 A28 1.90078 0.00001 0.00014 0.00004 0.00018 1.90096 A29 1.97583 0.00001 -0.00012 0.00033 0.00021 1.97604 A30 1.93825 -0.00001 -0.00006 -0.00015 -0.00022 1.93803 A31 1.88706 -0.00002 -0.00013 -0.00014 -0.00027 1.88679 A32 1.87683 0.00001 0.00011 0.00002 0.00013 1.87696 A33 1.88195 0.00000 0.00007 -0.00011 -0.00003 1.88192 A34 1.92933 0.00002 -0.00013 0.00014 0.00001 1.92934 A35 1.93928 -0.00004 0.00024 -0.00041 -0.00017 1.93911 A36 1.93688 0.00000 -0.00010 0.00016 0.00006 1.93694 A37 1.88869 0.00001 -0.00001 0.00008 0.00007 1.88876 A38 1.88393 0.00000 0.00004 0.00002 0.00006 1.88399 A39 1.88380 0.00001 -0.00004 0.00001 -0.00003 1.88377 D1 1.32383 0.00000 -0.00146 -0.00074 -0.00220 1.32163 D2 -1.45854 -0.00003 -0.00358 -0.00123 -0.00480 -1.46335 D3 -2.82940 0.00002 -0.00139 -0.00075 -0.00214 -2.83154 D4 0.67141 -0.00001 -0.00351 -0.00124 -0.00474 0.66667 D5 -0.84255 0.00001 -0.00125 -0.00089 -0.00215 -0.84470 D6 2.65826 -0.00002 -0.00337 -0.00138 -0.00475 2.65351 D7 -3.13565 0.00000 0.00036 0.00016 0.00052 -3.13513 D8 -1.03836 0.00001 0.00042 0.00009 0.00051 -1.03786 D9 1.05779 -0.00001 0.00047 -0.00006 0.00041 1.05819 D10 1.04085 0.00001 0.00011 0.00048 0.00059 1.04144 D11 3.13814 0.00001 0.00017 0.00041 0.00058 3.13872 D12 -1.04890 0.00000 0.00021 0.00026 0.00048 -1.04842 D13 -0.98094 0.00000 0.00027 0.00041 0.00068 -0.98026 D14 1.11635 0.00000 0.00033 0.00034 0.00066 1.11701 D15 -3.07068 -0.00001 0.00037 0.00019 0.00056 -3.07012 D16 -2.93629 0.00002 0.00056 0.00170 0.00226 -2.93404 D17 0.22544 0.00003 0.00040 0.00191 0.00231 0.22776 D18 -0.16109 0.00002 0.00275 0.00214 0.00489 -0.15620 D19 3.00065 0.00003 0.00259 0.00236 0.00495 3.00560 D20 -0.35511 0.00002 0.00130 -0.00147 -0.00017 -0.35528 D21 1.74454 0.00001 0.00116 -0.00141 -0.00025 1.74429 D22 -2.41869 0.00001 0.00112 -0.00143 -0.00031 -2.41900 D23 3.13876 -0.00001 -0.00074 -0.00197 -0.00271 3.13605 D24 -1.04478 -0.00001 -0.00088 -0.00191 -0.00279 -1.04757 D25 1.07518 -0.00002 -0.00092 -0.00193 -0.00285 1.07233 D26 -3.10231 0.00001 -0.00060 0.00063 0.00002 -3.10229 D27 0.03668 0.00002 -0.00057 0.00104 0.00047 0.03715 D28 0.02008 0.00001 -0.00045 0.00042 -0.00003 0.02005 D29 -3.12411 0.00002 -0.00042 0.00083 0.00041 -3.12370 D30 3.10263 -0.00002 0.00064 -0.00066 -0.00001 3.10262 D31 -0.04091 -0.00001 0.00071 -0.00033 0.00038 -0.04053 D32 -0.01956 -0.00001 0.00049 -0.00045 0.00004 -0.01952 D33 3.12009 -0.00001 0.00055 -0.00012 0.00043 3.12052 D34 -0.00915 0.00000 0.00016 -0.00015 0.00001 -0.00914 D35 3.13732 0.00000 0.00005 -0.00001 0.00004 3.13736 D36 3.13500 -0.00001 0.00013 -0.00056 -0.00043 3.13457 D37 -0.00172 -0.00001 0.00002 -0.00041 -0.00039 -0.00211 D38 -0.00309 0.00000 0.00012 -0.00011 0.00001 -0.00308 D39 -3.13713 -0.00001 0.00014 -0.00013 0.00001 -3.13712 D40 3.13356 -0.00001 0.00023 -0.00025 -0.00002 3.13353 D41 -0.00048 -0.00001 0.00025 -0.00028 -0.00003 -0.00050 D42 0.00361 0.00000 -0.00008 0.00008 0.00000 0.00361 D43 -3.13220 0.00000 -0.00022 0.00009 -0.00013 -3.13234 D44 3.13765 0.00001 -0.00010 0.00010 0.00000 3.13765 D45 0.00184 0.00001 -0.00024 0.00011 -0.00013 0.00170 D46 0.00809 0.00001 -0.00023 0.00021 -0.00002 0.00807 D47 -3.13159 0.00000 -0.00029 -0.00011 -0.00041 -3.13200 D48 -3.13920 0.00000 -0.00009 0.00020 0.00011 -3.13910 D49 0.00430 0.00000 -0.00015 -0.00012 -0.00028 0.00402 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009853 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-4.456822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285776 0.394877 -0.178349 2 7 0 0.143735 0.866871 1.134451 3 6 0 1.324149 0.398599 1.712107 4 6 0 1.619791 0.653197 3.071158 5 6 0 2.818888 0.226959 3.638741 6 6 0 3.763670 -0.474171 2.890482 7 6 0 3.477794 -0.744732 1.551525 8 6 0 2.285095 -0.325730 0.968459 9 1 0 2.106198 -0.568416 -0.072309 10 1 0 4.190523 -1.297139 0.943638 11 1 0 4.694620 -0.807394 3.339419 12 1 0 3.008289 0.447053 4.686778 13 1 0 0.913295 1.188970 3.693603 14 6 0 -0.874676 1.452024 1.989313 15 1 0 -1.718876 1.765775 1.370761 16 1 0 -1.251641 0.755393 2.755253 17 1 0 -0.492904 2.342444 2.503951 18 6 0 -0.882842 -1.020007 -0.191517 19 1 0 -1.174614 -1.305135 -1.209524 20 1 0 -0.160730 -1.755979 0.176363 21 1 0 -1.774465 -1.075562 0.443362 22 1 0 -1.026161 1.110365 -0.553100 23 1 0 0.559554 0.454776 -0.871867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459692 0.000000 3 C 2.483082 1.395113 0.000000 4 C 3.775872 2.444428 1.413946 0.000000 5 C 4.923141 3.719865 2.444509 1.393436 0.000000 6 C 5.154705 4.240986 2.846324 2.428955 1.394306 7 C 4.296003 3.726549 2.443600 2.777709 2.394747 8 C 2.905826 2.456679 1.414596 2.412938 2.778634 9 H 2.580837 2.714329 2.175054 3.407391 3.861663 10 H 4.915183 4.593020 3.417919 3.865076 3.386420 11 H 6.214861 5.326875 3.932256 3.414654 2.162834 12 H 5.875632 4.582678 3.418676 2.140245 1.087518 13 H 4.130420 2.691697 2.172513 1.083341 2.135359 14 C 2.482564 1.452706 2.453849 2.833880 4.226560 15 H 2.516521 2.081632 3.353459 3.908436 5.301225 16 H 3.109484 2.141612 2.801812 2.890564 4.198690 17 H 3.321243 2.111435 2.776190 2.763830 4.090353 18 C 1.535759 2.524353 3.241455 4.439350 5.470704 19 H 2.177933 3.456859 4.205050 5.474303 6.465373 20 H 2.183493 2.808909 3.034070 4.165839 4.979782 21 H 2.182867 2.816051 3.658452 4.627622 5.745076 22 H 1.095687 2.067794 3.340917 4.510577 5.756417 23 H 1.095052 2.089985 2.695307 4.087899 5.049958 6 7 8 9 10 6 C 0.000000 7 C 1.395612 0.000000 8 C 2.429484 1.392143 0.000000 9 H 3.396207 2.132886 1.083559 0.000000 10 H 2.156312 1.087503 2.138903 2.430554 0.000000 11 H 1.085933 2.163598 3.414566 4.289164 2.496744 12 H 2.155443 3.386827 3.866018 4.949127 4.295460 13 H 3.396422 3.860616 3.406253 4.323600 4.948057 14 C 5.102605 4.895037 3.766524 4.149467 5.857266 15 H 6.114345 5.774141 4.535198 4.707663 6.669698 16 H 5.165603 5.105575 4.107306 4.585048 6.091961 17 H 5.118706 5.119006 4.146585 4.676063 6.133158 18 C 5.602386 4.704160 3.444327 3.025311 5.206190 19 H 6.472032 5.438965 4.203859 3.549611 5.781078 20 H 4.940687 4.019023 2.941953 2.571207 4.442144 21 H 6.084488 5.378076 4.161490 3.947488 5.990029 22 H 6.108313 5.306264 3.916877 3.586243 5.937178 23 H 5.028377 3.978414 2.640735 2.019486 4.421448 11 12 13 14 15 11 H 0.000000 12 H 2.496542 0.000000 13 H 4.290610 2.434304 0.000000 14 C 6.159936 4.833601 2.484077 0.000000 15 H 7.185384 5.922928 3.557615 1.092575 0.000000 16 H 6.175886 4.687522 2.399049 1.101845 1.776513 17 H 6.126164 4.540440 2.173286 1.097018 1.766260 18 C 6.604604 6.410220 4.816621 3.296516 3.301551 19 H 7.442347 7.438630 5.883925 4.233727 4.047787 20 H 5.871895 5.936318 4.711393 3.753370 4.032016 21 H 7.092821 6.572645 4.787089 3.096494 2.989374 22 H 7.180309 6.646283 4.669277 2.569736 2.147244 23 H 6.035460 6.074117 4.637639 3.352293 3.455335 16 17 18 19 20 16 H 0.000000 17 H 1.776953 0.000000 18 C 3.459987 4.327086 0.000000 19 H 4.468912 5.249710 1.096708 0.000000 20 H 3.761350 4.724942 1.094731 1.775361 0.000000 21 H 2.995093 4.191801 1.095969 1.773290 1.771552 22 H 3.334973 3.338854 2.165587 2.507503 3.081723 23 H 4.065317 4.008380 2.172181 2.493720 2.550497 21 22 23 21 H 0.000000 22 H 2.516183 0.000000 23 H 3.085354 1.745251 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.191567 -0.586040 0.492553 2 7 0 1.202254 0.482851 0.395429 3 6 0 -0.147147 0.192497 0.192572 4 6 0 -1.066871 1.210574 -0.149289 5 6 0 -2.422996 0.931798 -0.307000 6 6 0 -2.918725 -0.361187 -0.144110 7 6 0 -2.019149 -1.378049 0.179135 8 6 0 -0.661322 -1.116960 0.341001 9 1 0 -0.002298 -1.942319 0.583011 10 1 0 -2.373321 -2.398609 0.304363 11 1 0 -3.976028 -0.573109 -0.272363 12 1 0 -3.096920 1.744957 -0.566411 13 1 0 -0.727072 2.229251 -0.292331 14 6 0 1.695287 1.807945 0.061665 15 1 0 2.762854 1.856310 0.289003 16 1 0 1.559315 2.067205 -1.000576 17 1 0 1.194211 2.577382 0.661947 18 6 0 2.569968 -1.238244 -0.845355 19 1 0 3.309758 -2.032913 -0.690495 20 1 0 1.692984 -1.677140 -1.331879 21 1 0 3.003708 -0.502237 -1.531876 22 1 0 3.085664 -0.157930 0.959291 23 1 0 1.827691 -1.344798 1.193282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5095923 0.9388488 0.7370891 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1057477036 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000068 0.000118 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.530454702 A.U. after 8 cycles NFock= 8 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 0.000005747 0.000058319 0.000009727 2 7 0.000045471 -0.000066510 0.000025590 3 6 -0.000056527 0.000042665 -0.000013458 4 6 0.000002596 0.000018233 0.000022569 5 6 0.000011847 -0.000003715 -0.000025561 6 6 -0.000010489 -0.000010351 0.000013919 7 6 -0.000024729 0.000018529 -0.000016534 8 6 0.000043164 -0.000016918 -0.000013384 9 1 -0.000025971 -0.000005018 -0.000005504 10 1 -0.000000765 -0.000002084 -0.000002753 11 1 0.000005007 0.000013266 -0.000006556 12 1 0.000001701 -0.000007405 0.000002145 13 1 -0.000017889 -0.000024688 -0.000000326 14 6 0.000021919 0.000036721 -0.000016403 15 1 0.000001554 -0.000005794 0.000000855 16 1 -0.000005863 -0.000014692 0.000014421 17 1 -0.000000023 -0.000009028 0.000017828 18 6 -0.000038100 -0.000043569 -0.000023807 19 1 0.000003310 0.000001354 0.000010561 20 1 0.000015501 0.000016522 0.000007187 21 1 0.000004276 0.000011378 0.000006291 22 1 0.000011393 0.000000561 0.000001209 23 1 0.000006867 -0.000007778 -0.000008016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066510 RMS 0.000021388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089786 RMS 0.000014014 Search for a local minimum. Step number 26 out of a maximum of 121 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 20 21 22 23 24 25 26 DE= -4.22D-07 DEPred=-4.46D-07 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.30D-02 DXMaxT set to 2.23D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00275 0.00338 0.00698 0.01829 Eigenvalues --- 0.02598 0.02760 0.02818 0.02857 0.02864 Eigenvalues --- 0.02869 0.02871 0.02881 0.03172 0.04373 Eigenvalues --- 0.05464 0.05536 0.05592 0.07228 0.07711 Eigenvalues --- 0.10412 0.13624 0.15437 0.15795 0.15959 Eigenvalues --- 0.15976 0.16001 0.16006 0.16092 0.16156 Eigenvalues --- 0.16417 0.16522 0.16830 0.21330 0.22013 Eigenvalues --- 0.22621 0.24093 0.25592 0.26988 0.29427 Eigenvalues --- 0.31723 0.32037 0.32074 0.32210 0.32255 Eigenvalues --- 0.32427 0.32710 0.32926 0.33158 0.33223 Eigenvalues --- 0.33242 0.33287 0.33972 0.36435 0.40955 Eigenvalues --- 0.43884 0.44884 0.50620 0.53100 0.56366 Eigenvalues --- 0.57003 0.58591 0.64614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.49218616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31447 -0.20904 -0.29693 0.12857 0.06293 Iteration 1 RMS(Cart)= 0.00106733 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75842 -0.00001 -0.00016 0.00009 -0.00008 2.75834 R2 2.90216 0.00002 0.00016 -0.00005 0.00010 2.90227 R3 2.07055 -0.00001 0.00001 -0.00001 -0.00001 2.07054 R4 2.06935 0.00001 0.00002 0.00000 0.00001 2.06936 R5 2.63638 -0.00009 -0.00013 0.00003 -0.00010 2.63628 R6 2.74522 0.00000 -0.00010 0.00001 -0.00009 2.74513 R7 2.67197 0.00000 0.00001 -0.00002 -0.00001 2.67197 R8 2.67320 0.00001 0.00002 0.00002 0.00004 2.67324 R9 2.63321 -0.00001 0.00000 0.00001 0.00001 2.63322 R10 2.04722 0.00000 0.00001 -0.00002 -0.00001 2.04721 R11 2.63486 -0.00001 0.00000 -0.00003 -0.00003 2.63482 R12 2.05511 0.00000 0.00000 0.00001 0.00001 2.05512 R13 2.63732 0.00001 0.00001 0.00002 0.00003 2.63735 R14 2.05212 0.00000 -0.00001 0.00000 0.00000 2.05211 R15 2.63077 -0.00003 -0.00003 -0.00004 -0.00006 2.63070 R16 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R17 2.04763 0.00001 0.00001 0.00000 0.00001 2.04764 R18 2.06467 0.00000 -0.00002 0.00003 0.00001 2.06467 R19 2.08218 0.00002 0.00006 0.00002 0.00008 2.08226 R20 2.07306 0.00000 0.00002 -0.00003 -0.00001 2.07306 R21 2.07248 -0.00001 -0.00006 0.00002 -0.00004 2.07244 R22 2.06874 0.00000 0.00001 0.00001 0.00002 2.06876 R23 2.07108 0.00000 0.00001 -0.00003 -0.00002 2.07106 A1 2.00425 -0.00004 -0.00007 -0.00013 -0.00019 2.00406 A2 1.87055 0.00001 -0.00003 0.00016 0.00014 1.87069 A3 1.90155 0.00002 0.00014 0.00002 0.00016 1.90171 A4 1.91343 0.00002 0.00008 0.00006 0.00014 1.91357 A5 1.92312 0.00000 -0.00007 -0.00013 -0.00020 1.92292 A6 1.84346 -0.00001 -0.00006 0.00003 -0.00003 1.84343 A7 2.10926 -0.00001 0.00014 -0.00005 0.00009 2.10936 A8 2.04116 0.00002 0.00030 -0.00016 0.00015 2.04131 A9 2.07682 0.00000 0.00001 0.00003 0.00004 2.07686 A10 2.11117 0.00001 -0.00001 0.00009 0.00007 2.11124 A11 2.12818 -0.00003 -0.00004 -0.00009 -0.00013 2.12805 A12 2.04367 0.00002 0.00006 0.00000 0.00006 2.04373 A13 2.11339 -0.00002 -0.00006 -0.00001 -0.00007 2.11332 A14 2.10012 0.00000 0.00001 -0.00001 -0.00001 2.10011 A15 2.06967 0.00002 0.00006 0.00002 0.00008 2.06975 A16 2.11568 0.00000 0.00002 0.00000 0.00002 2.11570 A17 2.07202 0.00000 0.00000 0.00001 0.00001 2.07204 A18 2.09547 0.00000 -0.00002 -0.00001 -0.00003 2.09544 A19 2.06412 0.00001 0.00002 0.00001 0.00003 2.06415 A20 2.10987 -0.00001 -0.00001 -0.00001 -0.00003 2.10984 A21 2.10918 0.00000 -0.00001 0.00001 0.00000 2.10918 A22 2.11644 0.00000 -0.00001 -0.00001 -0.00002 2.11642 A23 2.09499 0.00000 0.00000 -0.00001 -0.00002 2.09497 A24 2.07175 0.00000 0.00001 0.00002 0.00003 2.07178 A25 2.11288 -0.00001 -0.00003 0.00000 -0.00002 2.11286 A26 2.10304 -0.00001 -0.00005 -0.00006 -0.00011 2.10292 A27 2.06727 0.00002 0.00008 0.00006 0.00014 2.06740 A28 1.90096 -0.00001 0.00006 -0.00003 0.00003 1.90099 A29 1.97604 0.00000 0.00005 0.00000 0.00005 1.97609 A30 1.93803 0.00001 0.00000 -0.00003 -0.00003 1.93800 A31 1.88679 0.00000 -0.00010 0.00003 -0.00007 1.88672 A32 1.87696 0.00001 0.00006 0.00003 0.00008 1.87704 A33 1.88192 -0.00001 -0.00008 0.00001 -0.00007 1.88185 A34 1.92934 0.00002 0.00008 0.00005 0.00014 1.92948 A35 1.93911 -0.00003 -0.00024 -0.00009 -0.00034 1.93877 A36 1.93694 -0.00001 0.00008 -0.00014 -0.00006 1.93689 A37 1.88876 0.00001 0.00007 0.00004 0.00011 1.88887 A38 1.88399 0.00001 0.00001 0.00010 0.00011 1.88410 A39 1.88377 0.00002 0.00000 0.00005 0.00005 1.88382 D1 1.32163 0.00000 0.00029 -0.00038 -0.00009 1.32154 D2 -1.46335 0.00000 -0.00116 0.00020 -0.00096 -1.46431 D3 -2.83154 0.00001 0.00033 -0.00026 0.00007 -2.83148 D4 0.66667 0.00000 -0.00112 0.00031 -0.00080 0.66586 D5 -0.84470 0.00001 0.00032 -0.00013 0.00019 -0.84452 D6 2.65351 0.00001 -0.00113 0.00044 -0.00069 2.65282 D7 -3.13513 0.00001 0.00024 0.00018 0.00042 -3.13471 D8 -1.03786 0.00001 0.00022 0.00020 0.00042 -1.03744 D9 1.05819 0.00000 0.00011 0.00011 0.00022 1.05841 D10 1.04144 0.00000 0.00025 0.00001 0.00026 1.04171 D11 3.13872 0.00001 0.00024 0.00003 0.00027 3.13898 D12 -1.04842 0.00000 0.00013 -0.00006 0.00007 -1.04835 D13 -0.98026 0.00000 0.00032 0.00001 0.00033 -0.97993 D14 1.11701 0.00000 0.00030 0.00003 0.00033 1.11735 D15 -3.07012 -0.00001 0.00019 -0.00006 0.00013 -3.06999 D16 -2.93404 0.00000 -0.00027 0.00114 0.00088 -2.93316 D17 0.22776 0.00000 -0.00037 0.00117 0.00080 0.22855 D18 -0.15620 0.00001 0.00127 0.00052 0.00179 -0.15441 D19 3.00560 0.00001 0.00116 0.00055 0.00171 3.00731 D20 -0.35528 0.00000 0.00087 -0.00184 -0.00097 -0.35625 D21 1.74429 0.00000 0.00083 -0.00183 -0.00101 1.74328 D22 -2.41900 -0.00001 0.00076 -0.00184 -0.00108 -2.42007 D23 3.13605 0.00000 -0.00058 -0.00126 -0.00184 3.13421 D24 -1.04757 -0.00001 -0.00062 -0.00125 -0.00187 -1.04944 D25 1.07233 -0.00001 -0.00068 -0.00126 -0.00194 1.07039 D26 -3.10229 0.00001 -0.00001 0.00037 0.00036 -3.10193 D27 0.03715 0.00002 0.00017 0.00060 0.00077 0.03792 D28 0.02005 0.00001 0.00009 0.00035 0.00044 0.02048 D29 -3.12370 0.00002 0.00027 0.00058 0.00085 -3.12285 D30 3.10262 -0.00001 -0.00004 -0.00032 -0.00035 3.10226 D31 -0.04053 -0.00001 0.00005 -0.00033 -0.00028 -0.04081 D32 -0.01952 -0.00001 -0.00014 -0.00029 -0.00043 -0.01995 D33 3.12052 -0.00001 -0.00006 -0.00030 -0.00036 3.12016 D34 -0.00914 0.00000 0.00000 -0.00013 -0.00014 -0.00928 D35 3.13736 0.00000 0.00002 -0.00004 -0.00001 3.13735 D36 3.13457 -0.00001 -0.00018 -0.00036 -0.00054 3.13403 D37 -0.00211 -0.00001 -0.00015 -0.00027 -0.00041 -0.00253 D38 -0.00308 0.00000 -0.00004 -0.00015 -0.00019 -0.00327 D39 -3.13712 -0.00001 -0.00003 -0.00015 -0.00018 -3.13730 D40 3.13353 -0.00001 -0.00007 -0.00024 -0.00031 3.13323 D41 -0.00050 -0.00001 -0.00006 -0.00025 -0.00030 -0.00081 D42 0.00361 0.00000 -0.00001 0.00020 0.00019 0.00380 D43 -3.13234 0.00000 0.00003 0.00018 0.00021 -3.13213 D44 3.13765 0.00001 -0.00002 0.00020 0.00019 3.13784 D45 0.00170 0.00001 0.00002 0.00018 0.00020 0.00191 D46 0.00807 0.00000 0.00010 0.00003 0.00012 0.00819 D47 -3.13200 0.00000 0.00002 0.00004 0.00005 -3.13195 D48 -3.13910 0.00000 0.00006 0.00004 0.00011 -3.13899 D49 0.00402 0.00000 -0.00002 0.00006 0.00004 0.00406 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004545 