Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/226490/Gau-4067.inp" -scrdir="/scratch/webmo-13362/226490/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4068. 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 26-Feb-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C7H12ON(+1) N-protonated 2-quinuclidone --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 C 2 B9 1 A8 6 D7 0 O 10 B10 2 A9 1 D8 0 H 9 B11 10 A10 2 D9 0 H 9 B12 10 A11 2 D10 0 H 5 B13 6 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 H 3 B17 4 A16 5 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.48636 B2 1.48404 B3 1.56064 B4 1.53983 B5 1.56376 B6 1.09649 B7 1.09705 B8 1.54142 B9 1.45461 B10 1.20628 B11 1.09684 B12 1.09881 B13 1.09553 B14 1.09662 B15 1.09679 B16 1.09531 B17 1.09478 B18 1.07 B19 1.09541 B20 1.09415 A1 109.05045 A2 112.76865 A3 107.57004 A4 112.03728 A5 110.88948 A6 110.80965 A7 108.2966 A8 106.95094 A9 122.54467 A10 108.30257 A11 109.22774 A12 110.52022 A13 110.01878 A14 110.42687 A15 111.4413 A16 111.3794 A17 109.47122 A18 106.57903 A19 107.91699 D1 54.57991 D2 6.66182 D3 -61.16821 D4 125.71575 D5 -115.73645 D6 -60.387 D7 56.64515 D8 112.33273 D9 131.27602 D10 -113.08133 D11 178.40859 D12 58.0667 D13 175.89694 D14 126.60781 D15 -114.29746 D16 178.83179 D17 60.85857 D18 175.58968 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4864 estimate D2E/DX2 ! ! R2 R(1,6) 1.5638 estimate D2E/DX2 ! ! R3 R(1,20) 1.0954 estimate D2E/DX2 ! ! R4 R(1,21) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.484 estimate D2E/DX2 ! ! R6 R(2,10) 1.4546 estimate D2E/DX2 ! ! R7 R(2,19) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.5606 estimate D2E/DX2 ! ! R9 R(3,17) 1.0953 estimate D2E/DX2 ! ! R10 R(3,18) 1.0948 estimate D2E/DX2 ! ! R11 R(4,5) 1.5398 estimate D2E/DX2 ! ! R12 R(4,15) 1.0966 estimate D2E/DX2 ! ! R13 R(4,16) 1.0968 estimate D2E/DX2 ! ! R14 R(5,6) 1.5429 estimate D2E/DX2 ! ! R15 R(5,9) 1.5414 estimate D2E/DX2 ! ! R16 R(5,14) 1.0955 estimate D2E/DX2 ! ! R17 R(6,7) 1.0965 estimate D2E/DX2 ! ! R18 R(6,8) 1.097 estimate D2E/DX2 ! ! R19 R(9,10) 1.5307 estimate D2E/DX2 ! ! R20 R(9,12) 1.0968 estimate D2E/DX2 ! ! R21 R(9,13) 1.0988 estimate D2E/DX2 ! ! R22 R(10,11) 1.2063 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0373 estimate D2E/DX2 ! ! A2 A(2,1,20) 106.579 estimate D2E/DX2 ! ! A3 A(2,1,21) 107.917 estimate D2E/DX2 ! ! A4 A(6,1,20) 111.3506 estimate D2E/DX2 ! ! A5 A(6,1,21) 111.5958 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.0821 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.0505 estimate D2E/DX2 ! ! A8 A(1,2,10) 106.9509 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.0695 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.6812 estimate D2E/DX2 ! ! A12 A(10,2,19) 112.5327 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.7687 estimate D2E/DX2 ! ! A14 A(2,3,17) 106.6759 estimate D2E/DX2 ! ! A15 A(2,3,18) 107.4948 estimate D2E/DX2 ! ! A16 A(4,3,17) 111.4413 estimate D2E/DX2 ! ! A17 A(4,3,18) 111.3794 estimate D2E/DX2 ! ! A18 A(17,3,18) 106.7502 estimate D2E/DX2 ! ! A19 A(3,4,5) 107.57 estimate D2E/DX2 ! ! A20 A(3,4,15) 111.0893 estimate D2E/DX2 ! ! A21 A(3,4,16) 110.8078 estimate D2E/DX2 ! ! A22 A(5,4,15) 110.0188 estimate D2E/DX2 ! ! A23 A(5,4,16) 110.4269 estimate D2E/DX2 ! ! A24 A(15,4,16) 106.953 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.6158 estimate D2E/DX2 ! ! A26 A(4,5,9) 108.0942 estimate D2E/DX2 ! ! A27 A(4,5,14) 110.7056 estimate D2E/DX2 ! ! A28 A(6,5,9) 108.2966 estimate D2E/DX2 ! ! A29 A(6,5,14) 110.5202 estimate D2E/DX2 ! ! A30 A(9,5,14) 110.5266 estimate D2E/DX2 ! ! A31 A(1,6,5) 108.171 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.8895 estimate D2E/DX2 ! ! A33 A(1,6,8) 110.8096 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.1094 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.97 estimate D2E/DX2 ! ! A36 A(7,6,8) 106.8986 estimate D2E/DX2 ! ! A37 A(5,9,10) 108.6241 estimate D2E/DX2 ! ! A38 A(5,9,12) 112.4923 estimate D2E/DX2 ! ! A39 A(5,9,13) 111.5709 estimate D2E/DX2 ! ! A40 A(10,9,12) 108.3026 estimate D2E/DX2 ! ! A41 A(10,9,13) 109.2277 estimate D2E/DX2 ! ! A42 A(12,9,13) 106.5305 estimate D2E/DX2 ! ! A43 A(2,10,9) 113.1623 estimate D2E/DX2 ! ! A44 A(2,10,11) 122.5447 estimate D2E/DX2 ! ! A45 A(9,10,11) 124.2429 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -61.1682 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 56.6452 estimate D2E/DX2 ! ! D3 D(6,1,2,19) 178.8318 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 60.8586 estimate D2E/DX2 ! ! D5 D(20,1,2,10) 178.6719 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -59.1414 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 175.5897 estimate D2E/DX2 ! ! D8 D(21,1,2,10) -66.597 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 55.5897 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 4.8796 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 125.7157 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -115.7365 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -114.3782 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 6.4579 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 125.0057 estimate D2E/DX2 ! ! D16 D(21,1,6,5) 126.0224 estimate D2E/DX2 ! ! D17 D(21,1,6,7) -113.1414 estimate D2E/DX2 ! ! D18 D(21,1,6,8) 5.4064 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.5799 estimate D2E/DX2 ! ! D20 D(1,2,3,17) -68.0748 estimate D2E/DX2 ! ! D21 D(1,2,3,18) 177.7289 estimate D2E/DX2 ! ! D22 D(10,2,3,4) -61.8898 estimate D2E/DX2 ! ! D23 D(10,2,3,17) 175.4555 estimate D2E/DX2 ! ! D24 D(10,2,3,18) 61.2592 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 174.4502 estimate D2E/DX2 ! ! D26 D(19,2,3,17) 51.7955 estimate D2E/DX2 ! ! D27 D(19,2,3,18) -62.4008 estimate D2E/DX2 ! ! D28 D(1,2,10,9) -65.19 estimate D2E/DX2 ! ! D29 D(1,2,10,11) 112.3327 estimate D2E/DX2 ! ! D30 D(3,2,10,9) 52.6109 estimate D2E/DX2 ! ! D31 D(3,2,10,11) -129.8664 estimate D2E/DX2 ! ! D32 D(19,2,10,9) 174.5631 estimate D2E/DX2 ! ! D33 D(19,2,10,11) -7.9142 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 6.6618 estimate D2E/DX2 ! ! D35 D(2,3,4,15) -113.8005 estimate D2E/DX2 ! ! D36 D(2,3,4,16) 127.4566 estimate D2E/DX2 ! ! D37 D(17,3,4,5) 126.6078 estimate D2E/DX2 ! ! D38 D(17,3,4,15) 6.1455 estimate D2E/DX2 ! ! D39 D(17,3,4,16) -112.5974 estimate D2E/DX2 ! ! D40 D(18,3,4,5) -114.2975 estimate D2E/DX2 ! ! D41 D(18,3,4,15) 125.2402 estimate D2E/DX2 ! ! D42 D(18,3,4,16) 6.4973 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -63.069 estimate D2E/DX2 ! ! D44 D(3,4,5,9) 54.2254 estimate D2E/DX2 ! ! D45 D(3,4,5,14) 175.414 estimate D2E/DX2 ! ! D46 D(15,4,5,6) 58.0667 estimate D2E/DX2 ! ! D47 D(15,4,5,9) 175.3611 estimate D2E/DX2 ! ! D48 D(15,4,5,14) -63.4503 estimate D2E/DX2 ! ! D49 D(16,4,5,6) 175.8969 estimate D2E/DX2 ! ! D50 D(16,4,5,9) -66.8087 estimate D2E/DX2 ! ! D51 D(16,4,5,14) 54.3799 estimate D2E/DX2 ! ! D52 D(4,5,6,1) 56.7781 estimate D2E/DX2 ! ! D53 D(4,5,6,7) -64.542 estimate D2E/DX2 ! ! D54 D(4,5,6,8) 177.9161 estimate D2E/DX2 ! ! D55 D(9,5,6,1) -60.387 estimate D2E/DX2 ! ! D56 D(9,5,6,7) 178.2929 estimate D2E/DX2 ! ! D57 D(9,5,6,8) 60.751 estimate D2E/DX2 ! ! D58 D(14,5,6,1) 178.4086 estimate D2E/DX2 ! ! D59 D(14,5,6,7) 57.0885 estimate D2E/DX2 ! ! D60 D(14,5,6,8) -60.4534 estimate D2E/DX2 ! ! D61 D(4,5,9,10) -63.8393 estimate D2E/DX2 ! ! D62 D(4,5,9,12) 176.279 estimate D2E/DX2 ! ! D63 D(4,5,9,13) 56.62 estimate D2E/DX2 ! ! D64 D(6,5,9,10) 53.6606 estimate D2E/DX2 ! ! D65 D(6,5,9,12) -66.2211 estimate D2E/DX2 ! ! D66 D(6,5,9,13) 174.1199 estimate D2E/DX2 ! ! D67 D(14,5,9,10) 174.8611 estimate D2E/DX2 ! ! D68 D(14,5,9,12) 54.9794 estimate D2E/DX2 ! ! D69 D(14,5,9,13) -64.6796 estimate D2E/DX2 ! ! D70 D(5,9,10,2) 8.8181 estimate D2E/DX2 ! ! D71 D(5,9,10,11) -168.6557 estimate D2E/DX2 ! ! D72 D(12,9,10,2) 131.276 estimate D2E/DX2 ! ! D73 D(12,9,10,11) -46.1978 estimate D2E/DX2 ! ! D74 D(13,9,10,2) -113.0813 estimate D2E/DX2 ! ! D75 D(13,9,10,11) 69.4449 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. 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 1.486357 3 6 0 1.402765 0.000000 1.970750 4 6 0 2.245894 1.172700 1.379555 5 6 0 1.287637 2.080543 0.586682 6 6 0 0.699011 1.269827 -0.586737 7 1 0 1.494213 0.989641 -1.287758 8 1 0 -0.016590 1.885414 -1.145736 9 6 0 0.131574 2.488384 1.521118 10 6 0 -0.649226 1.230670 1.910453 11 8 0 -1.718220 1.241182 2.469256 12 1 0 -0.563228 3.192040 1.046584 13 1 0 0.502032 2.980489 2.431055 14 1 0 1.812672 2.967509 0.215457 15 1 0 3.037724 0.796414 0.720778 16 1 0 2.737699 1.740508 2.178730 17 1 0 1.827740 -0.973359 1.703013 18 1 0 1.373312 0.041377 3.064350 19 1 0 -0.504403 -0.873651 1.843023 20 1 0 0.511253 -0.916979 -0.312562 21 1 0 -1.038002 -0.080058 -0.336602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.486357 0.000000 3 C 2.419009 1.484044 0.000000 4 C 2.884863 2.535877 1.560642 0.000000 5 C 2.516121 2.606929 2.501511 1.539832 0.000000 6 C 1.563758 2.529584 2.940828 2.503714 1.542937 7 H 2.206894 3.302692 3.406703 2.777246 2.178593 8 H 2.206303 3.237742 3.909199 3.464663 2.177236 9 C 2.919446 2.492102 2.830221 2.494276 1.541423 10 C 2.363446 1.454614 2.393502 2.943966 2.495213 11 O 3.254233 2.336429 3.395525 4.111732 3.644693 12 H 3.406124 3.271046 3.861130 3.475596 2.207405 13 H 3.878838 3.166671 3.147462 2.723015 2.197450 14 H 3.484008 3.702307 3.472057 2.182692 1.095527 15 H 3.222043 3.232360 2.206761 1.096618 2.174804 16 H 3.907842 3.317189 2.203332 1.096795 2.180119 17 H 2.681103 2.082066 1.095315 2.210214 3.296092 18 H 3.358264 2.092310 1.094779 2.209033 3.210043 19 H 2.101053 1.070000 2.101635 3.459261 3.676556 20 H 1.095411 2.082868 2.617089 3.199843 3.224368 21 H 1.094147 2.099294 3.359706 3.911339 3.305941 6 7 8 9 10 6 C 0.000000 7 H 1.096485 0.000000 8 H 1.097047 1.762131 0.000000 9 C 2.499984 3.463062 2.738181 0.000000 10 C 2.838175 3.857587 3.188920 1.530710 0.000000 11 O 3.896526 4.949560 4.047066 2.424091 1.206283 12 H 2.820618 3.812187 2.610048 1.096843 2.144909 13 H 3.474512 4.333297 3.776452 1.098814 2.158307 14 H 2.183090 2.504602 2.523881 2.181834 3.456958 15 H 2.720899 2.540468 3.741474 3.456734 3.898397 16 H 3.467794 3.758536 4.319627 2.789921 3.435573 17 H 3.398362 3.592954 4.437286 3.859239 3.322068 18 H 3.910781 4.455858 4.801784 3.148225 2.614681 19 H 3.456362 4.155492 4.096717 3.436767 2.110377 20 H 2.211910 2.356357 2.970893 3.886262 3.301652 21 H 2.214039 2.908791 2.358190 3.378746 2.630288 11 12 13 14 15 11 O 0.000000 12 H 2.676537 0.000000 13 H 2.820669 1.759628 0.000000 14 H 4.530675 2.527071 2.574261 0.000000 15 H 5.086648 4.337283 3.758319 2.543571 0.000000 16 H 4.493211 3.779526 2.568935 2.493119 1.762655 17 H 4.250312 4.847491 4.233257 4.212302 2.358165 18 H 3.369160 4.212866 3.130268 4.107490 2.971982 19 H 2.517546 4.143382 4.026549 4.772035 4.073722 20 H 4.167339 4.459352 4.766317 4.130586 3.222819 21 H 3.175092 3.584025 4.404382 4.209367 4.300906 16 17 18 19 20 16 H 0.000000 17 H 2.901622 0.000000 18 H 2.352216 1.757678 0.000000 19 H 4.178247 2.338468 2.419654 0.000000 20 H 4.269173 2.408082 3.614572 2.383271 0.000000 21 H 4.888484 3.629117 4.170810 2.380186 1.761024 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236385 -1.026275 1.223488 2 7 0 0.520039 -1.026312 -0.055996 3 6 0 -0.440901 -1.041890 -1.186809 4 6 0 -1.478691 0.121397 -1.113596 5 6 0 -1.066018 1.039837 0.051415 6 6 0 -1.148781 0.235732 1.365652 7 1 0 -2.187348 -0.053243 1.566030 8 1 0 -0.823169 0.859236 2.207514 9 6 0 0.400736 1.460458 -0.166980 10 6 0 1.282958 0.211477 -0.097665 11 8 0 2.487392 0.233836 -0.034763 12 1 0 0.750590 2.171792 0.591090 13 1 0 0.540241 1.948400 -1.141579 14 1 0 -1.715332 1.920931 0.098765 15 1 0 -2.491940 -0.263636 -0.947321 16 1 0 -1.500727 0.683693 -2.055029 17 1 0 -0.933674 -2.019898 -1.167079 18 1 0 0.140602 -1.000216 -2.113448 19 1 0 1.144057 -1.894321 -0.101389 20 1 0 -0.826773 -1.948863 1.237579 21 1 0 0.486555 -1.094801 2.041914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4402096 1.6720744 1.6181519 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 498.9413920218 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.19D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.693629118 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34657 -14.65176 -10.50429 -10.42674 -10.42627 Alpha occ. eigenvalues -- -10.37473 -10.37157 -10.36745 -10.36723 -1.26734 Alpha occ. eigenvalues -- -1.20095 -1.00629 -0.96162 -0.93420 -0.84530 Alpha occ. eigenvalues -- -0.83111 -0.82218 -0.75405 -0.70705 -0.69493 Alpha occ. eigenvalues -- -0.66529 -0.63598 -0.62483 -0.61595 -0.60823 Alpha occ. eigenvalues -- -0.60178 -0.58129 -0.57624 -0.56998 -0.52319 Alpha occ. eigenvalues -- -0.51529 -0.49896 -0.49540 -0.45755 Alpha virt. eigenvalues -- -0.21620 -0.14461 -0.08773 -0.07647 -0.06031 Alpha virt. eigenvalues -- -0.04660 -0.03424 -0.03302 -0.02375 -0.01908 Alpha virt. eigenvalues -- -0.00678 0.00427 0.00890 0.01906 0.02703 Alpha virt. eigenvalues -- 0.04004 0.05709 0.06809 0.08096 0.09397 Alpha virt. eigenvalues -- 0.14099 0.14728 0.16429 0.31079 0.32340 Alpha virt. eigenvalues -- 0.33318 0.34354 0.36410 0.40915 0.41248 Alpha virt. eigenvalues -- 0.42973 0.43655 0.45822 0.47558 0.48091 Alpha virt. eigenvalues -- 0.49210 0.51014 0.52680 0.55594 0.57787 Alpha virt. eigenvalues -- 0.57842 0.61027 0.62027 0.64284 0.65347 Alpha virt. eigenvalues -- 0.66209 0.67465 0.69012 0.70427 0.70904 Alpha virt. eigenvalues -- 0.71041 0.74062 0.74651 0.75615 0.78160 Alpha virt. eigenvalues -- 0.79050 0.80048 0.82363 0.82732 0.87548 Alpha virt. eigenvalues -- 0.92061 1.00519 1.05402 1.08994 1.11019 Alpha virt. eigenvalues -- 1.21601 1.23796 1.30511 1.33744 1.35345 Alpha virt. eigenvalues -- 1.41883 1.46542 1.48021 1.50243 1.53414 Alpha virt. eigenvalues -- 1.53960 1.55289 1.55407 1.60852 1.63421 Alpha virt. eigenvalues -- 1.65805 1.72965 1.73229 1.74070 1.75916 Alpha virt. eigenvalues -- 1.76573 1.83350 1.85620 1.86706 1.87775 Alpha virt. eigenvalues -- 1.88478 1.92653 1.94406 1.99183 2.02076 Alpha virt. eigenvalues -- 2.06079 2.08008 2.15762 2.16949 2.19590 Alpha virt. eigenvalues -- 2.20991 2.22041 2.24994 2.27777 2.32464 Alpha virt. eigenvalues -- 2.33650 2.41001 2.48667 2.49625 2.50520 Alpha virt. eigenvalues -- 2.53230 2.56065 2.60074 2.63143 2.81510 Alpha virt. eigenvalues -- 2.85968 3.84326 3.93086 4.04815 4.10057 Alpha virt. eigenvalues -- 4.15611 4.29292 4.38612 4.47289 4.59182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145513 0.201793 -0.044716 -0.011392 -0.046358 0.335009 2 N 0.201793 7.125629 0.196611 -0.029417 -0.005234 -0.032298 3 C -0.044716 0.196611 5.149043 0.332767 -0.050752 -0.014210 4 C -0.011392 -0.029417 0.332767 5.065671 0.364953 -0.054593 5 C -0.046358 -0.005234 -0.050752 0.364953 5.048391 0.366518 6 C 0.335009 -0.032298 -0.014210 -0.054593 0.366518 5.069957 7 H -0.031652 0.002223 -0.000093 -0.003746 -0.028623 0.381804 8 H -0.034309 0.001522 0.000109 0.005016 -0.032860 0.382730 9 C -0.007974 -0.117092 -0.000896 -0.053796 0.299654 -0.055749 10 C -0.033428 0.102965 -0.032389 -0.014570 -0.032031 -0.011144 11 O -0.001350 -0.070290 -0.000563 0.000086 0.003212 0.000018 12 H -0.000456 0.003278 0.000201 0.004380 -0.028722 -0.001964 13 H 0.000260 0.002500 -0.000397 -0.003086 -0.030696 0.004595 14 H 0.005040 -0.000435 0.005273 -0.031754 0.382640 -0.032271 15 H 0.000100 0.001534 -0.033386 0.382604 -0.032388 -0.003879 16 H -0.000019 0.002144 -0.032976 0.382678 -0.029203 0.004876 17 H -0.004178 -0.031277 0.379702 -0.024793 0.002584 0.000131 18 H 0.004497 -0.037290 0.380873 -0.026697 0.000885 -0.000006 19 H -0.021320 0.279992 -0.020965 0.002134 0.000098 0.002337 20 H 0.379210 -0.033787 -0.003473 0.000240 0.001346 -0.024609 21 H 0.380118 -0.035218 0.004341 -0.000065 0.002017 -0.026179 7 8 9 10 11 12 1 C -0.031652 -0.034309 -0.007974 -0.033428 -0.001350 -0.000456 2 N 0.002223 0.001522 -0.117092 0.102965 -0.070290 0.003278 3 C -0.000093 0.000109 -0.000896 -0.032389 -0.000563 0.000201 4 C -0.003746 0.005016 -0.053796 -0.014570 0.000086 0.004380 5 C -0.028623 -0.032860 0.299654 -0.032031 0.003212 -0.028722 6 C 0.381804 0.382730 -0.055749 -0.011144 0.000018 -0.001964 7 H 0.498704 -0.025876 0.004673 0.000201 0.000001 -0.000041 8 H -0.025876 0.506174 -0.002789 -0.000141 -0.000033 0.003225 9 C 0.004673 -0.002789 5.283042 0.362351 -0.067076 0.369858 10 C 0.000201 -0.000141 0.362351 4.552850 0.594163 -0.026475 11 O 0.000001 -0.000033 -0.067076 0.594163 7.884982 -0.002129 12 H -0.000041 0.003225 0.369858 -0.026475 -0.002129 0.459469 13 H -0.000131 0.000004 0.365331 -0.025936 -0.001351 -0.016341 14 H -0.002744 -0.002505 -0.027343 0.002988 -0.000058 -0.002595 15 H 0.003874 0.000028 0.004802 0.000270 0.000002 -0.000126 16 H -0.000004 -0.000144 -0.003359 0.000098 -0.000004 -0.000026 17 H -0.000092 0.000013 -0.000335 0.003044 -0.000078 0.000002 18 H -0.000003 0.000010 0.000875 0.000421 0.000509 -0.000005 19 H -0.000078 -0.000091 0.004671 -0.006531 0.007433 -0.000088 20 H -0.006748 0.002954 -0.000313 0.003383 -0.000056 0.000026 21 H 0.002404 -0.006716 0.000858 0.000304 0.001146 -0.000048 13 14 15 16 17 18 1 C 0.000260 0.005040 0.000100 -0.000019 -0.004178 0.004497 2 N 0.002500 -0.000435 0.001534 0.002144 -0.031277 -0.037290 3 C -0.000397 0.005273 -0.033386 -0.032976 0.379702 0.380873 4 C -0.003086 -0.031754 0.382604 0.382678 -0.024793 -0.026697 5 C -0.030696 0.382640 -0.032388 -0.029203 0.002584 0.000885 6 C 0.004595 -0.032271 -0.003879 0.004876 0.000131 -0.000006 7 H -0.000131 -0.002744 0.003874 -0.000004 -0.000092 -0.000003 8 H 0.000004 -0.002505 0.000028 -0.000144 0.000013 0.000010 9 C 0.365331 -0.027343 0.004802 -0.003359 -0.000335 0.000875 10 C -0.025936 0.002988 0.000270 0.000098 0.003044 0.000421 11 O -0.001351 -0.000058 0.000002 -0.000004 -0.000078 0.000509 12 H -0.016341 -0.002595 -0.000126 -0.000026 0.000002 -0.000005 13 H 0.470098 -0.002205 -0.000002 0.003486 0.000038 -0.000008 14 H -0.002205 0.509980 -0.002345 -0.003048 -0.000112 -0.000084 15 H -0.000002 -0.002345 0.508708 -0.026175 -0.006792 0.002921 16 H 0.003486 -0.003048 -0.026175 0.500143 0.002475 -0.006730 17 H 0.000038 -0.000112 -0.006792 0.002475 0.475398 -0.024793 18 H -0.000008 -0.000084 0.002921 -0.006730 -0.024793 0.473840 19 H -0.000130 0.000028 -0.000107 -0.000072 -0.003467 -0.001393 20 H 0.000004 -0.000129 -0.000124 0.000007 0.005414 0.000050 21 H 0.000005 -0.000070 -0.000010 0.000006 -0.000020 -0.000197 19 20 21 1 C -0.021320 0.379210 0.380118 2 N 0.279992 -0.033787 -0.035218 3 C -0.020965 -0.003473 0.004341 4 C 0.002134 0.000240 -0.000065 5 C 0.000098 0.001346 0.002017 6 C 0.002337 -0.024609 -0.026179 7 H -0.000078 -0.006748 0.002404 8 H -0.000091 0.002954 -0.006716 9 C 0.004671 -0.000313 0.000858 10 C -0.006531 0.003383 0.000304 11 O 0.007433 -0.000056 0.001146 12 H -0.000088 0.000026 -0.000048 13 H -0.000130 0.000004 0.000005 14 H 0.000028 -0.000129 -0.000070 15 H -0.000107 -0.000124 -0.000010 16 H -0.000072 0.000007 0.000006 17 H -0.003467 0.005414 -0.000020 18 H -0.001393 0.000050 -0.000197 19 H 0.338429 -0.003177 -0.001639 20 H -0.003177 0.478274 -0.024581 21 H -0.001639 -0.024581 0.465459 Mulliken charges: 1 1 C -0.214389 2 N -0.527854 3 C -0.214103 4 C -0.286619 5 C -0.155432 6 C -0.291073 7 H 0.205947 8 H 0.203679 9 C -0.359392 10 C 0.559604 11 O -0.348564 12 H 0.238577 13 H 0.233962 14 H 0.201750 15 H 0.200489 16 H 0.205845 17 H 0.227136 18 H 0.232326 19 H 0.423936 20 H 0.226090 21 H 0.238086 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249787 2 N -0.103918 3 C 0.245358 4 C 0.119715 5 C 0.046318 6 C 0.118553 9 C 0.113147 10 C 0.559604 11 O -0.348564 Electronic spatial extent (au): = 965.0157 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1489 Y= -2.5716 Z= -0.1681 Tot= 3.3555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8228 YY= -39.1516 ZZ= -43.7741 XY= -2.2857 XZ= -0.0100 YZ= -0.0150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9066 YY= 5.7646 ZZ= 1.1420 XY= -2.2857 XZ= -0.0100 YZ= -0.0150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9406 YYY= -9.9529 ZZZ= -0.4594 XYY= 5.8142 XXY= -5.2532 XXZ= 0.1485 XZZ= 1.2114 YZZ= -2.4006 YYZ= -0.5968 XYZ= 0.1187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.3014 YYYY= -294.7160 ZZZZ= -299.1583 XXXY= -8.5724 XXXZ= -1.0884 YYYX= -5.3596 YYYZ= 1.5052 ZZZX= 0.9483 ZZZY= -1.4553 XXYY= -131.3730 XXZZ= -133.8601 YYZZ= -100.5550 XXYZ= 0.1466 YYXZ= 0.0840 ZZXY= -0.3852 N-N= 4.989413920218D+02 E-N=-1.921935427581D+03 KE= 3.998870924681D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002877585 -0.006209462 -0.038498268 2 7 -0.003664296 -0.034824351 0.002679781 3 6 0.034405996 -0.007660429 0.017663245 4 6 -0.005430862 0.000777135 -0.003182562 5 6 0.001804987 0.003153375 -0.000896565 6 6 -0.000040269 0.002313848 0.005815699 7 1 -0.002377604 -0.002393316 0.001923038 8 1 -0.000426276 -0.002937669 0.001499833 9 6 0.004872686 -0.009525840 -0.004787856 10 6 -0.039963369 0.053484676 0.024635502 11 8 0.017504524 -0.015235221 -0.008067802 12 1 -0.001460054 -0.002471169 0.001213951 13 1 -0.001809839 -0.001875751 0.000709305 14 1 -0.000778917 -0.001525375 0.000522166 15 1 -0.002137087 -0.001539870 0.001835341 16 1 -0.002322184 -0.003263021 0.000439545 17 1 -0.001640149 0.000869616 -0.000134405 18 1 -0.001864093 -0.000070690 -0.000875953 19 1 0.008450784 0.028203386 -0.006497948 20 1 -0.000484380 0.000692271 0.001762495 21 1 0.000237990 0.000037856 0.002241459 ------------------------------------------------------------------- Cartesian Forces: Max 0.053484676 RMS 0.013341867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029877362 RMS 0.005832373 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00325 0.00605 0.00650 0.00820 0.01955 Eigenvalues --- 0.02129 0.03203 0.03415 0.03547 0.04135 Eigenvalues --- 0.04222 0.04642 0.04816 0.04898 0.04970 Eigenvalues --- 0.05286 0.05325 0.05466 0.07224 0.07450 Eigenvalues --- 0.07530 0.07544 0.07934 0.08281 0.08306 Eigenvalues --- 0.08421 0.08492 0.08889 0.09260 0.09831 Eigenvalues --- 0.11785 0.12815 0.17722 0.18610 0.23756 Eigenvalues --- 0.24688 0.24960 0.26755 0.27154 0.27268 Eigenvalues --- 0.28108 0.32191 0.32433 0.33814 0.34011 Eigenvalues --- 0.34034 0.34039 0.34059 0.34074 0.34182 Eigenvalues --- 0.34195 0.34206 0.34266 0.34338 0.35467 Eigenvalues --- 0.37230 1.01728 RFO step: Lambda=-1.65400641D-02 EMin= 3.25217894D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02522378 RMS(Int)= 0.00070834 Iteration 2 RMS(Cart)= 0.00069936 RMS(Int)= 0.00025185 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00025185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80881 0.02316 0.00000 0.06584 0.06591 2.87472 R2 2.95507 -0.00673 0.00000 -0.02365 -0.02381 2.93126 R3 2.07003 -0.00130 0.00000 -0.00364 -0.00364 2.06639 R4 2.06764 -0.00092 0.00000 -0.00256 -0.00256 2.06508 R5 2.80444 0.02278 0.00000 0.06306 0.06327 2.86771 R6 2.74882 0.02988 0.00000 0.07808 0.07814 2.82696 R7 2.02201 -0.02918 0.00000 -0.07504 -0.07504 1.94697 R8 2.94919 -0.00678 0.00000 -0.02253 -0.02240 2.92678 R9 2.06984 -0.00138 0.00000 -0.00384 -0.00384 2.06600 R10 2.06883 -0.00083 0.00000 -0.00231 -0.00231 2.06653 R11 2.90986 0.00327 0.00000 0.01242 0.01230 2.92217 R12 2.07231 -0.00212 0.00000 -0.00593 -0.00593 2.06638 R13 2.07264 -0.00241 0.00000 -0.00675 -0.00675 2.06589 R14 2.91573 0.00237 0.00000 0.00763 0.00746 2.92318 R15 2.91287 0.00397 0.00000 0.00938 0.00934 2.92221 R16 2.07025 -0.00179 0.00000 -0.00498 -0.00498 2.06526 R17 2.07206 -0.00235 0.00000 -0.00657 -0.00657 2.06549 R18 2.07312 -0.00213 0.00000 -0.00598 -0.00598 2.06714 R19 2.89262 -0.00995 0.00000 -0.03348 -0.03345 2.85918 R20 2.07273 -0.00118 0.00000 -0.00332 -0.00332 2.06942 R21 2.07646 -0.00087 0.00000 -0.00244 -0.00244 2.07402 R22 2.27954 -0.01938 0.00000 -0.01875 -0.01875 2.26080 A1 1.95542 -0.00902 0.00000 -0.05050 -0.05020 1.90522 A2 1.86016 0.00148 0.00000 0.00309 0.00323 1.86339 A3 1.88351 0.00227 0.00000 -0.00190 -0.00189 1.88162 A4 1.94343 0.00366 0.00000 0.02290 0.02252 1.96595 A5 1.94771 0.00290 0.00000 0.01685 0.01605 1.96377 A6 1.86893 -0.00106 0.00000 0.01086 0.01051 1.87944 A7 1.90329 0.00329 0.00000 0.03546 0.03469 1.93798 A8 1.86665 0.00105 0.00000 0.02217 0.02127 1.88791 A9 1.91063 -0.00058 0.00000 -0.00363 -0.00367 1.90696 A10 1.90362 0.00164 0.00000 0.01933 0.01808 1.92170 A11 1.91430 -0.00104 0.00000 -0.00496 -0.00501 1.90928 A12 1.96407 -0.00408 0.00000 -0.06483 -0.06459 1.89947 A13 1.96818 -0.00980 0.00000 -0.05703 -0.05667 1.91151 A14 1.86185 0.00220 0.00000 0.00656 0.00667 1.86852 A15 1.87614 0.00228 0.00000 0.00051 0.00050 1.87664 A16 1.94502 0.00382 0.00000 0.02267 0.02224 1.96726 A17 1.94394 0.00305 0.00000 0.01889 0.01808 1.96202 A18 1.86314 -0.00122 0.00000 0.01061 0.01022 1.87336 A19 1.87745 0.00704 0.00000 0.02447 0.02459 1.90204 A20 1.93887 -0.00307 0.00000 -0.01892 -0.01922 1.91965 A21 1.93396 -0.00416 0.00000 -0.02717 -0.02735 1.90662 A22 1.92019 -0.00079 0.00000 0.00790 0.00809 1.92828 A23 1.92731 -0.00110 0.00000 0.00584 0.00600 1.93332 A24 1.86668 0.00191 0.00000 0.00755 0.00712 1.87380 A25 1.89570 0.00041 0.00000 0.00567 0.00568 1.90138 A26 1.88660 0.00114 0.00000 0.00969 0.00951 1.89611 A27 1.93218 -0.00056 0.00000 -0.00524 -0.00514 1.92704 A28 1.89013 0.00070 0.00000 0.00485 0.00479 1.89493 A29 1.92894 -0.00057 0.00000 -0.00717 -0.00724 1.92170 A30 1.92905 -0.00104 0.00000 -0.00701 -0.00696 1.92210 A31 1.88794 0.00652 0.00000 0.01970 0.01987 1.90781 A32 1.93539 -0.00449 0.00000 -0.02580 -0.02600 1.90938 A33 1.93399 -0.00248 0.00000 -0.01836 -0.01858 1.91542 A34 1.92177 0.00002 0.00000 0.00969 0.00990 1.93167 A35 1.91934 -0.00156 0.00000 0.00636 0.00639 1.92573 A36 1.86573 0.00183 0.00000 0.00823 0.00782 1.87356 A37 1.89585 0.00619 0.00000 0.01007 0.01016 1.90601 A38 1.96336 0.00015 0.00000 0.01486 0.01482 1.97818 A39 1.94728 -0.00046 0.00000 0.00820 0.00823 1.95551 A40 1.89024 -0.00411 0.00000 -0.01942 -0.01942 1.87081 A41 1.90638 -0.00320 0.00000 -0.02084 -0.02105 1.88534 A42 1.85931 0.00102 0.00000 0.00497 0.00460 1.86390 A43 1.97505 -0.00885 0.00000 -0.03886 -0.03881 1.93624 A44 2.13881 -0.01267 0.00000 -0.04468 -0.04473 2.09408 A45 2.16845 0.02151 0.00000 0.08383 0.08381 2.25225 D1 -1.06759 -0.00198 0.00000 -0.02993 -0.03021 -1.09779 D2 0.98864 0.00227 0.00000 0.02382 0.02403 1.01268 D3 3.12120 -0.00236 0.00000 -0.04323 -0.04327 3.07793 D4 1.06218 -0.00192 0.00000 -0.03008 -0.03023 1.03195 D5 3.11841 0.00233 0.00000 0.02367 0.02401 -3.14076 D6 -1.03221 -0.00230 0.00000 -0.04338 -0.04330 -1.07551 D7 3.06462 -0.00134 0.00000 -0.01693 -0.01739 3.04722 D8 -1.16234 0.00291 0.00000 0.03682 0.03685 -1.12549 D9 0.97022 -0.00172 0.00000 -0.03023 -0.03046 0.93976 D10 0.08516 -0.00086 0.00000 -0.00332 -0.00347 0.08170 D11 2.19415 0.00061 0.00000 0.00550 0.00525 2.19940 D12 -2.01998 -0.00158 0.00000 -0.01254 -0.01247 -2.03246 D13 -1.99628 0.00085 0.00000 0.01119 0.01133 -1.98495 D14 0.11271 0.00231 0.00000 0.02001 0.02004 0.13275 D15 2.18176 0.00013 0.00000 0.00197 0.00232 2.18408 D16 2.19951 -0.00224 0.00000 -0.02948 -0.02971 2.16979 D17 -1.97469 -0.00078 0.00000 -0.02066 -0.02100 -1.99569 D18 0.09436 -0.00297 0.00000 -0.03869 -0.03872 0.05564 D19 0.95260 0.00195 0.00000 0.02660 0.02686 0.97945 D20 -1.18813 0.00178 0.00000 0.02932 0.02950 -1.15863 D21 3.10195 0.00105 0.00000 0.01374 0.01424 3.11620 D22 -1.08018 -0.00205 0.00000 -0.03050 -0.03081 -1.11099 D23 3.06228 -0.00223 0.00000 -0.02777 -0.02816 3.03411 D24 1.06918 -0.00295 0.00000 -0.04335 -0.04342 1.02575 D25 3.04473 0.00263 0.00000 0.04083 0.04081 3.08554 D26 0.90400 0.00245 0.00000 0.04355 0.04346 0.94746 D27 -1.08910 0.00173 0.00000 0.02798 0.02820 -1.06090 D28 -1.13778 -0.00196 0.00000 -0.01934 -0.01951 -1.15729 D29 1.96058 -0.00163 0.00000 -0.01010 -0.01041 1.95016 D30 0.91823 0.00337 0.00000 0.04498 0.04503 0.96326 D31 -2.26660 0.00370 0.00000 0.05422 0.05413 -2.21247 D32 3.04670 0.00049 0.00000 0.00911 0.00917 3.05587 D33 -0.13813 0.00082 0.00000 0.01835 0.01827 -0.11986 D34 0.11627 0.00043 0.00000 0.00307 0.00321 0.11948 D35 -1.98619 -0.00123 0.00000 -0.01087 -0.01062 -1.99681 D36 2.22454 0.00105 0.00000 0.00950 0.00938 2.23391 D37 2.20972 -0.00083 0.00000 -0.01201 -0.01214 2.19759 D38 0.10726 -0.00250 0.00000 -0.02595 -0.02597 0.08129 D39 -1.96520 -0.00021 0.00000 -0.00558 -0.00597 -1.97117 D40 -1.99487 0.00221 0.00000 