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-9.547369D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285947 0.394479 -0.178295 2 7 0 0.143658 0.866566 1.134395 3 6 0 1.323994 0.398349 1.712128 4 6 0 1.619213 0.652194 3.071409 5 6 0 2.818510 0.226298 3.638839 6 6 0 3.763764 -0.473829 2.890266 7 6 0 3.478116 -0.743969 1.551162 8 6 0 2.285270 -0.325319 0.968224 9 1 0 2.106397 -0.567623 -0.072645 10 1 0 4.191168 -1.295777 0.943109 11 1 0 4.694924 -0.806625 3.339081 12 1 0 3.007657 0.445756 4.687058 13 1 0 0.912088 1.186745 3.694181 14 6 0 -0.874260 1.452937 1.988928 15 1 0 -1.717700 1.768179 1.370091 16 1 0 -1.252724 0.756616 2.754472 17 1 0 -0.491348 2.342538 2.504125 18 6 0 -0.883003 -1.020472 -0.191008 19 1 0 -1.174575 -1.306162 -1.208893 20 1 0 -0.160708 -1.756011 0.177407 21 1 0 -1.774642 -1.075769 0.443855 22 1 0 -1.026247 1.109946 -0.553243 23 1 0 0.559311 0.453988 -0.871947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459652 0.000000 3 C 2.483068 1.395061 0.000000 4 C 3.775796 2.444431 1.413944 0.000000 5 C 4.923053 3.719814 2.444462 1.393441 0.000000 6 C 5.154628 4.240861 2.846257 2.428958 1.394289 7 C 4.295958 3.726409 2.443572 2.777759 2.394763 8 C 2.905817 2.456563 1.414617 2.412996 2.778634 9 H 2.580720 2.714072 2.175011 3.407401 3.861674 10 H 4.915188 4.592891 3.417914 3.865126 3.386422 11 H 6.214794 5.326746 3.932188 3.414644 2.162801 12 H 5.875552 4.582683 3.418651 2.140260 1.087521 13 H 4.130260 2.691747 2.172503 1.083335 2.135408 14 C 2.482600 1.452658 2.453792 2.833790 4.226512 15 H 2.516837 2.081613 3.353405 3.908311 5.301115 16 H 3.109167 2.141640 2.802555 2.891259 4.199797 17 H 3.321520 2.111370 2.775355 2.762887 4.089158 18 C 1.535814 2.524211 3.241267 4.438723 5.470224 19 H 2.178067 3.456804 4.204828 5.473701 6.464803 20 H 2.183304 2.808269 3.033311 4.164471 4.978634 21 H 2.182868 2.815917 3.658290 4.626894 5.744593 22 H 1.095683 2.067857 3.340944 4.510665 5.756435 23 H 1.095060 2.090071 2.695419 4.088122 5.050051 6 7 8 9 10 6 C 0.000000 7 C 1.395625 0.000000 8 C 2.429453 1.392108 0.000000 9 H 3.396248 2.132946 1.083566 0.000000 10 H 2.156314 1.087503 2.138894 2.430685 0.000000 11 H 1.085931 2.163609 3.414535 4.289227 2.496742 12 H 2.155411 3.386830 3.866022 4.949139 4.295438 13 H 3.396445 3.860659 3.406289 4.323559 4.948098 14 C 5.102559 4.895019 3.766519 4.149345 5.857280 15 H 6.114244 5.774095 4.535196 4.707566 6.669697 16 H 5.166971 5.106913 4.108365 4.585836 6.093383 17 H 5.117324 5.117744 4.145607 4.675153 6.131888 18 C 5.602277 4.704356 3.444562 3.025821 5.206651 19 H 6.471714 5.438888 4.203858 3.549829 5.781213 20 H 4.940149 4.019014 2.941952 2.571879 4.442627 21 H 6.084505 5.378446 4.161853 3.948094 5.990704 22 H 6.108216 5.306110 3.916758 3.585899 5.937001 23 H 5.028281 3.978188 2.640546 2.018923 4.421141 11 12 13 14 15 11 H 0.000000 12 H 2.496471 0.000000 13 H 4.290625 2.434394 0.000000 14 C 6.159898 4.833591 2.483906 0.000000 15 H 7.185282 5.922843 3.557421 1.092578 0.000000 16 H 6.177379 4.688536 2.398849 1.101887 1.776505 17 H 6.124687 4.539385 2.172953 1.097014 1.766312 18 C 6.604583 6.409569 4.815480 3.296960 3.303078 19 H 7.442085 7.437911 5.882932 4.234251 4.049410 20 H 5.871514 5.934919 4.709395 3.753413 4.033192 21 H 7.092958 6.571924 4.785614 3.097142 2.991521 22 H 7.180196 6.646373 4.669438 2.569703 2.147229 23 H 6.035329 6.074290 4.637986 3.352258 3.455230 16 17 18 19 20 16 H 0.000000 17 H 1.776941 0.000000 18 C 3.459853 4.327467 0.000000 19 H 4.468716 5.250363 1.096688 0.000000 20 H 3.761257 4.724515 1.094740 1.775421 0.000000 21 H 2.994826 4.192419 1.095960 1.773340 1.771583 22 H 3.334233 3.339595 2.165737 2.507880 3.081674 23 H 4.065214 4.008537 2.172090 2.493596 2.550228 21 22 23 21 H 0.000000 22 H 2.516277 0.000000 23 H 3.085259 1.745235 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.191560 -0.586337 0.492187 2 7 0 1.202295 0.482567 0.395331 3 6 0 -0.147084 0.192432 0.192367 4 6 0 -1.066568 1.210465 -0.150259 5 6 0 -2.422762 0.931811 -0.307633 6 6 0 -2.918714 -0.360951 -0.143806 7 6 0 -2.019285 -1.377838 0.179827 8 6 0 -0.661424 -1.116916 0.341377 9 1 0 -0.002387 -1.942193 0.583663 10 1 0 -2.373653 -2.398265 0.305586 11 1 0 -3.976100 -0.572701 -0.271647 12 1 0 -3.096568 1.744879 -0.567647 13 1 0 -0.726454 2.228860 -0.294518 14 6 0 1.695281 1.808002 0.063064 15 1 0 2.762483 1.856706 0.292048 16 1 0 1.560873 2.067846 -0.999278 17 1 0 1.192886 2.576888 0.662943 18 6 0 2.569723 -1.238108 -0.846062 19 1 0 3.309174 -2.033162 -0.691709 20 1 0 1.692344 -1.676312 -1.332519 21 1 0 3.003575 -0.501885 -1.532266 22 1 0 3.085690 -0.158522 0.959121 23 1 0 1.827709 -1.345471 1.192532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5094382 0.9388598 0.7371474 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1100572190 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000004 0.000029 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.530454806 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 -0.000006939 0.000011756 -0.000019797 2 7 0.000040202 -0.000018451 0.000024885 3 6 -0.000040090 0.000017572 -0.000021104 4 6 0.000005018 0.000004927 0.000010463 5 6 0.000005932 -0.000002340 -0.000011198 6 6 -0.000001661 -0.000009566 0.000007524 7 6 -0.000009651 0.000008281 -0.000008749 8 6 0.000022066 -0.000002507 -0.000010256 9 1 -0.000008084 -0.000005780 0.000000384 10 1 -0.000000687 -0.000000829 -0.000003851 11 1 0.000003862 0.000007272 -0.000006253 12 1 0.000000372 -0.000005295 0.000000425 13 1 -0.000006121 -0.000010686 0.000000818 14 6 -0.000009319 0.000011037 0.000005917 15 1 0.000002632 -0.000002029 -0.000001018 16 1 -0.000000107 -0.000004218 0.000003657 17 1 0.000000366 -0.000007571 0.000006556 18 6 -0.000012094 -0.000006599 0.000003264 19 1 0.000001107 0.000000746 0.000002766 20 1 -0.000000488 0.000003665 -0.000002135 21 1 -0.000001153 0.000002998 0.000004374 22 1 0.000006106 -0.000000294 0.000011889 23 1 0.000008732 0.000007909 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040202 RMS 0.000010898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044613 RMS 0.000006293 Search for a local minimum. Step number 27 out of a maximum of 121 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 20 21 22 23 24 25 26 27 DE= -1.03D-07 DEPred=-9.55D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.27D-03 DXMaxT set to 2.23D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00063 0.00278 0.00374 0.00614 0.01749 Eigenvalues --- 0.02116 0.02760 0.02812 0.02848 0.02861 Eigenvalues --- 0.02866 0.02871 0.02880 0.03165 0.04465 Eigenvalues --- 0.05463 0.05533 0.05591 0.07231 0.07678 Eigenvalues --- 0.10580 0.13726 0.15434 0.15683 0.15829 Eigenvalues --- 0.15992 0.16001 0.16023 0.16123 0.16171 Eigenvalues --- 0.16298 0.16659 0.16888 0.21430 0.22023 Eigenvalues --- 0.22635 0.23974 0.24916 0.27837 0.29670 Eigenvalues --- 0.31664 0.32076 0.32105 0.32209 0.32267 Eigenvalues --- 0.32433 0.32678 0.32903 0.33152 0.33215 Eigenvalues --- 0.33238 0.33266 0.33976 0.36680 0.41278 Eigenvalues --- 0.42782 0.44893 0.50754 0.53088 0.56309 Eigenvalues --- 0.56823 0.58528 0.63407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.03547265D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54252 -0.62417 0.01828 0.08784 -0.02447 Iteration 1 RMS(Cart)= 0.00058377 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75834 0.00000 -0.00001 0.00002 0.00001 2.75835 R2 2.90227 0.00001 0.00004 0.00002 0.00006 2.90233 R3 2.07054 -0.00001 -0.00001 -0.00002 -0.00003 2.07051 R4 2.06936 0.00001 -0.00001 0.00001 0.00001 2.06937 R5 2.63628 -0.00004 -0.00006 -0.00002 -0.00008 2.63620 R6 2.74513 0.00001 0.00000 0.00002 0.00002 2.74514 R7 2.67197 0.00000 0.00002 0.00000 0.00002 2.67198 R8 2.67324 0.00001 0.00002 0.00002 0.00004 2.67328 R9 2.63322 0.00000 -0.00001 0.00001 0.00000 2.63322 R10 2.04721 0.00000 -0.00001 0.00000 0.00000 2.04720 R11 2.63482 0.00000 -0.00001 0.00000 -0.00001 2.63481 R12 2.05512 0.00000 0.00001 0.00000 0.00000 2.05512 R13 2.63735 0.00001 0.00000 0.00001 0.00002 2.63737 R14 2.05211 0.00000 0.00000 0.00000 -0.00001 2.05211 R15 2.63070 -0.00001 -0.00003 0.00000 -0.00003 2.63068 R16 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R17 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R18 2.06467 0.00000 0.00001 -0.00001 0.00000 2.06467 R19 2.08226 0.00000 0.00003 -0.00001 0.00002 2.08229 R20 2.07306 0.00000 -0.00001 -0.00002 -0.00003 2.07303 R21 2.07244 0.00000 -0.00002 0.00000 -0.00002 2.07242 R22 2.06876 0.00000 0.00001 -0.00001 0.00000 2.06876 R23 2.07106 0.00000 -0.00001 0.00001 0.00000 2.07106 A1 2.00406 -0.00002 -0.00013 0.00000 -0.00013 2.00393 A2 1.87069 0.00000 0.00008 -0.00014 -0.00006 1.87063 A3 1.90171 0.00000 0.00003 -0.00002 0.00001 1.90171 A4 1.91357 0.00001 0.00008 -0.00001 0.00007 1.91364 A5 1.92292 0.00001 -0.00005 0.00014 0.00009 1.92301 A6 1.84343 0.00000 0.00001 0.00002 0.00003 1.84347 A7 2.10936 0.00000 0.00007 -0.00004 0.00002 2.10938 A8 2.04131 -0.00001 -0.00006 -0.00005 -0.00011 2.04120 A9 2.07686 0.00001 0.00005 0.00002 0.00006 2.07692 A10 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A11 2.12805 0.00000 -0.00001 0.00001 0.00000 2.12805 A12 2.04373 0.00000 0.00001 -0.00001 0.00000 2.04373 A13 2.11332 0.00000 -0.00002 0.00001 -0.00002 2.11330 A14 2.10011 0.00000 -0.00002 0.00000 -0.00002 2.10009 A15 2.06975 0.00001 0.00005 -0.00001 0.00004 2.06979 A16 2.11570 0.00000 0.00001 0.00000 0.00002 2.11572 A17 2.07204 0.00000 0.00000 -0.00001 -0.00001 2.07203 A18 2.09544 0.00000 -0.00002 0.00001 -0.00001 2.09543 A19 2.06415 0.00000 0.00000 -0.00001 0.00000 2.06414 A20 2.10984 0.00000 -0.00001 0.00001 0.00000 2.10983 A21 2.10918 0.00000 0.00001 0.00000 0.00001 2.10918 A22 2.11642 0.00000 0.00000 0.00000 0.00001 2.11643 A23 2.09497 0.00000 -0.00001 0.00000 -0.00001 2.09496 A24 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A25 2.11286 0.00000 -0.00001 0.00000 -0.00001 2.11285 A26 2.10292 0.00000 -0.00004 0.00002 -0.00002 2.10290 A27 2.06740 0.00000 0.00005 -0.00002 0.00003 2.06744 A28 1.90099 -0.00001 -0.00001 -0.00003 -0.00004 1.90094 A29 1.97609 0.00000 -0.00002 0.00007 0.00005 1.97614 A30 1.93800 0.00000 0.00003 -0.00008 -0.00005 1.93795 A31 1.88672 0.00000 -0.00001 0.00002 0.00001 1.88673 A32 1.87704 0.00000 0.00005 0.00000 0.00005 1.87709 A33 1.88185 0.00000 -0.00003 0.00001 -0.00001 1.88183 A34 1.92948 0.00001 0.00009 -0.00001 0.00008 1.92956 A35 1.93877 0.00000 -0.00015 0.00003 -0.00012 1.93866 A36 1.93689 0.00000 -0.00007 0.00005 -0.00002 1.93687 A37 1.88887 0.00000 0.00005 -0.00004 0.00001 1.88888 A38 1.88410 0.00000 0.00007 -0.00003 0.00004 1.88414 A39 1.88382 0.00000 0.00002 -0.00001 0.00001 1.88383 D1 1.32154 0.00001 0.00038 -0.00001 0.00037 1.32191 D2 -1.46431 0.00000 0.00020 0.00023 0.00043 -1.46388 D3 -2.83148 0.00000 0.00046 -0.00012 0.00033 -2.83114 D4 0.66586 0.00000 0.00027 0.00012 0.00039 0.66625 D5 -0.84452 0.00000 0.00053 -0.00018 0.00034 -0.84417 D6 2.65282 0.00000 0.00035 0.00006 0.00040 2.65322 D7 -3.13471 0.00000 0.00023 -0.00018 0.00005 -3.13466 D8 -1.03744 0.00000 0.00025 -0.00021 0.00004 -1.03740 D9 1.05841 0.00000 0.00013 -0.00017 -0.00003 1.05838 D10 1.04171 0.00001 0.00015 0.00001 0.00017 1.04188 D11 3.13898 0.00001 0.00018 -0.00002 0.00016 3.13914 D12 -1.04835 0.00000 0.00006 0.00002 0.00008 -1.04827 D13 -0.97993 0.00000 0.00012 -0.00009 0.00004 -0.97989 D14 1.11735 0.00000 0.00015 -0.00012 0.00002 1.11737 D15 -3.06999 -0.00001 0.00003 -0.00008 -0.00005 -3.07004 D16 -2.93316 0.00000 0.00001 0.00039 0.00039 -2.93276 D17 0.22855 0.00000 -0.00002 0.00045 0.00044 0.22899 D18 -0.15441 0.00000 0.00017 0.00013 0.00030 -0.15411 D19 3.00731 0.00000 0.00015 0.00019 0.00034 3.00765 D20 -0.35625 0.00000 -0.00008 -0.00083 -0.00090 -0.35716 D21 1.74328 0.00000 -0.00011 -0.00077 -0.00089 1.74239 D22 -2.42007 0.00000 -0.00014 -0.00076 -0.00091 -2.42098 D23 3.13421 0.00000 -0.00026 -0.00058 -0.00084 3.13337 D24 -1.04944 0.00000 -0.00029 -0.00053 -0.00082 -1.05027 D25 1.07039 0.00000 -0.00032 -0.00052 -0.00084 1.06955 D26 -3.10193 0.00001 0.00027 0.00010 0.00036 -3.10157 D27 0.03792 0.00001 0.00039 0.00015 0.00055 0.03847 D28 0.02048 0.00000 0.00029 0.00003 0.00032 0.02081 D29 -3.12285 0.00001 0.00042 0.00009 0.00051 -3.12235 D30 3.10226 -0.00001 -0.00026 -0.00009 -0.00035 3.10191 D31 -0.04081 -0.00001 -0.00031 -0.00013 -0.00045 -0.04126 D32 -0.01995 0.00000 -0.00028 -0.00003 -0.00031 -0.02026 D33 3.12016 -0.00001 -0.00033 -0.00007 -0.00041 3.11975 D34 -0.00928 0.00000 -0.00009 -0.00001 -0.00010 -0.00938 D35 3.13735 0.00000 -0.00003 0.00001 -0.00003 3.13732 D36 3.13403 0.00000 -0.00021 -0.00007 -0.00028 3.13375 D37 -0.00253 0.00000 -0.00016 -0.00005 -0.00021 -0.00274 D38 -0.00327 0.00000 -0.00013 -0.00001 -0.00014 -0.00341 D39 -3.13730 0.00000 -0.00015 -0.00006 -0.00021 -3.13751 D40 3.13323 0.00000 -0.00018 -0.00003 -0.00022 3.13301 D41 -0.00081 0.00000 -0.00020 -0.00008 -0.00029 -0.00109 D42 0.00380 0.00000 0.00013 0.00002 0.00015 0.00395 D43 -3.13213 0.00000 0.00016 0.00004 0.00019 -3.13194 D44 3.13784 0.00000 0.00015 0.00007 0.00022 3.13806 D45 0.00191 0.00000 0.00018 0.00009 0.00026 0.00217 D46 0.00819 0.00000 0.00008 0.00000 0.00008 0.00827 D47 -3.13195 0.00000 0.00013 0.00004 0.00017 -3.13177 D48 -3.13899 0.00000 0.00005 -0.00002 0.00004 -3.13895 D49 0.00406 0.00000 0.00010 0.00003 0.00013 0.00419 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.664864D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285830 0.394335 -0.178373 2 7 0 0.143818 0.866478 1.134288 3 6 0 1.324048 0.398199 1.712083 4 6 0 1.619030 0.651738 3.071481 5 6 0 2.818447 0.226134 3.638878 6 6 0 3.763999 -0.473481 2.890215 7 6 0 3.478460 -0.743569 1.551068 8 6 0 2.285524 -0.325211 0.968141 9 1 0 2.106650 -0.567588 -0.072710 10 1 0 4.191675 -1.295145 0.942995 11 1 0 4.695327 -0.805873 3.338972 12 1 0 3.007418 0.445360 4.687178 13 1 0 0.911539 1.185662 3.694373 14 6 0 -0.874169 1.452954 1.988684 15 1 0 -1.717127 1.768992 1.369599 16 1 0 -1.253396 0.756462 2.753712 17 1 0 -0.490948 2.342038 2.504512 18 6 0 -0.883513 -1.020389 -0.190697 19 1 0 -1.175101 -1.306363 -1.208487 20 1 0 -0.161498 -1.756029 0.178061 21 1 0 -1.775206 -1.075087 0.444142 22 1 0 -1.025768 1.110072 -0.553477 23 1 0 0.559537 0.453349 -0.871939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459656 0.000000 3 C 2.483052 1.395018 0.000000 4 C 3.775751 2.444398 1.413952 0.000000 5 C 4.923031 3.719765 2.444458 1.393442 0.000000 6 C 5.154654 4.240811 2.846257 2.428964 1.394283 7 C 4.296007 3.726365 2.443573 2.777772 2.394763 8 C 2.905874 2.456548 1.414640 2.413024 2.778638 9 H 2.580780 2.714056 2.175016 3.407414 3.861675 10 H 4.915268 4.592859 3.417922 3.865140 3.386418 11 H 6.214832 5.326690 3.932185 3.414643 2.162790 12 H 5.875515 4.582638 3.418648 2.140255 1.087522 13 H 4.130139 2.691711 2.172495 1.083334 2.135432 14 C 2.482529 1.452668 2.453808 2.833802 4.226539 15 H 2.516845 2.081591 3.353374 3.908273 5.301082 16 H 3.108768 2.141692 2.802956 2.891846 4.200556 17 H 3.321670 2.111332 2.775008 2.762350 4.088513 18 C 1.535846 2.524136 3.241340 4.438528 5.470281 19 H 2.178144 3.456788 4.204879 5.473523 6.464822 20 H 2.183248 2.808048 3.033277 4.164073 4.978584 21 H 2.182881 2.815783 3.658363 4.626627 5.744664 22 H 1.095668 2.067806 3.340832 4.510582 5.756316 23 H 1.095063 2.090082 2.695309 4.088086 5.049928 6 7 8 9 10 6 C 0.000000 7 C 1.395634 0.000000 8 C 2.429453 1.392094 0.000000 9 H 3.396261 2.132953 1.083565 0.000000 10 H 2.156317 1.087504 2.138882 2.430705 0.000000 11 H 1.085928 2.163619 3.414532 4.289243 2.496749 12 H 2.155402 3.386830 3.866025 4.949140 4.295431 13 H 3.396462 3.860670 3.406305 4.323551 4.948108 14 C 5.102598 4.895058 3.766568 4.149363 5.857327 15 H 6.114221 5.774082 4.535203 4.707561 6.669698 16 H 5.167750 5.107534 4.108799 4.586031 6.093979 17 H 5.116688 5.117249 4.145293 4.674988 6.131427 18 C 5.602722 4.705017 3.445137 3.026554 5.207522 19 H 6.472076 5.439441 4.204318 3.550447 5.781980 20 H 4.940672 4.019890 2.942683 2.572893 4.443833 21 H 6.085063 5.379238 4.162501 3.948861 5.991740 22 H 6.108070 5.305956 3.916632 3.585767 5.936852 23 H 5.028061 3.977900 2.640281 2.018574 4.420820 11 12 13 14 15 11 H 0.000000 12 H 2.496454 0.000000 13 H 4.290638 2.434424 0.000000 14 C 6.159940 4.833615 2.483862 0.000000 15 H 7.185257 5.922808 3.557349 1.092577 0.000000 16 H 6.178246 4.689308 2.399166 1.101899 1.776522 17 H 6.123979 4.538721 2.172544 1.096999 1.766330 18 C 6.605152 6.409480 4.814835 3.296546 3.303042 19 H 7.442567 7.437800 5.882371 4.233945 4.049460 20 H 5.872215 5.934668 4.708439 3.752842 4.033053 21 H 7.093681 6.571804 4.784724 3.096525 2.991427 22 H 7.180037 6.646270 4.669379 2.569656 2.147178 23 H 6.035079 6.074206 4.638037 3.352296 3.455229 16 17 18 19 20 16 H 0.000000 17 H 1.776929 0.000000 18 C 3.458838 4.327144 0.000000 19 