0.02912 0.02938 -1.96549 D41 2.18585 0.00054 0.00000 0.01518 0.01555 2.20140 D42 0.11340 0.00282 0.00000 0.03555 0.03554 0.14894 D43 -1.10076 -0.00143 0.00000 -0.00919 -0.00922 -1.10998 D44 0.94641 0.00025 0.00000 0.00494 0.00495 0.95136 D45 3.06155 -0.00064 0.00000 -0.00070 -0.00070 3.06085 D46 1.01346 -0.00129 0.00000 -0.01246 -0.01241 1.00104 D47 3.06063 0.00039 0.00000 0.00167 0.00176 3.06239 D48 -1.10742 -0.00050 0.00000 -0.00397 -0.00390 -1.11132 D49 3.06998 -0.00009 0.00000 0.00522 0.00518 3.07517 D50 -1.16603 0.00159 0.00000 0.01935 0.01935 -1.14668 D51 0.94911 0.00069 0.00000 0.01371 0.01370 0.96281 D52 0.99096 -0.00013 0.00000 -0.00004 -0.00006 0.99091 D53 -1.12647 0.00127 0.00000 0.01333 0.01323 -1.11324 D54 3.10522 -0.00004 0.00000 -0.00639 -0.00643 3.09879 D55 -1.05395 -0.00209 0.00000 -0.01729 -0.01723 -1.07118 D56 3.11180 -0.00070 0.00000 -0.00392 -0.00394 3.10786 D57 1.06030 -0.00200 0.00000 -0.02364 -0.02360 1.03671 D58 3.11382 -0.00091 0.00000 -0.00735 -0.00729 3.10653 D59 0.99638 0.00048 0.00000 0.00601 0.00600 1.00238 D60 -1.05511 -0.00083 0.00000 -0.01370 -0.01366 -1.06877 D61 -1.11421 -0.00114 0.00000 0.00041 0.00058 -1.11362 D62 3.07665 -0.00024 0.00000 0.00864 0.00868 3.08533 D63 0.98821 -0.00133 0.00000 -0.01377 -0.01377 0.97443 D64 0.93655 0.00035 0.00000 0.01500 0.01525 0.95181 D65 -1.15578 0.00125 0.00000 0.02323 0.02334 -1.13243 D66 3.03897 0.00016 0.00000 0.00082 0.00089 3.03986 D67 3.05190 -0.00053 0.00000 0.00497 0.00514 3.05704 D68 0.95957 0.00036 0.00000 0.01319 0.01323 0.97280 D69 -1.12887 -0.00073 0.00000 -0.00921 -0.00922 -1.13809 D70 0.15390 -0.00066 0.00000 -0.01493 -0.01472 0.13919 D71 -2.94360 0.00001 0.00000 -0.02057 -0.02073 -2.96433 D72 2.29120 0.00077 0.00000 -0.00259 -0.00250 2.28870 D73 -0.80630 0.00144 0.00000 -0.00823 -0.00851 -0.81482 D74 -1.97364 -0.00198 0.00000 -0.01842 -0.01805 -1.99169 D75 1.21204 -0.00131 0.00000 -0.02407 -0.02406 1.18798 Item Value Threshold Converged? Maximum Force 0.029877 0.000450 NO RMS Force 0.005832 0.000300 NO Maximum Displacement 0.156200 0.001800 NO RMS Displacement 0.025349 0.001200 NO Predicted change in Energy=-9.035124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004543 -0.005964 -0.048863 2 7 0 0.019531 0.022413 1.471916 3 6 0 1.443661 -0.011824 1.994950 4 6 0 2.246928 1.164248 1.386378 5 6 0 1.282364 2.073008 0.589541 6 6 0 0.694998 1.267094 -0.592976 7 1 0 1.483655 0.977295 -1.292055 8 1 0 -0.024926 1.875927 -1.147604 9 6 0 0.122685 2.498686 1.519697 10 6 0 -0.665159 1.272560 1.926051 11 8 0 -1.715396 1.206041 2.495137 12 1 0 -0.580062 3.192982 1.047131 13 1 0 0.485399 2.987324 2.433057 14 1 0 1.809563 2.955232 0.217854 15 1 0 3.036568 0.779994 0.734825 16 1 0 2.731358 1.724064 2.190784 17 1 0 1.858922 -0.988081 1.730853 18 1 0 1.394877 0.037090 3.086325 19 1 0 -0.498021 -0.790994 1.835250 20 1 0 0.499502 -0.926742 -0.355155 21 1 0 -1.048048 -0.077701 -0.365328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.521234 0.000000 3 C 2.504896 1.517525 0.000000 4 C 2.915208 2.504477 1.548788 0.000000 5 C 2.527017 2.564815 2.519468 1.546344 0.000000 6 C 1.551158 2.503850 2.982195 2.517321 1.546882 7 H 2.174179 3.270320 3.432835 2.791333 2.186666 8 H 2.179257 3.209264 3.949177 3.476906 2.183007 9 C 2.958012 2.478881 2.876370 2.512152 1.546367 10 C 2.443629 1.495964 2.470124 2.963652 2.493957 11 O 3.296652 2.336222 3.422430 4.114743 3.656432 12 H 3.430114 3.254606 3.906993 3.496101 2.220892 13 H 3.919150 3.151431 3.178851 2.742650 2.206735 14 H 3.482930 3.657638 3.477841 2.182742 1.092890 15 H 3.237322 3.196833 2.179964 1.093482 2.184085 16 H 3.936263 3.281218 2.170212 1.093222 2.187538 17 H 2.757616 2.114593 1.093282 2.213985 3.317421 18 H 3.433604 2.120874 1.093559 2.210497 3.223593 19 H 2.099923 1.030292 2.098270 3.399883 3.595006 20 H 1.093485 2.114108 2.692862 3.233988 3.240961 21 H 1.092794 2.127255 3.432764 3.932910 3.311819 6 7 8 9 10 6 C 0.000000 7 H 1.093011 0.000000 8 H 1.093884 1.761881 0.000000 9 C 2.511523 3.474596 2.743011 0.000000 10 C 2.862788 3.880823 3.197077 1.513012 0.000000 11 O 3.917930 4.962769 4.071363 2.449685 1.196362 12 H 2.832804 3.826224 2.619097 1.095088 2.113707 13 H 3.487119 4.348929 3.783750 1.097522 2.126323 14 H 2.179338 2.509637 2.528780 2.179172 3.445805 15 H 2.735557 2.560998 3.757307 3.472844 3.919748 16 H 3.479210 3.774201 4.331858 2.802779 3.436607 17 H 3.441033 3.625120 4.476264 3.900852 3.394052 18 H 3.942080 4.479071 4.829422 3.183120 2.667653 19 H 3.399309 4.102916 4.029107 3.362565 2.072302 20 H 2.215332 2.339166 2.959385 3.923088 3.375984 21 H 2.213257 2.895058 2.339957 3.400250 2.687048 11 12 13 14 15 11 O 0.000000 12 H 2.708069 0.000000 13 H 2.832017 1.760196 0.000000 14 H 4.546540 2.540578 2.581001 0.000000 15 H 5.085408 4.358906 3.776872 2.550385 0.000000 16 H 4.487159 3.798837 2.588214 2.501586 1.761884 17 H 4.263104 4.888497 4.264211 4.223899 2.346275 18 H 3.374870 4.244802 3.155596 4.112863 2.962534 19 H 2.430145 4.062010 3.949705 4.687764 4.021474 20 H 4.192696 4.483747 4.805646 4.136947 3.246184 21 H 3.205559 3.593246 4.424567 4.207699 4.316256 16 17 18 19 20 16 H 0.000000 17 H 2.885899 0.000000 18 H 2.331106 1.761709 0.000000 19 H 4.108626 2.367471 2.415362 0.000000 20 H 4.299972 2.490625 3.684352 2.410675 0.000000 21 H 4.905504 3.697734 4.230244 2.377785 1.765187 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287414 -1.000967 1.287466 2 7 0 0.477442 -1.014079 -0.027440 3 6 0 -0.472422 -1.068497 -1.209675 4 6 0 -1.462193 0.120323 -1.133492 5 6 0 -1.038087 1.054458 0.023532 6 6 0 -1.154064 0.283482 1.359567 7 1 0 -2.193391 0.009511 1.558089 8 1 0 -0.817541 0.910190 2.190573 9 6 0 0.439691 1.459523 -0.184656 10 6 0 1.311325 0.226106 -0.094435 11 8 0 2.503813 0.148526 -0.037537 12 1 0 0.804767 2.169356 0.565061 13 1 0 0.605762 1.921607 -1.166212 14 1 0 -1.672220 1.944254 0.046986 15 1 0 -2.478813 -0.249365 -0.973754 16 1 0 -1.455860 0.656013 -2.086451 17 1 0 -0.974598 -2.038937 -1.173193 18 1 0 0.133340 -1.049091 -2.119921 19 1 0 1.099721 -1.834896 -0.050479 20 1 0 -0.886824 -1.915174 1.312806 21 1 0 0.442046 -1.059698 2.099031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4034162 1.6454811 1.6127265 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 496.7769064814 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.14D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.010097 0.003423 0.011610 Ang= 1.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.703752375 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319840 -0.000637487 -0.009782673 2 7 0.003975560 -0.017835434 -0.003000992 3 6 0.009067749 -0.001272683 0.002947910 4 6 -0.002533080 0.000837754 -0.000817096 5 6 -0.000192559 -0.001342668 0.000259751 6 6 -0.000207256 0.000599890 0.002492009 7 1 0.000425830 0.000652033 0.000085610 8 1 0.000224789 0.000238921 -0.000115060 9 6 0.001838008 -0.005290429 -0.001920779 10 6 -0.015889744 0.022474740 0.009733265 11 8 0.008100827 -0.005566019 -0.003296245 12 1 0.000203609 0.000946102 -0.000429565 13 1 -0.000222179 0.000735774 0.000267585 14 1 -0.000030038 -0.000292267 0.000338297 15 1 -0.000085791 0.000684263 -0.000394905 16 1 0.000339773 0.000441955 -0.000233639 17 1 -0.001895398 0.000024285 -0.001104921 18 1 -0.002897208 0.000166687 -0.000629706 19 1 -0.001435497 0.004420967 0.000444659 20 1 0.000333767 0.000082133 0.002192426 21 1 -0.000441003 -0.000068518 0.002964070 ------------------------------------------------------------------- Cartesian Forces: Max 0.022474740 RMS 0.005035625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013997392 RMS 0.001827025 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-9.04D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9801D-01 Trust test= 1.12D+00 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00609 0.00626 0.00810 0.02008 Eigenvalues --- 0.02198 0.03138 0.03403 0.03547 0.04229 Eigenvalues --- 0.04323 0.04502 0.04791 0.04822 0.04989 Eigenvalues --- 0.05326 0.05365 0.05526 0.07054 0.07449 Eigenvalues --- 0.07677 0.07702 0.07835 0.07904 0.07928 Eigenvalues --- 0.08514 0.08558 0.09079 0.09519 0.09857 Eigenvalues --- 0.11811 0.12890 0.17791 0.18642 0.21305 Eigenvalues --- 0.23876 0.24779 0.26463 0.27088 0.27269 Eigenvalues --- 0.28348 0.30885 0.32327 0.33807 0.33900 Eigenvalues --- 0.34018 0.34037 0.34053 0.34068 0.34175 Eigenvalues --- 0.34195 0.34205 0.34268 0.34337 0.34409 Eigenvalues --- 0.38663 1.00439 RFO step: Lambda=-1.92552367D-03 EMin= 3.23042760D-03 Quartic linear search produced a step of 0.30996. Iteration 1 RMS(Cart)= 0.01630050 RMS(Int)= 0.00046390 Iteration 2 RMS(Cart)= 0.00036750 RMS(Int)= 0.00027144 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00027144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87472 0.00269 0.02043 -0.00154 0.01893 2.89364 R2 2.93126 0.00020 -0.00738 0.00610 -0.00148 2.92978 R3 2.06639 -0.00052 -0.00113 -0.00121 -0.00234 2.06404 R4 2.06508 -0.00044 -0.00079 -0.00111 -0.00190 2.06318 R5 2.86771 0.00255 0.01961 -0.00223 0.01741 2.88512 R6 2.82696 0.01400 0.02422 0.03817 0.06236 2.88932 R7 1.94697 -0.00261 -0.02326 0.00691 -0.01635 1.93062 R8 2.92678 0.00025 -0.00694 0.00780 0.00104 2.92783 R9 2.06600 -0.00048 -0.00119 -0.00098 -0.00218 2.06383 R10 2.06653 -0.00049 -0.00071 -0.00137 -0.00209 2.06444 R11 2.92217 -0.00112 0.00381 -0.00900 -0.00510 2.91707 R12 2.06638 -0.00007 -0.00184 0.00100 -0.00083 2.06555 R13 2.06589 0.00021 -0.00209 0.00224 0.00015 2.06604 R14 2.92318 -0.00088 0.00231 -0.00798 -0.00585 2.91734 R15 2.92221 0.00071 0.00290 -0.00837 -0.00544 2.91677 R16 2.06526 -0.00037 -0.00154 -0.00032 -0.00187 2.06340 R17 2.06549 0.00008 -0.00203 0.00171 -0.00033 2.06516 R18 2.06714 0.00004 -0.00185 0.00145 -0.00040 2.06674 R19 2.85918 -0.00203 -0.01037 -0.00301 -0.01334 2.84584 R20 2.06942 0.00066 -0.00103 0.00322 0.00219 2.07161 R21 2.07402 0.00047 -0.00076 0.00234 0.00159 2.07560 R22 2.26080 -0.00837 -0.00581 -0.00683 -0.01264 2.24815 A1 1.90522 -0.00109 -0.01556 0.00221 -0.01312 1.89210 A2 1.86339 -0.00099 0.00100 -0.01805 -0.01692 1.84647 A3 1.88162 -0.00110 -0.00059 -0.02875 -0.02920 1.85242 A4 1.96595 0.00148 0.00698 0.01217 0.01874 1.98469 A5 1.96377 0.00115 0.00498 0.01436 0.01845 1.98222 A6 1.87944 0.00035 0.00326 0.01452 0.01691 1.89635 A7 1.93798 -0.00036 0.01075 -0.01097 -0.00057 1.93741 A8 1.88791 0.00010 0.00659 0.00309 0.00947 1.89739 A9 1.90696 0.00065 -0.00114 0.01440 0.01310 1.92006 A10 1.92170 -0.00016 0.00560 -0.00595 -0.00077 1.92093 A11 1.90928 0.00072 -0.00155 0.01674 0.01510 1.92438 A12 1.89947 -0.00098 -0.02002 -0.01761 -0.03747 1.86200 A13 1.91151 -0.00125 -0.01757 0.00091 -0.01665 1.89487 A14 1.86852 -0.00086 0.00207 -0.01685 -0.01455 1.85396 A15 1.87664 -0.00106 0.00016 -0.02887 -0.02851 1.84813 A16 1.96726 0.00152 0.00689 0.01289 0.01927 1.98652 A17 1.96202 0.00109 0.00561 0.01258 0.01739 1.97941 A18 1.87336 0.00038 0.00317 0.01607 0.01840 1.89175 A19 1.90204 0.00129 0.00762 0.00205 0.00973 1.91177 A20 1.91965 -0.00009 -0.00596 0.00787 0.00181 1.92146 A21 1.90662 0.00007 -0.00848 0.01302 0.00452 1.91114 A22 1.92828 -0.00063 0.00251 -0.01319 -0.01062 1.91766 A23 1.93332 -0.00080 0.00186 -0.00447 -0.00266 1.93066 A24 1.87380 0.00013 0.00221 -0.00497 -0.00294 1.87086 A25 1.90138 -0.00050 0.00176 0.00192 0.00367 1.90505 A26 1.89611 0.00094 0.00295 0.00563 0.00827 1.90438 A27 1.92704 -0.00026 -0.00159 -0.00445 -0.00591 1.92112 A28 1.89493 0.00081 0.00149 0.00218 0.00378 1.89870 A29 1.92170 0.00001 -0.00224 -0.00053 -0.00286 1.91884 A30 1.92210 -0.00097 -0.00216 -0.00449 -0.00661 1.91549 A31 1.90781 0.00112 0.00616 -0.00003 0.00609 1.91390 A32 1.90938 -0.00021 -0.00806 0.01107 0.00301 1.91239 A33 1.91542 0.00016 -0.00576 0.00840 0.00259 1.91801 A34 1.93167 -0.00051 0.00307 -0.01116 -0.00798 1.92369 A35 1.92573 -0.00070 0.00198 -0.00369 -0.00173 1.92399 A36 1.87356 0.00012 0.00243 -0.00436 -0.00210 1.87146 A37 1.90601 0.00246 0.00315 0.00136 0.00464 1.91065 A38 1.97818 -0.00085 0.00459 -0.00790 -0.00318 1.97500 A39 1.95551 -0.00061 0.00255 -0.00235 -0.00002 1.95549 A40 1.87081 -0.00047 -0.00602 0.01341 0.00739 1.87820 A41 1.88534 -0.00067 -0.00652 0.00516 -0.00150 1.88384 A42 1.86390 0.00008 0.00142 -0.00852 -0.00720 1.85670 A43 1.93624 -0.00329 -0.01203 0.00091 -0.01135 1.92489 A44 2.09408 -0.00515 -0.01386 -0.02118 -0.03521 2.05887 A45 2.25225 0.00844 0.02598 0.02134 0.04717 2.29942 D1 -1.09779 -0.00011 -0.00936 -0.00679 -0.01625 -1.11404 D2 1.01268 -0.00047 0.00745 -0.01886 -0.01140 1.00128 D3 3.07793 -0.00121 -0.01341 -0.03011 -0.04360 3.03433 D4 1.03195 0.00045 -0.00937 -0.00167 -0.01110 1.02085 D5 -3.14076 0.00010 0.00744 -0.01374 -0.00625 3.13617 D6 -1.07551 -0.00065 -0.01342 -0.02499 -0.03845 -1.11396 D7 3.04722 -0.00017 -0.00539 -0.00787 -0.01346 3.03377 D8 -1.12549 -0.00052 0.01142 -0.01994 -0.00861 -1.13410 D9 0.93976 -0.00127 -0.00944 -0.03119 -0.04081 0.89895 D10 0.08170 -0.00014 -0.00108 0.00762 0.00647 0.08817 D11 2.19940 -0.00019 0.00163 0.00079 0.00235 2.20175 D12 -2.03246 -0.00008 -0.00387 0.00693 0.00310 -2.02936 D13 -1.98495 0.00090 0.00351 0.02114 0.02485 -1.96011 D14 0.13275 0.00085 0.00621 0.01431 0.02072 0.15348 D15 2.18408 0.00096 0.00072 0.02045 0.02147 2.20555 D16 2.16979 -0.00153 -0.00921 -0.01786 -0.02743 2.14237 D17 -1.99569 -0.00159 -0.00651 -0.02469 -0.03155 -2.02724 D18 0.05564 -0.00147 -0.01200 -0.01855 -0.03080 0.02484 D19 0.97945 0.00021 0.00832 0.00939 0.01763 0.99708 D20 -1.15863 -0.00036 0.00914 0.00359 0.01276 -1.14587 D21 3.11620 0.00013 0.00441 0.00734 0.01197 3.12817 D22 -1.11099 0.00042 -0.00955 0.01645 0.00665 -1.10434 D23 3.03411 -0.00015 -0.00873 0.01064 0.00178 3.03589 D24 1.02575 0.00035 -0.01346 0.01440 0.00099 1.02674 D25 3.08554 0.00127 0.01265 0.03133 0.04384 3.12938 D26 0.94746 0.00070 0.01347 0.02553 0.03897 0.98643 D27 -1.06090 0.00120 0.00874 0.02929 0.03818 -1.02272 D28 -1.15729 0.00064 -0.00605 0.02053 0.01463 -1.14266 D29 1.95016 0.00076 -0.00323 0.05103 0.04688 1.99704 D30 0.96326 0.00017 0.01396 0.00540 0.01947 0.98274 D31 -2.21247 0.00028 0.01678 0.03590 0.05172 -2.16074 D32 3.05587 0.00035 0.00284 0.01141 0.01468 3.07055 D33 -0.11986 0.00047 0.00566 0.04191 0.04692 -0.07294 D34 0.11948 0.00010 0.00100 -0.01250 -0.01141 0.10807 D35 -1.99681 0.00011 -0.00329 -0.00245 -0.00562 -2.00243 D36 2.23391 -0.00004 0.00291 -0.00873 -0.00580 2.22812 D37 2.19759 -0.00087 -0.00376 -0.02486 -0.02889 2.16869 D38 0.08129 -0.00086 -0.00805 -0.01480 -0.02310 0.05819 D39 -1.97117 -0.00101 -0.00185 -0.02108 -0.02328 -1.99445 D40 -1.96549 0.00157 0.00911 0.01512 0.02457 -1.94092 D41 2.20140 0.00158 0.00482 0.02518 0.03036 2.23176 D42 0.14894 0.00143 0.01102 0.01890 0.03018 0.17912 D43 -1.10998 -0.00043 -0.00286 0.00796 0.00510 -1.10488 D44 0.95136 0.00080 0.00154 0.01486 0.01654 0.96790 D45 3.06085 0.00004 -0.00022 0.01016 0.00998 3.07083 D46 1.00104 -0.00010 -0.00385 0.01077 0.00688 1.00792 D47 3.06239 0.00113 0.00054 0.01767 0.01832 3.08070 D48 -1.11132 0.00037 -0.00121 0.01297 0.01176 -1.09956 D49 3.07517 -0.00084 0.00161 -0.00668 -0.00511 3.07006 D50 -1.14668 0.00038 0.00600 0.00022 0.00634 -1.14034 D51 0.96281 -0.00037 0.00425 -0.00448 -0.00022 0.96258 D52 0.99091 0.00025 -0.00002 -0.00494 -0.00501 0.98590 D53 -1.11324 0.00011 0.00410 -0.01164 -0.00761 -1.12085 D54 3.09879 0.00073 -0.00199 0.00312 0.00103 3.09982 D55 -1.07118 -0.00106 -0.00534 -0.01401 -0.01924 -1.09042 D56 3.10786 -0.00120 -0.00122 -0.02070 -0.02184 3.08602 D57 1.03671 -0.00058 -0.00731 -0.00595 -0.01321 1.02350 D58 3.10653 -0.00038 -0.00226 -0.00955 -0.01176 3.09477 D59 1.00238 -0.00052 0.00186 -0.01624 -0.01436 0.98802 D60 -1.06877 0.00010 -0.00423 -0.00148 -0.00572 -1.07450 D61 -1.11362 -0.00031 0.00018 0.00640 0.00675 -1.10687 D62 3.08533 -0.00087 0.00269 -0.00642 -0.00378 3.08154 D63 0.97443 0.00010 -0.00427 0.01227 0.00795 0.98238 D64 0.95181 0.00008 0.00473 0.01310 0.01806 0.96987 D65 -1.13243 -0.00047 0.00724 0.00027 0.00753 -1.12490 D66 3.03986 0.00050 0.00028 0.01897 0.01926 3.05912 D67 3.05704 0.00001 0.00159 0.01108 0.01289 3.06993 D68 0.97280 -0.00055 0.00410 -0.00174 0.00236 0.97517 D69 -1.13809 0.00043 -0.00286 0.01695 0.01410 -1.12399 D70 0.13919 -0.00040 -0.00456 -0.01561 -0.02000 0.11919 D71 -2.96433 -0.00016 -0.00643 -0.04851 -0.05584 -3.02017 D72 2.28870 -0.00026 -0.00077 -0.01611 -0.01645 2.27225 D73 -0.81482 -0.00002 -0.00264 -0.04901 -0.05229 -0.86711 D74 -1.99169 -0.00074 -0.00559 -0.01674 -0.02185 -2.01354 D75 1.18798 -0.00049 -0.00746 -0.04964 -0.05769 1.13029 Item Value Threshold Converged? Maximum Force 0.013997 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.089382 0.001800 NO RMS Displacement 0.016312 0.001200 NO Predicted change in Energy=-1.554462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003521 -0.015033 -0.066895 2 7 0 0.023573 0.017948 1.463868 3 6 0 1.454792 -0.026784 1.993528 4 6 0 2.241602 1.163685 1.390068 5 6 0 1.277983 2.067922 0.592176 6 6 0 0.697319 1.267583 -0.593392 7 1 0 1.493416 0.993479 -1.290090 8 1 0 -0.021130 1.878891 -1.146794 9 6 0 0.118284 2.506149 1.511637 10 6 0 -0.670733 1.295704 1.936103 11 8 0 -1.688418 1.186173 2.542436 12 1 0 -0.576661 3.201971 1.027236 13 1 0 0.479078 3.009827 2.418575 14 1 0 1.808909 2.947781 0.223100 15 1 0 3.034678 0.795663 0.734072 16 1 0 2.722631 1.727990 2.193485 17 1 0 1.852761 -1.004971 1.715101 18 1 0 1.372305 0.014605 3.082077 19 1 0 -0.516533 -0.764618 1.837527 20 1 0 0.513168 -0.938343 -0.351074 21 1 0 -1.046687 -0.092972 -0.354979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.531249 0.000000 3 C 2.520251 1.526738 0.000000 4 C 2.919096 2.497561 1.549339 0.000000 5 C 2.529294 2.556518 2.526429 1.543645 0.000000 6 C 1.550373 2.499568 2.990202 2.515893 1.543789 7 H 2.175567 3.270533 3.438689 2.787831 2.178018 8 H 2.180307 3.206347 3.958733 3.473779 2.178862 9 C 2.976792 2.490461 2.904174 2.515049 1.543488 10 C 2.486896 1.528963 2.504023 2.966021 2.489971 11 O 3.333791 2.336444 3.413551 4.095548 3.657941 12 H 3.447151 3.269393 3.935147 3.496980 2.216991 13 H 3.943791 3.173372 3.217715 2.751828 2.204806 14 H 3.481636 3.648404 3.479634 2.175324 1.091903 15 H 3.238315 3.194401 2.181442 1.093042 2.173650 16 H 3.942208 3.277423 2.174082 1.093301 2.183290 17 H 2.752304 2.110785 1.092131 2.227086 3.321747 18 H 3.433726 2.106583 1.092454 2.222376 3.228718 19 H 2.111672 1.021639 2.110653 3.394978 3.576936 20 H 1.092245 2.109078 2.686029 3.230724 3.242266 21 H 1.091789 2.113282 3.431801 3.929023 3.312198 6 7 8 9 10 6 C 0.000000 7 H 1.092837 0.000000 8 H 1.093672 1.760209 0.000000 9 C 2.510075 3.468261 2.734985 0.000000 10 C 2.875883 3.896564 3.204114 1.505954 0.000000 11 O 3.941038 4.984923 4.107326 2.463545 1.189672 12 H 2.826892 3.812172 2.604911 1.096249 2.113940 13 H 3.486400 4.341513 3.773735 1.098362 2.119684 14 H 2.173789 2.491702 2.523525 2.171078 3.436912 15 H 2.729124 2.551833 3.748199 3.469254 3.927466 16 H 3.475708 3.766400 4.325327 2.802333 3.430457 17 H 3.439286 3.626859 4.474212 3.921450 3.421984 18 H 3.941400 4.482043 4.827067 3.201038 2.669921 19 H 3.393029 4.112517 4.017429 3.347703 2.068435 20 H 2.226823 2.361054 2.975812 3.935753 3.409365 21 H 2.224749 2.916665 2.359446 3.405414 2.705332 11 12 13 14 15 11 O 0.000000 12 H 2.755953 0.000000 13 H 2.835329 1.757079 0.000000 14 H 4.551250 2.530255 2.567569 0.000000 15 H 5.072505 4.349486 3.777719 2.528876 0.000000 16 H 4.457879 3.797115 2.593704 2.491022 1.759686 17 H 4.245650 4.906487 4.301219 4.225190 2.366775 18 H 3.321417 4.263818 3.195222 4.119210 2.981051 19 H 2.382393 4.048952 3.946554 4.668614 4.032764 20 H 4.211050 4.497740 4.822879 4.136494 3.246895 21 H 3.231569 3.603899 4.432597 4.211269 4.316624 16 17 18 19 20 16 H 0.000000 17 H 2.907679 0.000000 18 H 2.355560 1.771722 0.000000 19 H 4.102680 2.384599 2.392447 0.000000 20 H 4.297189 2.463336 3.665072 2.424961 0.000000 21 H 4.900849 3.677468 4.204337 2.353562 1.774209 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337051 -1.008663 1.293729 2 7 0 0.469721 -1.016605 -0.007724 3 6 0 -0.452460 -1.078543 -1.222909 4 6 0 -1.425328 0.125917 -1.165845 5 6 0 -1.030793 1.053206 0.003478 6 6 0 -1.188963 0.286056 1.333796 7 1 0 -2.238183 0.028938 1.499087 8 1 0 -0.873286 0.913466 2.172142 9 6 0 0.446797 1.469224 -0.157806 10 6 0 1.325009 0.249579 -0.062382 11 8 0 2.507607 0.126090 -0.023245 12 1 0 0.780831 2.179225 0.607754 13 1 0 0.636739 1.947731 -1.128039 14 1 0 -1.665800 1.941460 0.008043 15 1 0 -2.451289 -0.226166 -1.031003 16 1 0 -1.391654 0.667535 -2.114962 17 1 0 -0.949954 -2.049801 -1.179236 18 1 0 0.203026 -1.066053 -2.096772 19 1 0 1.116153 -1.807704 -0.013516 20 1 0 -0.931089 -1.925152 1.280872 21 1 0 0.392333 -1.076622 2.103287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884337 1.6422046 1.6051158 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.9553132124 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.13D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000418 0.010272 0.001736 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705419762 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241565 0.000453923 0.002429117 2 7 0.006124194 -0.003090904 -0.006121530 3 6 -0.002278406 0.000843770 -0.000006912 4 6 -0.000238175 -0.000471820 0.000501631 5 6 -0.000897068 -0.001300051 0.000531825 6 6 -0.000365419 -0.000775149 -0.000035890 7 1 0.000186997 0.000051212 -0.000324646 8 1 -0.000129262 0.000061103 -0.000351952 9 6 0.000043483 -0.000938606 -0.000607559 10 6 -0.002306369 0.006033430 0.004416408 11 8 -0.000014326 -0.000111792 -0.000228032 12 1 0.000219114 0.000530419 -0.000425275 13 1 -0.000428971 0.000334717 0.000175049 14 1 0.000256551 0.000297889 -0.000034585 15 1 0.000377612 -0.000068607 -0.000098511 16 1 0.000255363 0.000069697 0.000180454 17 1 0.000575749 0.000225565 -0.000202974 18 1 0.001032669 0.000019144 0.000220865 19 1 -0.002541705 -0.002424041 0.001626284 20 1 0.000245786 0.000268957 -0.000626899 21 1 0.000123748 -0.000008856 -0.001016871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006124194 RMS 0.001703512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006127517 RMS 0.000692910 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-03 DEPred=-1.55D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4853D-01 7.2384D-01 Trust test= 1.07D+00 RLast= 2.41D-01 DXMaxT set to 7.24D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00605 0.00619 0.00790 0.02019 Eigenvalues --- 0.02228 0.03074 0.03355 0.03525 0.04268 Eigenvalues --- 0.04283 0.04442 0.04766 0.04886 0.04959 Eigenvalues --- 0.05287 0.05362 0.05624 0.06879 0.07419 Eigenvalues --- 0.07756 0.07812 0.07844 0.07852 0.08297 Eigenvalues --- 0.08602 0.08714 0.09089 0.09533 0.09850 Eigenvalues --- 0.11783 0.12911 0.17810 0.18379 0.18739 Eigenvalues --- 0.23887 0.24896 0.26360 0.27110 0.27330 Eigenvalues --- 0.28351 0.29564 0.32329 0.33784 0.33866 Eigenvalues --- 0.34018 0.34037 0.34055 0.34067 0.34179 Eigenvalues --- 0.34196 0.34205 0.34272 0.34338 0.34378 Eigenvalues --- 0.41064 1.00684 RFO step: Lambda=-4.32570011D-04 EMin= 3.18715340D-03 Quartic linear search produced a step of 0.11454. Iteration 1 RMS(Cart)= 0.01470103 RMS(Int)= 0.00018295 Iteration 2 RMS(Cart)= 0.00020622 RMS(Int)= 0.00008661 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89364 -0.00060 0.00217 0.00099 0.00309 2.89673 R2 2.92978 -0.00060 -0.00017 -0.00483 -0.00507 2.92472 R3 2.06404 0.00006 -0.00027 0.00002 -0.00025 2.06380 R4 2.06318 0.00014 -0.00022 0.00035 0.00013 2.06331 R5 2.88512 -0.00043 0.00199 0.00033 0.00239 2.88751 R6 2.88932 0.00613 0.00714 0.02415 0.03132 2.92064 R7 1.93062 0.00380 -0.00187 0.00870 0.00683 1.93745 R8 2.92783 -0.00077 0.00012 -0.00377 -0.00366 2.92417 R9 2.06383 0.00006 -0.00025 0.00003 -0.00022 2.06361 R10 2.06444 0.00014 -0.00024 0.00034 0.00010 2.06454 R11 2.91707 0.00012 -0.00058 0.00128 0.00063 2.91770 R12 2.06555 0.00035 -0.00010 0.00096 0.00086 2.06641 R13 2.06604 0.00028 0.00002 0.00073 0.00075 2.06679 R14 2.91734 0.00040 -0.00067 0.00013 -0.00050 2.91684 R15 2.91677 0.00042 -0.00062 -0.00052 -0.00112 2.91565 R16 2.06340 0.00038 -0.00021 0.00103 0.00081 2.06421 R17 2.06516 0.00033 -0.00004 0.00086 0.00083 2.06599 R18 2.06674 0.00030 -0.00005 0.00079 0.00075 2.06749 R19 2.84584 -0.00066 -0.00153 -0.00235 -0.00382 2.84202 R20 2.07161 0.00039 0.00025 0.00122 0.00147 2.07308 R21 2.07560 0.00015 0.00018 0.00047 0.00065 2.07626 R22 2.24815 -0.00009 -0.00145 -0.00095 -0.00240 2.24576 A1 1.89210 0.00012 -0.00150 0.00079 -0.00086 1.89125 A2 1.84647 0.00015 -0.00194 0.00254 0.00069 1.84715 A3 1.85242 0.00072 -0.00334 0.01104 0.00773 1.86014 A4 1.98469 -0.00037 0.00215 -0.00792 -0.00578 1.97891 A5 1.98222 -0.00049 0.00211 -0.00234 -0.00027 1.98194 A6 1.89635 -0.00001 0.00194 -0.00232 -0.00051 1.89585 A7 1.93741 0.00015 -0.00007 0.00140 0.00136 1.93877 A8 1.89739 0.00025 0.00109 0.00895 0.01005 1.90744 A9 1.92006 0.00003 0.00150 0.00172 0.00322 1.92328 A10 1.92093 -0.00049 -0.00009 -0.00745 -0.00763 1.91331 A11 1.92438 0.00017 0.00173 0.00323 0.00487 1.92925 A12 1.86200 -0.00012 -0.00429 -0.00816 -0.01239 1.84961 A13 1.89487 0.00015 -0.00191 -0.00198 -0.00393 1.89093 A14 1.85396 0.00009 -0.00167 0.00374 0.00205 1.85601 A15 1.84813 0.00073 -0.00327 0.01020 0.00700 1.85513 A16 1.98652 -0.00043 0.00221 -0.00541 -0.00317 1.98335 A17 1.97941 -0.00046 0.00199 -0.00403 -0.00215 1.97725 A18 1.89175 0.00004 0.00211 -0.00082 0.00118 1.89294 A19 1.91177 0.00001 0.00111 0.00086 0.00178 1.91355 A20 1.92146 -0.00018 0.00021 -0.00119 -0.00095 1.92051 A21 1.91114 0.00018 0.00052 0.00048 0.00107 1.91220 A22 1.91766 0.00008 -0.00122 -0.00076 -0.00187 1.91579 A23 1.93066 -0.00001 -0.00030 0.00218 0.00187 1.93253 A24 1.87086 -0.00008 -0.00034 -0.00162 -0.00199 1.86887 A25 1.90505 -0.00033 0.00042 0.00383 0.00429 1.90934 A26 1.90438 0.00037 0.00095 0.00590 0.00675 1.91113 A27 1.92112 -0.00005 -0.00068 -0.00333 -0.00396 1.91716 A28 1.89870 0.00053 0.00043 -0.00017 0.00018 1.89889 A29 1.91884 0.00002 -0.00033 -0.00253 -0.00291 1.91593 A30 1.91549 -0.00054 -0.00076 -0.00355 -0.00423 1.91126 A31 1.91390 -0.00001 0.00070 -0.00191 -0.00122 1.91268 A32 1.91239 -0.00010 0.00034 0.00118 0.00161 1.91400 A33 1.91801 0.00013 0.00030 -0.00055 -0.00032 1.91769 A34 1.92369 0.00007 -0.00091 0.00113 0.00019 1.92388 A35 1.92399 0.00002 -0.00020 0.00168 0.00151 1.92551 A36 1.87146 -0.00011 -0.00024 -0.00151 -0.00175 1.86970 A37 1.91065 0.00058 0.00053 0.00099 0.00132 1.91197 A38 1.97500 -0.00043 -0.00036 -0.00426 -0.00470 1.97030 A39 1.95549 0.00008 0.00000 0.00396 0.00413 1.95962 A40 1.87820 0.00016 0.00085 0.00486 0.00591 1.88411 A41 1.88384 -0.00035 -0.00017 -0.00227 -0.00250 1.88134 A42 1.85670 -0.00007 -0.00082 -0.00327 -0.00412 1.85259 A43 1.92489 -0.00128 -0.00130 -0.00375 -0.00552 1.91937 A44 2.05887 0.00048 -0.00403 -0.00173 -0.00591 2.05297 A45 2.29942 0.00080 0.00540 0.00540 0.01063 2.31005 D1 -1.11404 0.00020 -0.00186 0.00545 0.00359 -1.11045 D2 1.00128 -0.00016 -0.00131 0.00294 0.00157 1.00284 D3 3.03433 -0.00014 -0.00499 -0.00076 -0.00574 3.02859 D4 1.02085 -0.00008 -0.00127 -0.00206 -0.00333 1.01752 D5 3.13617 -0.00044 -0.00072 -0.00458 -0.00536 3.13081 D6 -1.11396 -0.00042 -0.00440 -0.00828 -0.01266 -1.12662 D7 3.03377 0.00029 -0.00154 0.00143 -0.00009 3.03368 D8 -1.13410 -0.00006 -0.00099 -0.00108 -0.00211 -1.13621 D9 0.89895 -0.00004 -0.00467 -0.00478 -0.00942 0.88953 D10 0.08817 -0.00026 0.00074 -0.01323 -0.01245 0.07572 D11 2.20175 -0.00024 0.00027 -0.01229 -0.01197 2.18978 D12 -2.02936 -0.00036 0.00035 -0.01375 -0.01334 -2.04270 D13 -1.96011 -0.00031 0.00285 -0.01216 -0.00928 -1.96938 D14 0.15348 -0.00029 0.00237 -0.01122 -0.00880 0.14468 D15 2.20555 -0.00041 0.00246 -0.01268 -0.01017 2.19539 D16 2.14237 0.00043 -0.00314 -0.00035 -0.00354 2.13883 D17 -2.02724 0.00044 -0.00361 0.00059 -0.00306 -2.03030 D18 0.02484 0.00032 -0.00353 -0.00087 -0.00443 0.02041 D19 0.99708 -0.00013 0.00202 0.01174 0.01379 1.01088 D20 -1.14587 0.00024 0.00146 0.01712 0.01859 -1.12728 D21 3.12817 -0.00018 0.00137 0.01172 0.01309 3.14126 D22 -1.10434 -0.00021 0.00076 0.00453 0.00537 -1.09897 D23 3.03589 0.00016 0.00020 0.00991 0.01017 3.04606 D24 1.02674 -0.00026 0.00011 0.00452 0.00467 1.03142 D25 3.12938 0.00012 0.00502 0.01708 0.02219 -3.13161 D26 0.98643 0.00050 0.00446 0.02247 0.02699 1.01342 D27 -1.02272 0.00008 0.00437 0.01707 0.02149 -1.00123 D28 -1.14266 0.00041 0.00168 0.03014 0.03177 -1.11089 D29 1.99704 -0.00009 0.00537 -0.00963 -0.00408 1.99296 D30 0.98274 0.00044 0.00223 0.03295 0.03507 1.01781 D31 -2.16074 -0.00006 0.00592 -0.00683 -0.00078 -2.16153 D32 3.07055 0.00031 0.00168 0.02789 0.02957 3.10011 D33 -0.07294 -0.00019 0.00537 -0.01188 -0.00629 -0.07922 D34 0.10807 0.00026 -0.00131 -0.01829 -0.01953 0.08854 D35 -2.00243 0.00026 -0.00064 -0.01715 -0.01775 -2.02018 D36 2.22812 0.00036 -0.00066 -0.01475 -0.01540 2.21272 D37 2.16869 0.00021 -0.00331 -0.01827 -0.02156 2.14713 D38 0.05819 0.00021 -0.00265 -0.01713 -0.01978 0.03841 D39 -1.99445 0.00031 -0.00267 -0.01474 -0.01743 -2.01188 D40 -1.94092 -0.00047 0.00281 -0.02724 -0.02434 -1.96527 D41 2.23176 -0.00047 0.00348 -0.02610 -0.02256 2.20920 D42 0.17912 -0.00037 0.00346 -0.02371 -0.02022 0.15891 D43 -1.10488 -0.00001 0.00058 0.01041 0.01102 -1.09386 D44 0.96790 0.00066 0.00189 0.01591 0.01779 0.98570 D45 3.07083 0.00019 0.00114 0.01318 0.01436 3.08519 D46 1.00792 -0.00017 0.00079 0.00900 0.00979 1.01771 D47 3.08070 0.00050 0.00210 0.01450 0.01657 3.09727 D48 -1.09956 0.00003 0.00135 0.01178 0.01314 -1.08642 D49 3.07006 -0.00023 -0.00058 0.00787 0.00732 3.07738 D50 -1.14034 0.00044 0.00073 0.01337 0.01410 -1.12624 D51 0.96258 -0.00003 -0.00003 0.01065 0.01067 0.97326 D52 0.98590 0.00005 -0.00057 0.00727 0.00676 0.99266 D53 -1.12085 0.00014 -0.00087 0.00631 0.00543 -1.11541 D54 3.09982 0.00022 0.00012 0.00644 0.00654 3.10636 D55 -1.09042 -0.00052 -0.00220 -0.00197 -0.00403 -1.09445 D56 3.08602 -0.00043 -0.00250 -0.00294 -0.00537 3.08065 D57 1.02350 -0.00036 -0.00151 -0.00281 -0.00425 1.01925 D58 3.09477 -0.00020 -0.00135 0.00401 0.00277 3.09754 D59 0.98802 -0.00011 -0.00164 0.00305 0.00144 0.98946 D60 -1.07450 -0.00004 -0.00066 0.00317 0.00255 -1.07194 D61 -1.10687 -0.00002 0.00077 0.02306 0.02397 -1.08290 D62 3.08154 -0.00036 -0.00043 0.01899 0.01864 3.10019 D63 0.98238 -0.00002 0.00091 0.02341 0.02437 1.00675 D64 0.96987 0.00011 0.00207 0.03101 0.03324 1.00310 D65 -1.12490 -0.00023 0.00086 0.02693 0.02791 -1.09700 D66 3.05912 0.00011 0.00221 0.03136 0.03363 3.09276 D67 3.06993 0.00014 0.00148 0.02566 0.02726 3.09719 D68 0.97517 -0.00020 0.00027 0.02159 0.02193 0.99709 D69 -1.12399 0.00014 0.00161 0.02601 0.02765 -1.09634 D70 0.11919 -0.00049 -0.00229 -0.04168 -0.04380 0.07538 D71 -3.02017 0.00011 -0.00640 0.00542 -0.00079 -3.02096 D72 2.27225 -0.00055 -0.00188 -0.04321 -0.04501 2.22724 D73 -0.86711 0.00005 -0.00599 0.00389 -0.00199 -0.86910 D74 -2.01354 -0.00072 -0.00250 -0.04570 -0.04809 -2.06164 D75 1.13029 -0.00012 -0.00661 0.00140 -0.00508 1.12521 Item Value Threshold Converged? Maximum Force 0.006128 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.066227 0.001800 NO RMS Displacement 0.014698 0.001200 NO Predicted change in Energy=-2.347053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001405 -0.012158 -0.069388 2 7 0 0.025927 0.015586 1.462999 3 6 0 1.459831 -0.037702 1.988234 4 6 0 2.238931 1.162762 1.399723 5 6 0 1.275627 2.062899 0.596185 6 6 0 0.699682 1.264555 -0.592681 7 1 0 1.499277 0.987696 -1.284956 8 1 0 -0.013118 1.877504 -1.152318 9 6 0 0.111741 2.511427 1.504327 10 6 0 -0.662250 1.306131 1.962593 11 8 0 -1.675721 1.189663 2.572195 12 1 0 -0.586802 3.189761 0.998988 13 1 0 0.462773 3.044872 2.398402 14 1 0 1.809854 2.941365 0.227282 15 1 0 3.041312 0.805609 0.748292 16 1 0 2.709968 1.726339 2.210081 17 1 0 1.860583 -1.008610 1.689523 18 1 0 1.388085 -0.013600 3.078115 19 1 0 -0.524716 -0.762280 1.840970 20 1 0 0.505406 -0.934934 -0.359804 21 1 0 -1.051129 -0.084235 -0.360996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.532882 0.000000 3 C 2.523820 1.528002 0.000000 4 C 2.925376 2.493472 1.547402 0.000000 5 C 2.525799 2.550413 2.526708 1.543979 0.000000 6 C 1.547693 2.497937 2.989117 2.519786 1.543525 7 H 2.174709 3.266040 3.430272 2.790203 2.178250 8 H 2.178004 3.210631 3.962406 3.477858 2.180023 9 C 2.976216 2.497658 2.923965 2.520868 1.542897 10 C 2.510686 1.545538 2.511925 2.958754 2.489003 11 O 3.350473 2.346141 3.417473 4.086552 3.657542 12 H 3.425844 3.265905 3.947636 3.500583 2.213756 13 H 3.956119 3.200373 3.265674 2.773885 2.207485 14 H 3.477351 3.642743 3.478262 2.173052 1.092333 15 H 3.255068 3.198044 2.179383 1.093497 2.172914 16 H 3.945870 3.269386 2.173453 1.093698 2.185238 17 H 2.748397 2.113351 1.092014 2.223058 3.312360 18 H 3.440561 2.113037 1.092506 2.219181 3.237973 19 H 2.118019 1.025253 2.117812 3.396796 3.573844 20 H 1.092114 2.110924 2.688724 3.240582 3.239469 21 H 1.091857 2.120607 3.438891 3.934416 3.307594 6 7 8 9 10 6 C 0.000000 7 H 1.093274 0.000000 8 H 1.094068 1.759741 0.000000 9 C 2.509543 3.468012 2.734083 0.000000 10 C 2.895860 3.914099 3.232725 1.503931 0.000000 11 O 3.957851 4.999901 4.136348 2.466257 1.188404 12 H 2.809781 3.797001 2.584425 1.097026 2.117142 13 H 3.488872 4.344357 3.767869 1.098707 2.116324 14 H 2.171754 2.490008 2.521572 2.167782 3.434617 15 H 2.737165 2.558344 3.753774 3.473297 3.929556 16 H 3.479938 3.771823 4.329409 2.804503 3.407298 17 H 3.423949 3.600459 4.462788 3.934897 3.434716 18 H 3.947445 4.477873 4.841096 3.237534 2.681409 19 H 3.395565 4.114653 4.023676 3.351950 2.076543 20 H 2.220298 2.353761 2.967617 3.937939 3.432101 21 H 2.222218 2.916729 2.356285 3.401347 2.735582 11 12 13 14 15 11 O 0.000000 12 H 2.767872 0.000000 13 H 2.836399 1.755266 0.000000 14 H 4.551518 2.530058 2.557168 0.000000 15 H 5.071934 4.348591 3.792892 2.519800 0.000000 16 H 4.433217 3.804872 2.612257 2.493589 1.759079 17 H 4.256402 4.908447 4.345930 4.212247 2.360388 18 H 3.330271 4.299357 3.266874 4.127585 2.971924 19 H 2.381089 4.041215 3.972439 4.665961 4.045834 20 H 4.227037 4.477984 4.842352 4.131821 3.269279 21 H 3.258304 3.575502 4.438186 4.205420 4.332484 16 17 18 19 20 16 H 0.000000 17 H 2.910736 0.000000 18 H 2.351222 1.772424 0.000000 19 H 4.097883 2.402762 2.397886 0.000000 20 H 4.306597 2.457982 3.667052 2.436056 0.000000 21 H 4.902497 3.679289 4.216900 2.363368 1.773835 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362447 -0.972664 1.320951 2 7 0 0.457130 -1.022485 0.026525 3 6 0 -0.453244 -1.113028 -1.197327 4 6 0 -1.401597 0.109687 -1.190325 5 6 0 -1.019051 1.056468 -0.032250 6 6 0 -1.208172 0.323499 1.312911 7 1 0 -2.262325 0.075896 1.463585 8 1 0 -0.907049 0.969268 2.143147 9 6 0 0.461668 1.467374 -0.170663 10 6 0 1.334099 0.246365 -0.071616 11 8 0 2.513057 0.106939 -0.017556 12 1 0 0.782113 2.175595 0.603419 13 1 0 0.671040 1.952361 -1.134046 14 1 0 -1.649121 1.948372 -0.058900 15 1 0 -2.437361 -0.220186 -1.071532 16 1 0 -1.337811 0.628085 -2.151247 17 1 0 -0.972914 -2.070624 -1.123532 18 1 0 0.205927 -1.143409 -2.068039 19 1 0 1.108050 -1.814253 0.049979 20 1 0 -0.965122 -1.883409 1.327298 21 1 0 0.352668 -1.022011 2.144558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3798406 1.6384495 1.6006602 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.3816735145 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.14D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.011831 0.005183 0.003951 Ang= 1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705640270 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011759 0.000090083 0.003727001 2 7 0.003246020 -0.002428038 -0.002318769 3 6 -0.003192362 0.000108457 -0.000793684 4 6 0.000356287 0.000132344 -0.000072331 5 6 0.000048799 0.000235996 -0.000218014 6 6 0.000042688 -0.000085266 -0.000316879 7 1 0.000095114 0.000091870 -0.000046485 8 1 0.000145532 0.000172134 -0.000051774 9 6 0.001419794 -0.000104181 0.001719625 10 6 -0.003605032 0.001874630 -0.002694726 11 8 0.000981376 0.000331349 0.001457334 12 1 -0.000174155 -0.000249746 -0.000097679 13 1 0.000080467 0.000348850 -0.000175629 14 1 0.000113076 0.000203344 0.000044104 15 1 0.000156930 0.000107848 0.000004334 16 1 -0.000047100 0.000252062 -0.000086793 17 1 0.000346074 -0.000037754 -0.000046252 18 1 0.000295654 -0.000196986 0.000038748 19 1 -0.000308024 -0.000669051 0.000250583 20 1 -0.000000305 -0.000181021 -0.000204399 21 1 -0.000012591 0.000003078 -0.000118315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727001 RMS 0.001129003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612095 RMS 0.000419838 Search for a local minimum. Step number 4 out of a maximum of 126 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 1 2 3 4 DE= -2.21D-04 DEPred=-2.35D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.2173D+00 4.9340D-01 Trust test= 9.40D-01 RLast= 1.64D-01 DXMaxT set to 7.24D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00509 0.00635 0.01093 0.02023 Eigenvalues --- 0.02238 0.03056 0.03527 0.03664 0.04222 Eigenvalues --- 0.04324 0.04442 0.04769 0.04952 0.05017 Eigenvalues --- 0.05296 0.05364 0.05665 0.06876 0.07399 Eigenvalues --- 0.07761 0.07787 0.07837 0.07879 0.08323 Eigenvalues --- 0.08576 0.08748 0.09101 0.09647 0.09956 Eigenvalues --- 0.11736 0.12966 0.15662 0.17854 0.18723 Eigenvalues --- 0.23893 0.24964 0.26214 0.26995 0.27282 Eigenvalues --- 0.28311 0.28652 0.32386 0.33818 0.34014 Eigenvalues --- 0.34036 0.34053 0.34065 0.34099 0.34185 Eigenvalues --- 0.34197 0.34206 0.34268 0.34339 0.36224 Eigenvalues --- 0.38320 1.00655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.67054339D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92920 0.07080 Iteration 1 RMS(Cart)= 0.01477028 RMS(Int)= 0.00042812 Iteration 2 RMS(Cart)= 0.00035748 RMS(Int)= 0.00016713 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89673 -0.00261 -0.00022 -0.00388 -0.00406 2.89267 R2 2.92472 0.00084 0.00036 -0.00159 -0.00135 2.92337 R3 2.06380 0.00022 0.00002 0.00021 0.00023 2.06402 R4 2.06331 0.00004 -0.00001 0.00007 0.00006 2.06337 R5 2.88751 -0.00183 -0.00017 -0.00021 -0.00040 2.88711 R6 2.92064 0.00247 -0.00222 0.03629 0.03425 2.95489 R7 1.93745 0.00077 -0.00048 0.00492 0.00444 1.94188 R8 2.92417 0.00076 0.00026 -0.00122 -0.00096 2.92321 R9 2.06361 0.00017 0.00002 0.00011 0.00012 2.06373 R10 2.06454 0.00001 -0.00001 -0.00002 -0.00002 2.06451 R11 2.91770 -0.00039 -0.00004 -0.00165 -0.00168 2.91602 R12 2.06641 0.00007 -0.00006 0.00071 0.00065 2.06706 R13 2.06679 0.00005 -0.00005 0.00057 0.00052 2.06731 R14 2.91684 -0.00012 0.00004 0.00121 0.00113 2.91797 R15 2.91565 0.00001 0.00008 -0.00135 -0.00139 2.91426 R16 2.06421 0.00020 -0.00006 0.00102 0.00096 2.06517 R17 2.06599 0.00007 -0.00006 0.00069 0.00063 2.06662 R18 2.06749 0.00003 -0.00005 0.00052 0.00046 2.06795 R19 2.84202 0.00020 0.00027 -0.00369 -0.00330 2.83872 R20 2.07308 0.00001 -0.00010 0.00120 0.00109 2.07417 R21 2.07626 0.00005 -0.00005 0.00065 0.00060 2.07686 R22 2.24576 -0.00012 0.00017 -0.00297 -0.00280 2.24296 A1 1.89125 0.00060 0.00006 -0.00227 -0.00212 1.88913 A2 1.84715 -0.00016 -0.00005 0.00162 0.00155 1.84871 A3 1.86014 -0.00011 -0.00055 0.00530 0.00471 1.86485 A4 1.97891 -0.00017 0.00041 -0.00335 -0.00297 1.97594 A5 1.98194 -0.00019 0.00002 -0.00020 -0.00020 1.98174 A6 1.89585 0.00005 0.00004 -0.00041 -0.00037 1.89548 A7 1.93877 0.00004 -0.00010 0.00025 0.00009 1.93887 A8 1.90744 -0.00015 -0.00071 0.00313 0.00251 1.90995 A9 1.92328 0.00003 -0.00023 0.00599 0.00570 1.92898 A10 1.91331 -0.00011 0.00054 -0.00262 -0.00202 1.91128 A11 1.92925 -0.00002 -0.00034 0.00339 0.00308 1.93232 A12 1.84961 0.00021 0.00088 -0.01063 -0.00984 1.83977 A13 1.89093 0.00047 0.00028 -0.00076 -0.00055 1.89039 A14 1.85601 -0.00006 -0.00015 0.00190 0.00181 1.85782 A15 1.85513 0.00007 -0.00050 0.00690 0.00639 1.86152 A16 1.98335 -0.00026 0.00022 -0.00524 -0.00506 1.97829 A17 1.97725 -0.00020 0.00015 -0.00144 -0.00121 1.97604 A18 1.89294 0.00002 -0.00008 -0.00030 -0.00041 1.89253 A19 1.91355 -0.00023 -0.00013 0.00037 0.00023 1.91379 A20 1.92051 -0.00001 0.00007 0.00102 0.00111 1.92162 A21 1.91220 0.00037 -0.00008 0.00156 0.00148 1.91368 A22 1.91579 0.00016 0.00013 -0.00052 -0.00041 1.91537 A23 1.93253 -0.00022 -0.00013 -0.00085 -0.00095 1.93158 A24 1.86887 -0.00007 0.00014 -0.00160 -0.00147 1.86740 A25 1.90934 -0.00037 -0.00030 0.00273 0.00247 1.91181 A26 1.91113 0.00003 -0.00048 0.00031 -0.00029 1.91084 A27 1.91716 0.00010 0.00028 -0.00302 -0.00272 1.91444 A28 1.89889 0.00016 -0.00001 0.00386 0.00392 1.90281 A29 1.91593 0.00025 0.00021 -0.00027 -0.00010 1.91583 A30 1.91126 -0.00017 0.00030 -0.00354 -0.00322 1.90803 A31 1.91268 -0.00032 0.00009 0.00158 0.00158 1.91427 A32 1.91400 0.00010 -0.00011 0.00065 0.00057 1.91456 A33 1.91769 0.00028 0.00002 0.00091 0.00094 1.91863 A34 1.92388 0.00009 -0.00001 -0.00144 -0.00144 1.92244 A35 1.92551 -0.00005 -0.00011 0.00053 0.00046 1.92596 A36 1.86970 -0.00009 0.00012 -0.00230 -0.00219 1.86752 A37 1.91197 0.00024 -0.00009 0.00128 0.00144 1.91342 A38 1.97030 0.00007 0.00033 -0.00439 -0.00401 1.96629 A39 1.95962 -0.00024 -0.00029 0.00409 0.00360 1.96322 A40 1.88411 -0.00047 -0.00042 -0.00014 -0.00066 1.88345 A41 1.88134 0.00036 0.00018 0.00259 0.00268 1.88402 A42 1.85259 0.00004 0.00029 -0.00337 -0.00303 1.84955 A43 1.91937 -0.00037 0.00039 -0.00566 -0.00558 1.91378 A44 2.05297 0.00059 0.00042 -0.00409 -0.00477 2.04819 A45 2.31005 -0.00019 -0.00075 0.01254 0.01064 2.32069 D1 -1.11045 0.00009 -0.00025 0.00031 0.00002 -1.11043 D2 1.00284 -0.00011 -0.00011 -0.00073 -0.00079 1.00206 D3 3.02859 0.00007 0.00041 -0.00835 -0.00797 3.02062 D4 1.01752 0.00012 0.00024 -0.00397 -0.00376 1.01376 D5 3.13081 -0.00009 0.00038 -0.00501 -0.00457 3.12625 D6 -1.12662 0.00009 0.00090 -0.01263 -0.01175 -1.13838 D7 3.03368 0.00005 0.00001 -0.00126 -0.00129 3.03239 D8 -1.13621 -0.00016 0.00015 -0.00230 -0.00209 -1.13831 D9 0.88953 0.00003 0.00067 -0.00992 -0.00928 0.88025 D10 0.07572 -0.00008 0.00088 -0.00479 -0.00388 0.07184 D11 2.18978 -0.00011 0.00085 -0.00516 -0.00430 2.18548 D12 -2.04270 0.00001 0.00094 -0.00704 -0.00607 -2.04876 D13 -1.96938 -0.00016 0.00066 -0.00332 -0.00266 -1.97204 D14 0.14468 -0.00019 0.00062 -0.00369 -0.00308 0.14159 D15 2.19539 -0.00008 0.00072 -0.00556 -0.00485 2.19054 D16 2.13883 0.00007 0.00025 0.00018 0.00045 2.13928 D17 -2.03030 0.00004 0.00022 -0.00019 0.00003 -2.03027 D18 0.02041 0.00016 0.00031 -0.00206 -0.00173 0.01868 D19 1.01088 -0.00006 -0.00098 0.01221 0.01120 1.02208 D20 -1.12728 0.00002 -0.00132 0.01777 0.01650 -1.11078 D21 3.14126 0.00000 -0.00093 0.01403 0.01313 -3.12879 D22 -1.09897 0.00017 -0.00038 0.00986 0.00934 -1.08963 D23 3.04606 0.00025 -0.00072 0.01543 0.01463 3.06070 D24 1.03142 0.00023 -0.00033 0.01169 0.01127 1.04269 D25 -3.13161 -0.00001 -0.00157 0.02238 0.02072 -3.11089 D26 1.01342 0.00007 -0.00191 0.02795 0.02601 1.03943 D27 -1.00123 0.00005 -0.00152 0.02421 0.02265 -0.97858 D28 -1.11089 -0.00026 -0.00225 0.00613 0.00396 -1.10693 D29 1.99296 0.00050 0.00029 0.07211 0.07195 2.06491 D30 1.01781 -0.00038 -0.00248 0.00677 0.00439 1.02220 D31 -2.16153 0.00039 0.00006 0.07275 0.07239 -2.08914 D32 3.10011 -0.00034 -0.00209 0.00335 0.00142 3.10153 D33 -0.07922 0.00043 0.00045 0.06933 0.06942 -0.00981 D34 0.08854 0.00017 0.00138 -0.01425 -0.01291 0.07563 D35 -2.02018 0.00013 0.00126 -0.01449 -0.01325 -2.03342 D36 2.21272 0.00000 0.00109 -0.01407 -0.01300 2.19972 D37 2.14713 0.00026 0.00153 -0.01556 -0.01409 2.13305 D38 0.03841 0.00022 0.00140 -0.01580 -0.01442 0.02399 D39 -2.01188 0.00008 0.00123 -0.01539 -0.01417 -2.02605 D40 -1.96527 -0.00010 0.00172 -0.02145 -0.01976 -1.98503 D41 2.20920 -0.00014 0.00160 -0.02169 -0.02010 2.18910 D42 0.15891 -0.00028 0.00143 -0.02127 -0.01985 0.13906 D43 -1.09386 0.00026 -0.00078 0.01186 0.01106 -1.08281 D44 0.98570 0.00024 -0.00126 0.01840 0.01716 1.00285 D45 3.08519 0.00011 -0.00102 0.01236 0.01133 3.09652 D46 1.01771 0.00020 -0.00069 0.01303 0.01231 1.03002 D47 3.09727 0.00018 -0.00117 0.01957 0.01841 3.11569 D48 -1.08642 0.00005 -0.00093 0.01353 0.01259 -1.07383 D49 3.07738 0.00008 -0.00052 0.01022 0.00967 3.08706 D50 -1.12624 0.00007 -0.00100 0.01676 0.01578 -1.11047 D51 0.97326 -0.00006 -0.00076 0.01072 0.00995 0.98320 D52 0.99266 -0.00013 -0.00048 0.00098 0.00048 0.99314 D53 -1.11541 -0.00010 -0.00038 0.00007 -0.00033 -1.11574 D54 3.10636 -0.00001 -0.00046 0.00346 0.00297 3.10933 D55 -1.09445 -0.00004 0.00029 -0.00333 -0.00300 -1.09745 D56 3.08065 -0.00001 0.00038 -0.00423 -0.00380 3.07685 D57 1.01925 0.00008 0.00030 -0.00084 -0.00050 1.01874 D58 3.09754 -0.00007 -0.00020 -0.00120 -0.00139 3.09615 D59 0.98946 -0.00005 -0.00010 -0.00210 -0.00220 0.98727 D60 -1.07194 0.00004 -0.00018 0.00129 0.00110 -1.07084 D61 -1.08290 -0.00023 -0.00170 -0.00025 -0.00193 -1.08483 D62 3.10019 0.00016 -0.00132 0.00194 0.00055 3.10073 D63 1.00675 0.00023 -0.00173 0.00650 0.00476 1.01152 D64 1.00310 -0.00057 -0.00235 0.00557 0.00327 1.00637 D65 -1.09700 -0.00018 -0.00198 0.00776 0.00574 -1.09126 D66 3.09276 -0.00010 -0.00238 0.01232 0.00995 3.10271 D67 3.09719 -0.00027 -0.00193 0.00546 0.00358 3.10077 D68 0.99709 0.00012 -0.00155 0.00765 0.00605 1.00314 D69 -1.09634 0.00020 -0.00196 0.01221 0.01027 -1.08607 D70 0.07538 0.00039 0.00310 -0.00970 -0.00659 0.06879 D71 -3.02096 -0.00055 0.00006 -0.08821 -0.08857 -3.10953 D72 2.22724 0.00032 0.00319 -0.01440 -0.01104 2.21619 D73 -0.86910 -0.00062 0.00014 -0.09291 -0.09302 -0.96212 D74 -2.06164 0.00031 0.00341 -0.01709 -0.01357 -2.07520 D75 1.12521 -0.00063 0.00036 -0.09560 -0.09555 1.02966 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.117782 0.001800 NO RMS Displacement 0.014766 0.001200 NO Predicted change in Energy=-1.838665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001946 -0.016134 -0.075099 2 7 0 0.023416 0.011960 1.455168 3 6 0 1.456313 -0.043356 1.982327 4 6 0 2.232689 1.164724 1.407290 5 6 0 1.272677 2.060137 0.596277 6 6 0 0.702015 1.259717 -0.594514 7 1 0 1.506006 0.983025 -1.282276 8 1 0 -0.006381 1.872492 -1.160381 9 6 0 0.108712 2.516410 1.499199 10 6 0 -0.669761 1.318332 1.963044 11 8 0 -1.640667 1.194869 2.634523 12 1 0 -0.586346 3.191909 0.984095 13 1 0 0.455353 3.060293 2.389079 14 1 0 1.810192 2.937573 0.228195 15 1 0 3.046009 0.817075 0.763750 16 1 0 2.690710 1.730152 2.224166 17 1 0 1.863424 -1.007566 1.670564 18 1 0 1.389458 -0.032874 3.072723 19 1 0 -0.535139 -0.760488 1.838970 20 1 0 0.507079 -0.937564 -0.366363 21 1 0 -1.049956 -0.088034 -0.372973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.530735 0.000000 3 C 2.521956 1.527792 0.000000 4 C 2.930102 2.492397 1.546896 0.000000 5 C 2.527115 2.548210 2.525775 1.543091 0.000000 6 C 1.546981 2.493711 2.984473 2.521747 1.544122 7 H 2.174744 3.261079 3.422508 2.791926 2.177975 8 H 2.178248 3.209917 3.960626 3.479555 2.181066 9 C 2.984031 2.506289 2.932890 2.519282 1.542162 10 C 2.526025 1.563662 2.524828 2.959168 2.488251 11 O 3.390278 2.357822 3.398506 4.063237 3.659331 12 H 3.428550 3.271971 3.954221 3.497932 2.210718 13 H 3.968085 3.217311 3.286336 2.777771 2.209630 14 H 3.478537 3.641050 3.476802 2.170659 1.092841 15 H 3.269241 3.203488 2.180001 1.093843 2.172086 16 H 3.947978 3.264659 2.174294 1.093974 2.183971 17 H 2.740417 2.114582 1.092079 2.219125 3.303616 18 H 3.441667 2.117679 1.092494 2.217870 3.244552 19 H 2.121796 1.027601 2.121487 3.399068 3.573291 20 H 1.092234 2.110333 2.686447 3.247028 3.240221 21 H 1.091890 2.122317 3.439596 3.938845 3.308884 6 7 8 9 10 6 C 0.000000 7 H 1.093607 0.000000 8 H 1.094314 1.758784 0.000000 9 C 2.512951 3.469914 2.738840 0.000000 10 C 2.902811 3.921542 3.240826 1.502187 0.000000 11 O 3.989868 5.028691 4.187047 2.468959 1.186922 12 H 2.808068 3.793882 2.583795 1.097605 2.115560 13 H 3.493529 4.347155 3.771304 1.099024 2.117030 14 H 2.172581 2.488838 2.522396 2.165147 3.432465 15 H 2.745017 2.566198 3.759424 3.472223 3.936561 16 H 3.481548 3.775825 4.330094 2.794726 3.395666 17 H 3.408816 3.579031 4.450298 3.940405 3.451430 18 H 3.948671 4.473438 4.847469 3.258088 2.701394 19 H 3.396119 4.116829 4.025950 3.356792 2.086866 20 H 2.217679 2.350619 2.964881 3.945752 3.449661 21 H 2.221468 2.916666 2.356422 3.410377 2.753069 11 12 13 14 15 11 O 0.000000 12 H 2.797083 0.000000 13 H 2.816620 1.753978 0.000000 14 H 4.553664 2.525760 2.553442 0.000000 15 H 5.060380 4.345387 3.792785 2.512085 0.000000 16 H 4.383577 3.796525 2.606394 2.493406 1.758625 17 H 4.249540 4.910011 4.364219 4.200880 2.355873 18 H 3.298640 4.320347 3.302667 4.134237 2.966131 19 H 2.382965 4.044116 3.985231 4.665923 4.058253 20 H 4.262089 4.480163 4.855718 4.131379 3.286652 21 H 3.322621 3.579748 4.450489 4.206680 4.346066 16 17 18 19 20 16 H 0.000000 17 H 2.913071 0.000000 18 H 2.349802 1.772207 0.000000 19 H 4.093625 2.417128 2.399092 0.000000 20 H 4.312284 2.448192 3.663929 2.445623 0.000000 21 H 4.903419 3.675509 4.222157 2.368528 1.773726 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414058 -1.035632 1.271211 2 7 0 0.445446 -1.030124 0.004573 3 6 0 -0.425121 -1.057150 -1.250629 4 6 0 -1.354987 0.178778 -1.223856 5 6 0 -1.009569 1.061809 -0.006452 6 6 0 -1.250741 0.265361 1.294248 7 1 0 -2.311670 0.019571 1.394209 8 1 0 -0.978542 0.868525 2.165812 9 6 0 0.474698 1.474726 -0.075138 10 6 0 1.342674 0.250430 -0.009704 11 8 0 2.518980 0.092262 -0.001240 12 1 0 0.767006 2.140154 0.747356 13 1 0 0.718605 2.013644 -1.001384 14 1 0 -1.634882 1.958051 -0.012406 15 1 0 -2.400221 -0.138372 -1.165593 16 1 0 -1.243492 0.743158 -2.154351 17 1 0 -0.965617 -2.005907 -1.231634 18 1 0 0.256498 -1.064907 -2.104373 19 1 0 1.100090 -1.822196 0.009985 20 1 0 -1.024865 -1.939359 1.214937 21 1 0 0.269754 -1.129505 2.117269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3724852 1.6359182 1.5956411 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 494.8894237151 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.14D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.023571 0.012326 0.003275 Ang= -3.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705657558 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527047 -0.000447222 0.004146519 2 7 -0.001086060 -0.000559986 -0.001638829 3 6 -0.003053666 0.000244603 -0.000908448 4 6 0.000732283 0.000264705 -0.000242925 5 6 0.000607968 0.001130218 -0.000725599 6 6 0.000388632 0.000517499 -0.000596000 7 1 0.000004691 0.000104060 0.000162308 8 1 0.000177213 0.000180169 0.000126156 9 6 -0.000708293 0.000822359 -0.000949715 10 6 0.003229186 -0.002357701 0.003208073 11 8 -0.000768714 0.000793462 -0.001261937 12 1 0.000053840 -0.000028325 -0.000235046 13 1 -0.000260875 -0.000498340 -0.000061119 14 1 -0.000126932 -0.000036957 -0.000082521 15 1 -0.000029666 0.000021703 0.000147791 16 1 -0.000163492 0.000182365 -0.000157271 17 1 -0.000130631 -0.000308860 -0.000015189 18 1 -0.000339426 -0.000172162 -0.000071595 19 1 0.001229810 0.000402950 -0.000648576 20 1 -0.000230119 -0.000257140 -0.000309520 21 1 -0.000052799 0.000002600 0.000113443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146519 RMS 0.001054552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002862575 RMS 0.000480709 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.73D-05 DEPred=-1.84D-04 R= 9.40D-02 Trust test= 9.40D-02 RLast= 2.24D-01 DXMaxT set to 3.62D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00235 0.00569 0.00657 0.01535 0.02031 Eigenvalues --- 0.02244 0.02959 0.03535 0.03830 0.04189 Eigenvalues --- 0.04392 0.04444 0.04759 0.04914 0.04966 Eigenvalues --- 0.05307 0.05353 0.05717 0.07016 0.07419 Eigenvalues --- 0.07776 0.07784 0.07792 0.07835 0.08237 Eigenvalues --- 0.08484 0.08808 0.09104 0.09482 0.09947 Eigenvalues --- 0.11692 0.12986 0.15594 0.17900 0.18674 Eigenvalues --- 0.23905 0.25033 0.25986 0.26783 0.27239 Eigenvalues --- 0.27912 0.28699 0.32374 0.33838 0.34014 Eigenvalues --- 0.34040 0.34046 0.34065 0.34104 0.34173 Eigenvalues --- 0.34195 0.34205 0.34257 0.34334 0.36252 Eigenvalues --- 0.41482 1.00333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.02211426D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56911 0.50008 -0.06920 Iteration 1 RMS(Cart)= 0.00646804 RMS(Int)= 0.00006125 Iteration 2 RMS(Cart)= 0.00004729 RMS(Int)= 0.00004596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89267 -0.00286 0.00196 -0.00820 -0.00626 2.88641 R2 2.92337 0.00137 0.00023 0.00285 0.00310 2.92647 R3 2.06402 0.00020 -0.00011 0.00057 0.00045 2.06448 R4 2.06337 0.00002 -0.00002 0.00008 0.00006 2.06344 R5 2.88711 -0.00266 0.00034 -0.00637 -0.00603 2.88108 R6 2.95489 -0.00104 -0.01259 0.00702 -0.00562 2.94927 R7 1.94188 -0.00121 -0.00144 -0.00032 -0.00176 1.94013 R8 2.92321 0.00130 0.00016 0.00322 0.00339 2.92659 R9 2.06373 0.00023 -0.00007 0.00055 0.00048 2.06421 R10 2.06451 -0.00006 0.00002 -0.00006 -0.00004 2.06447 R11 2.91602 -0.00020 0.00077 -0.00026 0.00051 2.91653 R12 2.06706 -0.00012 -0.00022 0.00000 -0.00022 2.06684 R13 2.06731 -0.00009 -0.00017 -0.00003 -0.00020 2.06711 R14 2.91797 -0.00057 -0.00052 -0.00046 -0.00095 2.91702 R15 2.91426 -0.00016 0.00052 -0.00013 0.00043 2.91469 R16 2.06517 -0.00006 -0.00036 0.00029 -0.00006 2.06511 R17 2.06662 -0.00013 -0.00021 -0.00003 -0.00025 2.06637 R18 2.06795 -0.00007 -0.00015 -0.00003 -0.00017 2.06778 R19 2.83872 0.00061 0.00116 0.00101 0.00214 2.84086 R20 2.07417 0.00006 -0.00037 0.00024 -0.00013 2.07404 R21 2.07686 -0.00038 -0.00021 -0.00043 -0.00064 2.07621 R22 2.24296 -0.00016 0.00104 -0.00057 0.00047 2.24342 A1 1.88913 0.00070 0.00085 0.00273 0.00353 1.89266 A2 1.84871 -0.00006 -0.00062 0.00145 0.00083 1.84954 A3 1.86485 -0.00036 -0.00149 -0.00014 -0.00160 1.86325 A4 1.97594 -0.00014 0.00088 -0.00107 -0.00017 1.97577 A5 1.98174 -0.00015 0.00007 -0.00089 -0.00082 1.98092 A6 1.89548 0.00001 0.00012 -0.00180 -0.00169 1.89380 A7 1.93887 -0.00002 0.00005 -0.00090 -0.00083 1.93804 A8 1.90995 0.00028 -0.00039 0.00190 0.00148 1.91143 A9 1.92898 -0.00006 -0.00223 0.00094 -0.00129 1.92769 A10 1.91128 -0.00044 0.00034 -0.00329 -0.00297 1.90831 A11 1.93232 -0.00008 -0.00099 -0.00046 -0.00145 1.93087 A12 1.83977 0.00034 0.00338 0.00194 0.00535 1.84513 A13 1.89039 0.00078 -0.00004 0.00253 0.00248 1.89286 A14 1.85782 -0.00032 -0.00064 0.00046 -0.00018 1.85763 A15 1.86152 -0.00052 -0.00227 -0.00026 -0.00252 1.85900 A16 1.97829 -0.00014 0.00196 -0.00120 0.00078 1.97907 A17 1.97604 0.00009 0.00037 -0.00017 0.00019 1.97623 A18 1.89253 0.00008 0.00026 -0.00122 -0.00096 1.89157 A19 1.91379 -0.00054 0.00002 0.00040 0.00040 1.91419 A20 1.92162 0.00005 -0.00054 0.00053 0.00000 1.92162 A21 1.91368 0.00039 -0.00056 0.00111 0.00055 1.91423 A22 1.91537 0.00025 0.00005 0.00043 0.00049 1.91586 A23 1.93158 -0.00006 0.00054 -0.00216 -0.00162 1.92996 A24 1.86740 -0.00008 0.00049 -0.00032 0.00017 1.86757 A25 1.91181 -0.00021 -0.00077 -0.00087 -0.00165 1.91016 A26 1.91084 -0.00028 0.00059 -0.00165 -0.00105 1.90979 A27 1.91444 0.00030 0.00090 0.00154 0.00244 1.91688 A28 1.90281 -0.00012 -0.00168 -0.00081 -0.00252 1.90029 A29 1.91583 0.00013 -0.00016 0.00127 0.00113 1.91695 A30 1.90803 0.00017 0.00110 0.00050 0.00161 1.90964 A31 1.91427 -0.00042 -0.00077 0.00042 -0.00035 1.91392 A32 1.91456 0.00022 -0.00013 0.00089 0.00075 1.91532 A33 1.91863 0.00025 -0.00043 0.00117 0.00075 1.91938 A34 1.92244 0.00009 0.00063 -0.00052 0.00013 1.92257 A35 1.92596 -0.00008 -0.00009 -0.00161 -0.00172 1.92425 A36 1.86752 -0.00004 0.00082 -0.00036 0.00046 1.86798 A37 1.91342 -0.00010 -0.00053 0.00198 0.00132 1.91474 A38 1.96629 -0.00015 0.00140 -0.00182 -0.00040 1.96590 A39 1.96322 0.00025 -0.00127 0.00133 0.00012 1.96335 A40 1.88345 0.00027 0.00069 -0.00155 -0.00081 1.88263 A41 1.88402 -0.00037 -0.00133 -0.00041 -0.00169 1.88233 A42 1.84955 0.00010 0.00102 0.00033 0.00133 1.85088 A43 1.91378 0.00043 0.00202 0.00019 0.00222 1.91601 A44 2.04819 0.00059 0.00165 0.00073 0.00270 2.05090 A45 2.32069 -0.00099 -0.00385 -0.00088 -0.00441 2.31628 D1 -1.11043 0.00004 0.00024 0.00644 0.00669 -1.10375 D2 1.00206 -0.00034 0.00045 0.00301 0.00342 1.00547 D3 3.02062 0.00020 0.00304 0.00700 0.01003 3.03065 D4 1.01376 0.00022 0.00139 0.00747 0.00887 1.02263 D5 3.12625 -0.00016 0.00160 0.00403 0.00560 3.13185 D6 -1.13838 0.00038 0.00419 0.00802 0.01221 -1.12616 D7 3.03239 0.00004 0.00055 0.00603 0.00659 3.03898 D8 -1.13831 -0.00035 0.00076 0.00260 0.00332 -1.13498 D9 0.88025 0.00019 0.00335 0.00659 0.00994 0.89019 D10 0.07184 0.00002 0.00081 -0.01009 -0.00930 0.06254 D11 2.18548 0.00001 0.00102 -0.00989 -0.00888 2.17659 D12 -2.04876 0.00024 0.00169 -0.00911 -0.00743 -2.05619 D13 -1.97204 -0.00027 0.00050 -0.01303 -0.01253 -1.98458 D14 0.14159 -0.00028 0.00072 -0.01283 -0.01211 0.12948 D15 2.19054 -0.00006 0.00139 -0.01205 -0.01066 2.17988 D16 2.13928 -0.00005 -0.00044 -0.00897 -0.00942 2.12986 D17 -2.03027 -0.00007 -0.00023 -0.00877 -0.00901 -2.03927 D18 0.01868 0.00016 