H 4.467706 5.250263 1.096678 0.000000 20 H 3.760164 4.723883 1.094739 1.775418 0.000000 21 H 2.993489 4.191800 1.095960 1.773358 1.771591 22 H 3.333819 3.339921 2.165805 2.508086 3.081662 23 H 4.064966 4.008876 2.172185 2.493756 2.550244 21 22 23 21 H 0.000000 22 H 2.516311 0.000000 23 H 3.085322 1.745249 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.191454 -0.586645 0.492181 2 7 0 1.202213 0.482304 0.395520 3 6 0 -0.147108 0.192290 0.192294 4 6 0 -1.066424 1.210396 -0.150604 5 6 0 -2.422673 0.931922 -0.307826 6 6 0 -2.918836 -0.360715 -0.143699 7 6 0 -2.019526 -1.377725 0.179920 8 6 0 -0.661625 -1.117010 0.341338 9 1 0 -0.002645 -1.942381 0.583457 10 1 0 -2.374041 -2.398095 0.305731 11 1 0 -3.976295 -0.572267 -0.271237 12 1 0 -3.096351 1.745036 -0.568033 13 1 0 -0.726079 2.228641 -0.295353 14 6 0 1.695401 1.807772 0.063641 15 1 0 2.762382 1.856535 0.293638 16 1 0 1.561971 2.067607 -0.998839 17 1 0 1.192354 2.576597 0.663025 18 6 0 2.570049 -1.237556 -0.846402 19 1 0 3.309402 -2.032758 -0.692413 20 1 0 1.692745 -1.675365 -1.333346 21 1 0 3.004088 -0.500862 -1.531982 22 1 0 3.085363 -0.159017 0.959675 23 1 0 1.827347 -1.346167 1.191977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5097179 0.9387698 0.7371474 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1096280797 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000023 0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.530454805 A.U. after 6 cycles NFock= 6 Conv=0.63D-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 -0.000009708 -0.000001812 -0.000006906 2 7 0.000010649 -0.000004139 0.000012240 3 6 -0.000009754 0.000005235 -0.000005917 4 6 0.000005521 -0.000004718 -0.000000681 5 6 0.000001550 -0.000002490 -0.000003168 6 6 -0.000000551 -0.000002785 -0.000001487 7 6 -0.000001621 0.000002273 -0.000001500 8 6 0.000001064 0.000003636 -0.000001068 9 1 -0.000000769 -0.000001087 -0.000001765 10 1 0.000000113 0.000000773 -0.000004519 11 1 0.000002645 -0.000000330 -0.000004302 12 1 0.000001619 -0.000003856 0.000000012 13 1 0.000001247 -0.000003145 0.000001768 14 6 -0.000001462 -0.000000481 0.000006935 15 1 -0.000000346 0.000000726 0.000001534 16 1 0.000001627 -0.000002777 0.000000699 17 1 -0.000000551 -0.000002363 0.000003842 18 6 0.000006363 0.000011810 0.000003096 19 1 -0.000001753 0.000001811 -0.000002188 20 1 -0.000002017 -0.000002072 -0.000002314 21 1 -0.000000666 0.000002207 0.000001267 22 1 -0.000002954 0.000000401 0.000000573 23 1 -0.000000246 0.000003182 0.000003847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012240 RMS 0.000004020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008711 RMS 0.000001916 Search for a local minimum. Step number 28 out of a maximum of 121 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 20 21 22 23 24 25 26 27 28 DE= 9.57D-10 DEPred=-2.66D-08 R=-3.59D-02 Trust test=-3.59D-02 RLast= 2.84D-03 DXMaxT set to 1.11D+00 ITU= -1 0 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00279 0.00345 0.00543 0.01795 Eigenvalues --- 0.01972 0.02757 0.02786 0.02840 0.02861 Eigenvalues --- 0.02866 0.02871 0.02879 0.03175 0.04476 Eigenvalues --- 0.05496 0.05550 0.05554 0.07236 0.07686 Eigenvalues --- 0.10606 0.13717 0.15471 0.15736 0.15837 Eigenvalues --- 0.15998 0.16003 0.16056 0.16138 0.16192 Eigenvalues --- 0.16282 0.16890 0.17030 0.21313 0.22039 Eigenvalues --- 0.22697 0.23804 0.24495 0.27681 0.30307 Eigenvalues --- 0.31615 0.32080 0.32105 0.32213 0.32276 Eigenvalues --- 0.32655 0.32737 0.32924 0.33168 0.33227 Eigenvalues --- 0.33246 0.33269 0.34033 0.36542 0.41128 Eigenvalues --- 0.42493 0.44616 0.50729 0.53265 0.56336 Eigenvalues --- 0.56775 0.58477 0.63355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.82571859D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.06769 -0.03145 -0.07263 0.02784 0.00855 Iteration 1 RMS(Cart)= 0.00012975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75835 0.00001 0.00001 0.00001 0.00002 2.75837 R2 2.90233 -0.00001 0.00000 -0.00002 -0.00002 2.90231 R3 2.07051 0.00000 0.00000 0.00000 0.00000 2.07052 R4 2.06937 0.00000 0.00000 0.00000 -0.00001 2.06936 R5 2.63620 -0.00001 -0.00001 -0.00001 -0.00002 2.63618 R6 2.74514 0.00000 0.00001 0.00000 0.00001 2.74515 R7 2.67198 0.00000 0.00001 0.00000 0.00000 2.67198 R8 2.67328 0.00000 0.00000 0.00000 0.00000 2.67328 R9 2.63322 0.00000 0.00000 0.00000 0.00000 2.63322 R10 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R11 2.63481 0.00000 0.00000 -0.00001 0.00000 2.63481 R12 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R13 2.63737 0.00000 0.00000 0.00000 0.00000 2.63736 R14 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R15 2.63068 0.00000 0.00000 0.00000 0.00000 2.63067 R16 2.05508 0.00000 0.00000 0.00000 0.00000 2.05509 R17 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R18 2.06467 0.00000 0.00000 0.00001 0.00000 2.06468 R19 2.08229 0.00000 0.00000 0.00000 0.00000 2.08229 R20 2.07303 0.00000 0.00000 0.00000 0.00000 2.07302 R21 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 R22 2.06876 0.00000 0.00000 0.00001 0.00001 2.06876 R23 2.07106 0.00000 0.00000 0.00000 0.00000 2.07107 A1 2.00393 0.00000 -0.00002 -0.00001 -0.00003 2.00390 A2 1.87063 0.00000 0.00001 0.00003 0.00003 1.87066 A3 1.90171 0.00000 -0.00001 -0.00002 -0.00003 1.90169 A4 1.91364 0.00000 0.00001 -0.00001 0.00000 1.91364 A5 1.92301 0.00000 0.00001 0.00000 0.00001 1.92303 A6 1.84347 0.00000 0.00001 0.00001 0.00001 1.84348 A7 2.10938 0.00000 0.00001 0.00000 0.00000 2.10939 A8 2.04120 0.00000 -0.00002 0.00000 -0.00002 2.04118 A9 2.07692 0.00000 0.00001 0.00001 0.00002 2.07694 A10 2.11124 0.00000 -0.00001 0.00001 0.00000 2.11124 A11 2.12805 0.00000 0.00001 0.00000 0.00001 2.12806 A12 2.04373 0.00000 0.00000 -0.00001 -0.00001 2.04372 A13 2.11330 0.00000 0.00000 0.00001 0.00001 2.11331 A14 2.10009 0.00000 -0.00001 0.00000 -0.00001 2.10008 A15 2.06979 0.00000 0.00001 -0.00001 0.00000 2.06979 A16 2.11572 0.00000 0.00000 0.00000 0.00000 2.11572 A17 2.07203 0.00000 0.00000 0.00000 0.00000 2.07202 A18 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A19 2.06414 0.00000 0.00000 -0.00001 -0.00001 2.06414 A20 2.10983 0.00000 0.00000 0.00001 0.00000 2.10984 A21 2.10918 0.00000 0.00000 0.00000 0.00000 2.10919 A22 2.11643 0.00000 0.00000 0.00001 0.00001 2.11644 A23 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A24 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 A25 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A26 2.10290 0.00000 0.00000 0.00001 0.00001 2.10291 A27 2.06744 0.00000 0.00001 -0.00002 -0.00001 2.06743 A28 1.90094 0.00000 -0.00001 -0.00001 -0.00002 1.90092 A29 1.97614 0.00000 -0.00001 0.00000 -0.00001 1.97613 A30 1.93795 0.00000 0.00001 0.00000 0.00001 1.93796 A31 1.88673 0.00000 0.00001 0.00000 0.00001 1.88675 A32 1.87709 0.00000 0.00000 0.00000 0.00000 1.87709 A33 1.88183 0.00000 0.00000 0.00001 0.00001 1.88184 A34 1.92956 0.00000 0.00001 0.00000 0.00001 1.92957 A35 1.93866 0.00001 -0.00001 0.00004 0.00003 1.93869 A36 1.93687 0.00000 -0.00001 -0.00001 -0.00002 1.93684 A37 1.88888 0.00000 0.00000 -0.00001 -0.00001 1.88887 A38 1.88414 0.00000 0.00001 -0.00001 0.00000 1.88414 A39 1.88383 0.00000 0.00000 -0.00001 0.00000 1.88383 D1 1.32191 0.00000 0.00018 -0.00001 0.00017 1.32208 D2 -1.46388 0.00000 0.00021 -0.00005 0.00016 -1.46371 D3 -2.83114 0.00000 0.00018 0.00000 0.00018 -2.83097 D4 0.66625 0.00000 0.00021 -0.00004 0.00017 0.66642 D5 -0.84417 0.00000 0.00019 0.00001 0.00020 -0.84398 D6 2.65322 0.00000 0.00022 -0.00003 0.00019 2.65341 D7 -3.13466 0.00000 0.00000 -0.00001 -0.00001 -3.13467 D8 -1.03740 0.00000 0.00000 0.00000 0.00000 -1.03739 D9 1.05838 0.00000 -0.00001 0.00001 0.00000 1.05838 D10 1.04188 0.00000 0.00000 -0.00004 -0.00004 1.04184 D11 3.13914 0.00000 0.00000 -0.00003 -0.00002 3.13912 D12 -1.04827 0.00000 -0.00001 -0.00002 -0.00002 -1.04830 D13 -0.97989 0.00000 -0.00002 -0.00004 -0.00006 -0.97995 D14 1.11737 0.00000 -0.00002 -0.00003 -0.00005 1.11732 D15 -3.07004 0.00000 -0.00003 -0.00002 -0.00005 -3.07009 D16 -2.93276 0.00000 -0.00012 0.00001 -0.00011 -2.93287 D17 0.22899 0.00000 -0.00012 0.00001 -0.00011 0.22888 D18 -0.15411 0.00000 -0.00016 0.00005 -0.00011 -0.15421 D19 3.00765 0.00000 -0.00015 0.00004 -0.00011 3.00754 D20 -0.35716 0.00000 0.00004 -0.00009 -0.00005 -0.35720 D21 1.74239 0.00000 0.00003 -0.00009 -0.00005 1.74234 D22 -2.42098 0.00000 0.00003 -0.00007 -0.00004 -2.42102 D23 3.13337 0.00000 0.00007 -0.00012 -0.00005 3.13332 D24 -1.05027 0.00000 0.00006 -0.00012 -0.00006 -1.05032 D25 1.06955 0.00000 0.00006 -0.00011 -0.00005 1.06950 D26 -3.10157 0.00000 0.00005 0.00000 0.00005 -3.10152 D27 0.03847 0.00000 0.00005 0.00000 0.00005 0.03852 D28 0.02081 0.00000 0.00004 0.00000 0.00005 0.02086 D29 -3.12235 0.00000 0.00005 0.00001 0.00005 -3.12229 D30 3.10191 0.00000 -0.00005 0.00000 -0.00005 3.10187 D31 -0.04126 0.00000 -0.00008 -0.00002 -0.00010 -0.04136 D32 -0.02026 0.00000 -0.00004 0.00000 -0.00005 -0.02031 D33 3.11975 0.00000 -0.00007 -0.00003 -0.00010 3.11965 D34 -0.00938 0.00000 -0.00001 0.00000 -0.00001 -0.00939 D35 3.13732 0.00000 -0.00001 0.00000 -0.00001 3.13731 D36 3.13375 0.00000 -0.00001 0.00000 -0.00002 3.13373 D37 -0.00274 0.00000 -0.00001 0.00000 -0.00001 -0.00275 D38 -0.00341 0.00000 -0.00002 0.00000 -0.00002 -0.00343 D39 -3.13751 0.00000 -0.00003 -0.00001 -0.00004 -3.13755 D40 3.13301 0.00000 -0.00003 0.00000 -0.00003 3.13298 D41 -0.00109 0.00000 -0.00004 -0.00002 -0.00005 -0.00114 D42 0.00395 0.00000 0.00002 0.00000 0.00002 0.00398 D43 -3.13194 0.00000 0.00003 0.00001 0.00004 -3.13190 D44 3.13806 0.00000 0.00003 0.00002 0.00005 3.13810 D45 0.00217 0.00000 0.00004 0.00002 0.00006 0.00223 D46 0.00827 0.00000 0.00001 0.00000 0.00001 0.00828 D47 -3.13177 0.00000 0.00004 0.00002 0.00006 -3.13171 D48 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D49 0.00419 0.00000 0.00003 0.00002 0.00005 0.00424 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.771488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4597 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.395 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4527 -DE/DX = 0.0 ! ! R7 R(3,4) 1.414 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4146 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0875 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0926 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1019 -DE/DX = 0.0 ! ! R20 R(14,17) 1.097 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0967 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0947 -DE/DX = 0.0 ! ! R23 R(18,21) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.8167 -DE/DX = 0.0 ! ! A2 A(2,1,22) 107.1791 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9602 -DE/DX = 0.0 ! ! A4 A(18,1,22) 109.6437 -DE/DX = 0.0 ! ! A5 A(18,1,23) 110.1805 -DE/DX = 0.0 ! ! A6 A(22,1,23) 105.623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8588 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.952 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.9988 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.965 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9283 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.0972 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0834 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3262 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5903 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2218 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.7183 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0593 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2667 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8846 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8474 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.2625 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0324 -DE/DX = 0.0 ! ! A24 A(8,7,10) 118.7043 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0573 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.4872 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.4554 -DE/DX = 0.0 ! ! A28 A(2,14,15) 108.916 -DE/DX = 0.0 ! ! A29 A(2,14,16) 113.2246 -DE/DX = 0.0 ! ! A30 A(2,14,17) 111.0365 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.1019 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.5492 -DE/DX = 0.0 ! ! A33 A(16,14,17) 107.8212 -DE/DX = 0.0 ! ! A34 A(1,18,19) 110.5556 -DE/DX = 0.0 ! ! A35 A(1,18,20) 111.0769 -DE/DX = 0.0 ! ! A36 A(1,18,21) 110.9743 -DE/DX = 0.0 ! ! A37 A(19,18,20) 108.2248 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.9535 -DE/DX = 0.0 ! ! A39 A(20,18,21) 107.9358 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 75.7398 -DE/DX = 0.0 ! ! D2 D(18,1,2,14) -83.8741 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -162.2126 -DE/DX = 0.0 ! ! D4 D(22,1,2,14) 38.1736 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -48.3676 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) 152.0185 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) -179.6028 -DE/DX = 0.0 ! ! D8 D(2,1,18,20) -59.4384 -DE/DX = 0.0 ! ! D9 D(2,1,18,21) 60.6406 -DE/DX = 0.0 ! ! D10 D(22,1,18,19) 59.6951 -DE/DX = 0.0 ! ! D11 D(22,1,18,20) 179.8595 -DE/DX = 0.0 ! ! D12 D(22,1,18,21) -60.0615 -DE/DX = 0.0 ! ! D13 D(23,1,18,19) -56.1438 -DE/DX = 0.0 ! ! D14 D(23,1,18,20) 64.0206 -DE/DX = 0.0 ! ! D15 D(23,1,18,21) -175.9005 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -168.035 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 13.1201 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -8.8296 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 172.3255 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -20.4635 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 99.8318 -DE/DX = 0.0 ! ! D22 D(1,2,14,17) -138.7119 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 179.5289 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) -60.1758 -DE/DX = 0.0 ! ! D25 D(3,2,14,17) 61.2805 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -177.7067 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) 2.2039 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 1.1921 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) -178.8973 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) 177.7266 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) -2.3639 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) -1.1608 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) 178.7488 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.5374 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 179.7553 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) 179.5505 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) -0.1568 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.1951 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -179.766 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) 179.5083 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -0.0626 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) 0.2265 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) -179.4467 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) 179.7975 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) 0.1244 -DE/DX = 0.0 ! ! D46 D(6,7,8,3) 0.4739 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) -179.4374 -DE/DX = 0.0 ! ! D48 D(10,7,8,3) -179.8487 -DE/DX = 0.0 ! ! D49 D(10,7,8,9) 0.24 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285830 0.394335 -0.178373 2 7 0 0.143818 0.866478 1.134288 3 6 0 1.324048 0.398199 1.712083 4 6 0 1.619030 0.651738 3.071481 5 6 0 2.818447 0.226134 3.638878 6 6 0 3.763999 -0.473481 2.890215 7 6 0 3.478460 -0.743569 1.551068 8 6 0 2.285524 -0.325211 0.968141 9 1 0 2.106650 -0.567588 -0.072710 10 1 0 4.191675 -1.295145 0.942995 11 1 0 4.695327 -0.805873 3.338972 12 1 0 3.007418 0.445360 4.687178 13 1 0 0.911539 1.185662 3.694373 14 6 0 -0.874169 1.452954 1.988684 15 1 0 -1.717127 1.768992 1.369599 16 1 0 -1.253396 0.756462 2.753712 17 1 0 -0.490948 2.342038 2.504512 18 6 0 -0.883513 -1.020389 -0.190697 19 1 0 -1.175101 -1.306363 -1.208487 20 1 0 -0.161498 -1.756029 0.178061 21 1 0 -1.775206 -1.075087 0.444142 22 1 0 -1.025768 1.110072 -0.553477 23 1 0 0.559537 0.453349 -0.871939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459656 0.000000 3 C 2.483052 1.395018 0.000000 4 C 3.775751 2.444398 1.413952 0.000000 5 C 4.923031 3.719765 2.444458 1.393442 0.000000 6 C 5.154654 4.240811 2.846257 2.428964 1.394283 7 C 4.296007 3.726365 2.443573 2.777772 2.394763 8 C 2.905874 2.456548 1.414640 2.413024 2.778638 9 H 2.580780 2.714056 2.175016 3.407414 3.861675 10 H 4.915268 4.592859 3.417922 3.865140 3.386418 11 H 6.214832 5.326690 3.932185 3.414643 2.162790 12 H 5.875515 4.582638 3.418648 2.140255 1.087522 13 H 4.130139 2.691711 2.172495 1.083334 2.135432 