0.00044 -0.00799 -0.00755 0.01113 D19 1.02208 -0.00004 -0.00387 0.00756 0.00370 1.02577 D20 -1.11078 -0.00011 -0.00582 0.00732 0.00148 -1.10930 D21 -3.12879 0.00020 -0.00475 0.00862 0.00385 -3.12494 D22 -1.08963 -0.00008 -0.00365 0.00795 0.00435 -1.08528 D23 3.06070 -0.00015 -0.00560 0.00771 0.00214 3.06283 D24 1.04269 0.00016 -0.00453 0.00901 0.00450 1.04719 D25 -3.11089 -0.00019 -0.00739 0.00780 0.00044 -3.11045 D26 1.03943 -0.00026 -0.00934 0.00756 -0.00177 1.03766 D27 -0.97858 0.00005 -0.00827 0.00886 0.00059 -0.97798 D28 -1.10693 0.00060 0.00049 0.01236 0.01285 -1.09409 D29 2.06491 -0.00024 -0.03129 0.01116 -0.02004 2.04488 D30 1.02220 0.00047 0.00054 0.01036 0.01087 1.03307 D31 -2.08914 -0.00037 -0.03124 0.00916 -0.02201 -2.11115 D32 3.10153 0.00035 0.00143 0.00922 0.01062 3.11215 D33 -0.00981 -0.00049 -0.03034 0.00802 -0.02226 -0.03207 D34 0.07563 0.00000 0.00421 -0.01296 -0.00875 0.06688 D35 -2.03342 0.00000 0.00448 -0.01409 -0.00962 -2.04304 D36 2.19972 -0.00017 0.00453 -0.01468 -0.01015 2.18957 D37 2.13305 0.00002 0.00458 -0.01144 -0.00686 2.12619 D38 0.02399 0.00003 0.00485 -0.01257 -0.00772 0.01627 D39 -2.02605 -0.00014 0.00490 -0.01316 -0.00825 -2.03431 D40 -1.98503 0.00008 0.00683 -0.01421 -0.00737 -1.99240 D41 2.18910 0.00008 0.00710 -0.01534 -0.00824 2.18087 D42 0.13906 -0.00008 0.00715 -0.01592 -0.00877 0.13029 D43 -1.08281 0.00036 -0.00400 0.01095 0.00695 -1.07586 D44 1.00285 -0.00008 -0.00616 0.00842 0.00224 1.00509 D45 3.09652 0.00014 -0.00389 0.00897 0.00506 3.10159 D46 1.03002 0.00024 -0.00463 0.01213 0.00751 1.03753 D47 3.11569 -0.00021 -0.00679 0.00960 0.00280 3.11849 D48 -1.07383 0.00002 -0.00451 0.01014 0.00563 -1.06820 D49 3.08706 0.00027 -0.00366 0.01070 0.00704 3.09410 D50 -1.11047 -0.00018 -0.00582 0.00817 0.00233 -1.10813 D51 0.98320 0.00005 -0.00355 0.00871 0.00516 0.98837 D52 0.99314 -0.00023 0.00026 0.00366 0.00392 0.99706 D53 -1.11574 -0.00029 0.00052 0.00262 0.00313 -1.11261 D54 3.10933 -0.00024 -0.00083 0.00436 0.00353 3.11286 D55 -1.09745 0.00032 0.00101 0.00670 0.00771 -1.08975 D56 3.07685 0.00026 0.00127 0.00565 0.00691 3.08376 D57 1.01874 0.00031 -0.00008 0.00739 0.00731 1.02605 D58 3.09615 0.00010 0.00079 0.00581 0.00660 3.10275 D59 0.98727 0.00004 0.00105 0.00477 0.00581 0.99308 D60 -1.07084 0.00009 -0.00030 0.00651 0.00621 -1.06463 D61 -1.08483 0.00051 0.00249 0.01049 0.01297 -1.07186 D62 3.10073 0.00034 0.00105 0.01227 0.01335 3.11408 D63 1.01152 0.00014 -0.00037 0.01219 0.01182 1.02334 D64 1.00637 0.00002 0.00089 0.00794 0.00882 1.01519 D65 -1.09126 -0.00016 -0.00054 0.00973 0.00920 -1.08206 D66 3.10271 -0.00036 -0.00196 0.00965 0.00767 3.11038 D67 3.10077 0.00021 0.00034 0.00930 0.00963 3.11040 D68 1.00314 0.00003 -0.00109 0.01109 0.01001 1.01316 D69 -1.08607 -0.00017 -0.00251 0.01101 0.00848 -1.07759 D70 0.06879 -0.00052 -0.00019 -0.01603 -0.01624 0.05255 D71 -3.10953 0.00055 0.03811 -0.01452 0.02366 -3.08587 D72 2.21619 -0.00059 0.00164 -0.01802 -0.01643 2.19976 D73 -0.96212 0.00047 0.03994 -0.01652 0.02347 -0.93866 D74 -2.07520 -0.00053 0.00252 -0.01863 -0.01613 -2.09133 D75 1.02966 0.00054 0.04082 -0.01712 0.02377 1.05343 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.023942 0.001800 NO RMS Displacement 0.006466 0.001200 NO Predicted change in Energy=-1.084440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005450 -0.012837 -0.069464 2 7 0 0.024545 0.010838 1.457483 3 6 0 1.456482 -0.046045 1.977803 4 6 0 2.233367 1.166822 1.408738 5 6 0 1.275093 2.062596 0.595559 6 6 0 0.705437 1.259398 -0.593190 7 1 0 1.510269 0.977475 -1.277629 8 1 0 0.001120 1.873554 -1.162460 9 6 0 0.108159 2.515848 1.496553 10 6 0 -0.660971 1.314981 1.972288 11 8 0 -1.642172 1.195817 2.629869 12 1 0 -0.593390 3.180743 0.976621 13 1 0 0.450993 3.068631 2.381992 14 1 0 1.811494 2.940413 0.226859 15 1 0 3.050828 0.822853 0.768676 16 1 0 2.685386 1.732337 2.228750 17 1 0 1.862681 -1.009016 1.660190 18 1 0 1.390969 -0.042626 3.068303 19 1 0 -0.530097 -0.764224 1.839194 20 1 0 0.494410 -0.938001 -0.365623 21 1 0 -1.055297 -0.076909 -0.362746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.527425 0.000000 3 C 2.515880 1.524603 0.000000 4 C 2.930696 2.493506 1.548687 0.000000 5 C 2.527740 2.552743 2.527819 1.543360 0.000000 6 C 1.548623 2.495551 2.979640 2.520090 1.543618 7 H 2.176646 3.259233 3.412964 2.788421 2.177528 8 H 2.180174 3.214710 3.957801 3.477564 2.179306 9 C 2.976502 2.506710 2.934770 2.518748 1.542388 10 C 2.522213 1.560687 2.517148 2.952411 2.490512 11 O 3.380252 2.357246 3.401334 4.063472 3.660623 12 H 3.411586 3.265175 3.951772 3.497593 2.210585 13 H 3.964016 3.222836 3.297815 2.782257 2.209658 14 H 3.480055 3.645550 3.480054 2.172657 1.092808 15 H 3.277452 3.208148 2.181493 1.093726 2.172594 16 H 3.945633 3.261669 2.176194 1.093868 2.182959 17 H 2.733860 2.111857 1.092332 2.221465 3.303559 18 H 3.434597 2.112987 1.092472 2.219585 3.249593 19 H 2.117265 1.026670 2.116953 3.398671 3.577185 20 H 1.092473 2.108266 2.685668 3.256164 3.246062 21 H 1.091924 2.118252 3.433389 3.937046 3.305533 6 7 8 9 10 6 C 0.000000 7 H 1.093477 0.000000 8 H 1.094221 1.758907 0.000000 9 C 2.510465 3.468226 2.737581 0.000000 10 C 2.907204 3.923028 3.252231 1.503318 0.000000 11 O 3.987910 5.025346 4.188257 2.467904 1.187169 12 H 2.800504 3.789645 2.576402 1.097536 2.115889 13 H 3.491385 4.346012 3.767457 1.098683 2.116509 14 H 2.172936 2.491454 2.519097 2.166502 3.435351 15 H 2.747017 2.566046 3.759518 3.472079 3.932979 16 H 3.479541 3.774309 4.327300 2.791433 3.382021 17 H 3.400387 3.563863 4.443194 3.940785 3.444879 18 H 3.946106 4.465643 4.847967 3.265239 2.693475 19 H 3.396775 4.112322 4.031128 3.359114 2.087567 20 H 2.219208 2.352185 2.963634 3.942837 3.446253 21 H 2.222388 2.920764 2.357937 3.396030 2.746859 11 12 13 14 15 11 O 0.000000 12 H 2.788030 0.000000 13 H 2.819613 1.754529 0.000000 14 H 4.554766 2.530488 2.551862 0.000000 15 H 5.062350 4.345481 3.795450 2.512682 0.000000 16 H 4.379100 3.796851 2.608003 2.496138 1.758557 17 H 4.252713 4.904450 4.375050 4.201791 2.358439 18 H 3.305436 4.324687 3.321822 4.141156 2.965210 19 H 2.388229 4.038664 3.993488 4.669798 4.060523 20 H 4.253367 4.466428 4.858433 4.138580 3.304922 21 H 3.304543 3.552402 4.438121 4.203613 4.353154 16 17 18 19 20 16 H 0.000000 17 H 2.918067 0.000000 18 H 2.351778 1.771780 0.000000 19 H 4.089487 2.411919 2.392051 0.000000 20 H 4.319936 2.445634 3.660241 2.437423 0.000000 21 H 4.897135 3.670925 4.213964 2.365751 1.772873 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401335 -1.017621 1.283391 2 7 0 0.449053 -1.029992 0.014646 3 6 0 -0.427855 -1.076625 -1.231657 4 6 0 -1.357930 0.161649 -1.223246 5 6 0 -1.014456 1.061329 -0.017193 6 6 0 -1.249786 0.277867 1.291839 7 1 0 -2.308696 0.025167 1.394522 8 1 0 -0.982253 0.894233 2.155459 9 6 0 0.469730 1.474377 -0.091657 10 6 0 1.340329 0.250453 -0.028155 11 8 0 2.517679 0.100081 -0.003544 12 1 0 0.764599 2.140325 0.729411 13 1 0 0.710562 2.011188 -1.019525 14 1 0 -1.641686 1.956092 -0.031652 15 1 0 -2.403432 -0.153933 -1.163513 16 1 0 -1.243688 0.714479 -2.160195 17 1 0 -0.968247 -2.025175 -1.193994 18 1 0 0.250341 -1.100320 -2.087801 19 1 0 1.101421 -1.822643 0.027812 20 1 0 -1.005179 -1.927410 1.249406 21 1 0 0.289265 -1.091274 2.125973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3748236 1.6380197 1.5957915 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.0507522420 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.15D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006359 -0.001343 -0.001401 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705788827 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0097 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100913 -0.000049599 0.002255995 2 7 0.000075479 0.000008027 -0.000819459 3 6 -0.001582984 0.000161735 -0.000320449 4 6 0.000416150 0.000172591 -0.000041302 5 6 0.000075505 0.000204202 -0.000231214 6 6 0.000143453 0.000225604 -0.000414089 7 1 0.000014528 -0.000024288 0.000109687 8 1 0.000021547 -0.000067665 0.000009109 9 6 0.000235042 0.000317465 0.000358633 10 6 0.000067254 -0.000946845 -0.000329088 11 8 0.000316154 0.000351877 -0.000040201 12 1 -0.000117352 -0.000129781 -0.000063851 13 1 -0.000034878 -0.000112148 -0.000079196 14 1 -0.000065053 -0.000074700 0.000015216 15 1 -0.000042574 -0.000081839 0.000130021 16 1 -0.000096489 0.000046616 0.000004256 17 1 0.000071506 -0.000050064 -0.000028672 18 1 0.000108526 -0.000102594 0.000018726 19 1 0.000485488 0.000134091 -0.000228664 20 1 -0.000145210 -0.000083985 -0.000205144 21 1 -0.000047006 0.000101302 -0.000100313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255995 RMS 0.000418453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478528 RMS 0.000195764 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.31D-04 DEPred=-1.08D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 6.0867D-01 2.7217D-01 Trust test= 1.21D+00 RLast= 9.07D-02 DXMaxT set to 3.62D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00196 0.00579 0.00658 0.01630 0.02026 Eigenvalues --- 0.02259 0.03061 0.03532 0.03972 0.04241 Eigenvalues --- 0.04431 0.04484 0.04769 0.04790 0.04969 Eigenvalues --- 0.05303 0.05354 0.05723 0.06988 0.07397 Eigenvalues --- 0.07743 0.07777 0.07811 0.07863 0.08394 Eigenvalues --- 0.08588 0.08956 0.09127 0.09711 0.10137 Eigenvalues --- 0.11648 0.12924 0.16792 0.17888 0.18703 Eigenvalues --- 0.23870 0.25003 0.25104 0.26390 0.27215 Eigenvalues --- 0.27881 0.28951 0.31283 0.32646 0.33842 Eigenvalues --- 0.34016 0.34040 0.34051 0.34067 0.34107 Eigenvalues --- 0.34195 0.34197 0.34205 0.34281 0.34370 Eigenvalues --- 0.39961 1.00587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.26401127D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68705 -0.41915 -0.36468 0.09678 Iteration 1 RMS(Cart)= 0.01151228 RMS(Int)= 0.00007535 Iteration 2 RMS(Cart)= 0.00007975 RMS(Int)= 0.00003989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88641 -0.00148 -0.00568 -0.00321 -0.00889 2.87753 R2 2.92647 0.00036 0.00226 -0.00070 0.00154 2.92801 R3 2.06448 0.00007 0.00040 -0.00002 0.00038 2.06485 R4 2.06344 0.00006 0.00005 0.00031 0.00036 2.06379 R5 2.88108 -0.00102 -0.00448 -0.00142 -0.00590 2.87518 R6 2.94927 -0.00055 0.00228 -0.00150 0.00082 2.95009 R7 1.94013 -0.00045 -0.00068 -0.00017 -0.00085 1.93927 R8 2.92659 0.00030 0.00242 -0.00077 0.00166 2.92826 R9 2.06421 0.00008 0.00038 0.00006 0.00045 2.06465 R10 2.06447 0.00001 -0.00004 0.00013 0.00008 2.06456 R11 2.91653 -0.00006 -0.00016 0.00023 0.00008 2.91660 R12 2.06684 -0.00008 -0.00006 -0.00023 -0.00029 2.06656 R13 2.06711 -0.00001 -0.00007 0.00012 0.00005 2.06716 R14 2.91702 -0.00013 -0.00030 0.00031 -0.00002 2.91700 R15 2.91469 -0.00012 0.00003 0.00012 0.00012 2.91481 R16 2.06511 -0.00010 0.00014 -0.00045 -0.00032 2.06479 R17 2.06637 -0.00006 -0.00008 -0.00008 -0.00016 2.06621 R18 2.06778 -0.00005 -0.00007 -0.00009 -0.00016 2.06762 R19 2.84086 0.00005 0.00096 -0.00053 0.00044 2.84130 R20 2.07404 0.00003 0.00006 0.00026 0.00033 2.07437 R21 2.07621 -0.00013 -0.00035 -0.00030 -0.00064 2.07557 R22 2.24342 -0.00032 -0.00020 -0.00047 -0.00067 2.24275 A1 1.89266 0.00034 0.00194 0.00097 0.00287 1.89553 A2 1.84954 -0.00003 0.00092 0.00184 0.00276 1.85230 A3 1.86325 -0.00005 -0.00059 0.00215 0.00160 1.86484 A4 1.97577 -0.00012 -0.00035 -0.00127 -0.00163 1.97414 A5 1.98092 -0.00015 -0.00059 -0.00211 -0.00269 1.97823 A6 1.89380 0.00001 -0.00121 -0.00106 -0.00229 1.89151 A7 1.93804 0.00012 -0.00068 0.00212 0.00141 1.93945 A8 1.91143 0.00003 0.00072 -0.00031 0.00041 1.91184 A9 1.92769 -0.00005 0.00033 -0.00037 -0.00005 1.92764 A10 1.90831 -0.00013 -0.00185 -0.00074 -0.00258 1.90573 A11 1.93087 -0.00009 -0.00064 -0.00130 -0.00191 1.92896 A12 1.84513 0.00013 0.00224 0.00051 0.00273 1.84786 A13 1.89286 0.00028 0.00194 0.00097 0.00283 1.89569 A14 1.85763 -0.00005 0.00016 0.00038 0.00060 1.85824 A15 1.85900 -0.00005 -0.00070 0.00269 0.00198 1.86098 A16 1.97907 -0.00014 -0.00051 -0.00173 -0.00224 1.97683 A17 1.97623 -0.00005 0.00001 -0.00116 -0.00112 1.97511 A18 1.89157 0.00001 -0.00088 -0.00075 -0.00165 1.88992 A19 1.91419 -0.00025 0.00017 -0.00121 -0.00110 1.91309 A20 1.92162 -0.00005 0.00039 -0.00151 -0.00107 1.92055 A21 1.91423 0.00015 0.00067 -0.00024 0.00041 1.91464 A22 1.91586 0.00016 0.00041 0.00142 0.00181 1.91768 A23 1.92996 0.00001 -0.00155 0.00082 -0.00068 1.92928 A24 1.86757 -0.00002 -0.00008 0.00076 0.00067 1.86824 A25 1.91016 -0.00002 -0.00088 0.00089 -0.00001 1.91015 A26 1.90979 -0.00014 -0.00146 -0.00089 -0.00238 1.90741 A27 1.91688 0.00008 0.00133 -0.00036 0.00099 1.91787 A28 1.90029 -0.00003 -0.00070 0.00125 0.00056 1.90085 A29 1.91695 0.00005 0.00103 -0.00056 0.00047 1.91743 A30 1.90964 0.00006 0.00065 -0.00032 0.00034 1.90998 A31 1.91392 -0.00027 0.00031 -0.00097 -0.00075 1.91318 A32 1.91532 0.00009 0.00051 -0.00019 0.00032 1.91564 A33 1.91938 0.00005 0.00080 -0.00147 -0.00061 1.91877 A34 1.92257 0.00007 -0.00032 0.00018 -0.00010 1.92247 A35 1.92425 0.00009 -0.00120 0.00175 0.00055 1.92480 A36 1.86798 -0.00002 -0.00010 0.00073 0.00062 1.86860 A37 1.91474 -0.00012 0.00117 -0.00048 0.00069 1.91543 A38 1.96590 0.00008 -0.00089 0.00054 -0.00031 1.96559 A39 1.96335 0.00003 0.00065 0.00053 0.00113 1.96448 A40 1.88263 -0.00009 -0.00131 -0.00090 -0.00224 1.88039 A41 1.88233 0.00005 -0.00020 -0.00055 -0.00072 1.88161 A42 1.85088 0.00004 0.00050 0.00079 0.00129 1.85217 A43 1.91601 0.00020 0.00057 0.00010 0.00056 1.91656 A44 2.05090 0.00025 0.00115 0.00072 0.00167 2.05256 A45 2.31628 -0.00045 -0.00121 -0.00082 -0.00223 2.31405 D1 -1.10375 0.00004 0.00425 0.00815 0.01241 -1.09133 D2 1.00547 -0.00003 0.00198 0.00837 0.01037 1.01585 D3 3.03065 0.00011 0.00531 0.00859 0.01390 3.04455 D4 1.02263 0.00007 0.00541 0.00821 0.01363 1.03625 D5 3.13185 0.00000 0.00314 0.00844 0.01159 -3.13975 D6 -1.12616 0.00014 0.00647 0.00866 0.01512 -1.11105 D7 3.03898 0.00005 0.00419 0.00885 0.01305 3.05204 D8 -1.13498 -0.00003 0.00193 0.00908 0.01101 -1.12397 D9 0.89019 0.00012 0.00525 0.00930 0.01454 0.90474 D10 0.06254 -0.00003 -0.00622 -0.01217 -0.01842 0.04412 D11 2.17659 -0.00005 -0.00610 -0.01268 -0.01881 2.15779 D12 -2.05619 0.00001 -0.00544 -0.01278 -0.01823 -2.07442 D13 -1.98458 -0.00014 -0.00842 -0.01433 -0.02275 -2.00732 D14 0.12948 -0.00017 -0.00830 -0.01484 -0.02314 0.10634 D15 2.17988 -0.00011 -0.00764 -0.01494 -0.02256 2.15732 D16 2.12986 0.00005 -0.00601 -0.01012 -0.01614 2.11371 D17 -2.03927 0.00003 -0.00588 -0.01063 -0.01653 -2.05581 D18 0.01113 0.00009 -0.00522 -0.01073 -0.01596 -0.00483 D19 1.02577 -0.00002 0.00421 0.00485 0.00904 1.03481 D20 -1.10930 0.00002 0.00364 0.00614 0.00978 -1.09952 D21 -3.12494 0.00005 0.00490 0.00556 0.01045 -3.11449 D22 -1.08528 -0.00004 0.00497 0.00437 0.00932 -1.07596 D23 3.06283 0.00000 0.00440 0.00567 0.01006 3.07289 D24 1.04719 0.00003 0.00566 0.00508 0.01073 1.05792 D25 -3.11045 -0.00007 0.00370 0.00494 0.00862 -3.10184 D26 1.03766 -0.00003 0.00314 0.00624 0.00936 1.04702 D27 -0.97798 0.00000 0.00440 0.00565 0.01003 -0.96795 D28 -1.09409 0.00000 0.00681 0.00423 0.01108 -1.08301 D29 2.04488 0.00002 0.00591 0.00486 0.01069 2.05556 D30 1.03307 0.00007 0.00525 0.00618 0.01145 1.04452 D31 -2.11115 0.00010 0.00434 0.00681 0.01105 -2.10010 D32 3.11215 -0.00003 0.00482 0.00455 0.00939 3.12154 D33 -0.03207 0.00000 0.00391 0.00518 0.00899 -0.02308 D34 0.06688 0.00002 -0.00758 -0.00926 -0.01689 0.05000 D35 -2.04304 0.00001 -0.00844 -0.00929 -0.01775 -2.06079 D36 2.18957 -0.00003 -0.00896 -0.00918 -0.01818 2.17140 D37 2.12619 0.00005 -0.00640 -0.00919 -0.01562 2.11057 D38 0.01627 0.00004 -0.00725 -0.00921 -0.01648 -0.00021 D39 -2.03431 0.00000 -0.00778 -0.00910 -0.01691 -2.05121 D40 -1.99240 -0.00008 -0.00800 -0.01254 -0.02056 -2.01296 D41 2.18087 -0.00009 -0.00886 -0.01257 -0.02142 2.15944 D42 0.13029 -0.00013 -0.00939 -0.01246 -0.02185 0.10844 D43 -1.07586 0.00016 0.00667 0.00540 0.01204 -1.06383 D44 1.00509 0.00003 0.00441 0.00692 0.01129 1.01638 D45 3.10159 0.00006 0.00513 0.00575 0.01084 3.11243 D46 1.03753 0.00005 0.00751 0.00367 0.01116 1.04869 D47 3.11849 -0.00008 0.00525 0.00518 0.01041 3.12890 D48 -1.06820 -0.00005 0.00597 0.00402 0.00997 -1.05824 D49 3.09410 0.00014 0.00672 0.00597 0.01268 3.10678 D50 -1.10813 0.00000 0.00447 0.00748 0.01193 -1.09620 D51 0.98837 0.00003 0.00518 0.00632 0.01149 0.99985 D52 0.99706 -0.00008 0.00217 0.00786 0.00997 1.00703 D53 -1.11261 -0.00006 0.00154 0.00860 0.01011 -1.10250 D54 3.11286 -0.00014 0.00259 0.00653 0.00908 3.12194 D55 -1.08975 0.00012 0.00488 0.00767 0.01253 -1.07722 D56 3.08376 0.00014 0.00425 0.00841 0.01267 3.09643 D57 1.02605 0.00006 0.00530 0.00634 0.01164 1.03769 D58 3.10275 0.00004 0.00390 0.00763 0.01148 3.11423 D59 0.99308 0.00005 0.00326 0.00837 0.01162 1.00470 D60 -1.06463 -0.00002 0.00432 0.00630 0.01059 -1.05404 D61 -1.07186 0.00000 0.00607 0.00376 0.00981 -1.06205 D62 3.11408 0.00013 0.00751 0.00487 0.01237 3.12646 D63 1.02334 0.00001 0.00704 0.00308 0.01011 1.03344 D64 1.01519 -0.00012 0.00372 0.00505 0.00873 1.02391 D65 -1.08206 0.00001 0.00516 0.00617 0.01129 -1.07077 D66 3.11038 -0.00012 0.00468 0.00437 0.00902 3.11940 D67 3.11040 -0.00004 0.00494 0.00494 0.00985 3.12025 D68 1.01316 0.00009 0.00638 0.00605 0.01241 1.02557 D69 -1.07759 -0.00004 0.00590 0.00426 0.01015 -1.06744 D70 0.05255 0.00000 -0.00868 -0.00880 -0.01752 0.03503 D71 -3.08587 -0.00004 -0.00740 -0.00956 -0.01706 -3.10292 D72 2.19976 -0.00003 -0.00989 -0.00900 -0.01890 2.18086 D73 -0.93866 -0.00006 -0.00860 -0.00977 -0.01843 -0.95709 D74 -2.09133 0.00000 -0.01006 -0.00880 -0.01887 -2.11021 D75 1.05343 -0.00004 -0.00878 -0.00957 -0.01841 1.03502 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.041120 0.001800 NO RMS Displacement 0.011513 0.001200 NO Predicted change in Energy=-2.528121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012392 -0.008765 -0.065686 2 7 0 0.025241 0.009815 1.456457 3 6 0 1.456119 -0.049111 1.970287 4 6 0 2.231870 1.171822 1.414688 5 6 0 1.275764 2.063515 0.594427 6 6 0 0.711702 1.255274 -0.593559 7 1 0 1.520893 0.963019 -1.268321 8 1 0 0.015915 1.868973 -1.173555 9 6 0 0.105603 2.516029 1.491706 10 6 0 -0.654592 1.314098 1.979693 11 8 0 -1.626078 1.196535 2.651199 12 1 0 -0.602680 3.168435 0.964766 13 1 0 0.443114 3.080034 2.371674 14 1 0 1.811330 2.941408 0.225191 15 1 0 3.058988 0.834743 0.783692 16 1 0 2.669796 1.738016 2.241885 17 1 0 1.864769 -1.006908 1.639629 18 1 0 1.396339 -0.060204 3.061109 19 1 0 -0.526353 -0.766810 1.838192 20 1 0 0.472650 -0.939396 -0.369978 21 1 0 -1.064141 -0.057872 -0.355728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.522722 0.000000 3 C 2.510645 1.521481 0.000000 4 C 2.936326 2.494236 1.549567 0.000000 5 C 2.527734 2.554327 2.527589 1.543400 0.000000 6 C 1.549438 2.494988 2.971344 2.520106 1.543610 7 H 2.177535 3.251152 3.393698 2.783456 2.177387 8 H 2.180384 3.220795 3.954361 3.477855 2.179639 9 C 2.968834 2.507750 2.938176 2.516711 1.542451 10 C 2.519120 1.561123 2.512673 2.944679 2.491357 11 O 3.382041 2.358510 3.393407 4.051337 3.660963 12 H 3.391884 3.257749 3.949978 3.496222 2.210555 13 H 3.960920 3.230864 3.313433 2.785093 2.210254 14 H 3.480530 3.646967 3.480623 2.173290 1.092640 15 H 3.296412 3.215080 2.181375 1.093574 2.173842 16 H 3.945917 3.255341 2.177292 1.093896 2.182519 17 H 2.725458 2.109772 1.092568 2.220862 3.296493 18 H 3.429872 2.111805 1.092515 2.219617 3.257183 19 H 2.112709 1.026218 2.112519 3.397859 3.578451 20 H 1.092672 2.106428 2.690103 3.276756 3.254618 21 H 1.092113 2.115502 3.429596 3.938300 3.298216 6 7 8 9 10 6 C 0.000000 7 H 1.093393 0.000000 8 H 1.094139 1.759173 0.000000 9 C 2.511014 3.468809 2.744147 0.000000 10 C 2.914077 3.924995 3.271152 1.503551 0.000000 11 O 3.999641 5.031958 4.216286 2.466619 1.186814 12 H 2.795740 3.789473 2.577534 1.097708 2.114553 13 H 3.492062 4.346599 3.770652 1.098344 2.115924 14 H 2.173150 2.495787 2.515973 2.166683 3.436158 15 H 2.753801 2.567674 3.763076 3.471382 3.930761 16 H 3.479499 3.773877 4.327293 2.782654 3.361548 17 H 3.381443 3.529169 4.427522 3.940512 3.442368 18 H 3.944086 4.450446 4.853831 3.281159 2.695272 19 H 3.396324 4.102919 4.038815 3.361020 2.089653 20 H 2.218943 2.350535 2.956565 3.942150 3.445267 21 H 2.221381 2.925311 2.355439 3.377318 2.739383 11 12 13 14 15 11 O 0.000000 12 H 2.789228 0.000000 13 H 2.811985 1.755246 0.000000 14 H 4.554764 2.534948 2.549240 0.000000 15 H 5.056513 4.345886 3.795500 2.511296 0.000000 16 H 4.349170 3.792919 2.603070 2.500434 1.758891 17 H 4.250230 4.896656 4.388632 4.194364 2.355943 18 H 3.298852 4.337608 3.353365 4.150220 2.958372 19 H 2.392719 4.031731 4.002834 4.670911 4.065909 20 H 4.253748 4.451084 4.865526 4.148123 3.341806 21 H 3.306194 3.516491 4.422329 4.195412 4.369809 16 17 18 19 20 16 H 0.000000 17 H 2.923249 0.000000 18 H 2.350833 1.770955 0.000000 19 H 4.080746 2.411335 2.385700 0.000000 20 H 4.337950 2.445623 3.660401 2.429775 0.000000 21 H 4.890306 3.668873 4.210551 2.367507 1.771726 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405051 -1.031190 1.269616 2 7 0 0.449033 -1.030778 0.008972 3 6 0 -0.418102 -1.063815 -1.240784 4 6 0 -1.340697 0.181155 -1.235738 5 6 0 -1.016492 1.061222 -0.009990 6 6 0 -1.268410 0.255359 1.282238 7 1 0 -2.326203 -0.010112 1.360379 8 1 0 -1.023543 0.860398 2.160366 9 6 0 0.468341 1.475976 -0.059023 10 6 0 1.339491 0.251197 -0.018025 11 8 0 2.516930 0.103366 -0.000425 12 1 0 0.755188 2.118764 0.783299 13 1 0 0.719385 2.036419 -0.969649 14 1 0 -1.644210 1.955519 -0.018074 15 1 0 -2.388799 -0.129268 -1.203764 16 1 0 -1.201947 0.746711 -2.161753 17 1 0 -0.967187 -2.007943 -1.211932 18 1 0 0.263916 -1.089877 -2.093873 19 1 0 1.099646 -1.824358 0.016496 20 1 0 -1.000275 -1.946766 1.232701 21 1 0 0.280869 -1.100391 2.116631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3761746 1.6394930 1.5962821 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.1952012885 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.15D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006514 0.003653 -0.000592 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705825160 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011538 -0.000122183 -0.000007358 2 7 -0.000335881 0.000513521 0.000176008 3 6 0.000271895 -0.000105423 0.000231359 4 6 -0.000006234 0.000062050 -0.000012994 5 6 -0.000033675 0.000050760 -0.000122364 6 6 0.000056763 0.000106447 -0.000028812 7 1 0.000068067 0.000021310 0.000083359 8 1 0.000028461 -0.000089495 -0.000011038 9 6 0.000133733 0.000047148 0.000160093 10 6 0.000059976 -0.000463092 -0.000613818 11 8 -0.000030212 -0.000027968 0.000231064 12 1 -0.000000447 -0.000002071 -0.000017331 13 1 0.000013662 0.000008073 -0.000047305 14 1 0.000012722 -0.000001212 -0.000001483 15 1 -0.000006325 -0.000048511 0.000048879 16 1 -0.000056164 0.000014563 -0.000026511 17 1 -0.000036717 0.000007914 -0.000051071 18 1 -0.000013770 -0.000067158 -0.000011518 19 1 0.000043287 0.000055710 0.000008969 20 1 -0.000127367 -0.000035589 -0.000053596 21 1 -0.000053312 0.000075204 0.000065467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613818 RMS 0.000147723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480015 RMS 0.000058502 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.63D-05 DEPred=-2.53D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 6.0867D-01 3.6703D-01 Trust test= 1.44D+00 RLast= 1.22D-01 DXMaxT set to 3.67D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00117 0.00588 0.00664 0.01615 0.02009 Eigenvalues --- 0.02239 0.03054 0.03531 0.03937 0.04232 Eigenvalues --- 0.04424 0.04463 0.04792 0.04884 0.05001 Eigenvalues --- 0.05306 0.05352 0.05756 0.06974 0.07383 Eigenvalues --- 0.07762 0.07801 0.07848 0.07868 0.08441 Eigenvalues --- 0.08771 0.09087 0.09168 0.09715 0.10097 Eigenvalues --- 0.11635 0.12911 0.16673 0.17882 0.18663 Eigenvalues --- 0.23882 0.25002 0.26324 0.27145 0.27363 Eigenvalues --- 0.28710 0.29153 0.31531 0.33807 0.33964 Eigenvalues --- 0.34034 0.34053 0.34065 0.34096 0.34194 Eigenvalues --- 0.34200 0.34206 0.34273 0.34302 0.36344 Eigenvalues --- 0.40063 1.00764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.55503213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34692 -0.33606 0.01353 -0.03367 0.00929 Iteration 1 RMS(Cart)= 0.00964438 RMS(Int)= 0.00004816 Iteration 2 RMS(Cart)= 0.00005568 RMS(Int)= 0.00001777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87753 0.00002 -0.00328 -0.00005 -0.00333 2.87420 R2 2.92801 0.00009 0.00058 0.00055 0.00113 2.92914 R3 2.06485 -0.00001 0.00014 -0.00002 0.00013 2.06498 R4 2.06379 0.00003 0.00012 0.00009 0.00021 2.06401 R5 2.87518 0.00023 -0.00214 0.00077 -0.00136 2.87382 R6 2.95009 -0.00048 0.00077 -0.00031 0.00046 2.95056 R7 1.93927 -0.00006 -0.00027 0.00018 -0.00009 1.93918 R8 2.92826 0.00005 0.00062 0.00035 0.00098 2.92924 R9 2.06465 0.00000 0.00017 0.00001 0.00017 2.06483 R10 2.06456 -0.00001 0.00003 -0.00006 -0.00004 2.06452 R11 2.91660 0.00002 -0.00002 0.00000 -0.00002 2.91658 R12 2.06656 -0.00002 -0.00009 -0.00001 -0.00010 2.06645 R13 2.06716 -0.00003 0.00002 -0.00009 -0.00007 2.06709 R14 2.91700 -0.00007 0.00002 -0.00024 -0.00022 2.91678 R15 2.91481 -0.00005 0.00002 0.00000 0.00002 2.91483 R16 2.06479 0.00001 -0.00009 0.00010 0.00001 2.06480 R17 2.06621 -0.00001 -0.00005 0.00001 -0.00004 2.06617 R18 2.06762 -0.00006 -0.00005 -0.00017 -0.00022 2.06741 R19 2.84130 0.00009 0.00013 0.00025 0.00038 2.84168 R20 2.07437 0.00001 0.00012 0.00011 0.00023 2.07460 R21 2.07557 -0.00003 -0.00022 -0.00010 -0.00032 2.07524 R22 2.24275 0.00016 -0.00027 0.00014 -0.00014 2.24262 A1 1.89553 -0.00003 0.00099 -0.00024 0.00067 1.89620 A2 1.85230 0.00002 0.00100 0.00091 0.00193 1.85422 A3 1.86484 -0.00001 0.00058 -0.00086 -0.00024 1.86460 A4 1.97414 0.00003 -0.00059 0.00056 -0.00001 1.97413 A5 1.97823 0.00001 -0.00094 -0.00016 -0.00108 1.97715 A6 1.89151 -0.00002 -0.00082 -0.00022 -0.00105 1.89046 A7 1.93945 0.00003 0.00047 0.00072 0.00118 1.94063 A8 1.91184 -0.00001 0.00013 -0.00038 -0.00025 1.91158 A9 1.92764 0.00000 0.00008 0.00016 0.00024 1.92789 A10 1.90573 0.00004 -0.00091 0.00045 -0.00046 1.90528 A11 1.92896 -0.00003 -0.00065 -0.00020 -0.00083 1.92813 A12 1.84786 -0.00002 0.00088 -0.00083 0.00005 1.84791 A13 1.89569 -0.00009 0.00103 -0.00038 0.00059 1.89628 A14 1.85824 0.00004 0.00023 -0.00039 -0.00013 1.85811 A15 1.86098 0.00000 0.00075 -0.00015 0.00062 1.86160 A16 1.97683 0.00002 -0.00086 0.00008 -0.00077 1.97606 A17 1.97511 0.00005 -0.00040 0.00056 0.00018 1.97529 A18 1.88992 -0.00002 -0.00060 0.00020 -0.00042 1.88951 A19 1.91309 0.00005 -0.00039 0.00040 -0.00006 1.91303 A20 1.92055 -0.00003 -0.00034 -0.00048 -0.00079 1.91976 A21 1.91464 -0.00001 0.00018 0.00040 0.00059 1.91523 A22 1.91768 0.00000 0.00064 0.00010 0.00076 1.91844 A23 1.92928 -0.00003 -0.00030 -0.00045 -0.00072 1.92856 A24 1.86824 0.00002 0.00022 0.00002 0.00022 1.86846 A25 1.91015 0.00004 0.00000 -0.00036 -0.00038 1.90977 A26 1.90741 -0.00005 -0.00091 -0.00048 -0.00139 1.90602 A27 1.91787 0.00000 0.00034 -0.00005 0.00030 1.91817 A28 1.90085 -0.00002 0.00026 0.00086 0.00112 1.90197 A29 1.91743 0.00000 0.00020 0.00008 0.00029 1.91771 A30 1.90998 0.00004 0.00010 -0.00004 0.00006 1.91005 A31 1.91318 0.00001 -0.00021 0.00032 0.00004 1.91322 A32 1.91564 0.00005 0.00012 0.00065 0.00078 1.91642 A33 1.91877 -0.00005 -0.00018 -0.00038 -0.00052 1.91825 A34 1.92247 -0.00004 -0.00007 -0.00100 -0.00104 1.92143 A35 1.92480 0.00003 0.00017 0.00032 0.00050 1.92531 A36 1.86860 0.00001 0.00018 0.00007 0.00024 1.86884 A37 1.91543 -0.00005 0.00028 0.00024 0.00046 1.91589 A38 1.96559 0.00002 -0.00017 -0.00019 -0.00033 1.96525 A39 1.96448 -0.00001 0.00044 -0.00019 0.00026 1.96474 A40 1.88039 -0.00001 -0.00086 0.00057 -0.00028 1.88011 A41 1.88161 0.00005 -0.00018 -0.00017 -0.00033 1.88128 A42 1.85217 0.00000 0.00043 -0.00024 0.00018 1.85235 A43 1.91656 0.00009 0.00013 -0.00015 -0.00007 1.91649 A44 2.05256 -0.00007 0.00055 -0.00037 0.00020 2.05276 A45 2.31405 -0.00002 -0.00066 0.00052 -0.00012 2.31393 D1 -1.09133 -0.00001 0.00435 0.00592 0.01028 -1.08105 D2 1.01585 0.00005 0.00360 0.00670 0.01030 1.02614 D3 3.04455 0.00001 0.00479 0.00556 0.01035 3.05490 D4 1.03625 0.00002 0.00476 0.00698 0.01175 1.04800 D5 -3.13975 0.00007 0.00402 0.00776 0.01176 -3.12799 D6 -1.11105 0.00004 0.00521 0.00661 0.01182 -1.09923 D7 3.05204 0.00000 0.00457 0.00676 0.01134 3.06338 D8 -1.12397 0.00006 0.00383 0.00754 0.01136 -1.11261 D9 0.90474 0.00002 0.00501 0.00639 0.01141 0.91615 D10 0.04412 -0.00002 -0.00647 -0.01000 -0.01648 0.02764 D11 2.15779 -0.00004 -0.00662 -0.01062 -0.01725 2.14053 D12 -2.07442 -0.00002 -0.00643 -0.01037 -0.01680 -2.09122 D13 -2.00732 -0.00004 -0.00801 -0.01131 -0.01931 -2.02663 D14 0.10634 -0.00006 -0.00815 -0.01193 -0.02008 0.08626 D15 2.15732 -0.00004 -0.00797 -0.01167 -0.01963 2.13769 D16 2.11371 -0.00004 -0.00566 -0.01134 -0.01701 2.09671 D17 -2.05581 -0.00006 -0.00580 -0.01195 -0.01778 -2.07358 D18 -0.00483 -0.00005 -0.00562 -0.01170 -0.01732 -0.02215 D19 1.03481 0.00002 0.00332 0.00505 0.00836 1.04316 D20 -1.09952 0.00003 0.00364 0.00539 0.00902 -1.09050 D21 -3.11449 0.00003 0.00386 0.00542 0.00927 -3.10523 D22 -1.07596 0.00000 0.00346 0.00476 0.00823 -1.06774 D23 3.07289 0.00000 0.00378 0.00510 0.00889 3.08178 D24 1.05792 0.00001 0.00400 0.00513 0.00914 1.06706 D25 -3.10184 0.00002 0.00329 0.00561 0.00891 -3.09293 D26 1.04702 0.00002 0.00361 0.00596 0.00957 1.05659 D27 -0.96795 0.00003 0.00384 0.00598 0.00982 -0.95814 D28 -1.08301 -0.00005 0.00379 0.00354 0.00734 -1.07566 D29 2.05556 0.00003 0.00528 0.00372 0.00901 2.06458 D30 1.04452 0.00000 0.00387 0.00448 0.00835 1.05286 D31 -2.10010 0.00008 0.00537 0.00466 0.01002 -2.09009 D32 3.12154 -0.00003 0.00313 0.00403 0.00716 3.12870 D33 -0.02308 0.00005 0.00463 0.00420 0.00883 -0.01425 D34 0.05000 -0.00003 -0.00609 -0.00824 -0.01434 0.03566 D35 -2.06079 -0.00004 -0.00642 -0.00831 -0.01474 -2.07553 D36 2.17140 -0.00004 -0.00659 -0.00829 -0.01489 2.15650 D37 2.11057 -0.00004 -0.00564 -0.00893 -0.01457 2.09600 D38 -0.00021 -0.00005 -0.00597 -0.00900 -0.01498 -0.01519 D39 -2.05121 -0.00005 -0.00614 -0.00898 -0.01513 -2.06634 D40 -2.01296 0.00000 -0.00747 -0.00814 -0.01561 -2.02857 D41 2.15944 -0.00001 -0.00780 -0.00822 -0.01601 2.14343 D42 0.10844 -0.00001 -0.00797 -0.00820 -0.01617 0.09228 D43 -1.06383 0.00001 0.00442 0.00461 0.00903 -1.05480 D44 1.01638 -0.00002 0.00419 0.00516 0.00934 1.02571 D45 3.11243 -0.00001 0.00396 0.00478 0.00873 3.12116 D46 1.04869 0.00000 0.00416 0.00433 0.00850 1.05719 D47 3.12890 -0.00003 0.00394 0.00488 0.00880 3.13770 D48 -1.05824 -0.00002 0.00370 0.00450 0.00820 -1.05004 D49 3.10678 0.00000 0.00464 0.00415 0.00880 3.11558 D50 -1.09620 -0.00002 0.00442 0.00469 0.00910 -1.08709 D51 0.99985 -0.00001 0.00418 0.00431 0.00850 1.00835 D52 1.00703 0.00002 0.00345 0.00637 0.00979 1.01682 D53 -1.10250 -0.00002 0.00348 0.00598 0.00946 -1.09304 D54 3.12194 -0.00003 0.00320 0.00631 0.00949 3.13143 D55 -1.07722 0.00006 0.00439 0.00665 0.01103 -1.06619 D56 3.09643 0.00002 0.00443 0.00626 0.01070 3.10713 D57 1.03769 0.00002 0.00414 0.00659 0.01073 1.04842 D58 3.11423 0.00003 0.00399 0.00612 0.01010 3.12433 D59 1.00470 -0.00001 0.00403 0.00574 0.00977 1.01447 D60 -1.05404 -0.00001 0.00374 0.00606 0.00980 -1.04425 D61 -1.06205 -0.00003 0.00327 0.00397 0.00725 -1.05480 D62 3.12646 0.00000 0.00428 0.00321 0.00751 3.13396 D63 1.03344 0.00000 0.00353 0.00379 0.00732 1.04076 D64 1.02391 -0.00003 0.00289 0.00376 0.00663 1.03054 D65 -1.07077 0.00001 0.00390 0.00300 0.00689 -1.06388 D66 3.11940 0.00000 0.00314 0.00358 0.00670 3.12611 D67 3.12025 -0.00002 0.00336 0.00435 0.00770 3.12795 D68 1.02557 0.00001 0.00436 0.00359 0.00795 1.03352 D69 -1.06744 0.00001 0.00361 0.00417 0.00777 -1.05967 D70 0.03503 0.00004 -0.00601 -0.00708 -0.01310 0.02193 D71 -3.10292 -0.00005 -0.00781 -0.00729 -0.01511 -3.11803 D72 2.18086 0.00003 -0.00659 -0.00681 -0.01340 2.16746 D73 -0.95709 -0.00006 -0.00839 -0.00702 -0.01541 -0.97250 D74 -2.11021 0.00005 -0.00661 -0.00688 -0.01349 -2.12370 D75 1.03502 -0.00005 -0.00841 -0.00710 -0.01550 1.01952 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.037247 0.001800 NO RMS Displacement 0.009644 0.001200 NO Predicted change in Energy=-8.035005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018615 -0.005688 -0.064066 2 7 0 0.025888 0.009376 1.456167 3 6 0 1.457748 -0.051983 1.964812 4 6 0 2.230538 1.176085 1.419462 5 6 0 1.275670 2.064033 0.593735 6 6 0 0.717370 1.251407 -0.593831 7 1 0 1.531380 0.951165 -1.259189 8 1 0 0.029808 1.864650 -1.183814 9 6 0 0.102765 2.516050 1.487694 10 6 0 -0.650529 1.313408 1.985153 11 8 0 -1.613629 1.195300 2.668413 12 1 0 -0.609554 3.159947 0.955499 13 1 0 0.436497 3.088706 2.363291 14 1 0 1.810610 2.942183 0.224189 15 1 0 3.065217 0.845526 0.795098 16 1 0 2.657396 1.743256 2.251710 17 1 0 1.867310 -1.005428 1.622604 18 1 0 1.401945 -0.075162 3.055635 19 1 0 -0.524567 -0.767529 1.838850 20 1 0 0.452940 -0.941344 -0.374327 21 1 0 -1.072332 -0.041307 -0.349318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520959 0.000000 3 C 2.509608 1.520758 0.000000 4 C 2.942130 2.494602 1.550085 0.000000 5 C 2.528164 2.554869 2.527949 1.543389 0.000000 6 C 1.550036 2.494651 2.965407 2.519663 1.543493 7 H 2.178616 3.244477 3.377264 2.777514 2.176508 8 H 2.180446 3.226695 3.953017 3.477698 2.179818 9 C 2.963419 2.508051 2.942518 2.515468 1.542462 10 C 2.517663 1.561367 2.511880 2.939288 2.491931 11 O 3.384210 2.358807 3.388824 4.042013 3.661561 12 H 3.377864 3.252777 3.950816 3.495296 2.210423 13 H 3.959098 3.236317 3.326510 2.787026 2.210316 14 H 3.481249 3.647514 3.481280 2.173504 1.092645 15 H 3.312513 3.220819 2.181217 1.093521 2.174347 16 H 3.947487 3.250240 2.178153 1.093859 2.181959 17 H 2.720486 2.109114 1.092659 2.220856 3.290926 18 H 3.428608 2.111629 1.092496 2.220191 3.263901 19 H 2.111274 1.026172 2.111266 3.397665 3.578953 20 H 1.092739 2.106407 2.696697 3.295610 3.262869 21 H 1.092226 2.113867 3.428792 3.939490 3.291643 6 7 8 9 10 6 C 0.000000 7 H 1.093369 0.000000 8 H 1.094024 1.759220 0.000000 9 C 2.511934 3.469174 2.750745 0.000000 10 C 2.919958 3.926538 3.287716 1.503750 0.000000 11 O 4.009856 5.037533 4.241292 2.466675 1.186741 12 H 2.793507 3.790403 2.581325 1.097832 2.114610 13 H 3.492726 4.346287 3.774343 1.098172 2.115726 14 H 2.173259 2.498506 2.512928 2.166741 3.436729 15 H 2.757942 2.565913 3.764095 3.470800 3.929619 16 H 3.478897 3.771171 4.326867 2.776160 3.346369 17 H 3.365746 3.499405 4.414719 3.941145 3.442086 18 H 3.942973 4.437095 4.859893 3.295555 2.699391 19 H 3.396535 4.096178 4.046257 3.361361 2.089873 20 H 2.219518 2.351086 2.950917 3.942501 3.445097 21 H 2.221245 2.931242 2.354520 3.360884 2.731836 11 12 13 14 15 11 O 0.000000 12 H 2.793220 0.000000 13 H 2.807330 1.755329 0.000000 14 H 4.555353 2.537603 2.546647 0.000000 15 H 5.052053 4.345827 3.794898 2.509173 0.000000 16 H 4.326147 3.789478 2.599053 2.503061 1.758965 17 H 4.248983 4.891854 4.399747 4.188366 2.354947 18 H 3.295103 4.350016 3.379570 4.157940 2.953670 19 H 2.393100 4.026488 4.008645 4.671418 4.071598 20 H 4.253730 4.440487 4.871974 4.157316 3.374085 21 H 3.305889 3.487799 4.408151 4.188255 4.383545 16 17 18 19 20 16 H 0.000000 17 H 2.928357 0.000000 18 H 2.351403 1.770745 0.000000 19 H 4.074234 2.413386 2.381467 0.000000 20 H 4.354627 2.447914 3.662721 2.425672 0.000000 21 H 4.884760 3.668719 4.209145 2.369710 1.771199 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407580 -1.040555 1.261328 2 7 0 0.449512 -1.030638 0.004901 3 6 0 -0.411740 -1.055241 -1.248233 4 6 0 -1.327226 0.195615 -1.245117 5 6 0 -1.017901 1.060763 -0.005001 6 6 0 -1.283429 0.238252 1.273805 7 1 0 -2.340054 -0.037007 1.330665 8 1 0 -1.058638 0.835068 2.162719 9 6 0 0.467037 1.477045 -0.034275 10 6 0 1.339247 0.252336 -0.009756 11 8 0 2.516791 0.105282 0.001174 12 1 0 0.746539 2.103591 0.822786 13 1 0 0.725192 2.054885 -0.931737 14 1 0 -1.646261 1.954643 -0.008930 15 1 0 -2.377241 -0.109560 -1.233953 16 1 0 -1.170003 0.770680 -2.162236 17 1 0 -0.967333 -1.995781 -1.223679 18 1 0 0.273408 -1.084481 -2.098683 19 1 0 1.100612 -1.823787 0.008578 20 1 0 -0.994134 -1.961765 1.223852 21 1 0 0.276550 -1.103566 2.110417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3764868 1.6397291 1.5962107 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.2171944569 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.15D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004684 0.002777 -0.000506 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705838226 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021144 -0.000004035 -0.000782139 2 7 -0.000524842 0.000559959 0.000640545 3 6 0.000782719 -0.000073271 0.000284974 4 6 -0.000109735 -0.000035992 0.000027342 5 6 -0.000098761 -0.000083025 -0.000003774 6 6 -0.000018815 0.000008686 0.000081461 7 1 0.000058001 -0.000004070 0.000040862 8 1 -0.000012330 -0.000099545 -0.000041714 9 6 0.000008015 0.000003331 0.000076986 10 6 0.000221239 -0.000324305 -0.000584173 11 8 -0.000109344 -0.000067642 0.000199609 12 1 0.000020977 0.000023565 -0.000004724 13 1 0.000012944 0.000028241 -0.000015192 14 1 0.000019128 -0.000015435 -0.000000878 15 1 -0.000004119 -0.000050021 0.000023682 16 1 -0.000019427 -0.000005310 0.000010968 17 1 -0.000078296 0.000037206 -0.000064902 18 1 -0.000023687 -0.000023735 -0.000019555 19 1 -0.000032085 0.000046454 0.000026271 20 1 -0.000077287 0.000008174 0.000026462 21 1 -0.000035441 0.000070768 0.000077887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782719 RMS 0.000216969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530641 RMS 0.000088160 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.31D-05 DEPred=-8.04D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 6.1727D-01 3.0963D-01 Trust test= 1.63D+00 RLast= 1.03D-01 DXMaxT set to 3.67D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00067 0.00557 0.00662 0.01593 0.02010 Eigenvalues --- 0.02197 0.03068 0.03524 0.03942 0.04232 Eigenvalues --- 0.04425 0.04449 0.04796 0.04950 0.05039 Eigenvalues --- 0.05306 0.05363 0.05751 0.07026 0.07376 Eigenvalues --- 0.07766 0.07822 0.07866 0.07921 0.08446 Eigenvalues --- 0.08611 0.09141 0.09145 0.09806 0.10092 Eigenvalues --- 0.11719 0.13024 0.16049 0.17911 0.18673 Eigenvalues --- 0.23896 0.25010 0.26196 0.27109 0.27287 Eigenvalues --- 0.28241 0.29202 0.32234 0.33825 0.34004 Eigenvalues --- 0.34037 0.34055 0.34066 0.34112 0.34194 Eigenvalues --- 0.34203 0.34206 0.34275 0.34337 0.39087 Eigenvalues --- 0.46243 1.00998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.13030937D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88178 -2.29194 0.10211 0.13832 0.16973 Iteration 1 RMS(Cart)= 0.01310776 RMS(Int)= 0.00008829 Iteration 2 RMS(Cart)= 0.00010581 RMS(Int)= 0.00002353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87420 0.00053 -0.00001 0.00073 0.00074 2.87494 R2 2.92914 -0.00016 0.00077 -0.00067 0.00013 2.92928 R3 2.06498 -0.00005 -0.00009 -0.00008 -0.00017 2.06481 R4 2.06401 0.00001 0.00023 -0.00004 0.00019 2.06420 R5 2.87382 0.00053 0.00178 0.00023 0.00199 2.87581 R6 2.95056 -0.00048 -0.00355 0.00029 -0.00328 2.94728 R7 1.93918 -0.00001 -0.00003 -0.00005 -0.00008 1.93910 R8 2.92924 -0.00016 0.00028 -0.00050 -0.00024 2.92899 R9 2.06483 -0.00004 -0.00003 -0.00005 -0.00008 2.06475 R10 2.06452 -0.00002 -0.00009 -0.00011 -0.00020 2.06432 R11 2.91658 0.00008 0.00006 0.00010 0.00016 2.91675 R12 2.06645 0.00000 -0.00012 0.00004 -0.00007 2.06638 R13 2.06709 0.00000 -0.00018 0.00019 0.00001 2.06710 R14 2.91678 0.00002 -0.00031 0.00015 -0.00015 2.91663 R15 2.91483 -0.00001 0.00009 -0.00014 -0.00003 2.91480 R16 2.06480 0.00000 0.00000 -0.00002 -0.00002 2.06478 R17 2.06617 0.00002 -0.00005 0.00015 0.00010 2.06627 R18 2.06741 -0.00002 -0.00037 0.00014 -0.00023 2.06718 R19 2.84168 -0.00001 0.00043 -0.00038 0.00004 2.84171 R20 2.07460 0.00000 0.00016 0.00003 0.00019 2.07480 R21 2.07524 0.00001 -0.00025 0.00002 -0.00023 2.07501 R22 2.24262 0.00021 0.00035 0.00010 0.00044 2.24306 A1 1.89620 -0.00011 -0.00064 0.00036 -0.00034 1.89585 A2 1.85422 0.00001 0.00197 -0.00052 0.00148 1.85571 A3 1.86460 0.00001 -0.00142 -0.00035 -0.00178 1.86282 A4 1.97413 0.00005 0.00120 0.00006 0.00128 1.97541 A5 1.97715 0.00003 -0.00065 0.00000 -0.00062 1.97653 A6 1.89046 -0.00001 -0.00046 0.00039 -0.00007 1.89039 A7 1.94063 -0.00002 0.00188 -0.00099 0.00087 1.94150 A8 1.91158 -0.00003 -0.00153 -0.00037 -0.00192 1.90966 A9 1.92789 0.00001 -0.00009 0.00001 -0.00005 1.92784 A10 1.90528 0.00008 0.00145 0.00050 0.00198 1.90726 A11 1.92813 0.00000 -0.00086 0.00015 -0.00071 1.92742 A12 1.84791 -0.00004 -0.00100 0.00078 -0.00022 1.84769 A13 1.89628 -0.00016 -0.00072 0.00027 -0.00048 1.89580 A14 1.85811 0.00004 -0.00074 -0.00090 -0.00165 1.85646 A15 1.86160 0.00002 0.00004 -0.00001 0.00006 1.86166 A16 1.97606 0.00005 0.00009 -0.00007 0.00002 1.97608 A17 1.97529 0.00005 0.00095 0.00015 0.00112 1.97641 A18 1.88951 -0.00001 0.00025 0.00049 0.00074 1.89025 A19 1.91303 0.00010 0.00017 -0.00003 0.00015 1.91318 A20 1.91976 -0.00002 -0.00123 -0.00022 -0.00149 1.91827 A21 1.91523 -0.00007 0.00052 0.00021 0.00076 1.91599 A22 1.91844 -0.00004 0.00060 -0.00002 0.00060 1.91904 A23 1.92856 0.00000 -0.00042 0.00005 -0.00039 1.92816 A24 1.86846 0.00002 0.00034 0.00002 0.00036 1.86882 A25 1.90977 0.00006 -0.00062 0.00015 -0.00050 1.90928 A26 1.90602 0.00000 -0.00127 0.00021 -0.00101 1.90500 A27 1.91817 -0.00004 -0.00013 -0.00027 -0.00042 1.91775 A28 1.90197 -0.00001 0.00199 0.00026 0.00222 1.90419 A29 1.91771 -0.00004 0.00001 -0.00016 -0.00011 1.91761 A30 1.91005 0.00002 0.00003 -0.00018 -0.00017 1.90988 A31 1.91322 0.00006 0.00022 -0.00016 -0.00002 1.91320 A32 1.91642 0.00002 0.00101 0.00002 0.00107 1.91748 A33 1.91825 -0.00009 -0.00112 -0.00034 -0.00145 1.91680 A34 1.92143 -0.00005 -0.00172 -0.00001 -0.00172 1.91971 A35 1.92531 0.00004 0.00117 0.00068 0.00190 1.92720 A36 1.86884 0.00001 0.00043 -0.00019 0.00023 1.86907 A37 1.91589 -0.00006 -0.00007 -0.00038 -0.00043 1.91545 A38 1.96525 0.00001 0.00030 -0.00026 0.00003 1.96528 A39 1.96474 0.00001 -0.00062 0.00052 -0.00009 1.96464 A40 1.88011 0.00003 0.00076 0.00001 0.00076 1.88087 A41 1.88128 0.00003 -0.00026 0.00007 -0.00018 1.88110 A42 1.85235 -0.00002 -0.00008 0.00004 -0.00004 1.85232 A43 1.91649 0.00008 -0.00010 0.00054 0.00050 1.91699 A44 2.05276 -0.00011 -0.00033 0.00010 -0.00016 2.05260 A45 2.31393 0.00003 0.00023 -0.00064 -0.00034 2.31359 D1 -1.08105 -0.00002 0.01219 0.00202 0.01421 -1.06684 D2 1.02614 0.00005 0.01420 0.00176 0.01597 1.04212 D3 3.05490 -0.00001 0.01204 0.00250 0.01455 3.06945 D4 1.04800 0.00000 0.01442 0.00199 0.01641 1.06441 D5 -3.12799 0.00006 0.01644 0.00173 0.01817 -3.10982 D6 -1.09923 0.00000 0.01427 0.00247 0.01674 -1.08249 D7 3.06338 0.00000 0.01417 0.00203 0.01621 3.07958 D8 -1.11261 0.00007 0.01619 0.00177 0.01797 -1.09464 D9 0.91615 0.00001 0.01402 0.00251 0.01654 0.93269 D10 0.02764 -0.00001 -0.01994 -0.00370 -0.02362 0.00402 D11 2.14053 -0.00002 -0.02128 -0.00381 -0.02508 2.11545 D12 -2.09122 -0.00004 -0.02082 -0.00423 -0.02503 -2.11625 D13 -2.02663 0.00002 -0.02269 -0.00333 -0.02601 -2.05264 D14 0.08626 0.00000 -0.02404 -0.00344 -0.02748 0.05878 D15 2.13769 -0.00002 -0.02357 -0.00386 -0.02742 2.11026 D16 2.09671 -0.00004 -0.02255 -0.00391 -0.02645 2.07025 D17 -2.07358 -0.00006 -0.02390 -0.00402 -0.02792 -2.10150 D18 -0.02215 -0.00008 -0.02344 -0.00444 -0.02787 -0.05002 D19 1.04316 0.00002 0.00898 0.00322 0.01217 1.05534 D20 -1.09050 0.00002 0.00971 0.00368 0.01337 -1.07713 D21 -3.10523 0.00001 0.00974 0.00355 0.01327 -3.09195 D22 -1.06774 0.00002 0.00873 0.00398 0.01271 -1.05503 D23 3.08178 0.00002 0.00946 0.00444 0.01391 3.09569 D24 1.06706 0.00001 0.00950 0.00431 0.01381 1.08087 D25 -3.09293 0.00002 0.00957 0.00265 0.01222 -3.08071 D26 1.05659 0.00002 0.01030 0.00311 0.01342 1.07001 D27 -0.95814 0.00001 0.01033 0.00298 0.01332 -0.94482 D28 -1.07566 -0.00004 0.00464 0.00271 0.00738 -1.06828 D29 2.06458 0.00002 0.00654 0.00231 0.00890 2.07348 D30 1.05286 -0.00003 0.00692 0.00157 0.00850 1.06136 D31 -2.09009 0.00003 0.00881 0.00117 0.01002 -2.08007 D32 3.12870 -0.00001 0.00611 0.00245 0.00856 3.13726 D33 -0.01425 0.00005 0.00800 0.00205 0.01008 -0.00417 D34 0.03566 -0.00005 -0.01517 -0.00521 -0.02035 0.01531 D35 -2.07553 -0.00005 -0.01524 -0.00503 -0.02024 -2.09577 D36 2.15650 -0.00002 -0.01524 -0.00504 -0.02025 2.13625 D37 2.09600 -0.00007 -0.01652 -0.00619 -0.02271 2.07329 D38 -0.01519 -0.00007 -0.01659 -0.00601 -0.02260 -0.03779 D39 -2.06634 -0.00005 -0.01659 -0.00602 -0.02261 -2.08895 D40 -2.02857 0.00000 -0.01532 -0.00547 -0.02079 -2.04935 D41 2.14343 0.00000 -0.01539 -0.00529 -0.02068 2.12275 D42 0.09228 0.00003 -0.01539 -0.00530 -0.02069 0.07159 D43 -1.05480 -0.00005 0.00804 0.00290 0.01101 -1.04379 D44 1.02571 -0.00003 0.00934 0.00343 0.01281 1.03852 D45 3.12116 -0.00002 0.00850 0.00317 0.01172 3.13288 D46 1.05719 -0.00004 0.00701 0.00259 0.00963 1.06682 D47 3.13770 -0.00002 0.00830 0.00312 0.01143 -3.13405 D48 -1.05004 -0.00001 0.00747 0.00286 0.01034 -1.03970 D49 3.11558 -0.00004 0.00755 0.00263 0.01021 3.12579 D50 -1.08709 -0.00001 0.00884 0.00316 0.01201 -1.07508 D51 1.00835 -0.00001 0.00801 0.00290 0.01092 1.01927 D52 1.01682 0.00005 0.01304 0.00236 0.01544 1.03226 D53 -1.09304 0.00002 0.01274 0.00245 0.01522 -1.07783 D54 3.13143 0.00001 0.01254 0.00227 0.01483 -3.13692 D55 -1.06619 0.00002 0.01376 0.00187 0.01564 -1.05055 D56 3.10713 -0.00001 0.01346 0.00195 0.01541 3.12255 D57 1.04842 -0.00002 0.01326 0.00178 0.01503 1.06345 D58 3.12433 0.00003 0.01249 0.00202 0.01454 3.13886 D59 1.01447 -0.00001 0.01219 0.00211 0.01432 1.02878 D60 -1.04425 -0.00002 0.01199 0.00193 0.01393 -1.03031 D61 -1.05480 -0.00003 0.00595 0.00216 0.00811 -1.04669 D62 3.13396 -0.00003 0.00484 0.00258 0.00742 3.14139 D63 1.04076 -0.00003 0.00518 0.00233 0.00752 1.04828 D64 1.03054 0.00004 0.00563 0.00262 0.00822 1.03877 D65 -1.06388 0.00003 0.00452 0.00304 0.00754 -1.05634 D66 3.12611 0.00004 0.00486 0.00280 0.00764 3.13375 D67 3.12795 0.00000 0.00687 0.00248 0.00935 3.13730 D68 1.03352 0.00000 0.00576 0.00289 0.00867 1.04219 D69 -1.05967 0.00000 0.00610 0.00265 0.00876 -1.05091 D70 0.02193 0.00004 -0.01134 -0.00381 -0.01515 0.00678 D71 -3.11803 -0.00003 -0.01370 -0.00333 -0.01698 -3.13501 D72 2.16746 0.00003 -0.01054 -0.00435 -0.01490 2.15256 D73 -0.97250 -0.00004 -0.01289 -0.00387 -0.01673 -0.98923 D74 -2.12370 0.00004 -0.01038 -0.00426 -0.01465 -2.13836 D75 1.01952 -0.00003 -0.01273 -0.00378 -0.01648 1.00304 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.053778 0.001800 NO RMS Displacement 0.013108 0.001200 NO Predicted change in Energy=-1.693541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027610 -0.000890 -0.062961 2 7 0 0.026869 0.009876 1.457376 3 6 0 1.462464 -0.055574 1.958071 4 6 0 2.229120 1.181945 1.425951 5 6 0 1.274777 2.064183 0.593363 6 6 0 0.725233 1.245669 -0.594140 7 1 0 1.546498 0.934184 -1.245350 8 1 0 0.049529 1.857297 -1.199088 9 6 0 0.098181 2.515808 1.482626 10 6 0 -0.645736 1.311892 1.991051 11 8 0 -1.599636 1.192583 2.687291 12 1 0 -0.618548 3.149782 0.944261 13 1 0 0.427362 3.098755 2.352985 14 1 0 1.808802 2.942699 0.223388 15 1 0 3.073121 0.860387 0.809539 16 1 0 2.641918 1.750345 2.264436 17 1 0 1.871090 -1.002932 1.598421 18 1 0 1.412390 -0.095504 3.048581 19 1 0 -0.522262 -0.767231 1.841437 20 1 0 0.424482 -0.943814 -0.379802 21 1 0 -1.084187 -0.016812 -0.339669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.521352 0.000000 3 C 2.511550 1.521812 0.000000 4 C 2.951065 2.494923 1.549957 0.000000 5 C 2.528141 2.554206 2.528048 1.543476 0.000000 6 C 1.550108 2.494718 2.958129 2.519227 1.543414 7 H 2.179501 3.235483 3.353891 2.768250 2.175223 8 H 2.179356 3.235781 3.952608 3.478153 2.181035 9 C 2.956084 2.507073 2.949461 2.514618 1.542444 10 C 2.514844 1.559632 2.513078 2.932749 2.491554 11 O 3.385193 2.357331 3.386166 4.031186 3.661485 12 H 3.360125 3.246361 3.953825 3.494799 2.210505 13 H 3.956210 3.240939 3.343230 2.789244 2.210140 14 H 3.481252 3.646842 3.481194 2.173264 1.092636 15 H 3.334305 3.228422 2.179983 1.093481 2.174833 16 H 3.950947 3.243310 2.178604 1.093864 2.181756 17 H 2.714653 2.108749 1.092616 2.220725 3.282214 18 H 3.429905 2.112512 1.092390 2.220777 3.272810 19 H 2.111561 1.026130 2.111681 3.397354 3.578259 20 H 1.092649 2.107806 2.707772 3.322095 3.273851 21 H 1.092326 2.112943 3.430240 3.941121 3.281128 6 7 8 9 10 6 C 0.000000 7 H 1.093423 0.000000 8 H 1.093904 1.759317 0.000000 9 C 2.513843 3.470016 2.761810 0.000000 10 C 2.926970 3.927193 3.310264 1.503769 0.000000 11 O 4.021894 5.042876 4.273819 2.466723 1.186976 12 H 2.792503 3.793508 2.590519 1.097935 2.115266 13 H 3.494024 4.345785 3.781692 1.098049 2.115518 14 H 2.173104 2.502025 2.509298 2.166597 3.436411 15 H 2.762487 2.560975 3.764375 3.470408 3.928069 16 H 3.478482 3.766253 4.327577 2.769072 3.328010 17 H 3.343131 3.456127 4.396027 3.941846 3.441944 18 H 3.942125 4.417702 4.869653 3.316370 2.708323 19 H 3.397065 4.086910 4.057078 3.360363 2.088153 20 H 2.220413 2.352652 2.942456 3.942600 3.443039 21 H 2.220950 2.940265 2.352913 3.336603 2.718446 11 12 13 14 15 11 O 0.000000 12 H 2.798448 0.000000 13 H 2.802494 1.755287 0.000000 14 H 4.555345 2.540584 2.543209 0.000000 15 H 5.046877 4.346021 3.793752 2.505613 0.000000 16 H 4.298917 3.785753 2.594284 2.506326 1.759172 17 H 4.248749 4.885822 4.413339 4.178828 2.353545 18 H 3.295755 4.368610 3.414297 4.167677 2.947043 19 H 2.391041 4.019600 4.013641 4.670708 4.079305 20 H 4.250684 4.427030 4.879601 4.169552 3.418328 21 H 3.300123 3.448567 4.386562 4.176736 4.401519 16 17 18 19 20 16 H 0.000000 17 H 2.935692 0.000000 18 H 2.352399 1.771100 0.000000 19 H 4.065606 2.417177 2.377245 0.000000 20 H 4.378072 2.451435 3.667343 2.421034 0.000000 21 H 4.877302 3.669099 4.209433 2.374049 1.771165 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407816 -1.047428 1.256143 2 7 0 0.450889 -1.029319 0.000432 3 6 0 -0.408429 -1.048039 -1.255407 4 6 0 -1.312640 0.210837 -1.255201 5 6 0 -1.018739 1.059738 -0.000089 6 6 0 -1.300150 0.220054 1.263978 7 1 0 -2.354499 -0.068045 1.294301 8 1 0 -1.101526 0.808028 2.164790 9 6 0 0.465976 1.477694 -0.008245 10 6 0 1.338601 0.253027 -0.002143 11 8 0 2.516504 0.106571 0.000684 12 1 0 0.737632 2.086969 0.863791 13 1 0 0.731051 2.073867 -0.891435 14 1 0 -1.647798 1.953124 -0.000139 15 1 0 -2.364861 -0.086491 -1.266586 16 1 0 -1.134087 0.794963 -2.162645 17 1 0 -0.972349 -1.983502 -1.228694 18 1 0 0.278136 -1.085462 -2.104255 19 1 0 1.102787 -1.821766 0.000287 20 1 0 -0.981198 -1.976944 1.222717 21 1 0 0.277639 -1.097371 2.105161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3768291 1.6393541 1.5965177 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.2229008721 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.16D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004437 0.002628 -0.000512 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705853156 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030716 0.000064408 -0.000555664 2 7 -0.000236323 0.000220522 0.000453229 3 6 0.000339305 -0.000013543 0.000073403 4 6 -0.000084268 -0.000088065 0.000005565 5 6 0.000006233 0.000020412 0.000011075 6 6 -0.000056417 -0.000106226 0.000106848 7 1 0.000006188 -0.000005476 -0.000014129 8 1 0.000002241 -0.000009065 -0.000021366 9 6 -0.000005612 -0.000049526 0.000016799 10 6 0.000115485 -0.000118868 -0.000160599 11 8 -0.000065885 0.000014192 0.000058299 12 1 0.000020853 0.000016498 -0.000020642 13 1 -0.000002563 0.000021956 -0.000009256 14 1 0.000032664 -0.000012310 -0.000016609 15 1 0.000012752 0.000003784 0.000009065 16 1 -0.000006253 0.000014439 0.000003001 17 1 -0.000041412 0.000015173 -0.000028729 18 1 0.000004842 -0.000002158 -0.000004619 19 1 -0.000056604 -0.000005059 0.000015459 20 1 -0.000011296 0.000005438 0.000049147 21 1 -0.000004646 0.000013471 0.000029721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555664 RMS 0.000117124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377418 RMS 0.000046362 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.49D-05 DEPred=-1.69D-06 R= 8.82D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 6.1727D-01 4.2478D-01 Trust test= 8.82D+00 RLast= 1.42D-01 DXMaxT set to 4.25D-01 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00055 0.00540 0.00658 0.01604 0.02021 Eigenvalues --- 0.02167 0.03068 0.03518 0.03944 0.04214 Eigenvalues --- 0.04419 0.04451 0.04803 0.04876 0.04959 Eigenvalues --- 0.05305 0.05361 0.05702 0.07016 0.07367 Eigenvalues --- 0.07737 0.07773 0.07845 0.07872 0.08359 Eigenvalues --- 0.08504 0.08976 0.09145 0.09854 0.10125 Eigenvalues --- 0.11726 0.12989 0.15456 0.17904 0.18725 Eigenvalues --- 0.23901 0.25010 0.25407 0.26649 0.27222 Eigenvalues --- 0.27902 0.29228 0.32498 0.33804 0.33961 Eigenvalues --- 0.34036 0.34045 0.34065 0.34092 0.34181 Eigenvalues --- 0.34203 0.34210 0.34220 0.34318 0.34639 Eigenvalues --- 0.40539 1.00510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.65037099D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46773 -0.60808 0.08758 0.07087 -0.01809 Iteration 1 RMS(Cart)= 0.00512850 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87494 0.00038 0.00117 0.00045 0.00162 2.87656 R2 2.92928 -0.00014 -0.00012 -0.00030 -0.00041 2.92887 R3 2.06481 -0.00002 -0.00011 -0.00001 -0.00012 2.06469 R4 2.06420 -0.00001 0.00004 -0.00001 0.00003 2.06422 R5 2.87581 0.00024 0.00132 0.00006 0.00138 2.87718 R6 2.94728 -0.00016 -0.00174 -0.00002 -0.00177 2.94551 R7 1.93910 0.00004 -0.00001 0.00008 0.00007 1.93918 R8 2.92899 -0.00008 -0.00028 -0.00005 -0.00033 2.92866 R9 2.06475 -0.00002 -0.00008 0.00001 -0.00007 2.06468 R10 2.06432 -0.00001 -0.00009 0.00000 -0.00010 2.06422 R11 2.91675 0.00001 0.00008 -0.00010 -0.00002 2.91673 R12 2.06638 0.00000 -0.00001 -0.00001 -0.00002 2.06636 R13 2.06710 0.00001 0.00001 0.00003 0.00004 2.06714 R14 2.91663 0.00004 -0.00006 0.00009 0.00003 2.91666 R15 2.91480 0.00000 -0.00002 -0.00004 -0.00006 2.91474 R16 2.06478 0.00001 0.00001 0.00003 0.00004 2.06482 R17 2.06627 0.00001 0.00006 0.00001 0.00007 2.06634 R18 2.06718 0.00001 -0.00007 0.00004 -0.00003 2.06715 R19 2.84171 -0.00001 -0.00002 0.00000 -0.00003 2.84169 R20 2.07480 0.00001 0.00004 0.00003 0.00007 2.07487 R21 2.07501 0.00000 -0.00004 -0.00003 -0.00007 2.07494 R22 2.24306 0.00009 0.00027 -0.00001 0.00026 2.24332 A1 1.89585 -0.00006 -0.00034 0.00003 -0.00033 1.89552 A2 1.85571 0.00000 0.00029 -0.00033 -0.00002 1.85568 A3 1.86282 0.00000 -0.00091 0.00018 -0.00072 1.86210 A4 1.97541 0.00003 0.00068 -0.00005 0.00064 1.97605 A5 1.97653 0.00002 -0.00001 0.00011 0.00010 1.97663 A6 1.89039 0.00000 0.00021 0.00004 0.00024 1.89063 A7 1.94150 -0.00005 0.00015 -0.00063 -0.00048 1.94102 A8 1.90966 -0.00002 -0.00086 0.00003 -0.00083 1.90883 A9 1.92784 0.00001 -0.00008 -0.00004 -0.00011 1.92773 A10 1.90726 0.00005 0.00107 0.00027 0.00135 1.90861 A11 1.92742 0.00002 -0.00014 0.00020 0.00006 1.92749 A12 1.84769 -0.00002 -0.00016 0.00021 0.00005 1.84774 A13 1.89580 -0.00006 -0.00041 0.00012 -0.00032 1.89549 A14 1.85646 0.00002 -0.00079 -0.00011 -0.00090 1.85556 A15 1.86166 0.00001 -0.00021 0.00035 0.00015 1.86181 A16 1.97608 0.00002 0.00025 -0.00015 0.00010 1.97619 A17 1.97641 0.00001 0.00056 -0.00014 0.00043 1.97684 A18 1.89025 0.00000 0.00048 -0.00003 0.00044 1.89069 A19 1.91318 0.00005 0.00014 0.00013 0.00026 1.91344 A20 1.91827 0.00001 -0.00053 0.00032 -0.00022 1.91805 A21 1.91599 -0.00003 0.00026 0.00001 0.00028 1.91628 A22 1.91904 -0.00004 0.00009 0.00005 0.00015 1.91919 A23 1.92816 0.00000 -0.00008 -0.00041 -0.00048 1.92768 A24 1.86882 0.00001 0.00011 -0.00011 0.00000 1.86882 A25 1.90928 0.00002 -0.00021 0.00017 -0.00004 1.90924 A26 1.90500 0.00001 -0.00017 -0.00023 -0.00040 1.90460 A27 1.91775 -0.00002 -0.00025 0.00001 -0.00024 1.91751 A28 1.90419 -0.00001 0.00081 -0.00030 0.00050 1.90469 A29 1.91761 -0.00002 -0.00009 0.00006 -0.00003 1.91757 A30 1.90988 0.00002 -0.00008 0.00030 0.00022 1.91010 A31 1.91320 0.00005 0.00002 0.00022 0.00022 1.91342 A32 1.91748 0.00000 0.00039 0.00008 0.00048 1.91796 A33 1.91680 -0.00003 -0.00056 0.00004 -0.00052 1.91628 A34 1.91971 -0.00002 -0.00065 0.00017 -0.00048 1.91923 A35 1.92720 0.00000 0.00076 -0.00030 0.00047 1.92767 A36 1.86907 0.00000 0.00005 -0.00022 -0.00018 1.86889 A37 1.91545 0.00001 -0.00028 0.00021 -0.00007 1.91538 A38 1.96528 -0.00002 0.00007 -0.00030 -0.00023 1.96505 A39 1.96464 0.00001 -0.00014 0.00022 0.00008 1.96472 A40 1.88087 0.00002 0.00050 -0.00018 0.00032 1.88119 A41 1.88110 -0.00001 -0.00003 0.00007 0.00004 1.88114 A42 1.85232 0.00000 -0.00009 -0.00003 -0.00012 1.85220 A43 1.91699 0.00001 0.00025 0.00001 0.00025 1.91724 A44 2.05260 0.00000 -0.00014 0.00022 0.00008 2.05268 A45 2.31359 -0.00001 -0.00010 -0.00023 -0.00033 2.31326 D1 -1.06684 -0.00001 0.00467 0.00025 0.00492 -1.06192 D2 1.04212 0.00001 0.00554 0.00021 0.00575 1.04786 D3 3.06945 -0.00001 0.00480 0.00046 0.00526 3.07470 D4 1.06441 0.00000 0.00547 0.00002 0.00549 1.06990 D5 -3.10982 0.00002 0.00634 -0.00003 0.00631 -3.10351 D6 -1.08249 0.00000 0.00560 0.00022 0.00582 -1.07667 D7 3.07958 0.00000 0.00542 0.00000 0.00542 3.08500 D8 -1.09464 0.00002 0.00629 -0.00005 0.00624 -1.08840 D9 0.93269 0.00000 0.00555 0.00020 0.00575 0.93844 D10 0.00402 0.00001 -0.00793 -0.00061 -0.00854 -0.00451 D11 2.11545 0.00001 -0.00848 -0.00021 -0.00869 2.10677 D12 -2.11625 0.00000 -0.00852 -0.00041 -0.00893 -2.12518 D13 -2.05264 0.00003 -0.00848 -0.00020 -0.00868 -2.06132 D14 0.05878 0.00003 -0.00903 0.00021 -0.00883 0.04996 D15 2.11026 0.00001 -0.00907 0.00000 -0.00907 2.10120 D16 2.07025 -0.00001 -0.00931 -0.00029 -0.00960 2.06065 D17 -2.10150 -0.00001 -0.00985 0.00011 -0.00975 -2.11125 D18 -0.05002 -0.00003 -0.00990 -0.00009 -0.00999 -0.06001 D19 1.05534 0.00000 0.00411 0.00140 0.00550 1.06084 D20 -1.07713 0.00000 0.00450 0.00158 0.00608 -1.07105 D21 -3.09195 -0.00001 0.00443 0.00151 0.00593 -3.08603 D22 -1.05503 0.00002 0.00438 0.00158 0.00596 -1.04907 D23 3.09569 0.00002 0.00477 0.00176 0.00653 3.10222 D24 1.08087 0.00001 0.00469 0.00169 0.00638 1.08725 D25 -3.08071 0.00000 0.00402 0.00106 0.00507 -3.07564 D26 1.07001 0.00000 0.00441 0.00124 0.00565 1.07565 D27 -0.94482 -0.00001 0.00433 0.00116 0.00550 -0.93932 D28 -1.06828 0.00001 0.00207 0.00097 0.00304 -1.06524 D29 2.07348 0.00001 0.00197 0.00096 0.00293 2.07641 D30 1.06136 -0.00003 0.00239 0.00038 0.00278 1.06413 D31 -2.08007 -0.00002 0.00230 0.00037 0.00266 -2.07740 D32 3.13726 0.00001 0.00270 0.00088 0.00358 3.14083 D33 -0.00417 0.00002 0.00260 0.00087 0.00346 -0.00070 D34 0.01531 -0.00003 -0.00677 -0.00214 -0.00891 0.00640 D35 -2.09577 -0.00002 -0.00664 -0.00250 -0.00912 -2.10489 D36 2.13625 -0.00002 -0.00660 -0.00256 -0.00916 2.12709 D37 2.07329 -0.00004 -0.00787 -0.00230 -0.01018 2.06312 D38 -0.03779 -0.00003 -0.00774 -0.00265 -0.01039 -0.04818 D39 -2.08895 -0.00003 -0.00771 -0.00271 -0.01043 -2.09938 D40 -2.04935 -0.00001 -0.00658 -0.00258 -0.00915 -2.05851 D41 2.12275 0.00000 -0.00644 -0.00293 -0.00937 2.11338 D42 0.07159 0.00000 -0.00641 -0.00299 -0.00940 0.06218 D43 -1.04379 -0.00003 0.00337 0.00159 0.00497 -1.03882 D44 1.03852 -0.00002 0.00412 0.00118 0.00531 1.04383 D45 3.13288 -0.00001 0.00377 0.00140 0.00518 3.13806 D46 1.06682 0.00000 0.00286 0.00210 0.00496 1.07179 D47 -3.13405 0.00000 0.00361 0.00169 0.00530 -3.12875 D48 -1.03970 0.00001 0.00326 0.00191 0.00518 -1.03452 D49 3.12579 -0.00002 0.00300 0.00175 0.00476 3.13055 D50 -1.07508 -0.00002 0.00375 0.00134 0.00510 -1.06999 D51 1.01927 0.00000 0.00340 0.00157 0.00497 1.02424 D52 1.03226 0.00002 0.00539 0.00009 0.00548 1.03774 D53 -1.07783 0.00001 0.00531 -0.00026 0.00505 -1.07277 D54 -3.13692 0.00002 0.00519 0.00009 0.00528 -3.13164 D55 -1.05055 0.00001 0.00524 0.00045 0.00570 -1.04485 D56 3.12255 -0.00001 0.00516 0.00010 0.00527 3.12782 D57 1.06345 0.00001 0.00504 0.00045 0.00550 1.06895 D58 3.13886 0.00000 0.00490 0.00024 0.00514 -3.13918 D59 1.02878 -0.00001 0.00482 -0.00011 0.00471 1.03349 D60 -1.03031 0.00000 0.00469 0.00024 0.00494 -1.02538 D61 -1.04669 0.00000 0.00249 0.00081 0.00330 -1.04339 D62 3.14139 -0.00001 0.00201 0.00109 0.00310 -3.13870 D63 1.04828 0.00000 0.00217 0.00119 0.00336 1.05165 D64 1.03877 0.00002 0.00262 0.00070 0.00331 1.04208 D65 -1.05634 0.00001 0.00213 0.00098 0.00311 -1.05323 D66 3.13375 0.00002 0.00229 0.00108 0.00337 3.13711 D67 3.13730 0.00001 0.00295 0.00076 0.00371 3.14101 D68 1.04219 0.00000 0.00246 0.00104 0.00351 1.04569 D69 -1.05091 0.00001 0.00263 0.00114 0.00377 -1.04714 D70 0.00678 0.00001 -0.00462 -0.00123 -0.00585 0.00094 D71 -3.13501 0.00000 -0.00449 -0.00122 -0.00571 -3.14072 D72 2.15256 0.00000 -0.00439 -0.00158 -0.00597 2.14659 D73 -0.98923 -0.00001 -0.00426 -0.00157 -0.00584 -0.99507 D74 -2.13836 0.00000 -0.00426 -0.00168 -0.00593 -2.14429 D75 1.00304 -0.00001 -0.00413 -0.00166 -0.00580 0.99724 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020045 0.001800 NO RMS Displacement 0.005128 0.001200 NO Predicted change in Energy=-1.645976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031048 0.000974 -0.062649 2 7 0 0.027008 0.010239 1.458424 3 6 0 1.464617 -0.057269 1.955265 4 6 0 2.228517 1.184089 1.428665 5 6 0 1.274599 2.064142 0.593298 6 6 0 0.728027 1.243383 -0.594046 7 1 0 1.551651 0.927837 -1.240362 8 1 0 0.056775 1.854601 -1.204312 9 6 0 0.096506 2.515688 1.480562 10 6 0 -0.643881 1.311485 1.993401 11 8 0 -1.594743 1.192215 2.694026 12 1 0 -0.621758 3.145636 0.939446 13 1 0 0.423673 3.102985 2.348705 14 1 0 1.808546 2.942596 0.223001 15 1 0 3.076573 0.866752 0.815662 16 1 0 2.635238 1.753080 2.269743 17 1 0 1.872318 -1.001985 1.587814 18 1 0 1.417524 -0.104408 3.045569 19 1 0 -0.521848 -0.766896 1.842922 20 1 0 0.414110 -0.944604 -0.381182 21 1 0 -1.088548 -0.007887 -0.336187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.522209 0.000000 3 C 2.512446 1.522541 0.000000 4 C 2.954558 2.495085 1.549780 0.000000 5 C 2.528169 2.554103 2.528131 1.543467 0.000000 6 C 1.549889 2.494936 2.955207 2.519195 1.543429 7 H 2.179683 3.232641 3.345152 2.765414 2.174915 8 H 2.178770 3.239247 3.952239 3.478306 2.181377 9 C 2.953228 2.506511 2.952487 2.514223 1.542412 10 C 2.514030 1.558697 2.514102 2.930158 2.491454 11 O 3.385772 2.356662 3.386246 4.027222 3.661480 12 H 3.352914 3.243602 3.955180 3.494434 2.210344 13 H 3.955233 3.242688 3.350457 2.790358 2.210141 14 H 3.481212 3.646761 3.481123 2.173096 1.092658 15 H 3.343398 3.232121 2.179659 1.093469 2.174925 16 H 3.952089 3.240154 2.178673 1.093886 2.181413 17 H 2.711597 2.108675 1.092580 2.220614 3.278332 18 H 3.430815 2.113223 1.092338 2.220881 3.276685 19 H 2.112276 1.026168 2.112400 3.397419 3.578206 20 H 1.092588 2.108488 2.711072 3.331508 3.277591 21 H 1.092340 2.113154 3.431012 3.941881 3.277455 6 7 8 9 10 6 C 0.000000 7 H 1.093458 0.000000 8 H 1.093888 1.759217 0.000000 9 C 2.514274 3.470179 2.765350 0.000000 10 C 2.929445 3.927438 3.318322 1.503756 0.000000 11 O 4.026077 5.044710 4.285243 2.466658 1.187114 12 H 2.791431 3.793930 2.592852 1.097973 2.115518 13 H 3.494357 4.345688 3.783782 1.098011 2.115510 14 H 2.173112 2.503334 2.507919 2.166746 3.436457 15 H 2.764923 2.560538 3.765013 3.470141 3.927675 16 H 3.478294 3.765106 4.327567 2.765779 3.320239 17 H 3.333406 3.438840 4.387739 3.941958 3.442079 18 H 3.941922 4.410524 4.873484 3.325543 2.713154 19 H 3.397384 4.083890 4.061119 3.359914 2.087392 20 H 2.220618 2.353343 2.939521 3.942155 3.442082 21 H 2.220836 2.943427 2.352503 3.327666 2.713937 11 12 13 14 15 11 O 0.000000 12 H 2.800197 0.000000 13 H 2.800767 1.755208 0.000000 14 H 4.555456 2.541830 2.542088 0.000000 15 H 5.045331 4.345836 3.793262 2.503651 0.000000 16 H 4.288044 3.783771 2.592199 2.507492 1.759177 17 H 4.249557 4.882987 4.419085 4.174506 2.353428 18 H 3.298267 4.376895 3.429392 4.171812 2.944160 19 H 2.390313 4.016735 4.015695 4.670676 4.083222 20 H 4.249516 4.421216 4.882146 4.173705 3.435426 21 H 3.298283 3.433634 4.378696 4.172673 4.409080 16 17 18 19 20 16 H 0.000000 17 H 2.938956 0.000000 18 H 2.352657 1.771308 0.000000 19 H 4.061976 2.419169 2.376219 0.000000 20 H 4.386150 2.450838 3.668159 2.419552 0.000000 21 H 4.874264 3.668343 4.210224 2.376080 1.771283 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407884 -1.048537 1.255577 2 7 0 0.451536 -1.028860 -0.000659 3 6 0 -0.408546 -1.046884 -1.256869 4 6 0 -1.307352 0.215638 -1.258828 5 6 0 -1.018810 1.059567 0.000862 6 6 0 -1.305648 0.214853 1.260367 7 1 0 -2.359102 -0.077417 1.281932 8 1 0 -1.116151 0.800529 2.164615 9 6 0 0.465870 1.477610 -0.000086 10 6 0 1.338444 0.252908 -0.000179 11 8 0 2.516529 0.106772 -0.000019 12 1 0 0.734725 2.080869 0.877034 13 1 0 0.733497 2.080078 -0.878173 14 1 0 -1.648128 1.952797 0.001530 15 1 0 -2.360627 -0.077441 -1.278606 16 1 0 -1.120142 0.802241 -2.162949 17 1 0 -0.976240 -1.979917 -1.226814 18 1 0 0.277496 -1.089409 -2.105832 19 1 0 1.103586 -1.821229 -0.001449 20 1 0 -0.976544 -1.980942 1.224024 21 1 0 0.278209 -1.093251 2.104390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3768243 1.6391227 1.5965687 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.2132903021 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.16D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001140 0.000822 -0.000058 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -403.705855425 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028477 0.000040943 -0.000157240 2 7 -0.000040914 0.000031244 0.000163061 3 6 0.000018493 0.000010489 -0.000019828 4 6 -0.000015235 -0.000029253 0.000004646 5 6 0.000015710 0.000005306 0.000003594 6 6 -0.000032295 -0.000058591 0.000026643 7 1 -0.000008150 -0.000015284 -0.000016469 8 1 0.000006541 0.000015251 -0.000006011 9 6 0.000011361 -0.000003394 0.000007563 10 6 0.000020569 -0.000022459 -0.000014000 11 8 0.000002174 0.000034396 -0.000001883 12 1 0.000005159 0.000010151 -0.000015858 13 1 -0.000001356 0.000009004 -0.000008059 14 1 0.000009247 -0.000015449 -0.000010405 15 1 0.000008509 -0.000015991 0.000011292 16 1 0.000003546 0.000010710 0.000000703 17 1 -0.000018586 -0.000002024 -0.000007556 18 1 0.000005843 0.000001989 0.000001073 19 1 -0.000020200 0.000000084 0.000001456 20 1 0.000001235 -0.000003654 0.000027264 21 1 -0.000000130 -0.000003468 0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163061 RMS 0.000033463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104831 RMS 0.000012084 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.27D-06 DEPred=-1.65D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 7.1439D-01 1.6536D-01 Trust test= 1.38D+00 RLast= 5.51D-02 DXMaxT set to 4.25D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00053 0.00579 0.00631 0.01598 0.02016 Eigenvalues --- 0.02169 0.03050 0.03518 0.03944 0.04165 Eigenvalues --- 0.04401 0.04453 0.04691 0.04814 0.04960 Eigenvalues --- 0.05305 0.05352 0.05628 0.06984 0.07365 Eigenvalues --- 0.07538 0.07775 0.07841 0.07861 0.08280 Eigenvalues --- 0.08483 0.08881 0.09150 0.09725 0.10062 Eigenvalues --- 0.11581 0.12841 0.15329 0.17861 0.18666 Eigenvalues --- 0.23428 0.24250 0.25114 0.26348 0.27204 Eigenvalues --- 0.27781 0.29291 0.29849 0.32769 0.33822 Eigenvalues --- 0.34011 0.34037 0.34057 0.34067 0.34133 Eigenvalues --- 0.34195 0.34205 0.34222 0.34283 0.34380 Eigenvalues --- 0.39761 1.00466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.25811882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56138 -0.73898 0.12616 0.09392 -0.04247 Iteration 1 RMS(Cart)= 0.00076192 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87656 0.00010 0.00057 0.00007 0.00064 2.87720 R2 2.92887 -0.00005 -0.00025 -0.00002 -0.00027 2.92859 R3 2.06469 0.00000 -0.00003 0.00001 -0.00002 2.06468 R4 2.06422 -0.00001 -0.00001 -0.00001 -0.00002 2.06420 R5 2.87718 0.00001 0.00024 -0.00010 0.00014 2.87733 R6 2.94551 -0.00002 -0.00040 0.00008 -0.00032 2.94519 R7 1.93918 0.00001 0.00002 0.00000 0.00003 1.93920 R8 2.92866 -0.00002 -0.00012 -0.00001 -0.00013 2.92853 R9 2.06468 0.00000 -0.00001 0.00001 0.00000 2.06467 R10 2.06422 0.00000 -0.00001 -0.00001 -0.00002 2.06420 R11 2.91673 0.00000 -0.00003 0.00006 0.00003 2.91676 R12 2.06636 0.00000 -0.00001 0.00001 0.00000 2.06636 R13 2.06714 0.00001 0.00003 0.00002 0.00005 2.06719 R14 2.91666 0.00002 0.00005 0.00002 0.00007 2.91673 R15 2.91474 0.00001 -0.00002 0.00001 -0.00001 2.91472 R16 2.06482 0.00000 0.00001 -0.00003 -0.00002 2.06480 R17 2.06634 0.00000 0.00002 0.00001 0.00002 2.06636 R18 2.06715 0.00001 0.00003 0.00001 0.00004 2.06719 R19 2.84169 0.00000 -0.00002 0.00000 -0.00002 2.84167 R20 2.07487 0.00001 0.00001 0.00004 0.00005 2.07491 R21 2.07494 0.00000 -0.00001 -0.00001 -0.00002 2.07492 R22 2.24332 0.00000 0.00005 -0.00002 0.00003 2.24335 A1 1.89552 -0.00001 -0.00004 0.00000 -0.00001 1.89551 A2 1.85568 0.00000 -0.00026 -0.00004 -0.00030 1.85538 A3 1.86210 -0.00001 -0.00001 -0.00008 -0.00010 1.86200 A4 1.97605 0.00001 0.00006 0.00003 0.00008 1.97613 A5 1.97663 0.00001 0.00011 0.00007 0.00017 1.97680 A6 1.89063 0.00000 0.00011 0.00001 0.00012 1.89075 A7 1.94102 -0.00002 -0.00042 -0.00013 -0.00055 1.94046 A8 1.90883 0.00000 -0.00010 0.00010 0.00001 1.90883 A9 1.92773 0.00000 -0.00007 0.00000 -0.00007 1.92766 A10 1.90861 0.00001 0.00032 0.00006 0.00037 1.90898 A11 1.92749 0.00001 0.00012 -0.00001 0.00011 1.92760 A12 1.84774 0.00000 0.00018 0.00000 0.00018 1.84792 A13 1.89549 0.00000 0.00000 0.00000 0.00001 1.89549 A14 1.85556 0.00000 -0.00018 -0.00011 -0.00029 1.85527 A15 1.86181 0.00000 0.00013 0.00005 0.00018 1.86199 A16 1.97619 0.00000 0.00000 -0.00002 -0.00002 1.97617 A17 1.97684 0.00000 -0.00001 0.00005 0.00003 1.97686 A18 1.89069 0.00000 0.00007 0.00002 0.00009 1.89078 A19 1.91344 0.00000 0.00008 -0.00003 0.00006 1.91350 A20 1.91805 0.00000 0.00014 -0.00021 -0.00007 1.91798 A21 1.91628 0.00000 0.00001 0.00009 0.00009 1.91636 A22 1.91919 0.00000 0.00001 0.00019 0.00020 1.91939 A23 1.92768 0.00000 -0.00019 -0.00003 -0.00023 1.92745 A24 1.86882 0.00000 -0.00005 -0.00001 -0.00005 1.86877 A25 1.90924 0.00000 0.00008 0.00016 0.00025 1.90949 A26 1.90460 0.00000 -0.00008 -0.00003 -0.00011 1.90449 A27 1.91751 0.00000 -0.00003 0.00003 0.00000 1.91751 A28 1.90469 0.00000 -0.00015 -0.00002 -0.00016 1.90453 A29 1.91757 -0.00001 0.00001 -0.00005 -0.00005 1.91752 A30 1.91010 0.00000 0.00016 -0.00009 0.00007 1.91017 A31 1.91342 0.00001 0.00009 -0.00005 0.00006 1.91348 A32 1.91796 -0.00001 0.00005 -0.00002 0.00002 1.91798 A33 1.91628 0.00001 -0.00003 0.00012 0.00008 1.91636 A34 1.91923 0.00000 0.00009 0.00007 0.00015 1.91938 A35 1.92767 -0.00001 -0.00008 -0.00011 -0.00020 1.92748 A36 1.86889 0.00000 -0.00013 -0.00001 -0.00013 1.86876 A37 1.91538 0.00000 0.00004 -0.00008 -0.00003 1.91535 A38 1.96505 -0.00001 -0.00013 0.00004 -0.00009 1.96496 A39 1.96472 0.00001 0.00010 0.00008 0.00017 1.96490 A40 1.88119 0.00000 -0.00004 0.00000 -0.00003 1.88116 A41 1.88114 -0.00001 0.00004 -0.00002 0.00002 1.88116 A42 1.85220 0.00000 -0.00002 -0.00002 -0.00004 1.85216 A43 1.91724 0.00000 0.00008 0.00002 0.00011 1.91735 A44 2.05268 0.00002 0.00013 -0.00004 0.00009 2.05277 A45 2.31326 -0.00002 -0.00021 0.00002 -0.00020 2.31306 D1 -1.06192 0.00000 0.00024 -0.00024 -0.00001 -1.06192 D2 1.04786 0.00000 0.00030 -0.00019 0.00011 1.04797 D3 3.07470 0.00000 0.00043 -0.00014 0.00029 3.07499 D4 1.06990 0.00000 0.00014 -0.00023 -0.00009 1.06981 D5 -3.10351 0.00000 0.00020 -0.00018 0.00003 -3.10348 D6 -1.07667 0.00000 0.00033 -0.00013 0.00020 -1.07647 D7 3.08500 0.00000 0.00013 -0.00028 -0.00015 3.08486 D8 -1.08840 0.00000 0.00020 -0.00023 -0.00003 -1.08843 D9 0.93844 0.00000 0.00032 -0.00018 0.00014 0.93858 D10 -0.00451 0.00001 -0.00053 0.00019 -0.00035 -0.00486 D11 2.10677 0.00001 -0.00033 0.00023 -0.00010 2.10666 D12 -2.12518 0.00001 -0.00048 0.00028 -0.00020 -2.12538 D13 -2.06132 0.00001 -0.00022 0.00022 -0.00001 -2.06133 D14 0.04996 0.00002 -0.00002 0.00026 0.00024 0.05019 D15 2.10120 0.00001 -0.00017 0.00031 0.00014 2.10134 D16 2.06065 0.00000 -0.00050 0.00013 -0.00037 2.06028 D17 -2.11125 0.00000 -0.00030 0.00017 -0.00013 -2.11138 D18 -0.06001 0.00000 -0.00045 0.00022 -0.00022 -0.06024 D19 1.06084 0.00000 0.00088 0.00034 0.00123 1.06207 D20 -1.07105 0.00000 0.00099 0.00043 0.00142 -1.06964 D21 -3.08603 0.00000 0.00094 0.00043 0.00137 -3.08466 D22 -1.04907 0.00001 0.00106 0.00027 0.00133 -1.04774 D23 3.10222 0.00001 0.00117 0.00035 0.00152 3.10374 D24 1.08725 0.00001 0.00112 0.00035 0.00147 1.08872 D25 -3.07564 0.00000 0.00058 0.00024 0.00083 -3.07481 D26 1.07565 0.00000 0.00069 0.00033 0.00102 1.07667 D27 -0.93932 -0.00001 0.00064 0.00033 0.00097 -0.93835 D28 -1.06524 0.00001 0.00049 0.00019 0.00067 -1.06457 D29 2.07641 0.00001 0.00005 0.00053 0.00058 2.07699 D30 1.06413 -0.00001 0.00011 0.00012 0.00023 1.06436 D31 -2.07740 -0.00001 -0.00033 0.00046 0.00014 -2.07727 D32 3.14083 0.00001 0.00052 0.00014 0.00066 3.14149 D33 -0.00070 0.00000 0.00008 0.00048 0.00056 -0.00014 D34 0.00640 -0.00001 -0.00137 -0.00040 -0.00177 0.00463 D35 -2.10489 -0.00001 -0.00152 -0.00048 -0.00201 -2.10690 D36 2.12709 -0.00001 -0.00155 -0.00040 -0.00196 2.12513 D37 2.06312 -0.00001 -0.00159 -0.00055 -0.00214 2.06098 D38 -0.04818 -0.00001 -0.00175 -0.00063 -0.00238 -0.05056 D39 -2.09938 -0.00001 -0.00178 -0.00055 -0.00233 -2.10171 D40 -2.05851 -0.00001 -0.00152 -0.00049 -0.00201 -2.06052 D41 2.11338 -0.00001 -0.00167 -0.00058 -0.00225 2.11113 D42 0.06218 -0.00001 -0.00170 -0.00050 -0.00220 0.05998 D43 -1.03882 0.00000 0.00088 0.00028 0.00116 -1.03766 D44 1.04383 0.00000 0.00071 0.00034 0.00105 1.04488 D45 3.13806 0.00000 0.00084 0.00023 0.00107 3.13913 D46 1.07179 -0.00001 0.00111 0.00013 0.00124 1.07302 D47 -3.12875 0.00000 0.00094 0.00019 0.00112 -3.12763 D48 -1.03452 0.00000 0.00107 0.00007 0.00114 -1.03338 D49 3.13055 -0.00001 0.00094 0.00022 0.00116 3.13170 D50 -1.06999 -0.00001 0.00077 0.00028 0.00104 -1.06894 D51 1.02424 0.00000 0.00090 0.00016 0.00106 1.02531 D52 1.03774 0.00000 0.00026 -0.00019 0.00006 1.03780 D53 -1.07277 0.00000 0.00008 -0.00018 -0.00010 -1.07287 D54 -3.13164 0.00001 0.00023 -0.00015 0.00008 -3.13156 D55 -1.04485 0.00000 0.00039 -0.00024 0.00014 -1.04471 D56 3.12782 0.00000 0.00021 -0.00023 -0.00003 3.12780 D57 1.06895 0.00001 0.00036 -0.00020 0.00016 1.06911 D58 -3.13918 0.00000 0.00027 -0.00008 0.00019 -3.13899 D59 1.03349 0.00000 0.00009 -0.00007 0.00002 1.03351 D60 -1.02538 0.00001 0.00024 -0.00004 0.00020 -1.02517 D61 -1.04339 0.00000 0.00046 0.00006 0.00052 -1.04287 D62 -3.13870 0.00000 0.00056 0.00008 0.00064 -3.13806 D63 1.05165 0.00000 0.00060 0.00003 0.00063 1.05228 D64 1.04208 0.00001 0.00043 0.00023 0.00066 1.04274 D65 -1.05323 0.00001 0.00053 0.00026 0.00079 -1.05245 D66 3.13711 0.00001 0.00057 0.00020 0.00078 3.13789 D67 3.14101 0.00000 0.00044 0.00010 0.00054 3.14155 D68 1.04569 0.00000 0.00055 0.00012 0.00067 1.04636 D69 -1.04714 0.00000 0.00059 0.00007 0.00066 -1.04649 D70 0.00094 0.00000 -0.00066 -0.00019 -0.00085 0.00008 D71 -3.14072 0.00000 -0.00014 -0.00060 -0.00074 -3.14146 D72 2.14659 0.00000 -0.00082 -0.00019 -0.00101 2.14558 D73 -0.99507 0.00000 -0.00030 -0.00060 -0.00090 -0.99596 D74 -2.14429 -0.00001 -0.00083 -0.00022 -0.00106 -2.14535 D75 0.99724 0.00000 -0.00031 -0.00063 -0.00095 0.99629 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004074 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-1.132026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031284 0.001125 -0.062623 2 7 0 0.026888 0.010383 1.458784 3 6 0 1.464852 -0.057667 1.954758 4 6 0 2.228389 1.184277 1.429220 5 6 0 1.274695 2.064057 0.593285 6 6 0 0.728134 1.243147 -0.594010 7 1 0 1.551687 0.927324 -1.240304 8 1 0 0.057174 1.854574 -1.204427 9 6 0 0.096407 2.515789 1.480182 10 6 0 -0.643567 1.311656 1.993752 11 8 0 -1.594065 1.192714 2.694950 12 1 0 -0.622066 3.145038 0.938480 13 1 0 0.423136 3.103882 2.347937 14 1 0 1.808740 2.942380 0.222849 15 1 0 3.077297 0.867586 0.817059 16 1 0 2.633915 1.753445 2.270788 17 1 0 1.872158 -1.001909 1.585658 18 1 0 1.418566 -0.106245 3.045020 19 1 0 -0.522023 -0.766745 1.843253 20 1 0 0.413643 -0.944653 -0.380860 21 1 0 -1.088819 -0.007508 -0.335984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.522547 0.000000 3 C 2.512312 1.522617 0.000000 4 C 2.954923 2.495097 1.549711 0.000000 5 C 2.528139 2.554151 2.528139 1.543481 0.000000 6 C 1.549744 2.495078 2.954842 2.519462 1.543467 7 H 2.179581 3.232780 3.344573 2.765919 2.175071 8 H 2.178719 3.239545 3.952047 3.478443 2.181286 9 C 2.952980 2.506462 2.953057 2.514134 1.542404 10 C 2.514172 1.558529 2.514359 2.929685 2.491414 11 O 3.386204 2.356587 3.386489 4.026574 3.661423 12 H 3.351928 3.243134 3.955423 3.494353 2.210290 13 H 3.955300 3.243045 3.351888 2.790674 2.210247 14 H 3.481115 3.646798 3.481099 2.173099 1.092647 15 H 3.344828 3.232893 2.179548 1.093471 2.175085 16 H 3.952052 3.239476 2.178694 1.093910 2.181279 17 H 2.710351 2.108520 1.092578 2.220537 3.277487 18 H 3.430896 2.113413 1.092325 2.220827 3.277487 19 H 2.112537 1.026181 2.112557 3.397452 3.578275 20 H 1.092580 2.108545 2.710516 3.331971 3.277606 21 H 1.092327 2.113365 3.430926 3.942101 3.277364 6 7 8 9 10 6 C 0.000000 7 H 1.093471 0.000000 8 H 1.093910 1.759161 0.000000 9 C 2.514153 3.470173 2.765116 0.000000 10 C 2.929637 3.927591 3.318757 1.503746 0.000000 11 O 4.026464 5.045038 4.286000 2.466554 1.187128 12 H 2.790834 3.793489 2.592048 1.097997 2.115503 13 H 3.494340 4.345860 3.783383 1.098000 2.115509 14 H 2.173099 2.503465 2.507672 2.166784 3.436447 15 H 2.765995 2.561990 3.765859 3.470160 3.927675 16 H 3.478430 3.765827 4.327463 2.764991 3.318707 17 H 3.331670 3.436670 4.386142 3.941906 3.442093 18 H 3.942093 4.410214 4.874013 3.327445 2.714406 19 H 3.397471 4.083928 4.061421 3.359956 2.087384 20 H 2.220542 2.353314 2.939559 3.941925 3.442006 21 H 2.220818 2.943463 2.352625 3.327198 2.714058 11 12 13 14 15 11 O 0.000000 12 H 2.800275 0.000000 13 H 2.800372 1.755195 0.000000 14 H 4.555403 2.542050 2.542043 0.000000 15 H 5.045176 4.345897 3.793307 2.503416 0.000000 16 H 4.286041 3.783251 2.591751 2.507695 1.759165 17 H 4.249895 4.882332 4.420210 4.173570 2.353320 18 H 3.299362 4.378645 3.432451 4.172649 2.943390 19 H 2.390426 4.016300 4.016190 4.670736 4.084019 20 H 4.249687 4.420285 4.882321 4.173701 3.437189 21 H 3.298843 3.432297 4.378377 4.172527 4.410421 16 17 18 19 20 16 H 0.000000 17 H 2.939669 0.000000 18 H 2.352648 1.771355 0.000000 19 H 4.061291 2.419455 2.376213 0.000000 20 H 4.386407 2.449028 3.667350 2.419463 0.000000 21 H 4.873906 3.667278 4.210453 2.376294 1.771340 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408450 -1.047770 1.256173 2 7 0 0.451541 -1.028905 -0.000095 3 6 0 -0.408901 -1.047785 -1.256139 4 6 0 -1.306408 0.215574 -1.259618 5 6 0 -1.018608 1.059718 0.000114 6 6 0 -1.306133 0.215503 1.259845 7 1 0 -2.359614 -0.076735 1.281173 8 1 0 -1.117119 0.801750 2.163850 9 6 0 0.466133 1.477514 -0.000064 10 6 0 1.338463 0.252649 -0.000117 11 8 0 2.516562 0.106520 -0.000130 12 1 0 0.734642 2.080382 0.877462 13 1 0 0.734392 2.080289 -0.877733 14 1 0 -1.647836 1.952999 0.000200 15 1 0 -2.359926 -0.076537 -1.280817 16 1 0 -1.117444 0.801855 -2.163613 17 1 0 -0.977527 -1.980189 -1.224301 18 1 0 0.276735 -1.092300 -2.105312 19 1 0 1.103393 -1.821456 -0.000233 20 1 0 -0.977008 -1.980232 1.224727 21 1 0 0.277458 -1.092069 2.105141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3766778 1.6391375 1.5965548 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.2093829317 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.16D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000228 0.000122 0.000105 Ang= 0.03 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) = -403.705855401 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007194 0.000001039 -0.000012770 2 7 -0.000001797 0.000013297 0.000024192 3 6 -0.000027784 -0.000004178 0.000000129 4 6 0.000004357 0.000004079 -0.000004539 5 6 0.000014080 -0.000009060 -0.000005793 6 6 0.000000048 -0.000006093 0.000000059 7 1 -0.000002335 -0.000013186 -0.000000964 8 1 0.000006098 -0.000001150 0.000001523 9 6 0.000007530 0.000004352 -0.000004408 10 6 0.000006797 0.000000473 0.000001928 11 8 -0.000000364 0.000017197 0.000001615 12 1 0.000011324 0.000005464 -0.000008975 13 1 0.000008728 0.000005386 -0.000007692 14 1 0.000010731 -0.000008414 -0.000008214 15 1 0.000000273 -0.000012924 0.000002245 16 1 0.000001722 -0.000000740 -0.000006801 17 1 -0.000007924 -0.000002675 0.000005998 18 1 -0.000001608 -0.000000058 0.000004271 19 1 -0.000010672 0.000012143 0.000003821 20 1 -0.000007190 -0.000003349 0.000012504 21 1 -0.000004819 -0.000001606 0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027784 RMS 0.000008331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011306 RMS 0.000002447 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= 2.46D-08 DEPred=-1.13D-07 R=-2.18D-01 Trust test=-2.18D-01 RLast= 8.91D-03 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00053 0.00426 0.00627 0.01592 0.01988 Eigenvalues --- 0.02175 0.02914 0.03519 0.03947 0.04152 Eigenvalues --- 0.04403 0.04447 0.04774 0.04818 0.04949 Eigenvalues --- 0.05305 0.05355 0.05602 0.06966 0.07372 Eigenvalues --- 0.07483 0.07764 0.07788 0.07853 0.08337 Eigenvalues --- 0.08462 0.08931 0.09116 0.09585 0.10044 Eigenvalues --- 0.11641 0.12911 0.15127 0.17884 0.18592 Eigenvalues --- 0.23700 0.24798 0.25307 0.26291 0.27201 Eigenvalues --- 0.27896 0.29341 0.29815 0.32819 0.33817 Eigenvalues --- 0.34010 0.34032 0.34060 0.34066 0.34123 Eigenvalues --- 0.34196 0.34204 0.34229 0.34289 0.34396 Eigenvalues --- 0.39791 1.00484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.40114635D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18094 -0.15087 -0.06326 0.05329 -0.02011 Iteration 1 RMS(Cart)= 0.00012462 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87720 0.00001 0.00007 0.00001 0.00009 2.87728 R2 2.92859 0.00000 -0.00004 0.00002 -0.00002 2.92857 R3 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R4 2.06420 0.00000 -0.00001 0.00000 0.00000 2.06420 R5 2.87733 -0.00001 -0.00003 -0.00001 -0.00004 2.87729 R6 2.94519 -0.00001 0.00001 -0.00005 -0.00004 2.94515 R7 1.93920 0.00000 0.00001 -0.00001 -0.00001 1.93920 R8 2.92853 0.00001 -0.00001 0.00004 0.00004 2.92857 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R11 2.91676 -0.00001 0.00000 -0.00003 -0.00003 2.91673 R12 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R13 2.06719 0.00000 0.00001 -0.00001 0.00000 2.06719 R14 2.91673 0.00000 0.00001 -0.00002 0.00000 2.91673 R15 2.91472 0.00000 0.00000 0.00001 0.00001 2.91473 R16 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R17 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R18 2.06719 0.00000 0.00001 -0.00001 0.00000 2.06719 R19 2.84167 0.00000 0.00000 0.00001 0.00001 2.84168 R20 2.07491 0.00000 0.00001 -0.00001 0.00000 2.07492 R21 2.07492 0.00000 0.00000 0.00000 -0.00001 2.07491 R22 2.24335 0.00000 0.00000 0.00001 0.00000 2.24335 A1 1.89551 0.00000 0.00001 -0.00002 -0.00001 1.89550 A2 1.85538 0.00000 -0.00007 -0.00004 -0.00011 1.85527 A3 1.86200 0.00000 0.00001 0.00004 0.00005 1.86205 A4 1.97613 0.00000 -0.00001 -0.00001 -0.00002 1.97612 A5 1.97680 0.00000 0.00003 0.00004 0.00007 1.97688 A6 1.89075 0.00000 0.00001 -0.00001 0.00000 1.89075 A7 1.94046 0.00000 -0.00012 0.00000 -0.00012 1.94035 A8 1.90883 0.00000 0.00003 0.00004 0.00008 1.90891 A9 1.92766 0.00000 -0.00001 -0.00002 -0.00003 1.92764 A10 1.90898 0.00000 0.00003 -0.00001 0.00003 1.90901 A11 1.92760 0.00000 0.00003 0.00001 0.00004 1.92763 A12 1.84792 0.00000 0.00004 -0.00003 0.00001 1.84793 A13 1.89549 0.00000 0.00002 -0.00001 0.00001 1.89551 A14 1.85527 0.00000 -0.00003 0.00001 -0.00002 1.85525 A15 1.86199 0.00000 0.00005 0.00002 0.00007 1.86206 A16 1.97617 0.00000 -0.00002 -0.00003 -0.00005 1.97612 A17 1.97686 0.00000 -0.00002 0.00003 0.00002 1.97688 A18 1.89078 0.00000 0.00000 -0.00002 -0.00002 1.89076 A19 1.91350 0.00000 0.00001 -0.00002 0.00000 1.91349 A20 1.91798 0.00000 0.00001 -0.00002 -0.00001 1.91797 A21 1.91636 0.00000 0.00001 0.00003 0.00004 1.91641 A22 1.91939 0.00000 0.00004 0.00001 0.00005 1.91943 A23 1.92745 0.00000 -0.00006 -0.00002 -0.00007 1.92738 A24 1.86877 0.00000 -0.00002 0.00001 -0.00001 1.86876 A25 1.90949 0.00000 0.00005 0.00003 0.00008 1.90957 A26 1.90449 0.00000 -0.00003 -0.00001 -0.00004 1.90446 A27 1.91751 0.00000 0.00001 -0.00001 0.00000 1.91751 A28 1.90453 0.00000 -0.00007 0.00000 -0.00006 1.90447 A29 1.91752 0.00000 0.00000 -0.00001 -0.00001 1.91751 A30 1.91017 0.00000 0.00003 -0.00001 0.00002 1.91019 A31 1.91348 0.00000 0.00002 0.00000 0.00002 1.91350 A32 1.91798 0.00000 0.00000 -0.00001 -0.00001 1.91797 A33 1.91636 0.00000 0.00004 0.00000 0.00004 1.91639 A34 1.91938 0.00000 0.00005 0.00000 0.00005 1.91943 A35 1.92748 0.00000 -0.00007 -0.00001 -0.00009 1.92739 A36 1.86876 0.00000 -0.00003 0.00003 0.00000 1.86876 A37 1.91535 0.00000 0.00002 0.00000 0.00001 1.91536 A38 1.96496 0.00000 -0.00003 0.00000 -0.00003 1.96493 A39 1.96490 0.00000 0.00004 -0.00001 0.00003 1.96493 A40 1.88116 0.00000 -0.00003 0.00002 -0.00001 1.88114 A41 1.88116 0.00000 0.00000 -0.00001 -0.00001 1.88115 A42 1.85216 0.00000 -0.00001 