14 C 2.482529 1.452668 2.453808 2.833802 4.226539 15 H 2.516845 2.081591 3.353374 3.908273 5.301082 16 H 3.108768 2.141692 2.802956 2.891846 4.200556 17 H 3.321670 2.111332 2.775008 2.762350 4.088513 18 C 1.535846 2.524136 3.241340 4.438528 5.470281 19 H 2.178144 3.456788 4.204879 5.473523 6.464822 20 H 2.183248 2.808048 3.033277 4.164073 4.978584 21 H 2.182881 2.815783 3.658363 4.626627 5.744664 22 H 1.095668 2.067806 3.340832 4.510582 5.756316 23 H 1.095063 2.090082 2.695309 4.088086 5.049928 6 7 8 9 10 6 C 0.000000 7 C 1.395634 0.000000 8 C 2.429453 1.392094 0.000000 9 H 3.396261 2.132953 1.083565 0.000000 10 H 2.156317 1.087504 2.138882 2.430705 0.000000 11 H 1.085928 2.163619 3.414532 4.289243 2.496749 12 H 2.155402 3.386830 3.866025 4.949140 4.295431 13 H 3.396462 3.860670 3.406305 4.323551 4.948108 14 C 5.102598 4.895058 3.766568 4.149363 5.857327 15 H 6.114221 5.774082 4.535203 4.707561 6.669698 16 H 5.167750 5.107534 4.108799 4.586031 6.093979 17 H 5.116688 5.117249 4.145293 4.674988 6.131427 18 C 5.602722 4.705017 3.445137 3.026554 5.207522 19 H 6.472076 5.439441 4.204318 3.550447 5.781980 20 H 4.940672 4.019890 2.942683 2.572893 4.443833 21 H 6.085063 5.379238 4.162501 3.948861 5.991740 22 H 6.108070 5.305956 3.916632 3.585767 5.936852 23 H 5.028061 3.977900 2.640281 2.018574 4.420820 11 12 13 14 15 11 H 0.000000 12 H 2.496454 0.000000 13 H 4.290638 2.434424 0.000000 14 C 6.159940 4.833615 2.483862 0.000000 15 H 7.185257 5.922808 3.557349 1.092577 0.000000 16 H 6.178246 4.689308 2.399166 1.101899 1.776522 17 H 6.123979 4.538721 2.172544 1.096999 1.766330 18 C 6.605152 6.409480 4.814835 3.296546 3.303042 19 H 7.442567 7.437800 5.882371 4.233945 4.049460 20 H 5.872215 5.934668 4.708439 3.752842 4.033053 21 H 7.093681 6.571804 4.784724 3.096525 2.991427 22 H 7.180037 6.646270 4.669379 2.569656 2.147178 23 H 6.035079 6.074206 4.638037 3.352296 3.455229 16 17 18 19 20 16 H 0.000000 17 H 1.776929 0.000000 18 C 3.458838 4.327144 0.000000 19 H 4.467706 5.250263 1.096678 0.000000 20 H 3.760164 4.723883 1.094739 1.775418 0.000000 21 H 2.993489 4.191800 1.095960 1.773358 1.771591 22 H 3.333819 3.339921 2.165805 2.508086 3.081662 23 H 4.064966 4.008876 2.172185 2.493756 2.550244 21 22 23 21 H 0.000000 22 H 2.516311 0.000000 23 H 3.085322 1.745249 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.191454 -0.586645 0.492181 2 7 0 1.202213 0.482304 0.395520 3 6 0 -0.147108 0.192290 0.192294 4 6 0 -1.066424 1.210396 -0.150604 5 6 0 -2.422673 0.931922 -0.307826 6 6 0 -2.918836 -0.360715 -0.143699 7 6 0 -2.019526 -1.377725 0.179920 8 6 0 -0.661625 -1.117010 0.341338 9 1 0 -0.002645 -1.942381 0.583457 10 1 0 -2.374041 -2.398095 0.305731 11 1 0 -3.976295 -0.572267 -0.271237 12 1 0 -3.096351 1.745036 -0.568033 13 1 0 -0.726079 2.228641 -0.295353 14 6 0 1.695401 1.807772 0.063641 15 1 0 2.762382 1.856535 0.293638 16 1 0 1.561971 2.067607 -0.998839 17 1 0 1.192354 2.576597 0.663025 18 6 0 2.570049 -1.237556 -0.846402 19 1 0 3.309402 -2.032758 -0.692413 20 1 0 1.692745 -1.675365 -1.333346 21 1 0 3.004088 -0.500862 -1.531982 22 1 0 3.085363 -0.159017 0.959675 23 1 0 1.827347 -1.346167 1.191977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5097179 0.9387698 0.7371474 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34457 -10.21897 -10.21876 -10.21319 -10.17776 Alpha occ. eigenvalues -- -10.17684 -10.17658 -10.17214 -10.17119 -10.16673 Alpha occ. eigenvalues -- -0.93929 -0.82964 -0.76006 -0.73567 -0.72477 Alpha occ. eigenvalues -- -0.67615 -0.62810 -0.58833 -0.56196 -0.52129 Alpha occ. eigenvalues -- -0.47624 -0.46849 -0.44888 -0.44616 -0.42063 Alpha occ. eigenvalues -- -0.41292 -0.40490 -0.39589 -0.38349 -0.37157 Alpha occ. eigenvalues -- -0.35579 -0.34730 -0.34352 -0.32334 -0.27567 Alpha occ. eigenvalues -- -0.23597 -0.18250 Alpha virt. eigenvalues -- 0.01300 0.02776 0.08232 0.10762 0.11982 Alpha virt. eigenvalues -- 0.12514 0.14306 0.15513 0.16133 0.16645 Alpha virt. eigenvalues -- 0.17137 0.18014 0.18541 0.18908 0.19240 Alpha virt. eigenvalues -- 0.20912 0.23431 0.24814 0.25949 0.28692 Alpha virt. eigenvalues -- 0.31911 0.33854 0.35841 0.37825 0.47199 Alpha virt. eigenvalues -- 0.49148 0.51124 0.52489 0.53613 0.54466 Alpha virt. eigenvalues -- 0.56431 0.57478 0.59156 0.59643 0.60311 Alpha virt. eigenvalues -- 0.60985 0.62112 0.62517 0.63338 0.63527 Alpha virt. eigenvalues -- 0.64730 0.67262 0.69594 0.71484 0.75148 Alpha virt. eigenvalues -- 0.77481 0.77556 0.81820 0.84006 0.84968 Alpha virt. eigenvalues -- 0.85479 0.85724 0.86250 0.88492 0.89061 Alpha virt. eigenvalues -- 0.90534 0.92108 0.93504 0.94584 0.96425 Alpha virt. eigenvalues -- 0.96813 0.97934 0.98704 1.00449 1.04413 Alpha virt. eigenvalues -- 1.05433 1.08531 1.10800 1.13136 1.19207 Alpha virt. eigenvalues -- 1.20377 1.22562 1.26574 1.31267 1.35369 Alpha virt. eigenvalues -- 1.37050 1.43990 1.45207 1.46370 1.50285 Alpha virt. eigenvalues -- 1.50566 1.53038 1.54023 1.59127 1.60478 Alpha virt. eigenvalues -- 1.71899 1.78559 1.81247 1.84219 1.86122 Alpha virt. eigenvalues -- 1.88490 1.88745 1.93674 1.95229 1.96749 Alpha virt. eigenvalues -- 1.98744 2.00341 2.02498 2.05354 2.07829 Alpha virt. eigenvalues -- 2.13879 2.15539 2.15747 2.16487 2.18822 Alpha virt. eigenvalues -- 2.21223 2.24302 2.28029 2.30229 2.30914 Alpha virt. eigenvalues -- 2.32791 2.33756 2.35792 2.42163 2.51356 Alpha virt. eigenvalues -- 2.54655 2.58416 2.60515 2.61413 2.64995 Alpha virt. eigenvalues -- 2.67742 2.70390 2.75545 2.77753 2.81498 Alpha virt. eigenvalues -- 2.90824 2.93748 3.19422 3.42638 4.05241 Alpha virt. eigenvalues -- 4.10269 4.13202 4.16705 4.21821 4.33226 Alpha virt. eigenvalues -- 4.34859 4.40178 4.47831 4.72804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876541 0.339224 -0.037445 0.005784 -0.000094 -0.000006 2 N 0.339224 6.925545 0.311750 -0.071086 0.005063 0.000392 3 C -0.037445 0.311750 4.502772 0.520776 -0.007655 -0.035537 4 C 0.005784 -0.071086 0.520776 5.035974 0.536595 -0.040780 5 C -0.000094 0.005063 -0.007655 0.536595 4.843625 0.552699 6 C -0.000006 0.000392 -0.035537 -0.040780 0.552699 4.871289 7 C 0.000271 0.004841 -0.008620 -0.043600 -0.024176 0.549936 8 C -0.007063 -0.072044 0.516351 -0.063026 -0.043373 -0.041242 9 H 0.004699 -0.010894 -0.042802 0.005781 0.000411 0.004911 10 H 0.000002 -0.000110 0.003655 0.000896 0.004873 -0.043468 11 H 0.000000 0.000005 0.000727 0.004821 -0.043713 0.358505 12 H 0.000002 -0.000106 0.003723 -0.041076 0.355308 -0.043666 13 H -0.000025 -0.012862 -0.041953 0.350231 -0.043964 0.004935 14 C -0.058600 0.322033 -0.040950 -0.012304 0.000013 0.000005 15 H -0.004379 -0.034752 0.003374 0.000524 -0.000006 0.000000 16 H 0.002101 -0.047637 -0.002950 0.005081 -0.000022 -0.000010 17 H 0.002982 -0.042377 -0.004959 0.003787 0.000258 -0.000010 18 C 0.359402 -0.065680 -0.002609 -0.000021 0.000004 -0.000001 19 H -0.024219 0.004598 0.000030 0.000001 0.000000 0.000000 20 H -0.032880 -0.004969 0.004439 -0.000029 -0.000018 0.000000 21 H -0.031732 -0.003053 -0.000222 -0.000016 0.000000 0.000000 22 H 0.378191 -0.039482 0.004533 -0.000166 0.000002 0.000000 23 H 0.374986 -0.036953 -0.010641 -0.000314 0.000005 -0.000012 7 8 9 10 11 12 1 C 0.000271 -0.007063 0.004699 0.000002 0.000000 0.000002 2 N 0.004841 -0.072044 -0.010894 -0.000110 0.000005 -0.000106 3 C -0.008620 0.516351 -0.042802 0.003655 0.000727 0.003723 4 C -0.043600 -0.063026 0.005781 0.000896 0.004821 -0.041076 5 C -0.024176 -0.043373 0.000411 0.004873 -0.043713 0.355308 6 C 0.549936 -0.041242 0.004911 -0.043468 0.358505 -0.043666 7 C 4.845109 0.540156 -0.042600 0.354945 -0.043847 0.004910 8 C 0.540156 5.029397 0.348260 -0.040847 0.004873 0.000861 9 H -0.042600 0.348260 0.617154 -0.006673 -0.000185 0.000016 10 H 0.354945 -0.040847 -0.006673 0.611617 -0.005577 -0.000214 11 H -0.043847 0.004873 -0.000185 -0.005577 0.613208 -0.005610 12 H 0.004910 0.000861 0.000016 -0.000214 -0.005610 0.611701 13 H 0.000396 0.005778 -0.000176 0.000016 -0.000184 -0.006631 14 C -0.000083 0.006077 -0.000093 0.000002 0.000000 -0.000003 15 H 0.000003 -0.000149 -0.000006 0.000000 0.000000 0.000000 16 H -0.000008 0.000047 0.000002 0.000000 0.000000 -0.000001 17 H -0.000001 -0.000117 0.000001 0.000000 0.000000 -0.000002 18 C -0.000033 -0.001566 -0.000845 -0.000002 0.000000 0.000000 19 H 0.000000 -0.000154 0.000081 0.000000 0.000000 0.000000 20 H -0.000111 0.003736 0.001271 -0.000004 0.000000 0.000000 21 H 0.000004 0.000061 -0.000041 0.000000 0.000000 0.000000 22 H -0.000011 0.000188 -0.000001 0.000000 0.000000 0.000000 23 H 0.000417 0.005995 0.001995 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000025 -0.058600 -0.004379 0.002101 0.002982 0.359402 2 N -0.012862 0.322033 -0.034752 -0.047637 -0.042377 -0.065680 3 C -0.041953 -0.040950 0.003374 -0.002950 -0.004959 -0.002609 4 C 0.350231 -0.012304 0.000524 0.005081 0.003787 -0.000021 5 C -0.043964 0.000013 -0.000006 -0.000022 0.000258 0.000004 6 C 0.004935 0.000005 0.000000 -0.000010 -0.000010 -0.000001 7 C 0.000396 -0.000083 0.000003 -0.000008 -0.000001 -0.000033 8 C 0.005778 0.006077 -0.000149 0.000047 -0.000117 -0.001566 9 H -0.000176 -0.000093 -0.000006 0.000002 0.000001 -0.000845 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 -0.000002 11 H -0.000184 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.006631 -0.000003 0.000000 -0.000001 -0.000002 0.000000 13 H 0.615222 0.008607 0.000045 0.000783 0.000043 -0.000006 14 C 0.008607 4.973172 0.374285 0.363881 0.375714 -0.000115 15 H 0.000045 0.374285 0.561137 -0.033847 -0.025384 -0.001044 16 H 0.000783 0.363881 -0.033847 0.615155 -0.052892 0.002059 17 H 0.000043 0.375714 -0.025384 -0.052892 0.580871 -0.000302 18 C -0.000006 -0.000115 -0.001044 0.002059 -0.000302 5.149569 19 H 0.000000 -0.000138 -0.000017 -0.000076 0.000007 0.355480 20 H 0.000001 -0.000374 0.000031 0.000182 -0.000010 0.379621 21 H -0.000004 0.003197 0.000477 -0.000185 -0.000013 0.376732 22 H -0.000003 -0.008370 0.006936 -0.000579 0.000708 -0.050667 23 H -0.000006 0.005693 0.000360 -0.000385 -0.000026 -0.055326 19 20 21 22 23 1 C -0.024219 -0.032880 -0.031732 0.378191 0.374986 2 N 0.004598 -0.004969 -0.003053 -0.039482 -0.036953 3 C 0.000030 0.004439 -0.000222 0.004533 -0.010641 4 C 0.000001 -0.000029 -0.000016 -0.000166 -0.000314 5 C 0.000000 -0.000018 0.000000 0.000002 0.000005 6 C 0.000000 0.000000 0.000000 0.000000 -0.000012 7 C 0.000000 -0.000111 0.000004 -0.000011 0.000417 8 C -0.000154 0.003736 0.000061 0.000188 0.005995 9 H 0.000081 0.001271 -0.000041 -0.000001 0.001995 10 H 0.000000 -0.000004 0.000000 0.000000 0.000003 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000001 -0.000004 -0.000003 -0.000006 14 C -0.000138 -0.000374 0.003197 -0.008370 0.005693 15 H -0.000017 0.000031 0.000477 0.006936 0.000360 16 H -0.000076 0.000182 -0.000185 -0.000579 -0.000385 17 H 0.000007 -0.000010 -0.000013 0.000708 -0.000026 18 C 0.355480 0.379621 0.376732 -0.050667 -0.055326 19 H 0.579696 -0.028685 -0.029300 -0.000191 0.000208 20 H -0.028685 0.544530 -0.029947 0.004767 -0.005451 21 H -0.029300 -0.029947 0.565590 -0.004626 0.004840 22 H -0.000191 0.004767 -0.004626 0.597123 -0.030668 23 H 0.000208 -0.005451 0.004840 -0.030668 0.591004 Mulliken charges: 1 1 C -0.147744 2 N -0.471446 3 C 0.364215 4 C -0.197834 5 C -0.135836 6 C -0.137941 7 C -0.137898 8 C -0.192200 9 H 0.119734 10 H 0.120886 11 H 0.116978 12 H 0.120787 13 H 0.119754 14 C -0.311648 15 H 0.152414 16 H 0.149302 17 H 0.161720 18 C -0.444649 19 H 0.142678 20 H 0.163901 21 H 0.148236 22 H 0.142316 23 H 0.154275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148847 2 N -0.471446 3 C 0.364215 4 C -0.078079 5 C -0.015049 6 C -0.020964 7 C -0.017012 8 C -0.072466 14 C 0.151788 18 C 0.010166 Electronic spatial extent (au): = 1634.2764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8445 Y= 0.2599 Z= -0.1114 Tot= 1.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2538 YY= -56.3200 ZZ= -64.5368 XY= 0.6007 XZ= 1.1660 YZ= -1.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7831 YY= 2.7169 ZZ= -5.4999 XY= 0.6007 XZ= 1.1660 YZ= -1.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0792 YYY= 2.8722 ZZZ= -0.0078 XYY= 1.0687 XXY= 1.4343 XXZ= -0.9338 XZZ= 6.9020 YZZ= 0.5805 YYZ= 1.4701 XYZ= 0.9334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.7308 YYYY= -558.9762 ZZZZ= -156.1404 XXXY= 8.2283 XXXZ= 21.2770 YYYX= 5.7449 YYYZ= -4.9416 ZZZX= -0.1583 ZZZY= -0.5538 XXYY= -328.5135 XXZZ= -290.1972 YYZZ= -125.3893 XXYZ= -6.1538 YYXZ= 3.6960 ZZXY= -0.1448 N-N= 5.151096280797D+02 E-N=-1.968930561945D+03 KE= 4.015071828060D+02 B after Tr= 0.006651 -0.216213 0.106283 Rot= 0.999519 -0.010558 -0.001056 -0.029135 Ang= -3.55 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,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,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 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.45965555 B2=1.39501801 B3=1.41395207 B4=1.39344151 B5=1.39428328 B6=1.39563434 B7=1.41463999 B8=1.08356488 B9=1.08750356 B10=1.08592765 B11=1.08752171 B12=1.08333375 B13=1.45266809 B14=1.0925773 B15=1.10189857 B16=1.0969994 B17=1.5358458 B18=1.09667782 B19=1.09473906 B20=1.09596023 B21=1.09566845 B22=1.09506276 A1=120.85875213 A2=120.96495458 A3=121.08344107 A4=121.22176851 A5=118.26665201 A6=117.09719812 A7=120.48723477 A8=118.70432587 A9=120.84736289 A10=118.71829806 A11=118.59027429 A12=118.9987515 A13=108.91598414 A14=113.22455051 A15=111.03651081 A16=114.81668953 A17=110.55556562 A18=111.07686599 A19=110.9742661 A20=107.1790965 A21=108.96022394 D1=-168.03500123 D2=-177.7066588 D3=-0.53741683 D4=-0.19511766 D5=1.19210063 D6=178.74875874 D7=-179.84869606 D8=179.79753313 D9=179.75532135 D10=179.55048263 D11=-8.82959227 D12=179.52885464 D13=-60.17583282 D14=61.28047989 D15=75.73977139 D16=-179.60277395 D17=-59.43835934 D18=60.64060998 D19=-162.21257068 D20=-48.36761926 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C9H13N1\BESSELMAN\24-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H13N (S)-N,N-ethy l-methylaniline\\0,1\C,-0.2919235412,0.4301109004,-0.1774620512\N,0.13 77251985,0.9022537215,1.1351983908\C,1.3179550592,0.4339742197,1.71299 33759\C,1.6129365749,0.6875134649,3.0723918466\C,2.812353826,0.2619099 391,3.63978866\C,3.7579057275,-0.4377054429,2.8911260026\C,3.472366732 8,-0.7077937585,1.5519788903\C,2.2794303761,-0.2894356437,0.9690513928 \H,2.1005570613,-0.5318121473,-0.0717996146\H,4.1855819431,-1.25936911 51,0.9439059627\H,4.6892338194,-0.7700972894,3.3398826293\H,3.00132482 29,0.4811355484,4.6880889774\H,0.9054455158,1.2214372211,3.6952833578\ C,-0.8802619233,1.4887291165,1.9895949114\H,-1.7232198569,1.8047680317 ,1.3705097067\H,-1.2594889168,0.7922380168,2.7546226838\H,-0.497041711 1,2.3778139014,2.5054225979\C,-0.8896062006,-0.9846137693,-0.189786015 8\H,-1.181194419,-1.2705870227,-1.2075766906\H,-0.1675912794,-1.720253 5357,0.1789716262\H,-1.7812993229,-1.0393117483,0.4450528013\H,-1.0318 61261,1.145847132,-0.552566252\H,0.5534434386,0.4891246954,-0.87102855 08\\Version=EM64L-G09RevD.01\State=1-A\HF=-405.5304548\RMSD=6.290e-09\ RMSF=4.020e-06\Dipole=-0.6734447,0.0982866,-0.275321\Quadrupole=1.1877 445,-2.6474979,1.4597534,-2.5708287,0.654273,1.5330182\PG=C01 [X(C9H13 N1)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 41 minutes 11.