0.00001 0.00000 1.85216 A43 1.91735 0.00000 0.00001 -0.00001 0.00000 1.91735 A44 2.05277 0.00000 0.00003 -0.00002 0.00001 2.05278 A45 2.31306 0.00000 -0.00004 0.00002 -0.00001 2.31305 D1 -1.06192 0.00000 -0.00012 -0.00004 -0.00016 -1.06208 D2 1.04797 0.00000 -0.00013 -0.00002 -0.00015 1.04782 D3 3.07499 0.00000 -0.00006 -0.00004 -0.00010 3.07489 D4 1.06981 0.00000 -0.00016 -0.00009 -0.00025 1.06956 D5 -3.10348 0.00000 -0.00017 -0.00007 -0.00024 -3.10372 D6 -1.07647 0.00000 -0.00011 -0.00009 -0.00019 -1.07666 D7 3.08486 0.00000 -0.00017 -0.00010 -0.00027 3.08458 D8 -1.08843 0.00000 -0.00019 -0.00008 -0.00026 -1.08870 D9 0.93858 0.00000 -0.00012 -0.00010 -0.00022 0.93837 D10 -0.00486 0.00000 0.00013 0.00004 0.00018 -0.00468 D11 2.10666 0.00000 0.00021 0.00003 0.00024 2.10690 D12 -2.12538 0.00000 0.00019 0.00006 0.00025 -2.12513 D13 -2.06133 0.00000 0.00021 0.00012 0.00033 -2.06100 D14 0.05019 0.00000 0.00029 0.00010 0.00039 0.05058 D15 2.10134 0.00000 0.00027 0.00013 0.00040 2.10174 D16 2.06028 0.00000 0.00018 0.00010 0.00028 2.06056 D17 -2.11138 0.00000 0.00025 0.00009 0.00034 -2.11104 D18 -0.06024 0.00000 0.00024 0.00012 0.00035 -0.05988 D19 1.06207 0.00000 0.00015 0.00002 0.00017 1.06224 D20 -1.06964 0.00000 0.00018 0.00006 0.00024 -1.06940 D21 -3.08466 0.00000 0.00017 0.00007 0.00024 -3.08442 D22 -1.04774 0.00000 0.00016 -0.00003 0.00013 -1.04761 D23 3.10374 0.00000 0.00019 0.00001 0.00020 3.10394 D24 1.08872 0.00000 0.00018 0.00002 0.00020 1.08892 D25 -3.07481 0.00000 0.00008 0.00001 0.00008 -3.07473 D26 1.07667 0.00000 0.00010 0.00004 0.00015 1.07682 D27 -0.93835 0.00000 0.00010 0.00005 0.00015 -0.93820 D28 -1.06457 0.00000 0.00012 0.00001 0.00012 -1.06445 D29 2.07699 0.00000 0.00008 0.00004 0.00012 2.07711 D30 1.06436 0.00000 0.00001 0.00003 0.00004 1.06440 D31 -2.07727 0.00000 -0.00003 0.00007 0.00004 -2.07723 D32 3.14149 0.00000 0.00009 0.00002 0.00010 -3.14159 D33 -0.00014 0.00000 0.00005 0.00006 0.00010 -0.00004 D34 0.00463 0.00000 -0.00020 0.00000 -0.00020 0.00443 D35 -2.10690 0.00000 -0.00026 0.00001 -0.00026 -2.10716 D36 2.12513 0.00000 -0.00026 -0.00001 -0.00027 2.12486 D37 2.06098 0.00000 -0.00023 -0.00002 -0.00025 2.06072 D38 -0.05056 0.00000 -0.00029 -0.00001 -0.00031 -0.05086 D39 -2.10171 0.00000 -0.00029 -0.00003 -0.00032 -2.10203 D40 -2.06052 0.00000 -0.00026 -0.00005 -0.00031 -2.06083 D41 2.11113 0.00000 -0.00033 -0.00004 -0.00036 2.11077 D42 0.05998 0.00000 -0.00032 -0.00006 -0.00038 0.05960 D43 -1.03766 0.00000 0.00018 -0.00001 0.00017 -1.03749 D44 1.04488 0.00000 0.00011 0.00001 0.00012 1.04500 D45 3.13913 0.00000 0.00014 -0.00001 0.00013 3.13925 D46 1.07302 0.00000 0.00022 -0.00003 0.00019 1.07321 D47 -3.12763 0.00000 0.00016 -0.00002 0.00014 -3.12748 D48 -1.03338 0.00000 0.00018 -0.00004 0.00015 -1.03323 D49 3.13170 0.00000 0.00019 -0.00002 0.00017 3.13187 D50 -1.06894 0.00000 0.00013 -0.00001 0.00012 -1.06883 D51 1.02531 0.00000 0.00015 -0.00003 0.00012 1.02543 D52 1.03780 0.00000 -0.00014 -0.00002 -0.00015 1.03765 D53 -1.07287 0.00000 -0.00018 0.00000 -0.00018 -1.07306 D54 -3.13156 0.00000 -0.00013 -0.00003 -0.00015 -3.13172 D55 -1.04471 0.00000 -0.00010 -0.00002 -0.00012 -1.04484 D56 3.12780 0.00000 -0.00014 -0.00001 -0.00015 3.12764 D57 1.06911 0.00000 -0.00009 -0.00003 -0.00012 1.06898 D58 -3.13899 0.00000 -0.00009 -0.00001 -0.00010 -3.13910 D59 1.03351 0.00000 -0.00013 0.00000 -0.00013 1.03338 D60 -1.02517 0.00000 -0.00008 -0.00002 -0.00010 -1.02528 D61 -1.04287 0.00000 0.00007 -0.00002 0.00005 -1.04282 D62 -3.13806 0.00000 0.00011 -0.00004 0.00008 -3.13798 D63 1.05228 0.00000 0.00011 -0.00004 0.00007 1.05235 D64 1.04274 0.00000 0.00008 0.00001 0.00009 1.04283 D65 -1.05245 0.00000 0.00012 0.00000 0.00012 -1.05233 D66 3.13789 0.00000 0.00012 -0.00001 0.00011 3.13800 D67 3.14155 0.00000 0.00005 0.00000 0.00006 -3.14158 D68 1.04636 0.00000 0.00010 -0.00001 0.00008 1.04645 D69 -1.04649 0.00000 0.00010 -0.00002 0.00008 -1.04641 D70 0.00008 0.00000 -0.00009 -0.00001 -0.00010 -0.00002 D71 -3.14146 0.00000 -0.00005 -0.00005 -0.00010 -3.14156 D72 2.14558 0.00000 -0.00014 0.00000 -0.00014 2.14545 D73 -0.99596 0.00000 -0.00009 -0.00004 -0.00014 -0.99610 D74 -2.14535 0.00000 -0.00015 0.00001 -0.00014 -2.14549 D75 0.99629 0.00000 -0.00011 -0.00003 -0.00014 0.99615 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-8.573140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5497 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5226 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5585 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0262 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5497 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5435 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5435 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5424 -DE/DX = 0.0 ! ! R16 R(5,14) 1.0926 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5037 -DE/DX = 0.0 ! ! R20 R(9,12) 1.098 -DE/DX = 0.0 ! ! R21 R(9,13) 1.098 -DE/DX = 0.0 ! ! R22 R(10,11) 1.1871 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.6045 -DE/DX = 0.0 ! ! A2 A(2,1,20) 106.3054 -DE/DX = 0.0 ! ! A3 A(2,1,21) 106.6848 -DE/DX = 0.0 ! ! A4 A(6,1,20) 113.2241 -DE/DX = 0.0 ! ! A5 A(6,1,21) 113.2625 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1804 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3681 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.4468 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.3764 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.4433 -DE/DX = 0.0 ! ! A12 A(10,2,19) 105.8778 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.6038 -DE/DX = 0.0 ! ! A14 A(2,3,17) 106.299 -DE/DX = 0.0 ! ! A15 A(2,3,18) 106.684 -DE/DX = 0.0 ! ! A16 A(4,3,17) 113.2262 -DE/DX = 0.0 ! ! A17 A(4,3,18) 113.2658 -DE/DX = 0.0 ! ! A18 A(17,3,18) 108.3337 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6353 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.892 -DE/DX = 0.0 ! ! A21 A(3,4,16) 109.7996 -DE/DX = 0.0 ! ! A22 A(5,4,15) 109.9728 -DE/DX = 0.0 ! ! A23 A(5,4,16) 110.4349 -DE/DX = 0.0 ! ! A24 A(15,4,16) 107.0726 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.4057 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1195 -DE/DX = 0.0 ! ! A27 A(4,5,14) 109.865 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1215 -DE/DX = 0.0 ! ! A29 A(6,5,14) 109.8659 -DE/DX = 0.0 ! ! A30 A(9,5,14) 109.4447 -DE/DX = 0.0 ! ! A31 A(1,6,5) 109.6343 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.8923 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7992 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.9726 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.4364 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0723 -DE/DX = 0.0 ! ! A37 A(5,9,10) 109.7417 -DE/DX = 0.0 ! ! A38 A(5,9,12) 112.5839 -DE/DX = 0.0 ! ! A39 A(5,9,13) 112.5803 -DE/DX = 0.0 ! ! A40 A(10,9,12) 107.7823 -DE/DX = 0.0 ! ! A41 A(10,9,13) 107.7826 -DE/DX = 0.0 ! ! A42 A(12,9,13) 106.1209 -DE/DX = 0.0 ! ! A43 A(2,10,9) 109.8563 -DE/DX = 0.0 ! ! A44 A(2,10,11) 117.6151 -DE/DX = 0.0 ! ! A45 A(9,10,11) 132.5287 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.8437 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 60.0445 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 176.1839 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 61.2954 -DE/DX = 0.0 ! ! D5 D(20,1,2,10) -177.8164 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -61.6769 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 176.7492 -DE/DX = 0.0 ! ! D8 D(21,1,2,10) -62.3626 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 53.7768 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.2784 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 120.7029 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -121.7752 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -118.1054 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 2.8759 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 120.3978 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 118.0455 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -120.9731 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) -3.4512 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 60.852 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -61.2856 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -176.7378 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) -60.0313 -DE/DX = 0.0 ! ! D23 D(10,2,3,17) 177.8311 -DE/DX = 0.0 ! ! D24 D(10,2,3,18) 62.3789 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) -176.1736 -DE/DX = 0.0 ! ! D26 D(19,2,3,17) 61.6888 -DE/DX = 0.0 ! ! D27 D(19,2,3,18) -53.7635 -DE/DX = 0.0 ! ! D28 D(1,2,10,9) -60.9953 -DE/DX = 0.0 ! ! D29 D(1,2,10,11) 119.0025 -DE/DX = 0.0 ! ! D30 D(3,2,10,9) 60.9835 -DE/DX = 0.0 ! ! D31 D(3,2,10,11) -119.0187 -DE/DX = 0.0 ! ! D32 D(19,2,10,9) -180.0058 -DE/DX = 0.0 ! ! D33 D(19,2,10,11) -0.008 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.2654 -DE/DX = 0.0 ! ! D35 D(2,3,4,15) -120.7166 -DE/DX = 0.0 ! ! D36 D(2,3,4,16) 121.7611 -DE/DX = 0.0 ! ! D37 D(17,3,4,5) 118.0852 -DE/DX = 0.0 ! ! D38 D(17,3,4,15) -2.8968 -DE/DX = 0.0 ! ! D39 D(17,3,4,16) -120.419 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) -118.059 -DE/DX = 0.0 ! ! D41 D(18,3,4,15) 120.959 -DE/DX = 0.0 ! ! D42 D(18,3,4,16) 3.4367 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -59.4535 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) 59.8671 -DE/DX = 0.0 ! ! D45 D(3,4,5,14) 179.8587 -DE/DX = 0.0 ! ! D46 D(15,4,5,6) 61.4796 -DE/DX = 0.0 ! ! D47 D(15,4,5,9) -179.1998 -DE/DX = 0.0 ! ! D48 D(15,4,5,14) -59.2081 -DE/DX = 0.0 ! ! D49 D(16,4,5,6) 179.4334 -DE/DX = 0.0 ! ! D50 D(16,4,5,9) -61.246 -DE/DX = 0.0 ! ! D51 D(16,4,5,14) 58.7457 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 59.4617 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -61.4711 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) -179.4253 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -59.8577 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) 179.2095 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) 61.2553 -DE/DX = 0.0 ! ! D58 D(14,5,6,1) -179.8511 -DE/DX = 0.0 ! ! D59 D(14,5,6,7) 59.216 -DE/DX = 0.0 ! ! D60 D(14,5,6,8) -58.7382 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) -59.7522 -DE/DX = 0.0 ! ! D62 D(4,5,9,12) -179.7975 -DE/DX = 0.0 ! ! D63 D(4,5,9,13) 60.2911 -DE/DX = 0.0 ! ! D64 D(6,5,9,10) 59.7446 -DE/DX = 0.0 ! ! D65 D(6,5,9,12) -60.3007 -DE/DX = 0.0 ! ! D66 D(6,5,9,13) 179.7879 -DE/DX = 0.0 ! ! D67 D(14,5,9,10) -180.0026 -DE/DX = 0.0 ! ! D68 D(14,5,9,12) 59.9521 -DE/DX = 0.0 ! ! D69 D(14,5,9,13) -59.9593 -DE/DX = 0.0 ! ! D70 D(5,9,10,2) 0.0047 -DE/DX = 0.0 ! ! D71 D(5,9,10,11) -179.9927 -DE/DX = 0.0 ! ! D72 D(12,9,10,2) 122.9329 -DE/DX = 0.0 ! ! D73 D(12,9,10,11) -57.0645 -DE/DX = 0.0 ! ! D74 D(13,9,10,2) -122.9192 -DE/DX = 0.0 ! ! D75 D(13,9,10,11) 57.0834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031284 0.001125 -0.062623 2 7 0 0.026888 0.010383 1.458784 3 6 0 1.464852 -0.057667 1.954758 4 6 0 2.228389 1.184277 1.429220 5 6 0 1.274695 2.064057 0.593285 6 6 0 0.728134 1.243147 -0.594010 7 1 0 1.551687 0.927324 -1.240304 8 1 0 0.057174 1.854574 -1.204427 9 6 0 0.096407 2.515789 1.480182 10 6 0 -0.643567 1.311656 1.993752 11 8 0 -1.594065 1.192714 2.694950 12 1 0 -0.622066 3.145038 0.938480 13 1 0 0.423136 3.103882 2.347937 14 1 0 1.808740 2.942380 0.222849 15 1 0 3.077297 0.867586 0.817059 16 1 0 2.633915 1.753445 2.270788 17 1 0 1.872158 -1.001909 1.585658 18 1 0 1.418566 -0.106245 3.045020 19 1 0 -0.522023 -0.766745 1.843253 20 1 0 0.413643 -0.944653 -0.380860 21 1 0 -1.088819 -0.007508 -0.335984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.522547 0.000000 3 C 2.512312 1.522617 0.000000 4 C 2.954923 2.495097 1.549711 0.000000 5 C 2.528139 2.554151 2.528139 1.543481 0.000000 6 C 1.549744 2.495078 2.954842 2.519462 1.543467 7 H 2.179581 3.232780 3.344573 2.765919 2.175071 8 H 2.178719 3.239545 3.952047 3.478443 2.181286 9 C 2.952980 2.506462 2.953057 2.514134 1.542404 10 C 2.514172 1.558529 2.514359 2.929685 2.491414 11 O 3.386204 2.356587 3.386489 4.026574 3.661423 12 H 3.351928 3.243134 3.955423 3.494353 2.210290 13 H 3.955300 3.243045 3.351888 2.790674 2.210247 14 H 3.481115 3.646798 3.481099 2.173099 1.092647 15 H 3.344828 3.232893 2.179548 1.093471 2.175085 16 H 3.952052 3.239476 2.178694 1.093910 2.181279 17 H 2.710351 2.108520 1.092578 2.220537 3.277487 18 H 3.430896 2.113413 1.092325 2.220827 3.277487 19 H 2.112537 1.026181 2.112557 3.397452 3.578275 20 H 1.092580 2.108545 2.710516 3.331971 3.277606 21 H 1.092327 2.113365 3.430926 3.942101 3.277364 6 7 8 9 10 6 C 0.000000 7 H 1.093471 0.000000 8 H 1.093910 1.759161 0.000000 9 C 2.514153 3.470173 2.765116 0.000000 10 C 2.929637 3.927591 3.318757 1.503746 0.000000 11 O 4.026464 5.045038 4.286000 2.466554 1.187128 12 H 2.790834 3.793489 2.592048 1.097997 2.115503 13 H 3.494340 4.345860 3.783383 1.098000 2.115509 14 H 2.173099 2.503465 2.507672 2.166784 3.436447 15 H 2.765995 2.561990 3.765859 3.470160 3.927675 16 H 3.478430 3.765827 4.327463 2.764991 3.318707 17 H 3.331670 3.436670 4.386142 3.941906 3.442093 18 H 3.942093 4.410214 4.874013 3.327445 2.714406 19 H 3.397471 4.083928 4.061421 3.359956 2.087384 20 H 2.220542 2.353314 2.939559 3.941925 3.442006 21 H 2.220818 2.943463 2.352625 3.327198 2.714058 11 12 13 14 15 11 O 0.000000 12 H 2.800275 0.000000 13 H 2.800372 1.755195 0.000000 14 H 4.555403 2.542050 2.542043 0.000000 15 H 5.045176 4.345897 3.793307 2.503416 0.000000 16 H 4.286041 3.783251 2.591751 2.507695 1.759165 17 H 4.249895 4.882332 4.420210 4.173570 2.353320 18 H 3.299362 4.378645 3.432451 4.172649 2.943390 19 H 2.390426 4.016300 4.016190 4.670736 4.084019 20 H 4.249687 4.420285 4.882321 4.173701 3.437189 21 H 3.298843 3.432297 4.378377 4.172527 4.410421 16 17 18 19 20 16 H 0.000000 17 H 2.939669 0.000000 18 H 2.352648 1.771355 0.000000 19 H 4.061291 2.419455 2.376213 0.000000 20 H 4.386407 2.449028 3.667350 2.419463 0.000000 21 H 4.873906 3.667278 4.210453 2.376294 1.771340 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408450 -1.047770 1.256173 2 7 0 0.451541 -1.028905 -0.000095 3 6 0 -0.408901 -1.047785 -1.256139 4 6 0 -1.306408 0.215574 -1.259618 5 6 0 -1.018608 1.059718 0.000114 6 6 0 -1.306133 0.215503 1.259845 7 1 0 -2.359614 -0.076735 1.281173 8 1 0 -1.117119 0.801750 2.163850 9 6 0 0.466133 1.477514 -0.000064 10 6 0 1.338463 0.252649 -0.000117 11 8 0 2.516562 0.106520 -0.000130 12 1 0 0.734642 2.080382 0.877462 13 1 0 0.734392 2.080289 -0.877733 14 1 0 -1.647836 1.952999 0.000200 15 1 0 -2.359926 -0.076537 -1.280817 16 1 0 -1.117444 0.801855 -2.163613 17 1 0 -0.977527 -1.980189 -1.224301 18 1 0 0.276735 -1.092300 -2.105312 19 1 0 1.103393 -1.821456 -0.000233 20 1 0 -0.977008 -1.980232 1.224727 21 1 0 0.277458 -1.092069 2.105141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3766778 1.6391375 1.5965548 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35698 -14.62905 -10.50876 -10.42225 -10.42224 Alpha occ. eigenvalues -- -10.38041 -10.37523 -10.36427 -10.36426 -1.27286 Alpha occ. eigenvalues -- -1.17606 -1.00506 -0.95462 -0.93390 -0.84238 Alpha occ. eigenvalues -- -0.82209 -0.79853 -0.74518 -0.70492 -0.68575 Alpha occ. eigenvalues -- -0.67058 -0.63126 -0.62464 -0.61260 -0.61067 Alpha occ. eigenvalues -- -0.60711 -0.58259 -0.57635 -0.57472 -0.52468 Alpha occ. eigenvalues -- -0.51797 -0.50243 -0.49702 -0.46452 Alpha virt. eigenvalues -- -0.21479 -0.13044 -0.07993 -0.07507 -0.06754 Alpha virt. eigenvalues -- -0.04892 -0.04005 -0.03256 -0.02869 -0.01959 Alpha virt. eigenvalues -- -0.00358 -0.00091 0.00885 0.01502 0.02611 Alpha virt. eigenvalues -- 0.04106 0.06149 0.06504 0.08263 0.08935 Alpha virt. eigenvalues -- 0.14013 0.14796 0.15557 0.30475 0.31786 Alpha virt. eigenvalues -- 0.33023 0.33543 0.36412 0.40058 0.41174 Alpha virt. eigenvalues -- 0.43410 0.43975 0.46797 0.48015 0.48607 Alpha virt. eigenvalues -- 0.49572 0.51511 0.53293 0.55690 0.57716 Alpha virt. eigenvalues -- 0.57742 0.62081 0.62829 0.63852 0.66416 Alpha virt. eigenvalues -- 0.66452 0.68033 0.68224 0.70327 0.70810 Alpha virt. eigenvalues -- 0.71293 0.74768 0.74908 0.76258 0.77711 Alpha virt. eigenvalues -- 0.79326 0.79977 0.81563 0.83800 0.87412 Alpha virt. eigenvalues -- 0.91152 1.01005 1.06814 1.09500 1.11204 Alpha virt. eigenvalues -- 1.20626 1.21455 1.29533 1.31756 1.33032 Alpha virt. eigenvalues -- 1.39622 1.45143 1.45702 1.50698 1.51104 Alpha virt. eigenvalues -- 1.53949 1.54365 1.57563 1.62709 1.62971 Alpha virt. eigenvalues -- 1.66451 1.72211 1.72440 1.73640 1.76350 Alpha virt. eigenvalues -- 1.77252 1.80691 1.83421 1.86068 1.87385 Alpha virt. eigenvalues -- 1.89186 1.90582 1.92624 2.00284 2.02005 Alpha virt. eigenvalues -- 2.04994 2.07431 2.10593 2.17186 2.17443 Alpha virt. eigenvalues -- 2.21248 2.23164 2.26789 2.29263 2.32692 Alpha virt. eigenvalues -- 2.35792 2.43103 2.46574 2.46685 2.49754 Alpha virt. eigenvalues -- 2.52254 2.56822 2.58354 2.62814 2.82613 Alpha virt. eigenvalues -- 2.86546 3.84957 3.89336 4.04694 4.09752 Alpha virt. eigenvalues -- 4.12653 4.27990 4.38436 4.45654 4.60415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092513 0.196188 -0.034726 -0.011547 -0.048129 0.336822 2 N 0.196188 7.153114 0.196173 -0.035107 -0.011331 -0.035113 3 C -0.034726 0.196173 5.092480 0.336828 -0.048135 -0.011544 4 C -0.011547 -0.035107 0.336828 5.074127 0.367698 -0.052401 5 C -0.048129 -0.011331 -0.048135 0.367698 5.016992 0.367698 6 C 0.336822 -0.035113 -0.011544 -0.052401 0.367698 5.074125 7 H -0.033641 0.002115 0.000014 -0.003776 -0.029455 0.382140 8 H -0.035419 0.002144 0.000019 0.004815 -0.030638 0.382107 9 C -0.001818 -0.116366 -0.001815 -0.051442 0.306157 -0.051443 10 C -0.022726 0.129966 -0.022716 -0.012761 -0.028572 -0.012761 11 O -0.000258 -0.077703 -0.000256 0.000034 0.002573 0.000034 12 H -0.000530 0.003372 0.000068 0.004269 -0.028320 -0.002254 13 H 0.000068 0.003371 -0.000530 -0.002256 -0.028324 0.004270 14 H 0.004887 -0.000341 0.004887 -0.031663 0.385174 -0.031663 15 H 0.000013 0.002115 -0.033642 0.382140 -0.029451 -0.003775 16 H 0.000019 0.002144 -0.035421 0.382106 -0.030642 0.004815 17 H -0.003258 -0.031494 0.381276 -0.026087 0.002179 0.000256 18 H 0.003581 -0.034533 0.381619 -0.027230 0.001612 -0.000091 19 H -0.018008 0.281188 -0.018006 0.002875 0.000356 0.002876 20 H 0.381277 -0.031490 -0.003260 0.000256 0.002180 -0.026086 21 H 0.381619 -0.034544 0.003581 -0.000091 0.001611 -0.027232 7 8 9 10 11 12 1 C -0.033641 -0.035419 -0.001818 -0.022726 -0.000258 -0.000530 2 N 0.002115 0.002144 -0.116366 0.129966 -0.077703 0.003372 3 C 0.000014 0.000019 -0.001815 -0.022716 -0.000256 0.000068 4 C -0.003776 0.004815 -0.051442 -0.012761 0.000034 0.004269 5 C -0.029455 -0.030638 0.306157 -0.028572 0.002573 -0.028320 6 C 0.382140 0.382107 -0.051443 -0.012761 0.000034 -0.002254 7 H 0.503553 -0.025297 0.004590 0.000243 0.000002 -0.000019 8 H -0.025297 0.507495 -0.003315 -0.000009 -0.000014 0.003418 9 C 0.004590 -0.003315 5.288410 0.347886 -0.056688 0.365641 10 C 0.000243 -0.000009 0.347886 4.503114 0.611939 -0.029077 11 O 0.000002 -0.000014 -0.056688 0.611939 7.841493 -0.001701 12 H -0.000019 0.003418 0.365641 -0.029077 -0.001701 0.460777 13 H -0.000118 0.000001 0.365641 -0.029077 -0.001701 -0.014995 14 H -0.002864 -0.002647 -0.029059 0.002971 -0.000047 -0.002532 15 H 0.003797 0.000009 0.004590 0.000243 0.000002 -0.000118 16 H 0.000009 -0.000140 -0.003317 -0.000009 -0.000014 0.000001 17 H -0.000113 0.000010 -0.000455 0.002124 -0.000079 0.000006 18 H 0.000000 0.000008 0.000974 0.000437 0.000778 0.000000 19 H -0.000108 -0.000099 0.005243 -0.009985 0.010560 -0.000122 20 H -0.007103 0.002886 -0.000455 0.002124 -0.000079 0.000033 21 H 0.002819 -0.007119 0.000975 0.000439 0.000779 -0.000074 13 14 15 16 17 18 1 C 0.000068 0.004887 0.000013 0.000019 -0.003258 0.003581 2 N 0.003371 -0.000341 0.002115 0.002144 -0.031494 -0.034533 3 C -0.000530 0.004887 -0.033642 -0.035421 0.381276 0.381619 4 C -0.002256 -0.031663 0.382140 0.382106 -0.026087 -0.027230 5 C -0.028324 0.385174 -0.029451 -0.030642 0.002179 0.001612 6 C 0.004270 -0.031663 -0.003775 0.004815 0.000256 -0.000091 7 H -0.000118 -0.002864 0.003797 0.000009 -0.000113 0.000000 8 H 0.000001 -0.002647 0.000009 -0.000140 0.000010 0.000008 9 C 0.365641 -0.029059 0.004590 -0.003317 -0.000455 0.000974 10 C -0.029077 0.002971 0.000243 -0.000009 0.002124 0.000437 11 O -0.001701 -0.000047 0.000002 -0.000014 -0.000079 0.000778 12 H -0.014995 -0.002532 -0.000118 0.000001 0.000006 0.000000 13 H 0.460783 -0.002532 -0.000019 0.003420 0.000033 -0.000074 14 H -0.002532 0.506834 -0.002865 -0.002647 -0.000115 -0.000077 15 H -0.000019 -0.002865 0.503542 -0.025296 -0.007103 0.002819 16 H 0.003420 -0.002647 -0.025296 0.507508 0.002887 -0.007119 17 H 0.000033 -0.000115 -0.007103 0.002887 0.477846 -0.025346 18 H -0.000074 -0.000077 0.002819 -0.007119 -0.025346 0.474168 19 H -0.000122 0.000022 -0.000108 -0.000099 -0.002825 -0.001374 20 H 0.000006 -0.000115 -0.000113 0.000010 0.005168 -0.000004 21 H 0.000000 -0.000077 0.000000 0.000008 -0.000004 -0.000163 19 20 21 1 C -0.018008 0.381277 0.381619 2 N 0.281188 -0.031490 -0.034544 3 C -0.018006 -0.003260 0.003581 4 C 0.002875 0.000256 -0.000091 5 C 0.000356 0.002180 0.001611 6 C 0.002876 -0.026086 -0.027232 7 H -0.000108 -0.007103 0.002819 8 H -0.000099 0.002886 -0.007119 9 C 0.005243 -0.000455 0.000975 10 C -0.009985 0.002124 0.000439 11 O 0.010560 -0.000079 0.000779 12 H -0.000122 0.000033 -0.000074 13 H -0.000122 0.000006 0.000000 14 H 0.000022 -0.000115 -0.000077 15 H -0.000108 -0.000113 0.000000 16 H -0.000099 0.000010 0.000008 17 H -0.002825 0.005168 -0.000004 18 H -0.001374 -0.000004 -0.000163 19 H 0.343079 -0.002826 -0.001373 20 H -0.002826 0.477832 -0.025344 21 H -0.001373 -0.025344 0.474173 Mulliken charges: 1 1 C -0.186928 2 N -0.563867 3 C -0.186895 4 C -0.300787 5 C -0.141233 6 C -0.300779 7 H 0.203213 8 H 0.201786 9 C -0.373933 10 C 0.566207 11 O -0.329651 12 H 0.242158 13 H 0.242155 14 H 0.204467 15 H 0.203220 16 H 0.201779 17 H 0.225097 18 H 0.230015 19 H 0.408857 20 H 0.225104 21 H 0.230014 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268190 2 N -0.155010 3 C 0.268217 4 C 0.104212 5 C 0.063235 6 C 0.104220 9 C 0.110380 10 C 0.566207 11 O -0.329651 Electronic spatial extent (au): = 979.6042 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9888 Y= -1.8541 Z= -0.0002 Tot= 2.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2393 YY= -39.4785 ZZ= -43.6071 XY= -0.8167 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4643 YY= 5.2965 ZZ= 1.1679 XY= -0.8167 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4221 YYY= -7.6669 ZZZ= -0.0007 XYY= 5.1222 XXY= -3.6062 XXZ= 0.0004 XZZ= 1.6233 YZZ= -2.9353 YYZ= -0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.9776 YYYY= -303.8170 ZZZZ= -308.4477 XXXY= -4.9803 XXXZ= 0.0024 YYYX= -1.7800 YYYZ= 0.0011 ZZZX= -0.0007 ZZZY= 0.0014 XXYY= -132.6983 XXZZ= -136.8076 YYZZ= -101.9972 XXYZ= 0.0013 YYXZ= -0.0017 ZZXY= 0.5245 N-N= 4.952093829317D+02 E-N=-1.914602562263D+03 KE= 3.998479920761D+02 B after Tr= 0.026137 -0.005227 -0.050371 Rot= 0.999916 0.002492 0.012699 0.000803 Ang= 1.49 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 C,2,B9,1,A8,6,D7,0 O,10,B10,2,A9,1,D8,0 H,9,B11,10,A10,2,D9,0 H,9,B12,10,A11,2,D10,0 H,5,B13,6,A12,1,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 H,3,B16,4,A15,5,D14,0 H,3,B17,4,A16,5,D15,0 H,2,B18,1,A17,6,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.5225471 B2=1.5226169 B3=1.54971143 B4=1.54348072 B5=1.54974434 B6=1.09347119 B7=1.09390986 B8=1.54240394 B9=1.55852888 B10=1.18712751 B11=1.09799726 B12=1.09800018 B13=1.09264728 B14=1.09347111 B15=1.09391014 B16=1.09257799 B17=1.09232497 B18=1.02618123 B19=1.09257998 B20=1.09232741 A1=111.18039952 A2=108.6037968 A3=109.63534623 A4=108.60452064 A5=109.89232276 A6=109.79923752 A7=109.12145381 A8=109.36809267 A9=117.61505794 A10=107.78226666 A11=107.78257589 A12=109.86592773 A13=109.97275328 A14=110.43486671 A15=113.22622407 A16=113.26579533 A17=110.44680561 A18=106.30540642 A19=106.68479492 D1=60.85201497 D2=0.26537272 D3=-60.84372382 D4=120.70294893 D5=-121.77516503 D6=-59.85767368 D7=60.04446533 D8=119.00251776 D9=122.93287504 D10=-122.91923842 D11=-179.85112393 D12=61.47964673 D13=179.43339865 D14=118.08524104 D15=-118.05904597 D16=176.18390137 D17=61.29542507 D18=176.74919086 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C7H12N1O1(1+)\BESSELMAN\26-F eb-2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H12ON(+1) N -protonated 2-quinuclidone\\1,1\C,-0.0600466402,0.0064370904,-0.057390 2176\N,-0.0018740889,0.0156952135,1.4640169954\C,1.4360900515,-0.05235 51806,1.9599912744\C,2.1996266863,1.1895895493,1.434452872\C,1.2459323 442,2.0693693211,0.5985178379\C,0.6993715802,1.248459443,-0.5887770525 \H,1.5229247993,0.932636469,-1.2350704757\H,0.0284118681,1.8598865767, -1.1991938816\C,0.067644568,2.5211013588,1.485414682\C,-0.6723294243,1 .316968021,1.9989852246\O,-1.6228270907,1.1980256966,2.7001832291\H,-0 .6508285318,3.1503500292,0.9437131948\H,0.3943738058,3.1091941046,2.35 31700115\H,1.7799780275,2.9476918132,0.2280817495\H,3.0485344943,0.872 8978618,0.8222919698\H,2.6051524713,1.7587567488,2.276021016\H,1.84339 61678,-0.9965973618,1.5908908775\H,1.3898038639,-0.1009328286,3.050253 4626\H,-0.5507853387,-0.761432561,1.8484864634\H,0.3848812679,-0.93934 07016,-0.3756268095\H,-1.1175808485,-0.0021957195,-0.3307508663\\Versi on=EM64L-G09RevD.01\State=1-A\HF=-403.7058554\RMSD=7.911e-09\RMSF=8.33 1e-06\Dipole=0.604538,-0.7470753,-0.4698452\Quadrupole=-2.7535726,3.90 35709,-1.1499984,0.6908588,2.70548,-0.424116\PG=C01 [X(C7H12N1O1)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 22 minutes 14.