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 07:18:03 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.chk" ---------------------------------- C9H13N (S)-N,N-ethyl-methylaniline ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2858302958,0.3943353059,-0.1783727811 N,0,0.1438184438,0.866478127,1.1342876609 C,0,1.3240483045,0.3981986252,1.7120826461 C,0,1.6190298202,0.6517378703,3.0714811168 C,0,2.8184470714,0.2261343446,3.6388779302 C,0,3.7639989729,-0.4734810374,2.8902152727 C,0,3.4784599781,-0.743569353,1.5510681604 C,0,2.2855236214,-0.3252112382,0.9681406629 H,0,2.1066503066,-0.5675877418,-0.0727103444 H,0,4.1916751884,-1.2951447097,0.9429952328 H,0,4.6953270647,-0.8058728839,3.3389718994 H,0,3.0074180683,0.4453599539,4.6871782475 H,0,0.9115387612,1.1856616266,3.6943726279 C,0,-0.8741686779,1.452953522,1.9886841815 H,0,-1.7171266116,1.7689924372,1.3695989768 H,0,-1.2533956715,0.7564624223,2.753711954 H,0,-0.4909484658,2.3420383068,2.5045118681 C,0,-0.8835129553,-1.0203893638,-0.1906967457 H,0,-1.1751011737,-1.3063626173,-1.2084874205 H,0,-0.161498034,-1.7560291303,0.1780608963 H,0,-1.7752060776,-1.0750873428,0.4441420714 H,0,-1.0257680157,1.1100715375,-0.5534769819 H,0,0.5595366839,0.4533491009,-0.8719392806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4597 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5358 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.395 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.4527 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.414 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4146 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3934 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3956 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3921 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1019 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.097 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0967 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0947 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.096 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 114.8167 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 107.1791 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 108.9602 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 109.6437 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 110.1805 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 105.623 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8588 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.952 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 118.9988 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.965 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.9283 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.0972 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0834 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3262 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.5903 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.2218 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 118.7183 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0593 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.2667 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.8846 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.8474 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.2625 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0324 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 118.7043 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.0573 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.4872 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.4554 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 108.916 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 113.2246 calculate D2E/DX2 analytically ! ! A30 A(2,14,17) 111.0365 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.1019 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 107.5492 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 107.8212 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 110.5556 calculate D2E/DX2 analytically ! ! A35 A(1,18,20) 111.0769 calculate D2E/DX2 analytically ! ! A36 A(1,18,21) 110.9743 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 108.2248 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 107.9535 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 107.9358 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 75.7398 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,14) -83.8741 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -162.2126 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,14) 38.1736 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) -48.3676 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) 152.0185 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) -179.6028 calculate D2E/DX2 analytically ! ! D8 D(2,1,18,20) -59.4384 calculate D2E/DX2 analytically ! ! D9 D(2,1,18,21) 60.6406 calculate D2E/DX2 analytically ! ! D10 D(22,1,18,19) 59.6951 calculate D2E/DX2 analytically ! ! D11 D(22,1,18,20) 179.8595 calculate D2E/DX2 analytically ! ! D12 D(22,1,18,21) -60.0615 calculate D2E/DX2 analytically ! ! D13 D(23,1,18,19) -56.1438 calculate D2E/DX2 analytically ! ! D14 D(23,1,18,20) 64.0206 calculate D2E/DX2 analytically ! ! D15 D(23,1,18,21) -175.9005 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -168.035 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 13.1201 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -8.8296 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 172.3255 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) -20.4635 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 99.8318 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,17) -138.7119 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) 179.5289 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) -60.1758 calculate D2E/DX2 analytically ! ! D25 D(3,2,14,17) 61.2805 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -177.7067 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) 2.2039 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 1.1921 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,13) -178.8973 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,7) 177.7266 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,9) -2.3639 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,7) -1.1608 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,9) 178.7488 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.5374 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,12) 179.7553 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,6) 179.5505 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,12) -0.1568 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -0.1951 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -179.766 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,7) 179.5083 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,11) -0.0626 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,8) 0.2265 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,10) -179.4467 calculate D2E/DX2 analytically ! ! D44 D(11,6,7,8) 179.7975 calculate D2E/DX2 analytically ! ! D45 D(11,6,7,10) 0.1244 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,3) 0.4739 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) -179.4374 calculate D2E/DX2 analytically ! ! D48 D(10,7,8,3) -179.8487 calculate D2E/DX2 analytically ! ! D49 D(10,7,8,9) 0.24 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285830 0.394335 -0.178373 2 7 0 0.143818 0.866478 1.134288 3 6 0 1.324048 0.398199 1.712083 4 6 0 1.619030 0.651738 3.071481 5 6 0 2.818447 0.226134 3.638878 6 6 0 3.763999 -0.473481 2.890215 7 6 0 3.478460 -0.743569 1.551068 8 6 0 2.285524 -0.325211 0.968141 9 1 0 2.106650 -0.567588 -0.072710 10 1 0 4.191675 -1.295145 0.942995 11 1 0 4.695327 -0.805873 3.338972 12 1 0 3.007418 0.445360 4.687178 13 1 0 0.911539 1.185662 3.694373 14 6 0 -0.874169 1.452954 1.988684 15 1 0 -1.717127 1.768992 1.369599 16 1 0 -1.253396 0.756462 2.753712 17 1 0 -0.490948 2.342038 2.504512 18 6 0 -0.883513 -1.020389 -0.190697 19 1 0 -1.175101 -1.306363 -1.208487 20 1 0 -0.161498 -1.756029 0.178061 21 1 0 -1.775206 -1.075087 0.444142 22 1 0 -1.025768 1.110072 -0.553477 23 1 0 0.559537 0.453349 -0.871939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459656 0.000000 3 C 2.483052 1.395018 0.000000 4 C 3.775751 2.444398 1.413952 0.000000 5 C 4.923031 3.719765 2.444458 1.393442 0.000000 6 C 5.154654 4.240811 2.846257 2.428964 1.394283 7 C 4.296007 3.726365 2.443573 2.777772 2.394763 8 C 2.905874 2.456548 1.414640 2.413024 2.778638 9 H 2.580780 2.714056 2.175016 3.407414 3.861675 10 H 4.915268 4.592859 3.417922 3.865140 3.386418 11 H 6.214832 5.326690 3.932185 3.414643 2.162790 12 H 5.875515 4.582638 3.418648 2.140255 1.087522 13 H 4.130139 2.691711 2.172495 1.083334 2.135432 14 C 2.482529 1.452668 2.453808 2.833802 4.226539 15 H 2.516845 2.081591 3.353374 3.908273 5.301082 16 H 3.108768 2.141692 2.802956 2.891846 4.200556 17 H 3.321670 2.111332 2.775008 2.762350 4.088513 18 C 1.535846 2.524136 3.241340 4.438528 5.470281 19 H 2.178144 3.456788 4.204879 5.473523 6.464822 20 H 2.183248 2.808048 3.033277 4.164073 4.978584 21 H 2.182881 2.815783 3.658363 4.626627 5.744664 22 H 1.095668 2.067806 3.340832 4.510582 5.756316 23 H 1.095063 2.090082 2.695309 4.088086 5.049928 6 7 8 9 10 6 C 0.000000 7 C 1.395634 0.000000 8 C 2.429453 1.392094 0.000000 9 H 3.396261 2.132953 1.083565 0.000000 10 H 2.156317 1.087504 2.138882 2.430705 0.000000 11 H 1.085928 2.163619 3.414532 4.289243 2.496749 12 H 2.155402 3.386830 3.866025 4.949140 4.295431 13 H 3.396462 3.860670 3.406305 4.323551 4.948108 14 C 5.102598 4.895058 3.766568 4.149363 5.857327 15 H 6.114221 5.774082 4.535203 4.707561 6.669698 16 H 5.167750 5.107534 4.108799 4.586031 6.093979 17 H 5.116688 5.117249 4.145293 4.674988 6.131427 18 C 5.602722 4.705017 3.445137 3.026554 5.207522 19 H 6.472076 5.439441 4.204318 3.550447 5.781980 20 H 4.940672 4.019890 2.942683 2.572893 4.443833 21 H 6.085063 5.379238 4.162501 3.948861 5.991740 22 H 6.108070 5.305956 3.916632 3.585767 5.936852 23 H 5.028061 3.977900 2.640281 2.018574 4.420820 11 12 13 14 15 11 H 0.000000 12 H 2.496454 0.000000 13 H 4.290638 2.434424 0.000000 14 C 6.159940 4.833615 2.483862 0.000000 15 H 7.185257 5.922808 3.557349 1.092577 0.000000 16 H 6.178246 4.689308 2.399166 1.101899 1.776522 17 H 6.123979 4.538721 2.172544 1.096999 1.766330 18 C 6.605152 6.409480 4.814835 3.296546 3.303042 19 H 7.442567 7.437800 5.882371 4.233945 4.049460 20 H 5.872215 5.934668 4.708439 3.752842 4.033053 21 H 7.093681 6.571804 4.784724 3.096525 2.991427 22 H 7.180037 6.646270 4.669379 2.569656 2.147178 23 H 6.035079 6.074206 4.638037 3.352296 3.455229 16 17 18 19 20 16 H 0.000000 17 H 1.776929 0.000000 18 C 3.458838 4.327144 0.000000 19 H 4.467706 5.250263 1.096678 0.000000 20 H 3.760164 4.723883 1.094739 1.775418 0.000000 21 H 2.993489 4.191800 1.095960 1.773358 1.771591 22 H 3.333819 3.339921 2.165805 2.508086 3.081662 23 H 4.064966 4.008876 2.172185 2.493756 2.550244 21 22 23 21 H 0.000000 22 H 2.516311 0.000000 23 H 3.085322 1.745249 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 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 2.191454 -0.586645 0.492181 2 7 0 1.202213 0.482304 0.395520 3 6 0 -0.147108 0.192290 0.192294 4 6 0 -1.066424 1.210396 -0.150604 5 6 0 -2.422673 0.931922 -0.307826 6 6 0 -2.918836 -0.360715 -0.143699 7 6 0 -2.019526 -1.377725 0.179920 8 6 0 -0.661625 -1.117010 0.341338 9 1 0 -0.002645 -1.942381 0.583457 10 1 0 -2.374041 -2.398095 0.305731 11 1 0 -3.976295 -0.572267 -0.271237 12 1 0 -3.096351 1.745036 -0.568033 13 1 0 -0.726079 2.228641 -0.295353 14 6 0 1.695401 1.807772 0.063641 15 1 0 2.762382 1.856535 0.293638 16 1 0 1.561971 2.067607 -0.998839 17 1 0 1.192354 2.576597 0.663025 18 6 0 2.570049 -1.237556 -0.846402 19 1 0 3.309402 -2.032758 -0.692413 20 1 0 1.692745 -1.675365 -1.333346 21 1 0 3.004088 -0.500862 -1.531982 22 1 0 3.085363 -0.159017 0.959675 23 1 0 1.827347 -1.346167 1.191977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5097179 0.9387698 0.7371474 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1096280797 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/385892/Gau-14344.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) = -405.530454805 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 176 NOA= 37 NOB= 37 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.14D-15 1.39D-09 XBig12= 1.53D+02 8.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.14D-15 1.39D-09 XBig12= 2.53D+01 1.01D+00. 69 vectors produced by pass 2 Test12= 7.14D-15 1.39D-09 XBig12= 2.08D-01 6.11D-02. 69 vectors produced by pass 3 Test12= 7.14D-15 1.39D-09 XBig12= 4.28D-04 2.60D-03. 69 vectors produced by pass 4 Test12= 7.14D-15 1.39D-09 XBig12= 3.37D-07 5.91D-05. 36 vectors produced by pass 5 Test12= 7.14D-15 1.39D-09 XBig12= 2.07D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 7.14D-15 1.39D-09 XBig12= 1.38D-13 4.65D-08. 1 vectors produced by pass 7 Test12= 7.14D-15 1.39D-09 XBig12= 1.43D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 385 with 72 vectors. Isotropic polarizability for W= 0.000000 99.66 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34457 -10.21897 -10.21876 -10.21319 -10.17776 Alpha occ. eigenvalues -- -10.17684 -10.17658 -10.17214 -10.17119 -10.16673 Alpha occ. eigenvalues -- -0.93929 -0.82964 -0.76006 -0.73567 -0.72477 Alpha occ. eigenvalues -- -0.67615 -0.62810 -0.58833 -0.56196 -0.52129 Alpha occ. eigenvalues -- -0.47624 -0.46849 -0.44888 -0.44616 -0.42063 Alpha occ. eigenvalues -- -0.41292 -0.40490 -0.39589 -0.38349 -0.37157 Alpha occ. eigenvalues -- -0.35579 -0.34730 -0.34352 -0.32334 -0.27567 Alpha occ. eigenvalues -- -0.23597 -0.18250 Alpha virt. eigenvalues -- 0.01300 0.02776 0.08232 0.10762 0.11982 Alpha virt. eigenvalues -- 0.12514 0.14306 0.15513 0.16133 0.16645 Alpha virt. eigenvalues -- 0.17137 0.18014 0.18541 0.18908 0.19240 Alpha virt. eigenvalues -- 0.20912 0.23431 0.24814 0.25949 0.28692 Alpha virt. eigenvalues -- 0.31911 0.33854 0.35841 0.37825 0.47199 Alpha virt. eigenvalues -- 0.49148 0.51124 0.52489 0.53613 0.54466 Alpha virt. eigenvalues -- 0.56431 0.57478 0.59156 0.59643 0.60311 Alpha virt. eigenvalues -- 0.60985 0.62112 0.62517 0.63338 0.63527 Alpha virt. eigenvalues -- 0.64730 0.67262 0.69594 0.71484 0.75148 Alpha virt. eigenvalues -- 0.77481 0.77556 0.81820 0.84006 0.84968 Alpha virt. eigenvalues -- 0.85479 0.85724 0.86250 0.88492 0.89061 Alpha virt. eigenvalues -- 0.90534 0.92108 0.93504 0.94584 0.96425 Alpha virt. eigenvalues -- 0.96813 0.97934 0.98704 1.00449 1.04413 Alpha virt. eigenvalues -- 1.05433 1.08531 1.10800 1.13136 1.19207 Alpha virt. eigenvalues -- 1.20377 1.22562 1.26574 1.31267 1.35369 Alpha virt. eigenvalues -- 1.37050 1.43990 1.45207 1.46370 1.50285 Alpha virt. eigenvalues -- 1.50566 1.53038 1.54023 1.59127 1.60478 Alpha virt. eigenvalues -- 1.71899 1.78559 1.81247 1.84219 1.86122 Alpha virt. eigenvalues -- 1.88490 1.88745 1.93674 1.95229 1.96749 Alpha virt. eigenvalues -- 1.98744 2.00341 2.02498 2.05354 2.07829 Alpha virt. eigenvalues -- 2.13879 2.15539 2.15747 2.16487 2.18822 Alpha virt. eigenvalues -- 2.21223 2.24302 2.28029 2.30229 2.30914 Alpha virt. eigenvalues -- 2.32791 2.33756 2.35792 2.42163 2.51356 Alpha virt. eigenvalues -- 2.54655 2.58416 2.60515 2.61413 2.64995 Alpha virt. eigenvalues -- 2.67742 2.70390 2.75545 2.77753 2.81498 Alpha virt. eigenvalues -- 2.90824 2.93748 3.19422 3.42638 4.05241 Alpha virt. eigenvalues -- 4.10269 4.13202 4.16705 4.21821 4.33226 Alpha virt. eigenvalues -- 4.34859 4.40178 4.47831 4.72804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876540 0.339224 -0.037445 0.005784 -0.000094 -0.000006 2 N 0.339224 6.925546 0.311750 -0.071086 0.005063 0.000392 3 C -0.037445 0.311750 4.502772 0.520776 -0.007655 -0.035537 4 C 0.005784 -0.071086 0.520776 5.035974 0.536595 -0.040780 5 C -0.000094 0.005063 -0.007655 0.536595 4.843624 0.552700 6 C -0.000006 0.000392 -0.035537 -0.040780 0.552700 4.871289 7 C 0.000271 0.004841 -0.008620 -0.043600 -0.024176 0.549936 8 C -0.007063 -0.072044 0.516351 -0.063026 -0.043373 -0.041242 9 H 0.004699 -0.010894 -0.042802 0.005781 0.000411 0.004911 10 H 0.000002 -0.000110 0.003655 0.000896 0.004873 -0.043468 11 H 0.000000 0.000005 0.000727 0.004821 -0.043713 0.358505 12 H 0.000002 -0.000106 0.003723 -0.041076 0.355308 -0.043666 13 H -0.000025 -0.012862 -0.041953 0.350231 -0.043964 0.004935 14 C -0.058600 0.322033 -0.040950 -0.012304 0.000013 0.000005 15 H -0.004379 -0.034752 0.003374 0.000524 -0.000006 0.000000 16 H 0.002101 -0.047637 -0.002950 0.005081 -0.000022 -0.000010 17 H 0.002982 -0.042377 -0.004959 0.003787 0.000258 -0.000010 18 C 0.359402 -0.065680 -0.002609 -0.000021 0.000004 -0.000001 19 H -0.024219 0.004598 0.000030 0.000001 0.000000 0.000000 20 H -0.032880 -0.004969 0.004439 -0.000029 -0.000018 0.000000 21 H -0.031732 -0.003053 -0.000222 -0.000016 0.000000 0.000000 22 H 0.378191 -0.039482 0.004533 -0.000166 0.000002 0.000000 23 H 0.374986 -0.036953 -0.010641 -0.000314 0.000005 -0.000012 7 8 9 10 11 12 1 C 0.000271 -0.007063 0.004699 0.000002 0.000000 0.000002 2 N 0.004841 -0.072044 -0.010894 -0.000110 0.000005 -0.000106 3 C -0.008620 0.516351 -0.042802 0.003655 0.000727 0.003723 4 C -0.043600 -0.063026 0.005781 0.000896 0.004821 -0.041076 5 C -0.024176 -0.043373 0.000411 0.004873 -0.043713 0.355308 6 C 0.549936 -0.041242 0.004911 -0.043468 0.358505 -0.043666 7 C 4.845109 0.540156 -0.042600 0.354945 -0.043847 0.004910 8 C 0.540156 5.029397 0.348260 -0.040847 0.004873 0.000861 9 H -0.042600 0.348260 0.617153 -0.006673 -0.000185 0.000016 10 H 0.354945 -0.040847 -0.006673 0.611617 -0.005577 -0.000214 11 H -0.043847 0.004873 -0.000185 -0.005577 0.613208 -0.005610 12 H 0.004910 0.000861 0.000016 -0.000214 -0.005610 0.611701 13 H 0.000396 0.005778 -0.000176 0.000016 -0.000184 -0.006631 14 C -0.000083 0.006077 -0.000093 0.000002 0.000000 -0.000003 15 H 0.000003 -0.000149 -0.000006 0.000000 0.000000 0.000000 16 H -0.000008 0.000047 0.000002 0.000000 0.000000 -0.000001 17 H -0.000001 -0.000117 0.000001 0.000000 0.000000 -0.000002 18 C -0.000033 -0.001566 -0.000845 -0.000002 0.000000 0.000000 19 H 0.000000 -0.000154 0.000081 0.000000 0.000000 0.000000 20 H -0.000111 0.003736 0.001271 -0.000004 0.000000 0.000000 21 H 0.000004 0.000061 -0.000041 0.000000 0.000000 0.000000 22 H -0.000011 0.000188 -0.000001 0.000000 0.000000 0.000000 23 H 0.000417 0.005995 0.001995 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000025 -0.058600 -0.004379 0.002101 0.002982 0.359402 2 N -0.012862 0.322033 -0.034752 -0.047637 -0.042377 -0.065680 3 C -0.041953 -0.040950 0.003374 -0.002950 -0.004959 -0.002609 4 C 0.350231 -0.012304 0.000524 0.005081 0.003787 -0.000021 5 C -0.043964 0.000013 -0.000006 -0.000022 0.000258 0.000004 6 C 0.004935 0.000005 0.000000 -0.000010 -0.000010 -0.000001 7 C 0.000396 -0.000083 0.000003 -0.000008 -0.000001 -0.000033 8 C 0.005778 0.006077 -0.000149 0.000047 -0.000117 -0.001566 9 H -0.000176 -0.000093 -0.000006 0.000002 0.000001 -0.000845 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 -0.000002 11 H -0.000184 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.006631 -0.000003 0.000000 -0.000001 -0.000002 0.000000 13 H 0.615222 0.008607 0.000045 0.000783 0.000043 -0.000006 14 C 0.008607 4.973172 0.374285 0.363881 0.375714 -0.000115 15 H 0.000045 0.374285 0.561137 -0.033847 -0.025383 -0.001044 16 H 0.000783 0.363881 -0.033847 0.615155 -0.052892 0.002059 17 H 0.000043 0.375714 -0.025383 -0.052892 0.580871 -0.000302 18 C -0.000006 -0.000115 -0.001044 0.002059 -0.000302 5.149568 19 H 0.000000 -0.000138 -0.000017 -0.000076 0.000007 0.355480 20 H 0.000001 -0.000374 0.000031 0.000182 -0.000010 0.379621 21 H -0.000004 0.003197 0.000477 -0.000185 -0.000013 0.376732 22 H -0.000003 -0.008370 0.006936 -0.000579 0.000708 -0.050667 23 H -0.000006 0.005693 0.000360 -0.000385 -0.000026 -0.055326 19 20 21 22 23 1 C -0.024219 -0.032880 -0.031732 0.378191 0.374986 2 N 0.004598 -0.004969 -0.003053 -0.039482 -0.036953 3 C 0.000030 0.004439 -0.000222 0.004533 -0.010641 4 C 0.000001 -0.000029 -0.000016 -0.000166 -0.000314 5 C 0.000000 -0.000018 0.000000 0.000002 0.000005 6 C 0.000000 0.000000 0.000000 0.000000 -0.000012 7 C 0.000000 -0.000111 0.000004 -0.000011 0.000417 8 C -0.000154 0.003736 0.000061 0.000188 0.005995 9 H 0.000081 0.001271 -0.000041 -0.000001 0.001995 10 H 0.000000 -0.000004 0.000000 0.000000 0.000003 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000001 -0.000004 -0.000003 -0.000006 14 C -0.000138 -0.000374 0.003197 -0.008370 0.005693 15 H -0.000017 0.000031 0.000477 0.006936 0.000360 16 H -0.000076 0.000182 -0.000185 -0.000579 -0.000385 17 H 0.000007 -0.000010 -0.000013 0.000708 -0.000026 18 C 0.355480 0.379621 0.376732 -0.050667 -0.055326 19 H 0.579696 -0.028685 -0.029300 -0.000191 0.000208 20 H -0.028685 0.544530 -0.029947 0.004767 -0.005451 21 H -0.029300 -0.029947 0.565591 -0.004626 0.004840 22 H -0.000191 0.004767 -0.004626 0.597123 -0.030668 23 H 0.000208 -0.005451 0.004840 -0.030668 0.591004 Mulliken charges: 1 1 C -0.147743 2 N -0.471446 3 C 0.364215 4 C -0.197834 5 C -0.135836 6 C -0.137941 7 C -0.137898 8 C -0.192201 9 H 0.119734 10 H 0.120886 11 H 0.116978 12 H 0.120787 13 H 0.119754 14 C -0.311648 15 H 0.152414 16 H 0.149302 17 H 0.161720 18 C -0.444649 19 H 0.142678 20 H 0.163901 21 H 0.148236 22 H 0.142316 23 H 0.154275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148847 2 N -0.471446 3 C 0.364215 4 C -0.078080 5 C -0.015049 6 C -0.020963 7 C -0.017012 8 C -0.072467 14 C 0.151788 18 C 0.010167 APT charges: 1 1 C 0.449329 2 N -0.870532 3 C 0.570383 4 C -0.204474 5 C 0.120333 6 C -0.189904 7 C 0.125513 8 C -0.197302 9 H 0.023582 10 H 0.004636 11 H 0.010519 12 H 0.003781 13 H 0.027137 14 C 0.378122 15 H -0.009316 16 H -0.068798 17 H -0.029814 18 C 0.005920 19 H -0.036198 20 H 0.001564 21 H -0.020302 22 H -0.055492 23 H -0.038686 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355151 2 N -0.870532 3 C 0.570383 4 C -0.177336 5 C 0.124113 6 C -0.179385 7 C 0.130149 8 C -0.173721 14 C 0.270193 18 C -0.049016 Electronic spatial extent (au): = 1634.2764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8445 Y= 0.2599 Z= -0.1114 Tot= 1.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2538 YY= -56.3200 ZZ= -64.5368 XY= 0.6007 XZ= 1.1660 YZ= -1.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7831 YY= 2.7169 ZZ= -5.4999 XY= 0.6007 XZ= 1.1660 YZ= -1.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0792 YYY= 2.8723 ZZZ= -0.0078 XYY= 1.0688 XXY= 1.4343 XXZ= -0.9337 XZZ= 6.9020 YZZ= 0.5805 YYZ= 1.4701 XYZ= 0.9334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.7306 YYYY= -558.9762 ZZZZ= -156.1404 XXXY= 8.2283 XXXZ= 21.2771 YYYX= 5.7449 YYYZ= -4.9417 ZZZX= -0.1583 ZZZY= -0.5538 XXYY= -328.5135 XXZZ= -290.1972 YYZZ= -125.3893 XXYZ= -6.1538 YYXZ= 3.6960 ZZXY= -0.1448 N-N= 5.151096280797D+02 E-N=-1.968930564594D+03 KE= 4.015071831576D+02 Exact polarizability: 138.097 3.688 105.199 6.732 -7.200 55.691 Approx polarizability: 200.373 7.780 168.151 15.990 -15.389 82.704 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 --- -18.5949 -15.1885 -10.9928 -0.0010 -0.0008 0.0007 Low frequencies --- 34.4339 86.0559 108.2245 Diagonal vibrational polarizability: 19.9000360 5.2845431 16.1500460 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 -- 33.6955 85.9112 108.2117 Red. masses -- 3.1243 2.7079 2.9535 Frc consts -- 0.0021 0.0118 0.0204 IR Inten -- 0.6193 0.0902 3.5831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.07 0.01 0.05 0.00 -0.02 -0.01 0.05 2 7 -0.01 0.00 -0.12 0.02 0.07 0.00 -0.01 0.01 0.16 3 6 -0.01 0.00 -0.06 0.03 0.05 0.02 -0.01 0.01 0.12 4 6 -0.04 0.03 0.11 -0.01 0.03 0.07 0.00 0.01 0.13 5 6 -0.05 0.04 0.17 0.00 -0.02 0.04 0.01 0.00 0.01 6 6 -0.03 0.02 0.06 0.06 -0.05 -0.06 0.02 -0.02 -0.12 7 6 -0.01 -0.01 -0.11 0.09 -0.03 -0.09 0.01 -0.02 -0.08 8 6 0.00 -0.02 -0.17 0.08 0.02 -0.04 -0.01 0.00 0.05 9 1 0.03 -0.04 -0.31 0.11 0.04 -0.06 -0.01 0.00 0.06 10 1 0.01 -0.03 -0.20 0.13 -0.05 -0.15 0.02 -0.03 -0.16 11 1 -0.04 0.03 0.11 0.07 -0.09 -0.10 0.04 -0.03 -0.23 12 1 -0.07 0.07 0.30 -0.03 -0.03 0.08 0.02 0.01 0.01 13 1 -0.06 0.05 0.21 -0.05 0.06 0.14 -0.01 0.03 0.23 14 6 -0.01 0.00 -0.13 0.00 0.08 0.02 0.04 -0.10 -0.24 15 1 0.03 -0.06 -0.31 0.01 0.08 -0.03 0.08 -0.12 -0.39 16 1 -0.18 0.04 -0.09 -0.06 0.11 0.03 -0.08 -0.36 -0.29 17 1 0.12 0.00 -0.02 0.02 0.06 0.06 0.19 0.09 -0.36 18 6 0.16 -0.07 0.16 -0.24 -0.18 0.04 -0.06 0.12 -0.02 19 1 0.14 -0.06 0.31 -0.24 -0.18 0.06 -0.06 0.09 -0.13 20 1 0.23 -0.10 0.07 -0.33 -0.23 0.26 -0.07 0.18 -0.05 21 1 0.26 -0.11 0.17 -0.32 -0.31 -0.15 -0.06 0.18 0.04 22 1 -0.08 0.05 0.16 0.10 0.10 -0.22 0.00 -0.07 0.08 23 1 -0.11 0.06 0.07 0.10 0.17 0.19 -0.02 -0.06 -0.01 4 5 6 A A A Frequencies -- 182.9281 213.6944 245.1055 Red. masses -- 1.5406 1.0688 2.0856 Frc consts -- 0.0304 0.0288 0.0738 IR Inten -- 0.8056 0.0357 0.0502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.03 0.01 0.00 0.01 -0.01 -0.08 2 7 -0.01 0.03 0.06 0.00 -0.01 0.02 0.01 0.00 -0.09 3 6 0.01 0.02 -0.05 0.00 -0.02 0.00 -0.03 0.04 0.06 4 6 -0.01 0.00 -0.06 0.01 0.00 0.00 -0.06 0.04 0.12 5 6 -0.02 -0.01 0.04 0.00 0.02 0.01 -0.05 -0.01 0.02 6 6 -0.01 -0.01 0.09 -0.01 0.02 0.00 -0.01 -0.04 -0.12 7 6 0.03 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.00 0.00 8 6 0.03 0.00 -0.10 -0.02 -0.01 -0.01 -0.03 0.05 0.12 9 1 0.05 0.00 -0.17 -0.02 -0.02 -0.01 -0.03 0.07 0.17 10 1 0.05 -0.02 -0.03 -0.03 0.01 -0.03 0.02 -0.01 -0.02 11 1 -0.02 -0.01 0.19 -0.01 0.04 0.01 0.02 -0.08 -0.26 12 1 -0.04 -0.02 0.07 0.01 0.03 0.02 -0.05 -0.02 0.00 13 1 -0.02 -0.01 -0.12 0.02 -0.01 0.00 -0.09 0.05 0.14 14 6 0.07 -0.02 -0.02 -0.01 -0.02 -0.01 0.04 0.01 0.00 15 1 -0.04 0.09 0.46 -0.04 0.03 0.11 -0.07 0.12 0.47 16 1 0.53 -0.24 -0.13 0.09 -0.08 -0.04 0.47 -0.07 -0.08 17 1 -0.24 0.07 -0.40 -0.10 0.00 -0.11 -0.28 0.01 -0.27 18 6 -0.05 0.03 0.02 0.02 0.00 0.00 0.10 -0.08 -0.03 19 1 -0.13 -0.04 -0.01 0.43 0.37 -0.05 0.05 -0.10 0.11 20 1 -0.08 0.13 -0.03 0.12 -0.48 0.26 0.13 -0.07 -0.09 21 1 0.03 0.02 0.06 -0.48 0.11 -0.19 0.21 -0.14 -0.03 22 1 -0.03 -0.04 0.05 0.03 0.07 -0.05 -0.01 0.00 -0.06 23 1 -0.07 -0.01 0.01 0.09 0.01 0.03 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 285.8263 390.9025 409.1136 Red. masses -- 2.2556 3.4889 2.9804 Frc consts -- 0.1086 0.3141 0.2939 IR Inten -- 0.8584 8.7244 0.2809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 0.01 0.04 -0.04 -0.11 0.19 0.12 0.00 2 7 -0.01 0.02 -0.05 -0.01 0.02 0.28 0.05 0.03 0.04 3 6 -0.02 0.10 -0.03 -0.03 0.11 0.06 0.01 -0.02 -0.01 4 6 -0.08 0.06 -0.01 -0.07 0.07 -0.06 -0.06 -0.08 -0.04 5 6 -0.07 -0.05 -0.02 -0.07 -0.02 -0.07 -0.10 -0.04 0.02 6 6 0.00 -0.08 0.00 -0.03 -0.01 0.08 -0.16 -0.02 -0.01 7 6 0.06 -0.02 0.04 0.04 0.02 -0.01 -0.12 -0.01 -0.05 8 6 0.03 0.08 0.00 0.02 0.10 -0.08 -0.10 -0.01 0.00 9 1 0.07 0.12 -0.01 0.08 0.12 -0.15 -0.13 -0.02 0.07 10 1 0.13 -0.04 0.08 0.11 -0.01 -0.03 -0.10 -0.02 -0.05 11 1 0.02 -0.15 0.01 -0.03 -0.06 0.16 -0.17 -0.01 0.01 12 1 -0.13 -0.11 -0.04 -0.10 -0.07 -0.14 -0.06 0.01 0.07 13 1 -0.13 0.08 0.01 -0.13 0.08 -0.11 -0.07 -0.06 -0.03 14 6 0.19 -0.03 0.04 -0.06 -0.02 0.02 0.21 0.00 0.03 15 1 0.23 -0.27 -0.13 -0.02 0.04 -0.19 0.24 -0.19 -0.07 16 1 0.08 0.12 0.09 -0.28 -0.17 0.00 0.18 0.05 0.05 17 1 0.42 0.00 0.21 0.02 0.04 0.00 0.41 0.07 0.10 18 6 -0.01 0.02 0.00 0.14 -0.16 -0.08 0.01 0.01 0.01 19 1 0.20 0.22 -0.05 0.11 -0.13 0.21 -0.10 -0.10 -0.02 20 1 0.08 -0.19 0.01 0.23 -0.26 -0.16 -0.10 0.12 0.12 21 1 -0.23 0.16 0.01 0.28 -0.29 -0.13 0.06 -0.10 -0.08 22 1 -0.14 -0.19 0.16 0.07 -0.05 -0.17 0.21 0.27 -0.19 23 1 -0.26 -0.10 -0.08 0.15 -0.09 -0.11 0.38 0.14 0.14 10 11 12 A A A Frequencies -- 425.0919 491.0097 532.2472 Red. masses -- 3.1615 2.9772 2.8381 Frc consts -- 0.3366 0.4229 0.4737 IR Inten -- 0.1927 4.6116 4.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.16 0.05 -0.10 0.07 -0.04 0.05 2 7 0.01 0.01 0.00 -0.01 0.15 0.03 0.05 -0.06 -0.14 3 6 0.01 -0.02 0.01 0.01 -0.07 0.14 -0.02 0.07 0.24 4 6 -0.03 0.01 0.22 0.07 -0.12 0.01 -0.02 0.02 0.03 5 6 0.03 -0.04 -0.21 0.07 -0.02 -0.02 -0.01 -0.03 -0.12 6 6 -0.02 0.01 0.00 -0.02 0.03 0.06 -0.05 0.02 0.16 7 6 -0.06 0.04 0.20 -0.05 -0.04 -0.06 0.02 0.00 -0.12 8 6 0.02 -0.06 -0.21 -0.03 -0.11 0.04 -0.01 0.05 0.02 9 1 0.04 -0.11 -0.43 -0.09 -0.21 -0.12 0.06 -0.01 -0.33 10 1 -0.11 0.08 0.42 -0.09 -0.04 -0.23 0.11 -0.07 -0.45 11 1 -0.02 0.02 -0.02 -0.03 0.10 0.05 -0.04 0.00 0.13 12 1 0.09 -0.07 -0.44 0.16 0.01 -0.14 0.04 -0.10 -0.46 13 1 -0.05 0.05 0.42 0.16 -0.17 -0.12 0.00 -0.04 -0.35 14 6 0.03 0.01 0.00 0.09 0.16 -0.02 -0.02 -0.03 -0.01 15 1 0.01 0.01 0.06 0.10 0.01 -0.02 -0.03 0.04 0.03 16 1 0.09 -0.01 -0.02 0.13 0.16 -0.02 0.00 0.05 0.01 17 1 0.01 0.03 -0.05 0.19 0.22 -0.01 -0.10 -0.12 0.03 18 6 -0.01 0.01 0.00 0.01 -0.04 -0.02 -0.01 0.02 0.02 19 1 -0.02 -0.01 0.00 0.07 0.07 0.26 -0.02 -0.02 -0.19 20 1 -0.02 0.01 0.02 0.16 -0.23 -0.11 -0.10 0.13 0.07 21 1 -0.01 -0.01 -0.02 0.08 -0.13 -0.07 -0.09 0.11 0.06 22 1 0.03 0.04 -0.03 -0.14 -0.17 0.07 0.06 0.02 0.03 23 1 0.03 0.04 0.02 -0.36 0.04 -0.21 0.06 0.00 0.09 13 14 15 A A A Frequencies -- 550.3883 633.5408 704.4816 Red. masses -- 2.9872 6.3331 1.9726 Frc consts -- 0.5331 1.4977 0.5768 IR Inten -- 0.1040 0.0472 15.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.16 0.08 0.01 0.02 -0.01 0.01 0.01 0.00 2 7 0.18 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.14 0.02 -0.03 -0.03 0.13 -0.03 -0.02 0.02 0.11 4 6 0.00 -0.08 0.00 0.20 0.25 -0.01 0.01 -0.01 -0.08 5 6 -0.03 -0.08 0.03 0.29 -0.18 0.08 -0.03 0.03 0.15 6 6 -0.14 -0.04 -0.05 0.02 -0.12 0.03 0.01 -0.02 -0.11 7 6 -0.06 0.07 0.00 -0.21 -0.29 0.02 -0.02 0.03 0.15 8 6 -0.03 0.08 -0.03 -0.27 0.15 -0.07 0.01 -0.01 -0.07 9 1 -0.14 0.01 0.01 -0.11 0.27 -0.06 0.08 -0.09 -0.53 10 1 0.04 0.04 0.08 -0.07 -0.33 0.04 0.02 -0.02 -0.10 11 1 -0.14 -0.04 -0.05 -0.05 0.30 -0.06 0.08 -0.10 -0.52 12 1 0.04 0.00 0.10 0.17 -0.28 0.07 0.01 -0.02 -0.09 13 1 -0.14 -0.03 0.03 0.02 0.29 -0.06 0.08 -0.10 -0.54 14 6 -0.04 0.16 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.00 15 1 -0.04 0.42 -0.07 -0.02 0.04 0.00 0.01 -0.03 -0.03 16 1 -0.17 0.09 -0.04 -0.01 0.00 -0.01 -0.01 0.01 0.01 17 1 -0.23 0.04 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.03 18 6 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.06 -0.01 -0.23 -0.01 0.00 0.02 0.00 0.00 0.00 20 1 -0.05 0.02 0.03 -0.01 0.00 0.03 0.00 0.00 0.00 21 1 -0.14 0.11 0.06 0.01 -0.02 -0.02 0.00 0.00 0.00 22 1 0.06 -0.41 0.29 0.00 0.04 -0.01 0.01 0.02 -0.02 23 1 -0.27 -0.16 -0.10 0.01 0.01 -0.01 0.00 0.02 0.01 16 17 18 A A A Frequencies -- 741.1966 762.8049 796.8832 Red. masses -- 4.2369 1.7891 1.1447 Frc consts -- 1.3714 0.6134 0.4283 IR Inten -- 1.8513 49.5808 7.4877 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.09 0.00 0.01 0.00 -0.05 -0.07 0.02 2 7 0.02 0.04 0.03 0.00 0.01 0.04 0.00 0.00 0.00 3 6 -0.13 -0.03 -0.02 0.03 -0.03 -0.20 0.00 0.00 -0.01 4 6 -0.10 0.15 -0.04 -0.01 0.01 0.08 0.01 -0.01 0.00 5 6 -0.11 0.17 -0.04 0.00 0.00 0.01 0.01 -0.01 0.00 6 6 0.18 0.04 0.02 -0.02 0.02 0.12 -0.01 0.00 0.00 7 6 -0.05 -0.20 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 8 6 -0.04 -0.19 0.03 -0.01 0.02 0.08 0.00 0.00 0.00 9 1 0.07 -0.11 -0.01 0.01 -0.02 -0.10 0.02 0.01 -0.01 10 1 -0.30 -0.12 -0.06 0.08 -0.08 -0.46 0.00 0.00 -0.02 11 1 0.18 0.03 -0.02 0.10 -0.12 -0.67 -0.01 0.01 -0.03 12 1 -0.30 0.00 -0.07 0.07 -0.09 -0.45 0.03 0.00 -0.01 13 1 0.05 0.10 -0.04 0.01 -0.02 -0.07 0.00 -0.01 0.01 14 6 0.05 0.18 -0.04 0.00 0.00 0.01 0.01 0.04 -0.01 15 1 0.06 0.21 -0.04 0.00 0.00 -0.02 0.01 0.05 -0.01 16 1 0.05 0.16 -0.04 -0.02 -0.03 0.00 0.01 0.04 -0.01 17 1 0.04 0.18 -0.05 0.00 0.01 0.00 0.01 0.04 -0.01 18 6 0.05 -0.06 -0.04 0.00 0.00 0.00 -0.02 -0.04 0.00 19 1 0.05 -0.13 -0.41 -0.01 0.00 0.03 0.14 0.11 -0.07 20 1 -0.09 0.10 0.06 0.00 -0.01 0.02 0.20 -0.02 -0.42 21 1 -0.11 0.08 0.01 0.00 -0.02 -0.03 0.05 0.28 0.38 22 1 0.11 -0.18 0.18 -0.01 -0.01 0.02 0.10 0.14 -0.46 23 1 0.00 -0.12 0.03 -0.01 -0.01 -0.03 0.24 0.15 0.42 19 20 21 A A A Frequencies -- 817.6204 868.3759 906.0450 Red. masses -- 1.2575 1.5274 2.3799 Frc consts -- 0.4953 0.6786 1.1511 IR Inten -- 0.0658 6.8295 2.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.14 2 7 0.00 0.00 0.00 -0.01 0.00 -0.03 0.16 -0.04 0.00 3 6 0.00 0.00 0.00 -0.02 0.02 0.10 0.07 0.01 0.01 4 6 -0.01 0.02 0.09 0.02 -0.02 -0.11 -0.02 0.06 -0.02 5 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.08 0.06 -0.03 6 6 0.00 0.00 0.00 -0.01 0.02 0.09 0.02 0.00 0.01 7 6 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.04 -0.08 0.01 8 6 0.01 -0.02 -0.09 0.02 -0.02 -0.11 -0.01 -0.05 0.00 9 1 -0.09 0.10 0.58 -0.08 0.09 0.52 -0.03 -0.07 0.04 10 1 -0.05 0.06 0.33 0.00 0.00 0.01 -0.12 -0.06 -0.01 11 1 0.00 0.00 0.00 0.09 -0.11 -0.60 0.03 -0.02 -0.03 12 1 0.05 -0.06 -0.34 0.01 -0.01 -0.02 -0.17 0.01 0.00 13 1 0.10 -0.12 -0.59 -0.08 0.10 0.52 -0.07 0.08 0.01 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 15 1 0.01 0.00 -0.03 -0.01 -0.01 0.03 0.02 0.26 -0.05 16 1 -0.01 0.01 0.00 0.02 0.01 0.00 -0.15 -0.05 0.02 17 1 0.00 0.00 0.01 0.01 0.01 -0.01 -0.19 -0.22 0.04 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.11 0.12 19 1 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.06 0.25 0.61 20 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.11 -0.13 -0.05 21 1 0.00 0.01 0.01 0.00 0.01 0.00 0.12 -0.01 0.14 22 1 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.12 -0.18 -0.23 23 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.14 22 23 24 A A A Frequencies -- 947.8578 974.6760 999.2850 Red. masses -- 1.3185 1.2283 3.7497 Frc consts -- 0.6980 0.6875 2.2061 IR Inten -- 0.0093 0.1326 2.2976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.08 0.14 0.11 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.02 0.01 4 6 0.01 -0.01 -0.06 0.00 -0.01 -0.03 0.05 0.24 -0.04 5 6 -0.02 0.02 0.10 -0.01 0.01 0.08 -0.01 -0.02 0.01 6 6 0.00 0.00 0.00 0.02 -0.01 -0.07 -0.18 -0.03 -0.03 7 6 0.01 -0.02 -0.10 -0.01 0.02 0.07 -0.02 0.01 0.01 8 6 -0.01 0.01 0.06 0.00 0.00 -0.03 0.13 -0.21 0.05 9 1 0.05 -0.06 -0.34 -0.04 0.05 0.25 -0.03 -0.32 0.16 10 1 -0.10 0.10 0.59 0.09 -0.09 -0.53 -0.10 0.01 -0.12 11 1 0.00 0.00 0.01 -0.07 0.09 0.47 -0.20 -0.01 0.04 12 1 0.09 -0.11 -0.59 0.09 -0.10 -0.54 -0.07 -0.08 -0.06 13 1 -0.06 0.07 0.32 -0.04 0.04 0.25 -0.12 0.30 -0.05 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.11 0.04 15 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.06 -0.03 16 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.14 -0.18 0.03 17 1 0.00 0.00 0.00 0.01 0.02 -0.01 -0.12 -0.17 0.01 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.08 -0.12 19 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.08 -0.05 -0.23 20 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.06 -0.04 -0.22 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 22 1 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.06 0.15 23 1 -0.02 0.01 0.00 0.03 -0.03 -0.01 -0.27 0.30 0.17 25 26 27 A A A Frequencies -- 1009.2590 1066.6517 1095.3617 Red. masses -- 4.0737 2.2384 1.8631 Frc consts -- 2.4448 1.5005 1.3171 IR Inten -- 19.9862 7.8671 16.8855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.17 0.11 0.00 0.03 0.01 -0.07 -0.01 0.16 2 7 0.12 0.05 -0.01 0.03 0.00 0.00 -0.01 -0.10 -0.01 3 6 0.09 0.02 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 4 6 -0.05 -0.19 0.03 -0.08 0.00 -0.01 0.01 0.00 0.00 5 6 -0.09 0.12 -0.04 0.04 -0.16 0.04 0.00 0.01 0.00 6 6 0.16 0.04 0.02 0.19 0.03 0.02 -0.01 0.00 0.00 7 6 -0.05 -0.15 0.03 -0.02 0.17 -0.03 0.01 0.00 0.00 8 6 -0.10 0.15 -0.05 -0.08 -0.03 -0.01 -0.01 0.01 0.00 9 1 -0.04 0.23 0.04 -0.32 -0.23 -0.01 0.05 0.05 -0.02 10 1 -0.03 -0.17 -0.03 -0.39 0.30 -0.11 0.05 -0.01 0.02 11 1 0.16 0.05 0.04 0.21 0.03 0.03 0.00 -0.03 0.00 12 1 -0.06 0.14 -0.06 -0.27 -0.43 0.04 0.03 0.03 0.00 13 1 0.03 -0.22 0.06 -0.36 0.09 -0.08 0.02 -0.01 0.01 14 6 -0.01 -0.14 0.04 0.03 -0.01 0.01 0.09 0.08 -0.02 15 1 -0.01 0.06 -0.02 0.03 0.10 -0.03 0.09 0.38 -0.08 16 1 -0.13 -0.15 0.04 -0.06 -0.02 0.01 -0.13 0.02 0.01 17 1 -0.13 -0.22 0.04 -0.06 -0.08 0.01 -0.15 -0.09 -0.01 18 6 0.02 -0.08 -0.12 0.00 -0.01 -0.01 -0.02 0.07 -0.13 19 1 0.09 -0.04 -0.24 0.01 0.01 0.00 -0.13 0.05 0.37 20 1 0.07 -0.04 -0.25 0.02 -0.02 -0.05 0.08 -0.24 -0.03 21 1 0.00 0.03 -0.02 0.01 0.00 0.00 0.20 -0.31 -0.39 22 1 -0.05 0.06 0.15 0.02 0.01 -0.01 -0.11 0.21 0.05 23 1 -0.31 0.35 0.18 -0.05 0.06 0.03 0.28 -0.20 0.14 28 29 30 A A A Frequencies -- 1113.3716 1124.4762 1153.0136 Red. masses -- 1.5837 1.6841 1.2959 Frc consts -- 1.1566 1.2547 1.0151 IR Inten -- 23.9753 2.4979 13.1757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.10 0.04 -0.03 0.04 0.01 0.01 0.01 2 7 0.00 -0.04 0.03 -0.01 0.05 -0.02 0.00 0.01 0.07 3 6 -0.02 0.03 -0.01 -0.01 0.07 -0.01 -0.03 -0.01 -0.01 4 6 -0.02 -0.03 0.00 -0.09 -0.06 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.05 -0.06 0.02 0.01 -0.01 0.00 6 6 -0.01 0.03 -0.01 -0.01 0.10 -0.02 -0.01 0.00 0.00 7 6 0.00 -0.02 0.00 -0.03 -0.06 0.01 0.00 0.01 0.00 8 6 0.03 -0.02 0.01 0.11 -0.03 0.02 0.01 0.00 0.00 9 1 0.13 0.06 0.00 0.34 0.16 0.03 0.04 0.03 0.01 10 1 -0.04 -0.01 0.00 -0.21 -0.01 -0.03 0.01 0.01 0.00 11 1 -0.04 0.19 -0.04 -0.11 0.66 -0.14 -0.01 0.02 0.00 12 1 0.09 0.04 0.01 0.17 0.04 0.02 0.02 0.00 0.00 13 1 -0.12 0.00 -0.01 -0.39 0.02 -0.08 0.01 0.00 0.02 14 6 0.10 0.01 0.00 -0.03 -0.03 0.01 0.01 -0.04 -0.13 15 1 0.10 0.42 -0.10 -0.02 -0.12 0.00 -0.08 -0.01 0.28 16 1 -0.22 -0.07 0.03 0.02 -0.03 0.00 0.14 0.69 0.03 17 1 -0.22 -0.19 -0.01 0.03 0.03 -0.01 -0.12 -0.50 0.35 18 6 0.08 -0.02 0.07 -0.03 0.02 -0.02 0.00 -0.01 -0.01 19 1 -0.02 -0.18 -0.34 -0.02 0.06 0.15 0.01 0.00 -0.01 20 1 -0.18 0.25 0.29 0.05 -0.09 -0.06 0.01 -0.01 -0.02 21 1 -0.20 0.08 0.00 0.08 -0.06 -0.04 0.01 0.00 0.00 22 1 -0.25 0.27 -0.09 0.07 -0.10 0.04 0.02 -0.03 0.03 23 1 0.09 0.01 0.01 0.04 -0.07 0.00 -0.03 0.03 0.00 31 32 33 A A A Frequencies -- 1194.2535 1195.5394 1231.3935 Red. masses -- 1.3315 1.4258 1.1505 Frc consts -- 1.1189 1.2007 1.0278 IR Inten -- 5.4845 10.3979 11.1772 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.01 -0.07 -0.07 0.01 0.01 -0.01 0.01 2 7 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 3 6 -0.09 -0.04 0.00 0.12 0.01 0.01 0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.06 0.00 -0.01 5 6 0.00 -0.03 0.00 -0.06 0.00 -0.01 0.03 0.03 0.00 6 6 -0.02 0.04 -0.01 0.01 0.03 0.00 0.02 0.00 0.00 7 6 0.06 0.02 0.01 0.00 -0.03 0.01 0.04 -0.02 0.01 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 9 1 -0.07 -0.03 0.00 -0.22 -0.19 -0.01 -0.41 -0.33 -0.01 10 1 0.53 -0.13 0.10 0.23 -0.10 0.06 0.45 -0.15 0.10 11 1 -0.10 0.49 -0.10 -0.06 0.40 -0.08 0.02 0.00 0.00 12 1 -0.25 -0.23 0.00 -0.43 -0.30 -0.01 0.38 0.32 0.00 13 1 0.22 -0.07 0.05 0.09 -0.01 0.02 -0.44 0.13 -0.10 14 6 0.04 0.01 0.01 -0.06 0.01 -0.02 0.01 0.00 0.00 15 1 0.05 0.21 -0.06 -0.07 -0.27 0.09 0.01 -0.02 0.00 16 1 -0.09 -0.06 0.01 0.14 0.09 -0.02 -0.01 0.01 0.01 17 1 -0.07 -0.03 -0.04 0.11 0.06 0.05 -0.02 -0.03 0.01 18 6 -0.04 -0.04 0.01 0.05 0.04 -0.01 0.00 0.01 0.00 19 1 0.08 0.07 -0.01 -0.09 -0.09 0.00 -0.01 0.00 0.01 20 1 0.06 -0.02 -0.19 -0.07 0.03 0.22 0.00 0.00 0.02 21 1 0.01 0.08 0.16 -0.02 -0.09 -0.19 0.01 -0.01 -0.01 22 1 0.08 -0.13 0.13 -0.10 0.18 -0.18 0.02 0.02 -0.06 23 1 -0.13 0.05 -0.12 0.14 -0.04 0.15 -0.02 0.01 0.02 34 35 36 A A A Frequencies -- 1264.0284 1317.0033 1362.8427 Red. masses -- 2.5624 1.6355 5.4005 Frc consts -- 2.4122 1.6714 5.9098 IR Inten -- 38.7148 58.1545 14.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.03 0.07 0.00 0.00 -0.05 0.07 -0.01 2 7 -0.03 0.23 -0.05 -0.09 0.03 -0.01 0.13 -0.18 0.04 3 6 -0.10 0.10 -0.04 0.09 0.12 -0.01 -0.13 0.27 -0.07 4 6 0.04 -0.04 0.02 0.06 -0.03 0.02 0.15 -0.07 0.04 5 6 0.00 -0.03 0.01 -0.05 -0.01 -0.01 -0.15 -0.16 0.01 6 6 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.03 0.20 -0.04 7 6 0.04 0.01 0.00 0.02 -0.04 0.01 0.21 -0.05 0.04 8 6 -0.04 -0.05 0.00 0.00 -0.02 0.00 -0.16 -0.15 0.00 9 1 -0.15 -0.15 0.00 -0.20 -0.20 -0.01 0.04 0.01 0.01 10 1 0.00 0.02 0.00 -0.17 0.01 -0.03 -0.16 0.07 -0.03 11 1 0.01 -0.11 0.02 0.01 -0.05 0.01 0.03 -0.16 0.04 12 1 0.03 -0.01 0.00 -0.05 0.00 -0.01 0.29 0.19 0.01 13 1 0.48 -0.18 0.11 0.05 -0.03 0.01 0.09 -0.05 0.03 14 6 0.03 -0.14 0.04 0.02 -0.01 -0.01 -0.07 0.08 -0.03 15 1 0.03 0.31 -0.04 0.01 0.06 0.02 -0.06 -0.27 0.03 16 1 -0.25 -0.10 0.07 -0.07 0.02 0.01 0.26 0.04 -0.07 17 1 -0.19 -0.21 -0.03 -0.08 -0.09 0.01 0.20 0.19 0.05 18 6 0.04 0.06 -0.01 -0.07 -0.06 0.01 0.02 0.01 -0.01 19 1 -0.09 -0.05 0.07 0.10 0.10 0.00 -0.02 -0.02 0.02 20 1 -0.03 -0.03 0.19 0.06 -0.04 -0.22 -0.02 0.03 0.03 21 1 0.04 -0.11 -0.18 0.04 0.10 0.24 -0.04 -0.02 -0.08 22 1 0.21 -0.17 -0.27 -0.30 0.39 0.32 0.10 -0.18 -0.04 23 1 0.02 0.02 0.17 0.26 -0.38 -0.33 -0.17 0.27 0.15 37 38 39 A A A Frequencies -- 1381.7098 1402.1777 1414.4059 Red. masses -- 1.3971 1.4825 1.6509 Frc consts -- 1.5715 1.7173 1.9459 IR Inten -- 3.8023 79.6514 45.4038 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.09 0.08 0.06 0.01 -0.06 -0.04 2 7 0.03 -0.06 0.02 0.10 0.04 -0.02 0.14 0.06 0.01 3 6 -0.02 0.04 -0.01 -0.05 -0.01 -0.01 -0.08 -0.03 -0.01 4 6 -0.09 0.02 -0.02 -0.03 0.01 -0.01 -0.04 0.01 -0.01 5 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.01 0.01 6 6 0.02 -0.10 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.04 -0.01 8 6 0.07 0.05 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 9 1 -0.37 -0.31 0.00 -0.02 -0.02 -0.01 0.17 0.12 -0.01 10 1 -0.31 0.10 -0.07 0.05 0.01 0.01 0.25 -0.04 0.05 11 1 -0.06 0.34 -0.07 0.00 0.05 -0.01 0.03 -0.09 0.02 12 1 0.27 0.22 0.00 0.10 0.06 0.00 0.04 -0.02 0.01 13 1 0.50 -0.16 0.11 0.13 -0.04 0.03 0.06 -0.02 0.01 14 6 -0.02 0.01 0.00 -0.04 -0.01 0.00 -0.06 -0.05 0.02 15 1 -0.01 0.06 -0.02 -0.03 -0.07 -0.01 -0.03 0.08 -0.08 16 1 0.09 0.03 -0.01 0.10 -0.03 -0.02 0.20 0.08 0.00 17 1 0.09 0.07 0.01 0.06 0.02 0.05 0.17 0.13 -0.01 18 6 0.00 0.00 -0.01 0.01 -0.02 0.06 -0.02 -0.01 -0.04 19 1 0.00 0.02 0.05 0.02 -0.07 -0.24 -0.02 0.05 0.20 20 1 -0.02 0.00 0.03 0.10 0.04 -0.19 -0.06 -0.03 0.05 21 1 0.02 0.02 0.02 -0.10 -0.07 -0.08 0.02 0.11 0.13 22 1 -0.07 0.11 0.03 0.13 -0.13 -0.18 -0.47 0.50 0.36 23 1 -0.13 0.12 0.05 0.47 -0.59 -0.37 0.12 0.02 0.12 40 41 42 A A A Frequencies -- 1433.6812 1490.2091 1506.6105 Red. masses -- 1.2548 1.2081 1.9926 Frc consts -- 1.5196 1.5807 2.6648 IR Inten -- 16.1784 3.5872 1.7422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 0.00 0.01 0.03 0.00 -0.01 -0.01 2 7 0.00 0.00 -0.01 -0.02 -0.04 0.00 -0.01 0.05 -0.01 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.03 -0.12 0.03 4 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.10 0.05 0.01 5 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.13 -0.03 -0.02 6 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.02 -0.09 0.02 7 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.12 0.03 0.01 8 6 0.00 0.00 0.00 0.04 0.01 0.00 -0.10 0.02 -0.02 9 1 -0.01 -0.01 -0.01 -0.08 -0.08 0.01 0.09 0.19 -0.02 10 1 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.27 0.17 -0.07 11 1 0.00 0.01 0.00 0.01 -0.12 0.02 -0.08 0.47 -0.10 12 1 0.00 0.00 0.00 -0.12 -0.10 0.00 0.20 0.27 -0.02 13 1 0.00 0.00 0.00 -0.13 0.02 -0.03 -0.19 0.16 -0.07 14 6 0.00 0.00 0.00 -0.04 -0.09 0.01 0.01 -0.06 0.00 15 1 0.00 -0.03 0.03 -0.02 0.56 -0.13 -0.03 0.19 0.13 16 1 -0.04 -0.01 0.00 0.23 0.39 0.08 -0.16 0.21 0.08 17 1 -0.01 -0.01 0.00 0.34 0.32 -0.16 0.14 0.20 -0.18 18 6 0.05 -0.07 -0.11 0.01 0.00 0.00 0.02 0.01 0.00 19 1 0.04 0.06 0.53 -0.02 -0.04 -0.02 -0.17 -0.15 0.06 20 1 -0.35 0.23 0.36 0.02 -0.01 -0.01 0.09 -0.09 -0.06 21 1 -0.13 0.41 0.32 -0.03 0.01 -0.01 -0.16 0.11 0.01 22 1 0.14 -0.14 -0.12 0.10 0.05 -0.22 -0.05 0.00 0.08 23 1 0.09 -0.16 -0.11 -0.18 -0.06 -0.16 0.09 -0.03 0.03 43 44 45 A A A Frequencies -- 1514.7681 1519.8420 1525.5096 Red. masses -- 1.0883 1.0755 1.0508 Frc consts -- 1.4713 1.4637 1.4408 IR Inten -- 7.8369 7.3801 0.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.03 2 7 0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 3 6 0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 8 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 9 1 0.01 -0.02 0.00 0.07 0.07 -0.01 0.05 0.05 0.00 10 1 0.09 -0.04 0.02 -0.02 0.03 -0.01 0.00 0.01 0.00 11 1 0.03 -0.09 0.02 -0.01 0.08 -0.02 0.00 0.01 0.00 12 1 0.00 -0.03 0.01 0.05 0.05 0.00 0.01 0.01 0.00 13 1 0.07 -0.04 -0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 14 6 0.01 0.00 -0.05 0.00 -0.01 -0.01 0.00 0.02 0.00 15 1 -0.15 0.15 0.65 -0.04 0.11 0.14 0.01 -0.05 -0.01 16 1 -0.46 -0.17 -0.01 -0.05 -0.07 -0.01 0.04 -0.13 -0.04 17 1 0.42 0.15 0.13 0.15 0.03 0.08 -0.02 -0.09 0.11 18 6 0.01 0.01 0.00 -0.04 -0.02 -0.01 -0.01 0.04 -0.03 19 1 -0.10 -0.09 0.01 0.44 0.39 -0.21 -0.24 -0.24 -0.20 20 1 0.06 -0.08 -0.03 -0.25 0.16 0.24 0.10 -0.51 0.29 21 1 -0.07 0.05 0.01 0.50 -0.27 0.05 0.23 0.19 0.31 22 1 -0.01 -0.04 0.06 0.01 0.08 -0.14 0.03 0.23 -0.25 23 1 0.05 0.02 0.03 -0.09 -0.04 -0.06 -0.26 -0.09 -0.24 46 47 48 A A A Frequencies -- 1541.8012 1554.0986 1559.2632 Red. masses -- 1.1053 1.1638 1.8903 Frc consts -- 1.5480 1.6561 2.7078 IR Inten -- 11.1937 1.6067 146.6623 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.00 0.00 0.02 -0.01 0.02 -0.02 2 7 0.00 0.01 0.00 0.01 -0.02 0.01 -0.09 -0.01 0.00 3 6 0.02 -0.01 0.01 0.04 0.02 0.00 0.15 0.03 0.02 4 6 -0.01 0.01 0.00 -0.04 0.02 -0.01 -0.05 0.05 -0.02 5 6 -0.01 -0.02 0.00 -0.01 -0.04 0.01 -0.08 -0.09 0.00 6 6 0.01 0.00 0.00 0.03 0.02 0.00 0.08 0.01 0.01 7 6 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.10 0.06 -0.03 8 6 -0.02 -0.02 0.00 -0.01 -0.03 0.00 -0.04 -0.07 0.01 9 1 0.12 0.11 0.02 0.13 0.07 0.01 0.29 0.18 0.01 10 1 0.04 0.00 0.00 0.16 -0.04 0.03 0.32 -0.07 0.06 11 1 0.01 0.03 0.00 0.05 -0.04 0.02 0.09 0.03 0.01 12 1 0.06 0.04 0.00 0.11 0.06 0.01 0.27 0.19 0.01 13 1 0.05 0.00 0.01 0.21 -0.05 0.04 0.32 -0.05 0.06 14 6 0.00 0.02 -0.01 0.04 -0.02 0.02 -0.02 -0.01 0.00 15 1 -0.01 0.02 0.03 0.02 -0.31 0.07 0.02 0.33 -0.21 16 1 0.05 -0.21 -0.06 -0.35 0.43 0.15 0.34 -0.07 -0.05 17 1 0.05 -0.12 0.20 -0.25 0.22 -0.50 0.13 -0.08 0.19 18 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.02 0.03 0.22 0.03 0.02 -0.03 -0.04 -0.05 -0.05 20 1 0.02 0.29 -0.28 -0.01 0.01 0.00 0.02 -0.07 0.05 21 1 -0.32 -0.04 -0.23 0.03 -0.03 -0.01 0.02 0.04 0.05 22 1 0.00 0.38 -0.31 0.01 0.13 -0.13 0.07 -0.27 0.11 23 1 -0.43 -0.05 -0.24 -0.14 -0.04 -0.12 0.14 0.05 0.10 49 50 51 A A A Frequencies -- 1629.8499 1667.8630 2998.1425 Red. masses -- 5.3228 5.3867 1.0516 Frc consts -- 8.3308 8.8286 5.5694 IR Inten -- 10.5063 130.0063 69.3012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 7 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 3 6 0.05 -0.27 0.06 0.20 0.05 0.02 0.00 0.00 0.00 4 6 -0.12 0.15 -0.05 -0.28 0.00 -0.04 0.00 0.00 0.00 5 6 -0.03 -0.21 0.03 0.25 0.14 0.01 0.00 0.00 0.00 6 6 -0.06 0.35 -0.07 -0.14 -0.03 -0.01 0.00 0.00 0.00 7 6 0.11 -0.19 0.05 0.28 -0.02 0.05 0.00 0.00 0.00 8 6 0.05 0.18 -0.02 -0.27 -0.12 -0.02 0.00 0.00 0.00 9 1 -0.30 -0.10 -0.03 0.23 0.29 -0.02 0.00 0.00 0.00 10 1 -0.24 -0.09 -0.02 -0.31 0.17 -0.08 0.00 0.00 0.00 11 1 0.08 -0.47 0.10 -0.15 -0.02 -0.02 0.00 0.00 0.00 12 1 0.25 0.00 0.04 -0.24 -0.28 0.02 0.00 0.00 0.00 13 1 0.33 0.02 0.05 0.31 -0.19 0.08 0.01 0.02 0.00 14 6 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.05 15 1 0.02 0.06 -0.04 0.00 0.08 -0.04 -0.22 -0.01 -0.06 16 1 0.02 -0.03 0.00 0.05 0.09 0.03 0.12 -0.19 0.89 17 1 -0.02 -0.04 0.02 0.03 0.04 -0.04 0.13 -0.20 -0.19 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.00 20 1 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 22 1 -0.04 0.01 0.04 0.03 -0.09 0.01 0.03 0.02 0.02 23 1 0.08 -0.02 0.04 0.05 0.00 0.01 -0.01 -0.02 0.02 52 53 54 A A A Frequencies -- 3050.2626 3060.0277 3066.0871 Red. masses -- 1.0359 1.0626 1.0885 Frc consts -- 5.6785 5.8622 6.0291 IR Inten -- 23.8547 32.3029 48.7458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.06 -0.01 0.00 -0.01 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 -0.02 0.03 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.05 -0.07 15 1 -0.01 0.00 0.00 -0.07 0.00 -0.01 0.22 0.00 0.03 16 1 0.00 0.00 0.02 -0.01 0.03 -0.10 0.05 -0.08 0.30 17 1 0.01 -0.02 -0.01 0.06 -0.08 -0.07 -0.43 0.62 0.49 18 6 0.02 -0.02 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 -0.43 0.47 -0.10 -0.05 0.06 -0.02 -0.02 0.02 -0.01 20 1 0.39 0.19 0.20 -0.06 -0.03 -0.03 0.00 0.00 0.00 21 1 -0.23 -0.40 0.36 0.03 0.04 -0.03 0.01 0.01 -0.01 22 1 0.03 0.01 0.01 0.61 0.31 0.30 0.10 0.05 0.05 23 1 0.00 0.00 -0.01 -0.23 -0.44 0.39 -0.04 -0.08 0.07 55 56 57 A A A Frequencies -- 3091.0738 3116.7912 3131.5102 Red. masses -- 1.1038 1.1018 1.1027 Frc consts -- 6.2139 6.3060 6.3711 IR Inten -- 8.8652 41.8622 20.7378 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.02 0.01 0.02 -0.01 0.02 0.01 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 0.00 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 -0.03 0.04 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.01 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 15 1 0.07 0.00 0.02 0.02 0.00 0.00 0.25 0.01 0.05 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.04 17 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 18 6 -0.01 -0.03 0.01 -0.03 0.07 -0.05 0.08 0.04 0.01 19 1 -0.09 0.09 -0.02 0.48 -0.50 0.10 -0.14 0.18 -0.03 20 1 0.16 0.07 0.09 0.15 0.09 0.07 -0.65 -0.32 -0.36 21 1 0.10 0.17 -0.15 -0.26 -0.43 0.39 -0.15 -0.28 0.26 22 1 -0.49 -0.24 -0.26 -0.04 -0.02 -0.02 -0.14 -0.07 -0.08 23 1 -0.25 -0.49 0.45 -0.09 -0.17 0.16 -0.05 -0.10 0.09 58 59 60 A A A Frequencies -- 3137.9025 3177.4491 3183.6651 Red. masses -- 1.0971 1.0852 1.0897 Frc consts -- 6.3649 6.4553 6.5076 IR Inten -- 42.2996 5.7070 21.8323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.03 0.04 -0.01 0.04 -0.04 0.01 6 6 0.00 0.00 0.00 0.04 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.02 -0.06 0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.08 -0.10 0.03 0.09 -0.11 0.03 10 1 0.00 0.00 0.00 0.20 0.58 -0.07 0.23 0.65 -0.08 11 1 0.00 0.00 0.00 -0.43 -0.09 -0.05 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.39 -0.47 0.15 -0.43 0.52 -0.16 13 1 0.01 0.03 0.00 0.04 0.11 -0.02 -0.04 -0.12 0.02 14 6 -0.08 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.89 0.03 0.20 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.11 -0.17 -0.15 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.16 0.08 0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.05 -0.05 0.00 -0.01 0.01 -0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 3207.6251 3225.2839 3230.2258 Red. masses -- 1.0946 1.0907 1.0908 Frc consts -- 6.6355 6.6850 6.7059 IR Inten -- 36.7219 20.3309 10.2773 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 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.08 0.01 5 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.08 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 8 6 -0.01 0.01 0.00 0.05 -0.06 0.02 -0.01 0.01 0.00 9 1 0.12 -0.15 0.04 -0.59 0.72 -0.21 0.08 -0.10 0.03 10 1 0.09 0.26 -0.03 0.08 0.21 -0.03 -0.02 -0.06 0.01 11 1 0.86 0.17 0.10 0.10 0.02 0.01 -0.09 -0.02 -0.01 12 1 0.18 -0.22 0.07 0.01 -0.01 0.00 -0.13 0.15 -0.05 13 1 0.05 0.14 -0.02 0.05 0.15 -0.02 0.31 0.90 -0.13 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.02 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 0.03 0.05 -0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 Molecular mass: 135.10480 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 719.101226 1922.453437 2448.277175 X 0.999982 -0.004867 -0.003574 Y 0.004854 0.999982 -0.003462 Z 0.003591 0.003444 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12045 0.04505 0.03538 Rotational constants (GHZ): 2.50972 0.93877 0.73715 Zero-point vibrational energy 532648.8 (Joules/Mol) 127.30612 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.48 123.61 155.69 263.19 307.46 (Kelvin) 352.65 411.24 562.42 588.62 611.61 706.45 765.78 791.89 911.52 1013.59 1066.42 1097.50 1146.54 1176.37 1249.40 1303.60 1363.75 1402.34 1437.75 1452.10 1534.67 1575.98 1601.89 1617.87 1658.93 1718.26 1720.11 1771.70 1818.65 1894.87 1960.82 1987.97 2017.42 2035.01 2062.74 2144.08 2167.67 2179.41 2186.71 2194.87 2218.31 2236.00 2243.43 2344.99 2399.68 4313.65 4388.64 4402.69 4411.41 4447.36 4484.36 4505.54 4514.74 4571.63 4580.58 4615.05 4640.46 4647.57 Zero-point correction= 0.202875 (Hartree/Particle) Thermal correction to Energy= 0.212779 Thermal correction to Enthalpy= 0.213723 Thermal correction to Gibbs Free Energy= 0.167152 Sum of electronic and zero-point Energies= -405.327580 Sum of electronic and thermal Energies= -405.317676 Sum of electronic and thermal Enthalpies= -405.316731 Sum of electronic and thermal Free Energies= -405.363302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 133.521 37.534 98.017 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.615 Rotational 0.889 2.981 29.605 Vibrational 131.744 31.572 27.797 Vibration 1 0.594 1.983 5.599 Vibration 2 0.601 1.959 3.751 Vibration 3 0.606 1.943 3.301 Vibration 4 0.630 1.863 2.298 Vibration 5 0.644 1.820 2.012 Vibration 6 0.660 1.771 1.766 Vibration 7 0.684 1.700 1.499 Vibration 8 0.759 1.490 0.997 Vibration 9 0.773 1.450 0.930 Vibration 10 0.787 1.416 0.875 Vibration 11 0.847 1.270 0.681 Vibration 12 0.887 1.179 0.582 Vibration 13 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.130434D-76 -76.884609 -177.033355 Total V=0 0.269967D+17 16.431311 37.834491 Vib (Bot) 0.320871D-90 -90.493670 -208.369376 Vib (Bot) 1 0.614315D+01 0.788391 1.815338 Vib (Bot) 2 0.239489D+01 0.379286 0.873339 Vib (Bot) 3 0.189341D+01 0.277244 0.638379 Vib (Bot) 4 0.109686D+01 0.040151 0.092451 Vib (Bot) 5 0.928054D+00 -0.032427 -0.074665 Vib (Bot) 6 0.798108D+00 -0.097938 -0.225511 Vib (Bot) 7 0.670568D+00 -0.173557 -0.399630 Vib (Bot) 8 0.458977D+00 -0.338209 -0.778756 Vib (Bot) 9 0.432739D+00 -0.363774 -0.837620 Vib (Bot) 10 0.411449D+00 -0.385683 -0.888069 Vib (Bot) 11 0.337386D+00 -0.471873 -1.086527 Vib (Bot) 12 0.299849D+00 -0.523097 -1.204475 Vib (Bot) 13 0.285024D+00 -0.545118 -1.255181 Vib (V=0) 0.664125D+03 2.822250 6.498470 Vib (V=0) 1 0.666347D+01 0.823700 1.896640 Vib (V=0) 2 0.294653D+01 0.469311 1.080629 Vib (V=0) 3 0.245831D+01 0.390637 0.899476 Vib (V=0) 4 0.170545D+01 0.231838 0.533827 Vib (V=0) 5 0.155417D+01 0.191500 0.440945 Vib (V=0) 6 0.144179D+01 0.158903 0.365888 Vib (V=0) 7 0.133646D+01 0.125955 0.290023 Vib (V=0) 8 0.117872D+01 0.071410 0.164428 Vib (V=0) 9 0.116126D+01 0.064929 0.149505 Vib (V=0) 10 0.114753D+01 0.059763 0.137609 Vib (V=0) 11 0.110318D+01 0.042647 0.098199 Vib (V=0) 12 0.108302D+01 0.034636 0.079751 Vib (V=0) 13 0.107553D+01 0.031624 0.072817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617250D+08 7.790461 17.938200 Rotational 0.658566D+06 5.818600 13.397821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009767 -0.000001894 -0.000006995 2 7 0.000010622 -0.000004107 0.000012224 3 6 -0.000009712 0.000005233 -0.000005869 4 6 0.000005559 -0.000004729 -0.000000652 5 6 0.000001636 -0.000002551 -0.000003225 6 6 -0.000000621 -0.000002744 -0.000001478 7 6 -0.000001557 0.000002272 -0.000001385 8 6 0.000001064 0.000003627 -0.000001101 9 1 -0.000000778 -0.000001090 -0.000001791 10 1 0.000000102 0.000000775 -0.000004531 11 1 0.000002619 -0.000000321 -0.000004321 12 1 0.000001602 -0.000003856 -0.000000006 13 1 0.000001222 -0.000003134 0.000001774 14 6 -0.000001507 -0.000000438 0.000006963 15 1 -0.000000341 0.000000722 0.000001529 16 1 0.000001632 -0.000002798 0.000000703 17 1 -0.000000539 -0.000002360 0.000003839 18 6 0.000006368 0.000011852 0.000003075 19 1 -0.000001747 0.000001816 -0.000002173 20 1 -0.000002002 -0.000002087 -0.000002302 21 1 -0.000000675 0.000002205 0.000001278 22 1 -0.000002944 0.000000411 0.000000587 23 1 -0.000000234 0.000003195 0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012224 RMS 0.000004024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008625 RMS 0.000001917 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 --- 0.00065 0.00241 0.00325 0.00519 0.01226 Eigenvalues --- 0.01440 0.01675 0.01698 0.02130 0.02179 Eigenvalues --- 0.02480 0.02678 0.02889 0.02986 0.04501 Eigenvalues --- 0.04532 0.04660 0.04967 0.06493 0.06622 Eigenvalues --- 0.08681 0.11046 0.11815 0.12002 0.12401 Eigenvalues --- 0.12480 0.12592 0.13118 0.13219 0.13433 Eigenvalues --- 0.16315 0.17367 0.17680 0.18635 0.19254 Eigenvalues --- 0.19889 0.20581 0.22139 0.24404 0.27655 Eigenvalues --- 0.28637 0.31854 0.32973 0.33115 0.33355 Eigenvalues --- 0.33752 0.33954 0.34724 0.34928 0.35322 Eigenvalues --- 0.35446 0.35714 0.36024 0.36342 0.36462 Eigenvalues --- 0.37403 0.38882 0.40533 0.45394 0.47052 Eigenvalues --- 0.50018 0.52132 0.52687 Angle between quadratic step and forces= 69.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014414 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 2.75835 0.00001 0.00000 0.00002 0.00002 2.75837 R2 2.90233 -0.00001 0.00000 -0.00003 -0.00003 2.90229 R3 2.07051 0.00000 0.00000 0.00000 0.00000 2.07052 R4 2.06937 0.00000 0.00000 -0.00001 -0.00001 2.06936 R5 2.63620 -0.00001 0.00000 -0.00003 -0.00003 2.63617 R6 2.74514 0.00000 0.00000 0.00001 0.00001 2.74515 R7 2.67198 0.00000 0.00000 0.00000 0.00000 2.67199 R8 2.67328 0.00000 0.00000 0.00000 0.00000 2.67329 R9 2.63322 0.00000 0.00000 -0.00001 -0.00001 2.63322 R10 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R11 2.63481 0.00000 0.00000 0.00000 0.00000 2.63481 R12 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R13 2.63737 0.00000 0.00000 0.00000 0.00000 2.63736 R14 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R15 2.63068 0.00000 0.00000 0.00000 0.00000 2.63068 R16 2.05508 0.00000 0.00000 0.00000 0.00000 2.05509 R17 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R18 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R19 2.08229 0.00000 0.00000 0.00000 0.00000 2.08228 R20 2.07303 0.00000 0.00000 -0.00001 -0.00001 2.07302 R21 2.07242 0.00000 0.00000 0.00001 0.00001 2.07243 R22 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R23 2.07106 0.00000 0.00000 0.00000 0.00000 2.07107 A1 2.00393 0.00000 0.00000 -0.00002 -0.00002 2.00391 A2 1.87063 0.00000 0.00000 0.00003 0.00003 1.87066 A3 1.90171 0.00000 0.00000 -0.00004 -0.00004 1.90168 A4 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91363 A5 1.92301 0.00000 0.00000 0.00003 0.00003 1.92304 A6 1.84347 0.00000 0.00000 0.00002 0.00002 1.84349 A7 2.10938 0.00000 0.00000 0.00000 0.00000 2.10938 A8 2.04120 0.00000 0.00000 -0.00002 -0.00002 2.04118 A9 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A10 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A11 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 A12 2.04373 0.00000 0.00000 -0.00002 -0.00002 2.04371 A13 2.11330 0.00000 0.00000 0.00002 0.00002 2.11332 A14 2.10009 0.00000 0.00000 -0.00001 -0.00001 2.10008 A15 2.06979 0.00000 0.00000 -0.00001 -0.00001 2.06978 A16 2.11572 0.00000 0.00000 0.00000 0.00000 2.11572 A17 2.07203 0.00000 0.00000 -0.00001 -0.00001 2.07202 A18 2.09543 0.00000 0.00000 0.00001 0.00001 2.09544 A19 2.06414 0.00000 0.00000 -0.00001 -0.00001 2.06413 A20 2.10983 0.00000 0.00000 0.00001 0.00001 2.10984 A21 2.10918 0.00000 0.00000 0.00000 0.00000 2.10919 A22 2.11643 0.00000 0.00000 0.00001 0.00001 2.11644 A23 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A24 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 A25 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A26 2.10290 0.00000 0.00000 0.00002 0.00002 2.10292 A27 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A28 1.90094 0.00000 0.00000 -0.00002 -0.00002 1.90092 A29 1.97614 0.00000 0.00000 -0.00001 -0.00001 1.97613 A30 1.93795 0.00000 0.00000 0.00001 0.00001 1.93796 A31 1.88673 0.00000 0.00000 0.00002 0.00002 1.88675 A32 1.87709 0.00000 0.00000 -0.00001 -0.00001 1.87708 A33 1.88183 0.00000 0.00000 0.00001 0.00001 1.88185 A34 1.92956 0.00000 0.00000 0.00001 0.00001 1.92957 A35 1.93866 0.00001 0.00000 0.00005 0.00005 1.93871 A36 1.93687 0.00000 0.00000 -0.00002 -0.00002 1.93684 A37 1.88888 0.00000 0.00000 -0.00002 -0.00002 1.88886 A38 1.88414 0.00000 0.00000 -0.00001 -0.00001 1.88413 A39 1.88383 0.00000 0.00000 -0.00001 -0.00001 1.88382 D1 1.32191 0.00000 0.00000 0.00018 0.00018 1.32209 D2 -1.46388 0.00000 0.00000 0.00014 0.00014 -1.46374 D3 -2.83114 0.00000 0.00000 0.00017 0.00017 -2.83097 D4 0.66625 0.00000 0.00000 0.00013 0.00013 0.66638 D5 -0.84417 0.00000 0.00000 0.00019 0.00019 -0.84398 D6 2.65322 0.00000 0.00000 0.00015 0.00015 2.65337 D7 -3.13466 0.00000 0.00000 -0.00003 -0.00003 -3.13469 D8 -1.03740 0.00000 0.00000 -0.00002 -0.00002 -1.03741 D9 1.05838 0.00000 0.00000 -0.00001 -0.00001 1.05837 D10 1.04188 0.00000 0.00000 -0.00005 -0.00005 1.04183 D11 3.13914 0.00000 0.00000 -0.00003 -0.00003 3.13911 D12 -1.04827 0.00000 0.00000 -0.00003 -0.00003 -1.04830 D13 -0.97989 0.00000 0.00000 -0.00008 -0.00008 -0.97997 D14 1.11737 0.00000 0.00000 -0.00006 -0.00006 1.11731 D15 -3.07004 0.00000 0.00000 -0.00006 -0.00006 -3.07010 D16 -2.93276 0.00000 0.00000 -0.00015 -0.00015 -2.93292 D17 0.22899 0.00000 0.00000 -0.00017 -0.00017 0.22882 D18 -0.15411 0.00000 0.00000 -0.00012 -0.00012 -0.15422 D19 3.00765 0.00000 0.00000 -0.00013 -0.00013 3.00751 D20 -0.35716 0.00000 0.00000 -0.00009 -0.00009 -0.35724 D21 1.74239 0.00000 0.00000 -0.00009 -0.00009 1.74231 D22 -2.42098 0.00000 0.00000 -0.00007 -0.00007 -2.42105 D23 3.13337 0.00000 0.00000 -0.00012 -0.00012 3.13324 D24 -1.05027 0.00000 0.00000 -0.00012 -0.00012 -1.05039 D25 1.06955 0.00000 0.00000 -0.00011 -0.00011 1.06944 D26 -3.10157 0.00000 0.00000 0.00004 0.00004 -3.10153 D27 0.03847 0.00000 0.00000 0.00004 0.00004 0.03850 D28 0.02081 0.00000 0.00000 0.00006 0.00006 0.02086 D29 -3.12235 0.00000 0.00000 0.00005 0.00005 -3.12230 D30 3.10191 0.00000 0.00000 -0.00004 -0.00004 3.10187 D31 -0.04126 0.00000 0.00000 -0.00011 -0.00011 -0.04137 D32 -0.02026 0.00000 0.00000 -0.00006 -0.00006 -0.02031 D33 3.11975 0.00000 0.00000 -0.00013 -0.00013 3.11963 D34 -0.00938 0.00000 0.00000 -0.00002 -0.00002 -0.00940 D35 3.13732 0.00000 0.00000 -0.00001 -0.00001 3.13731 D36 3.13375 0.00000 0.00000 -0.00001 -0.00001 3.13374 D37 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D38 -0.00341 0.00000 0.00000 -0.00003 -0.00003 -0.00343 D39 -3.13751 0.00000 0.00000 -0.00005 -0.00005 -3.13756 D40 3.13301 0.00000 0.00000 -0.00003 -0.00003 3.13298 D41 -0.00109 0.00000 0.00000 -0.00006 -0.00006 -0.00115 D42 0.00395 0.00000 0.00000 0.00002 0.00002 0.00398 D43 -3.13194 0.00000 0.00000 0.00004 0.00004 -3.13189 D44 3.13806 0.00000 0.00000 0.00005 0.00005 3.13811 D45 0.00217 0.00000 0.00000 0.00006 0.00006 0.00224 D46 0.00827 0.00000 0.00000 0.00002 0.00002 0.00829 D47 -3.13177 0.00000 0.00000 0.00009 0.00009 -3.13169 D48 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D49 0.00419 0.00000 0.00000 0.00007 0.00007 0.00426 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-2.271578D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4597 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.395 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4527 -DE/DX = 0.0 ! ! R7 R(3,4) 1.414 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4146 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3934 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3921 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0875 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0926 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1019 -DE/DX = 0.0 ! ! R20 R(14,17) 1.097 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0967 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0947 -DE/DX = 0.0 ! ! R23 R(18,21) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,18) 114.8167 -DE/DX = 0.0 ! ! A2 A(2,1,22) 107.1791 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9602 -DE/DX = 0.0 ! ! A4 A(18,1,22) 109.6437 -DE/DX = 0.0 ! ! A5 A(18,1,23) 110.1805 -DE/DX = 0.0 ! ! A6 A(22,1,23) 105.623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.8588 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.952 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.9988 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.965 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.9283 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.0972 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0834 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3262 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5903 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.2218 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.7183 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0593 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2667 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8846 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8474 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.2625 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0324 -DE/DX = 0.0 ! ! A24 A(8,7,10) 118.7043 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0573 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.4872 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.4554 -DE/DX = 0.0 ! ! A28 A(2,14,15) 108.916 -DE/DX = 0.0 ! ! A29 A(2,14,16) 113.2246 -DE/DX = 0.0 ! ! A30 A(2,14,17) 111.0365 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.1019 -DE/DX = 0.0 ! ! A32 A(15,14,17) 107.5492 -DE/DX = 0.0 ! ! A33 A(16,14,17) 107.8212 -DE/DX = 0.0 ! ! A34 A(1,18,19) 110.5556 -DE/DX = 0.0 ! ! A35 A(1,18,20) 111.0769 -DE/DX = 0.0 ! ! A36 A(1,18,21) 110.9743 -DE/DX = 0.0 ! ! A37 A(19,18,20) 108.2248 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.9535 -DE/DX = 0.0 ! ! A39 A(20,18,21) 107.9358 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 75.7398 -DE/DX = 0.0 ! ! D2 D(18,1,2,14) -83.8741 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -162.2126 -DE/DX = 0.0 ! ! D4 D(22,1,2,14) 38.1736 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -48.3676 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) 152.0185 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) -179.6028 -DE/DX = 0.0 ! ! D8 D(2,1,18,20) -59.4384 -DE/DX = 0.0 ! ! D9 D(2,1,18,21) 60.6406 -DE/DX = 0.0 ! ! D10 D(22,1,18,19) 59.6951 -DE/DX = 0.0 ! ! D11 D(22,1,18,20) 179.8595 -DE/DX = 0.0 ! ! D12 D(22,1,18,21) -60.0615 -DE/DX = 0.0 ! ! D13 D(23,1,18,19) -56.1438 -DE/DX = 0.0 ! ! D14 D(23,1,18,20) 64.0206 -DE/DX = 0.0 ! ! D15 D(23,1,18,21) -175.9005 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -168.035 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 13.1201 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -8.8296 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 172.3255 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) -20.4635 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) 99.8318 -DE/DX = 0.0 ! ! D22 D(1,2,14,17) -138.7119 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 179.5289 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) -60.1758 -DE/DX = 0.0 ! ! D25 D(3,2,14,17) 61.2805 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -177.7067 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) 2.2039 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 1.1921 -DE/DX = 0.0 ! ! D29 D(8,3,4,13) -178.8973 -DE/DX = 0.0 ! ! D30 D(2,3,8,7) 177.7266 -DE/DX = 0.0 ! ! D31 D(2,3,8,9) -2.3639 -DE/DX = 0.0 ! ! D32 D(4,3,8,7) -1.1608 -DE/DX = 0.0 ! ! D33 D(4,3,8,9) 178.7488 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.5374 -DE/DX = 0.0 ! ! D35 D(3,4,5,12) 179.7553 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) 179.5505 -DE/DX = 0.0 ! ! D37 D(13,4,5,12) -0.1568 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.1951 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -179.766 -DE/DX = 0.0 ! ! D40 D(12,5,6,7) 179.5083 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -0.0626 -DE/DX = 0.0 ! ! D42 D(5,6,7,8) 0.2265 -DE/DX = 0.0 ! ! D43 D(5,6,7,10) -179.4467 -DE/DX = 0.0 ! ! D44 D(11,6,7,8) 179.7975 -DE/DX = 0.0 ! ! D45 D(11,6,7,10) 0.1244 -DE/DX = 0.0 ! ! D46 D(6,7,8,3) 0.4739 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) -179.4374 -DE/DX = 0.0 ! ! D48 D(10,7,8,3) -179.8487 -DE/DX = 0.0 ! ! 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0000059,0.00000023,-0.00000320,-0.00000386\\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 12 minutes 37.1 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 07:30:40 2019.