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:41:20 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.chk" --------------------------------------- C7H12ON(+1) N-protonated 2-quinuclidone --------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0312844263,0.0011249662,-0.0626233434 N,0,0.0268881251,0.0103830892,1.4587838695 C,0,1.4648522655,-0.0576673048,1.9547581486 C,0,2.2283889003,1.1842774251,1.4292197462 C,0,1.2746945582,2.0640571969,0.5932847121 C,0,0.7281337942,1.2431473188,-0.5940101784 H,0,1.5516870133,0.9273243447,-1.2403036016 H,0,0.057174082,1.8545744525,-1.2044270075 C,0,0.096406782,2.5157892346,1.4801815561 C,0,-0.6435672104,1.3116558968,1.9937520988 O,0,-1.5940648767,1.1927135724,2.6949501033 H,0,-0.6220663179,3.145037905,0.9384800689 H,0,0.4231360197,3.1038819804,2.3479368856 H,0,1.8087402414,2.942379689,0.2228486236 H,0,3.0772967083,0.8675857375,0.8170588439 H,0,2.6339146853,1.7534446246,2.2707878901 H,0,1.8721583817,-1.001909486,1.5856577517 H,0,1.4185660778,-0.1062449529,3.0450203367 H,0,-0.5220231248,-0.7667446852,1.8432533375 H,0,0.4136434819,-0.9446528258,-0.3808599354 H,0,-1.0888186346,-0.0075078438,-0.3359839922 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5497 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5226 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5585 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0262 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5497 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0923 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5435 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5435 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.5424 calculate D2E/DX2 analytically ! ! R16 R(5,14) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5037 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.098 calculate D2E/DX2 analytically ! ! R21 R(9,13) 1.098 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.1871 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.6045 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 106.3054 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 106.6848 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 113.2241 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 113.2625 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.332 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1804 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.3681 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 110.4468 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.3764 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.4433 calculate D2E/DX2 analytically ! ! A12 A(10,2,19) 105.8778 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.6038 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 106.299 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 106.684 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 113.2262 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 113.2658 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 108.3337 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.6353 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 109.892 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 109.7996 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 109.9728 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 110.4349 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 107.0726 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.4057 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.1195 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 109.865 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.1215 calculate D2E/DX2 analytically ! ! A29 A(6,5,14) 109.8659 calculate D2E/DX2 analytically ! ! A30 A(9,5,14) 109.4447 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 109.6343 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 109.8923 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.7992 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.9726 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 110.4364 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 107.0723 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 109.7417 calculate D2E/DX2 analytically ! ! A38 A(5,9,12) 112.5839 calculate D2E/DX2 analytically ! ! A39 A(5,9,13) 112.5803 calculate D2E/DX2 analytically ! ! A40 A(10,9,12) 107.7823 calculate D2E/DX2 analytically ! ! A41 A(10,9,13) 107.7826 calculate D2E/DX2 analytically ! ! A42 A(12,9,13) 106.1209 calculate D2E/DX2 analytically ! ! A43 A(2,10,9) 109.8563 calculate D2E/DX2 analytically ! ! A44 A(2,10,11) 117.6151 calculate D2E/DX2 analytically ! ! A45 A(9,10,11) 132.5287 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.8437 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 60.0445 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 176.1839 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 61.2954 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,10) -177.8164 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -61.6769 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 176.7492 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,10) -62.3626 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 53.7768 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.2784 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 120.7029 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -121.7752 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -118.1054 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 2.8759 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 120.3978 calculate D2E/DX2 analytically ! ! D16 D(21,1,6,5) 118.0455 calculate D2E/DX2 analytically ! ! D17 D(21,1,6,7) -120.9731 calculate D2E/DX2 analytically ! ! D18 D(21,1,6,8) -3.4512 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 60.852 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -61.2856 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) -176.7378 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,4) -60.0313 calculate D2E/DX2 analytically ! ! D23 D(10,2,3,17) 177.8311 calculate D2E/DX2 analytically ! ! D24 D(10,2,3,18) 62.3789 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) -176.1736 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,17) 61.6888 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,18) -53.7635 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,9) -60.9953 calculate D2E/DX2 analytically ! ! D29 D(1,2,10,11) 119.0025 calculate D2E/DX2 analytically ! ! D30 D(3,2,10,9) 60.9835 calculate D2E/DX2 analytically ! ! D31 D(3,2,10,11) -119.0187 calculate D2E/DX2 analytically ! ! D32 D(19,2,10,9) 179.9942 calculate D2E/DX2 analytically ! ! D33 D(19,2,10,11) -0.008 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.2654 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,15) -120.7166 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,16) 121.7611 calculate D2E/DX2 analytically ! ! D37 D(17,3,4,5) 118.0852 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,15) -2.8968 calculate D2E/DX2 analytically ! ! D39 D(17,3,4,16) -120.419 calculate D2E/DX2 analytically ! ! D40 D(18,3,4,5) -118.059 calculate D2E/DX2 analytically ! ! D41 D(18,3,4,15) 120.959 calculate D2E/DX2 analytically ! ! D42 D(18,3,4,16) 3.4367 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -59.4535 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) 59.8671 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,14) 179.8587 calculate D2E/DX2 analytically ! ! D46 D(15,4,5,6) 61.4796 calculate D2E/DX2 analytically ! ! D47 D(15,4,5,9) -179.1998 calculate D2E/DX2 analytically ! ! D48 D(15,4,5,14) -59.2081 calculate D2E/DX2 analytically ! ! D49 D(16,4,5,6) 179.4334 calculate D2E/DX2 analytically ! ! D50 D(16,4,5,9) -61.246 calculate D2E/DX2 analytically ! ! D51 D(16,4,5,14) 58.7457 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) 59.4617 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,7) -61.4711 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,8) -179.4253 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,1) -59.8577 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,7) 179.2095 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,8) 61.2553 calculate D2E/DX2 analytically ! ! D58 D(14,5,6,1) -179.8511 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,7) 59.216 calculate D2E/DX2 analytically ! ! D60 D(14,5,6,8) -58.7382 calculate D2E/DX2 analytically ! ! D61 D(4,5,9,10) -59.7522 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,12) -179.7975 calculate D2E/DX2 analytically ! ! D63 D(4,5,9,13) 60.2911 calculate D2E/DX2 analytically ! ! D64 D(6,5,9,10) 59.7446 calculate D2E/DX2 analytically ! ! D65 D(6,5,9,12) -60.3007 calculate D2E/DX2 analytically ! ! D66 D(6,5,9,13) 179.7879 calculate D2E/DX2 analytically ! ! D67 D(14,5,9,10) 179.9974 calculate D2E/DX2 analytically ! ! D68 D(14,5,9,12) 59.9521 calculate D2E/DX2 analytically ! ! D69 D(14,5,9,13) -59.9593 calculate D2E/DX2 analytically ! ! D70 D(5,9,10,2) 0.0047 calculate D2E/DX2 analytically ! ! D71 D(5,9,10,11) -179.9927 calculate D2E/DX2 analytically ! ! D72 D(12,9,10,2) 122.9329 calculate D2E/DX2 analytically ! ! D73 D(12,9,10,11) -57.0645 calculate D2E/DX2 analytically ! ! D74 D(13,9,10,2) -122.9192 calculate D2E/DX2 analytically ! ! D75 D(13,9,10,11) 57.0834 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 -0.031284 0.001125 -0.062623 2 7 0 0.026888 0.010383 1.458784 3 6 0 1.464852 -0.057667 1.954758 4 6 0 2.228389 1.184277 1.429220 5 6 0 1.274695 2.064057 0.593285 6 6 0 0.728134 1.243147 -0.594010 7 1 0 1.551687 0.927324 -1.240304 8 1 0 0.057174 1.854574 -1.204427 9 6 0 0.096407 2.515789 1.480182 10 6 0 -0.643567 1.311656 1.993752 11 8 0 -1.594065 1.192714 2.694950 12 1 0 -0.622066 3.145038 0.938480 13 1 0 0.423136 3.103882 2.347937 14 1 0 1.808740 2.942380 0.222849 15 1 0 3.077297 0.867586 0.817059 16 1 0 2.633915 1.753445 2.270788 17 1 0 1.872158 -1.001909 1.585658 18 1 0 1.418566 -0.106245 3.045020 19 1 0 -0.522023 -0.766745 1.843253 20 1 0 0.413643 -0.944653 -0.380860 21 1 0 -1.088819 -0.007508 -0.335984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.522547 0.000000 3 C 2.512312 1.522617 0.000000 4 C 2.954923 2.495097 1.549711 0.000000 5 C 2.528139 2.554151 2.528139 1.543481 0.000000 6 C 1.549744 2.495078 2.954842 2.519462 1.543467 7 H 2.179581 3.232780 3.344573 2.765919 2.175071 8 H 2.178719 3.239545 3.952047 3.478443 2.181286 9 C 2.952980 2.506462 2.953057 2.514134 1.542404 10 C 2.514172 1.558529 2.514359 2.929685 2.491414 11 O 3.386204 2.356587 3.386489 4.026574 3.661423 12 H 3.351928 3.243134 3.955423 3.494353 2.210290 13 H 3.955300 3.243045 3.351888 2.790674 2.210247 14 H 3.481115 3.646798 3.481099 2.173099 1.092647 15 H 3.344828 3.232893 2.179548 1.093471 2.175085 16 H 3.952052 3.239476 2.178694 1.093910 2.181279 17 H 2.710351 2.108520 1.092578 2.220537 3.277487 18 H 3.430896 2.113413 1.092325 2.220827 3.277487 19 H 2.112537 1.026181 2.112557 3.397452 3.578275 20 H 1.092580 2.108545 2.710516 3.331971 3.277606 21 H 1.092327 2.113365 3.430926 3.942101 3.277364 6 7 8 9 10 6 C 0.000000 7 H 1.093471 0.000000 8 H 1.093910 1.759161 0.000000 9 C 2.514153 3.470173 2.765116 0.000000 10 C 2.929637 3.927591 3.318757 1.503746 0.000000 11 O 4.026464 5.045038 4.286000 2.466554 1.187128 12 H 2.790834 3.793489 2.592048 1.097997 2.115503 13 H 3.494340 4.345860 3.783383 1.098000 2.115509 14 H 2.173099 2.503465 2.507672 2.166784 3.436447 15 H 2.765995 2.561990 3.765859 3.470160 3.927675 16 H 3.478430 3.765827 4.327463 2.764991 3.318707 17 H 3.331670 3.436670 4.386142 3.941906 3.442093 18 H 3.942093 4.410214 4.874013 3.327445 2.714406 19 H 3.397471 4.083928 4.061421 3.359956 2.087384 20 H 2.220542 2.353314 2.939559 3.941925 3.442006 21 H 2.220818 2.943463 2.352625 3.327198 2.714058 11 12 13 14 15 11 O 0.000000 12 H 2.800275 0.000000 13 H 2.800372 1.755195 0.000000 14 H 4.555403 2.542050 2.542043 0.000000 15 H 5.045176 4.345897 3.793307 2.503416 0.000000 16 H 4.286041 3.783251 2.591751 2.507695 1.759165 17 H 4.249895 4.882332 4.420210 4.173570 2.353320 18 H 3.299362 4.378645 3.432451 4.172649 2.943390 19 H 2.390426 4.016300 4.016190 4.670736 4.084019 20 H 4.249687 4.420285 4.882321 4.173701 3.437189 21 H 3.298843 3.432297 4.378377 4.172527 4.410421 16 17 18 19 20 16 H 0.000000 17 H 2.939669 0.000000 18 H 2.352648 1.771355 0.000000 19 H 4.061291 2.419455 2.376213 0.000000 20 H 4.386407 2.449028 3.667350 2.419463 0.000000 21 H 4.873906 3.667278 4.210453 2.376294 1.771340 21 21 H 0.000000 Stoichiometry C7H12NO(1+) Framework group C1[X(C7H12NO)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408450 -1.047770 1.256173 2 7 0 0.451541 -1.028905 -0.000095 3 6 0 -0.408901 -1.047785 -1.256139 4 6 0 -1.306408 0.215574 -1.259618 5 6 0 -1.018608 1.059718 0.000114 6 6 0 -1.306133 0.215503 1.259845 7 1 0 -2.359614 -0.076735 1.281173 8 1 0 -1.117119 0.801750 2.163850 9 6 0 0.466133 1.477514 -0.000064 10 6 0 1.338463 0.252649 -0.000117 11 8 0 2.516562 0.106520 -0.000130 12 1 0 0.734642 2.080382 0.877462 13 1 0 0.734392 2.080289 -0.877733 14 1 0 -1.647836 1.952999 0.000200 15 1 0 -2.359926 -0.076537 -1.280817 16 1 0 -1.117444 0.801855 -2.163613 17 1 0 -0.977527 -1.980189 -1.224301 18 1 0 0.276735 -1.092300 -2.105312 19 1 0 1.103393 -1.821456 -0.000233 20 1 0 -0.977008 -1.980232 1.224727 21 1 0 0.277458 -1.092069 2.105141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3766778 1.6391375 1.5965548 Standard basis: 6-31G(d) (6D, 7F) There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 495.2093829317 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 159 RedAO= T EigKep= 2.16D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "/scratch/webmo-13362/226490/Gau-4068.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) = -403.705855401 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 159 NOA= 34 NOB= 34 NVA= 125 NVB= 125 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.44D-15 1.52D-09 XBig12= 5.43D+01 2.11D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.44D-15 1.52D-09 XBig12= 1.14D+01 1.07D+00. 63 vectors produced by pass 2 Test12= 6.44D-15 1.52D-09 XBig12= 1.53D-01 6.72D-02. 63 vectors produced by pass 3 Test12= 6.44D-15 1.52D-09 XBig12= 5.91D-04 3.43D-03. 63 vectors produced by pass 4 Test12= 6.44D-15 1.52D-09 XBig12= 5.96D-07 1.70D-04. 30 vectors produced by pass 5 Test12= 6.44D-15 1.52D-09 XBig12= 3.92D-10 3.20D-06. 3 vectors produced by pass 6 Test12= 6.44D-15 1.52D-09 XBig12= 2.35D-13 5.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 348 with 66 vectors. Isotropic polarizability for W= 0.000000 71.87 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35698 -14.62905 -10.50876 -10.42225 -10.42224 Alpha occ. eigenvalues -- -10.38041 -10.37523 -10.36427 -10.36426 -1.27286 Alpha occ. eigenvalues -- -1.17606 -1.00506 -0.95462 -0.93390 -0.84238 Alpha occ. eigenvalues -- -0.82209 -0.79853 -0.74518 -0.70492 -0.68575 Alpha occ. eigenvalues -- -0.67058 -0.63126 -0.62464 -0.61260 -0.61067 Alpha occ. eigenvalues -- -0.60711 -0.58259 -0.57635 -0.57472 -0.52468 Alpha occ. eigenvalues -- -0.51797 -0.50243 -0.49702 -0.46452 Alpha virt. eigenvalues -- -0.21479 -0.13044 -0.07993 -0.07507 -0.06754 Alpha virt. eigenvalues -- -0.04892 -0.04005 -0.03256 -0.02868 -0.01959 Alpha virt. eigenvalues -- -0.00358 -0.00091 0.00885 0.01502 0.02611 Alpha virt. eigenvalues -- 0.04106 0.06149 0.06504 0.08263 0.08935 Alpha virt. eigenvalues -- 0.14013 0.14796 0.15557 0.30475 0.31786 Alpha virt. eigenvalues -- 0.33023 0.33543 0.36412 0.40058 0.41174 Alpha virt. eigenvalues -- 0.43410 0.43975 0.46797 0.48015 0.48607 Alpha virt. eigenvalues -- 0.49572 0.51511 0.53293 0.55690 0.57716 Alpha virt. eigenvalues -- 0.57742 0.62081 0.62829 0.63852 0.66416 Alpha virt. eigenvalues -- 0.66452 0.68033 0.68224 0.70327 0.70810 Alpha virt. eigenvalues -- 0.71293 0.74768 0.74908 0.76258 0.77711 Alpha virt. eigenvalues -- 0.79326 0.79977 0.81563 0.83800 0.87412 Alpha virt. eigenvalues -- 0.91152 1.01005 1.06814 1.09500 1.11204 Alpha virt. eigenvalues -- 1.20626 1.21455 1.29533 1.31756 1.33032 Alpha virt. eigenvalues -- 1.39622 1.45143 1.45702 1.50698 1.51104 Alpha virt. eigenvalues -- 1.53949 1.54365 1.57563 1.62709 1.62971 Alpha virt. eigenvalues -- 1.66451 1.72211 1.72440 1.73640 1.76350 Alpha virt. eigenvalues -- 1.77252 1.80691 1.83421 1.86068 1.87385 Alpha virt. eigenvalues -- 1.89186 1.90582 1.92624 2.00284 2.02005 Alpha virt. eigenvalues -- 2.04994 2.07431 2.10593 2.17186 2.17443 Alpha virt. eigenvalues -- 2.21248 2.23164 2.26789 2.29263 2.32692 Alpha virt. eigenvalues -- 2.35792 2.43103 2.46574 2.46685 2.49754 Alpha virt. eigenvalues -- 2.52254 2.56822 2.58354 2.62814 2.82613 Alpha virt. eigenvalues -- 2.86546 3.84957 3.89336 4.04694 4.09752 Alpha virt. eigenvalues -- 4.12653 4.27990 4.38436 4.45654 4.60415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092512 0.196188 -0.034726 -0.011547 -0.048129 0.336822 2 N 0.196188 7.153112 0.196174 -0.035107 -0.011331 -0.035113 3 C -0.034726 0.196174 5.092480 0.336828 -0.048135 -0.011544 4 C -0.011547 -0.035107 0.336828 5.074127 0.367698 -0.052401 5 C -0.048129 -0.011331 -0.048135 0.367698 5.016992 0.367698 6 C 0.336822 -0.035113 -0.011544 -0.052401 0.367698 5.074124 7 H -0.033641 0.002115 0.000014 -0.003776 -0.029455 0.382140 8 H -0.035419 0.002144 0.000019 0.004815 -0.030638 0.382107 9 C -0.001818 -0.116366 -0.001815 -0.051442 0.306157 -0.051443 10 C -0.022726 0.129967 -0.022716 -0.012761 -0.028572 -0.012761 11 O -0.000258 -0.077703 -0.000256 0.000034 0.002573 0.000034 12 H -0.000530 0.003372 0.000068 0.004269 -0.028320 -0.002254 13 H 0.000068 0.003371 -0.000530 -0.002256 -0.028324 0.004270 14 H 0.004887 -0.000341 0.004887 -0.031663 0.385174 -0.031663 15 H 0.000013 0.002115 -0.033642 0.382140 -0.029451 -0.003775 16 H 0.000019 0.002144 -0.035421 0.382106 -0.030642 0.004815 17 H -0.003258 -0.031494 0.381276 -0.026087 0.002179 0.000256 18 H 0.003581 -0.034533 0.381619 -0.027230 0.001612 -0.000091 19 H -0.018008 0.281188 -0.018006 0.002875 0.000356 0.002876 20 H 0.381277 -0.031490 -0.003260 0.000256 0.002180 -0.026086 21 H 0.381619 -0.034544 0.003581 -0.000091 0.001611 -0.027232 7 8 9 10 11 12 1 C -0.033641 -0.035419 -0.001818 -0.022726 -0.000258 -0.000530 2 N 0.002115 0.002144 -0.116366 0.129967 -0.077703 0.003372 3 C 0.000014 0.000019 -0.001815 -0.022716 -0.000256 0.000068 4 C -0.003776 0.004815 -0.051442 -0.012761 0.000034 0.004269 5 C -0.029455 -0.030638 0.306157 -0.028572 0.002573 -0.028320 6 C 0.382140 0.382107 -0.051443 -0.012761 0.000034 -0.002254 7 H 0.503553 -0.025297 0.004590 0.000243 0.000002 -0.000019 8 H -0.025297 0.507496 -0.003315 -0.000009 -0.000014 0.003418 9 C 0.004590 -0.003315 5.288411 0.347886 -0.056688 0.365641 10 C 0.000243 -0.000009 0.347886 4.503115 0.611939 -0.029077 11 O 0.000002 -0.000014 -0.056688 0.611939 7.841493 -0.001701 12 H -0.000019 0.003418 0.365641 -0.029077 -0.001701 0.460777 13 H -0.000118 0.000001 0.365641 -0.029077 -0.001701 -0.014995 14 H -0.002864 -0.002647 -0.029059 0.002971 -0.000047 -0.002532 15 H 0.003797 0.000009 0.004590 0.000243 0.000002 -0.000118 16 H 0.000009 -0.000140 -0.003317 -0.000009 -0.000014 0.000001 17 H -0.000113 0.000010 -0.000455 0.002124 -0.000079 0.000006 18 H 0.000000 0.000008 0.000974 0.000437 0.000778 0.000000 19 H -0.000108 -0.000099 0.005243 -0.009985 0.010560 -0.000122 20 H -0.007103 0.002886 -0.000455 0.002124 -0.000079 0.000033 21 H 0.002819 -0.007119 0.000975 0.000439 0.000779 -0.000074 13 14 15 16 17 18 1 C 0.000068 0.004887 0.000013 0.000019 -0.003258 0.003581 2 N 0.003371 -0.000341 0.002115 0.002144 -0.031494 -0.034533 3 C -0.000530 0.004887 -0.033642 -0.035421 0.381276 0.381619 4 C -0.002256 -0.031663 0.382140 0.382106 -0.026087 -0.027230 5 C -0.028324 0.385174 -0.029451 -0.030642 0.002179 0.001612 6 C 0.004270 -0.031663 -0.003775 0.004815 0.000256 -0.000091 7 H -0.000118 -0.002864 0.003797 0.000009 -0.000113 0.000000 8 H 0.000001 -0.002647 0.000009 -0.000140 0.000010 0.000008 9 C 0.365641 -0.029059 0.004590 -0.003317 -0.000455 0.000974 10 C -0.029077 0.002971 0.000243 -0.000009 0.002124 0.000437 11 O -0.001701 -0.000047 0.000002 -0.000014 -0.000079 0.000778 12 H -0.014995 -0.002532 -0.000118 0.000001 0.000006 0.000000 13 H 0.460783 -0.002532 -0.000019 0.003420 0.000033 -0.000074 14 H -0.002532 0.506834 -0.002865 -0.002647 -0.000115 -0.000077 15 H -0.000019 -0.002865 0.503542 -0.025296 -0.007103 0.002819 16 H 0.003420 -0.002647 -0.025296 0.507508 0.002887 -0.007119 17 H 0.000033 -0.000115 -0.007103 0.002887 0.477846 -0.025346 18 H -0.000074 -0.000077 0.002819 -0.007119 -0.025346 0.474168 19 H -0.000122 0.000022 -0.000108 -0.000099 -0.002825 -0.001374 20 H 0.000006 -0.000115 -0.000113 0.000010 0.005168 -0.000004 21 H 0.000000 -0.000077 0.000000 0.000008 -0.000004 -0.000163 19 20 21 1 C -0.018008 0.381277 0.381619 2 N 0.281188 -0.031490 -0.034544 3 C -0.018006 -0.003260 0.003581 4 C 0.002875 0.000256 -0.000091 5 C 0.000356 0.002180 0.001611 6 C 0.002876 -0.026086 -0.027232 7 H -0.000108 -0.007103 0.002819 8 H -0.000099 0.002886 -0.007119 9 C 0.005243 -0.000455 0.000975 10 C -0.009985 0.002124 0.000439 11 O 0.010560 -0.000079 0.000779 12 H -0.000122 0.000033 -0.000074 13 H -0.000122 0.000006 0.000000 14 H 0.000022 -0.000115 -0.000077 15 H -0.000108 -0.000113 0.000000 16 H -0.000099 0.000010 0.000008 17 H -0.002825 0.005168 -0.000004 18 H -0.001374 -0.000004 -0.000163 19 H 0.343079 -0.002826 -0.001373 20 H -0.002826 0.477832 -0.025344 21 H -0.001373 -0.025344 0.474173 Mulliken charges: 1 1 C -0.186927 2 N -0.563866 3 C -0.186896 4 C -0.300787 5 C -0.141233 6 C -0.300778 7 H 0.203213 8 H 0.201786 9 C -0.373933 10 C 0.566206 11 O -0.329651 12 H 0.242158 13 H 0.242155 14 H 0.204467 15 H 0.203220 16 H 0.201779 17 H 0.225097 18 H 0.230015 19 H 0.408856 20 H 0.225104 21 H 0.230014 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268190 2 N -0.155010 3 C 0.268216 4 C 0.104212 5 C 0.063235 6 C 0.104221 9 C 0.110380 10 C 0.566206 11 O -0.329651 APT charges: 1 1 C 0.248057 2 N -0.501546 3 C 0.248117 4 C 0.051109 5 C 0.125832 6 C 0.051129 7 H 0.014418 8 H 0.011059 9 C -0.092895 10 C 0.964645 11 O -0.557608 12 H 0.057600 13 H 0.057604 14 H 0.006269 15 H 0.014428 16 H 0.011052 17 H 0.026799 18 H 0.028802 19 H 0.179517 20 H 0.026811 21 H 0.028801 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.303669 2 N -0.322029 3 C 0.303718 4 C 0.076589 5 C 0.132101 6 C 0.076607 9 C 0.022309 10 C 0.964645 11 O -0.557608 Electronic spatial extent (au): = 979.6042 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9888 Y= -1.8541 Z= -0.0002 Tot= 2.7190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2393 YY= -39.4785 ZZ= -43.6071 XY= -0.8167 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4643 YY= 5.2965 ZZ= 1.1679 XY= -0.8167 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4221 YYY= -7.6669 ZZZ= -0.0008 XYY= 5.1222 XXY= -3.6062 XXZ= 0.0004 XZZ= 1.6233 YZZ= -2.9353 YYZ= -0.0010 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.9776 YYYY= -303.8171 ZZZZ= -308.4478 XXXY= -4.9803 XXXZ= 0.0024 YYYX= -1.7800 YYYZ= 0.0011 ZZZX= -0.0007 ZZZY= 0.0014 XXYY= -132.6983 XXZZ= -136.8076 YYZZ= -101.9972 XXYZ= 0.0013 YYXZ= -0.0017 ZZXY= 0.5245 N-N= 4.952093829317D+02 E-N=-1.914602556258D+03 KE= 3.998479900933D+02 Exact polarizability: 76.721 0.417 71.357 0.000 0.000 67.524 Approx polarizability: 115.180 0.353 100.926 0.000 0.000 94.795 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -16.8151 -11.3737 -0.0011 -0.0007 -0.0007 13.3211 Low frequencies --- 61.5485 147.3304 258.8893 Diagonal vibrational polarizability: 5.6098606 7.9899949 42.0385301 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 -- 61.0837 147.3047 258.8887 Red. masses -- 2.5985 2.5866 1.8409 Frc consts -- 0.0057 0.0331 0.0727 IR Inten -- 5.2015 2.5376 0.1923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.07 0.18 0.05 0.02 -0.07 -0.10 -0.06 2 7 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 -0.02 0.00 3 6 0.02 0.05 -0.07 -0.18 -0.05 0.02 -0.07 -0.10 0.06 4 6 -0.13 -0.06 0.06 -0.01 0.07 -0.04 0.09 0.02 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 6 6 0.13 0.06 0.06 0.01 -0.07 -0.04 0.09 0.02 0.05 7 1 0.10 0.16 0.25 0.05 -0.20 -0.14 0.06 0.16 0.24 8 1 0.34 0.06 0.01 -0.14 -0.07 -0.01 0.32 0.03 -0.01 9 6 0.00 0.00 -0.15 0.00 0.00 -0.04 -0.02 0.04 0.00 10 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.05 0.00 11 8 0.00 0.00 0.21 0.00 0.00 0.19 -0.01 0.09 0.00 12 1 0.05 0.15 -0.27 0.03 0.01 -0.06 -0.02 0.03 0.00 13 1 -0.05 -0.15 -0.27 -0.03 -0.01 -0.06 -0.02 0.03 0.00 14 1 0.00 0.00 0.02 0.00 0.00 0.05 -0.02 -0.03 0.00 15 1 -0.10 -0.16 0.25 -0.05 0.20 -0.14 0.06 0.16 -0.24 16 1 -0.34 -0.06 0.01 0.14 0.07 -0.01 0.32 0.03 0.01 17 1 0.12 -0.02 -0.19 -0.30 0.04 0.25 -0.21 -0.01 0.28 18 1 0.04 0.22 -0.06 -0.31 -0.27 -0.08 -0.17 -0.34 0.00 19 1 0.00 0.00 -0.07 0.00 0.00 -0.16 0.04 0.01 0.00 20 1 -0.12 0.02 -0.19 0.30 -0.04 0.25 -0.21 -0.01 -0.28 21 1 -0.04 -0.22 -0.06 0.31 0.27 -0.08 -0.17 -0.34 0.00 4 5 6 A A A Frequencies -- 344.1206 353.0135 444.5606 Red. masses -- 2.0042 2.7652 4.7913 Frc consts -- 0.1398 0.2030 0.5579 IR Inten -- 0.0013 0.2395 11.2655 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.05 0.10 0.04 0.09 0.05 -0.05 -0.09 2 7 0.00 0.00 -0.08 -0.04 -0.02 0.00 0.05 0.20 0.00 3 6 -0.03 -0.08 -0.05 0.10 0.04 -0.09 0.05 -0.05 0.09 4 6 -0.05 -0.10 -0.01 0.11 0.04 -0.11 0.03 -0.07 0.04 5 6 0.00 0.00 -0.07 -0.07 -0.04 0.00 0.01 0.04 0.00 6 6 0.05 0.10 -0.01 0.11 0.04 0.11 0.03 -0.07 -0.04 7 1 0.05 0.13 0.15 0.11 0.05 0.37 0.04 -0.11 -0.14 8 1 0.19 0.16 -0.07 0.30 0.16 -0.01 -0.06 -0.15 0.02 9 6 0.00 0.00 0.18 -0.10 -0.01 0.00 -0.01 0.25 0.00 10 6 0.00 0.00 0.00 -0.13 -0.04 0.00 -0.07 0.15 0.00 11 8 0.00 0.00 0.03 -0.13 -0.08 0.00 -0.12 -0.32 0.00 12 1 -0.18 -0.30 0.44 -0.09 -0.02 0.00 -0.06 0.26 0.01 13 1 0.18 0.30 0.44 -0.09 -0.02 0.00 -0.06 0.26 -0.01 14 1 0.00 0.00 -0.14 -0.13 -0.08 0.00 -0.12 -0.06 0.00 15 1 -0.05 -0.13 0.14 0.11 0.05 -0.37 0.04 -0.11 0.14 16 1 -0.19 -0.16 -0.07 0.30 0.16 0.01 -0.06 -0.15 -0.02 17 1 0.01 -0.10 -0.01 0.10 0.04 -0.25 0.09 -0.06 0.28 18 1 -0.06 -0.06 -0.08 0.24 0.11 0.01 -0.02 -0.14 0.04 19 1 0.00 0.00 -0.04 0.00 0.01 0.00 0.26 0.37 0.00 20 1 -0.01 0.10 0.00 0.10 0.04 0.25 0.09 -0.06 -0.28 21 1 0.06 0.06 -0.08 0.23 0.11 -0.01 -0.02 -0.14 -0.04 7 8 9 A A A Frequencies -- 493.4941 507.1554 558.4356 Red. masses -- 4.1632 4.5953 5.2147 Frc consts -- 0.5974 0.6964 0.9581 IR Inten -- 4.5552 0.1625 32.3557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.03 -0.09 0.15 -0.09 0.08 0.07 -0.17 2 7 0.09 0.18 0.00 0.00 0.00 -0.15 0.27 0.00 0.00 3 6 -0.02 0.08 0.03 0.09 -0.15 -0.09 0.08 0.07 0.17 4 6 -0.09 0.02 -0.11 0.17 -0.08 0.16 0.00 0.07 0.10 5 6 -0.19 -0.13 0.00 0.00 0.00 0.20 -0.10 0.15 0.00 6 6 -0.09 0.02 0.11 -0.17 0.08 0.16 0.00 0.07 -0.10 7 1 -0.08 0.00 0.41 -0.17 0.03 -0.01 0.04 -0.05 -0.05 8 1 0.14 0.15 -0.02 -0.26 -0.05 0.26 0.03 -0.01 -0.06 9 6 -0.09 -0.12 0.00 0.00 0.00 -0.01 -0.07 -0.20 0.00 10 6 0.18 0.00 0.00 0.00 0.00 -0.22 -0.18 -0.24 0.00 11 8 0.20 -0.13 0.00 0.00 0.00 0.06 -0.13 0.03 0.00 12 1 -0.20 -0.06 -0.01 0.30 -0.03 -0.08 0.07 -0.25 -0.01 13 1 -0.20 -0.06 0.01 -0.30 0.03 -0.08 0.07 -0.25 0.01 14 1 -0.09 -0.06 0.00 0.00 0.00 -0.03 -0.02 0.21 0.00 15 1 -0.08 0.00 -0.41 0.17 -0.03 -0.01 0.04 -0.05 0.05 16 1 0.14 0.15 0.02 0.26 0.05 0.26 0.03 -0.01 0.06 17 1 0.01 0.07 0.27 0.04 -0.13 -0.08 0.04 0.10 0.39 18 1 -0.11 -0.07 -0.03 0.01 -0.14 -0.16 -0.11 -0.06 0.02 19 1 -0.02 0.08 0.00 0.00 0.00 0.09 0.26 -0.02 0.00 20 1 0.01 0.07 -0.27 -0.04 0.13 -0.08 0.04 0.10 -0.39 21 1 -0.11 -0.07 0.03 -0.01 0.14 -0.16 -0.11 -0.06 -0.02 10 11 12 A A A Frequencies -- 587.8306 680.1381 790.6895 Red. masses -- 2.5163 5.1653 3.9594 Frc consts -- 0.5123 1.4078 1.4584 IR Inten -- 0.1441 24.6253 13.4058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 -0.04 0.02 0.10 0.00 -0.10 0.19 2 7 0.00 0.00 -0.08 0.01 0.33 0.00 0.20 -0.07 0.00 3 6 -0.02 -0.06 -0.08 -0.04 0.02 -0.10 0.00 -0.10 -0.19 4 6 0.02 -0.04 0.01 -0.02 -0.05 -0.10 -0.09 0.04 -0.14 5 6 0.00 0.00 0.03 0.22 -0.17 0.00 -0.08 0.19 0.00 6 6 -0.02 0.04 0.01 -0.02 -0.05 0.10 -0.09 0.04 0.14 7 1 -0.01 0.01 0.03 -0.04 -0.01 -0.06 -0.06 -0.09 0.01 8 1 0.00 0.01 0.03 -0.14 0.02 0.08 -0.26 0.01 0.20 9 6 0.00 0.00 0.09 0.18 -0.16 0.00 0.05 0.12 0.00 10 6 0.00 0.00 0.29 -0.16 -0.07 0.00 -0.01 -0.06 0.00 11 8 0.00 0.00 -0.09 -0.13 0.09 0.00 0.01 -0.02 0.00 12 1 -0.02 0.54 -0.29 0.22 -0.18 0.00 0.15 0.08 0.00 13 1 0.02 -0.54 -0.29 0.22 -0.18 0.00 0.15 0.08 0.00 14 1 0.00 0.00 -0.07 0.31 -0.11 0.00 -0.12 0.18 0.00 15 1 0.01 -0.01 0.03 -0.04 -0.01 0.06 -0.06 -0.09 -0.01 16 1 0.00 -0.01 0.03 -0.14 0.02 -0.08 -0.26 0.01 -0.20 17 1 -0.04 -0.05 0.04 0.06 -0.03 0.23 -0.06 -0.05 0.05 18 1 -0.09 -0.13 -0.13 -0.04 -0.16 -0.09 -0.07 -0.28 -0.24 19 1 0.00 0.00 -0.06 0.05 0.36 0.00 0.31 0.01 0.00 20 1 0.04 0.05 0.04 0.06 -0.03 -0.23 -0.06 -0.05 -0.05 21 1 0.09 0.13 -0.13 -0.04 -0.16 0.09 -0.07 -0.28 0.24 13 14 15 A A A Frequencies -- 823.1290 823.9899 868.7528 Red. masses -- 2.5217 1.2626 1.4095 Frc consts -- 1.0067 0.5051 0.6268 IR Inten -- 7.1618 2.4143 0.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.12 -0.05 -0.05 0.01 -0.05 -0.05 0.02 2 7 -0.12 0.03 0.00 0.00 0.00 -0.03 0.09 0.01 0.00 3 6 0.05 -0.03 0.12 0.05 0.05 0.01 -0.05 -0.05 -0.02 4 6 -0.06 -0.06 -0.10 0.06 0.03 -0.01 -0.06 0.00 0.06 5 6 -0.08 0.15 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 6 6 -0.06 -0.06 0.10 -0.06 -0.03 -0.01 -0.05 0.00 -0.06 7 1 -0.05 -0.07 0.28 -0.12 0.20 0.31 -0.12 0.27 0.20 8 1 0.13 -0.21 0.17 0.32 0.01 -0.12 0.30 0.01 -0.14 9 6 0.14 0.00 0.00 0.00 0.00 0.02 0.04 0.02 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 11 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 0.31 -0.05 -0.01 0.06 0.03 -0.03 0.04 0.02 0.00 13 1 0.30 -0.05 0.01 -0.07 -0.03 -0.03 0.04 0.02 0.00 14 1 0.00 0.20 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 15 1 -0.05 -0.08 -0.27 0.12 -0.20 0.32 -0.12 0.27 -0.20 16 1 0.12 -0.21 -0.17 -0.32 -0.01 -0.11 0.30 0.01 0.14 17 1 0.19 -0.12 -0.03 -0.18 0.20 0.23 0.20 -0.20 -0.17 18 1 0.16 0.09 0.21 -0.04 -0.28 -0.05 -0.06 0.31 -0.04 19 1 -0.16 -0.01 0.00 0.00 0.00 -0.04 0.21 0.11 0.00 20 1 0.19 -0.13 0.03 0.18 -0.20 0.23 0.20 -0.20 0.17 21 1 0.16 0.10 -0.21 0.04 0.28 -0.05 -0.06 0.31 0.04 16 17 18 A A A Frequencies -- 871.8511 914.2152 947.2578 Red. masses -- 2.6891 1.8826 2.6484 Frc consts -- 1.2043 0.9270 1.4001 IR Inten -- 0.8123 0.7473 31.8203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.09 0.03 -0.02 0.08 -0.06 0.11 0.02 2 7 0.00 0.00 0.15 0.00 0.00 -0.05 0.03 -0.01 0.00 3 6 0.03 -0.13 -0.09 -0.03 0.02 0.08 -0.06 0.11 -0.02 4 6 -0.10 0.09 -0.10 0.01 -0.03 -0.06 0.04 -0.09 0.04 5 6 0.00 0.00 0.12 0.00 0.00 0.00 -0.10 -0.08 0.00 6 6 0.10 -0.09 -0.10 -0.01 0.03 -0.06 0.04 -0.09 -0.04 7 1 0.09 -0.02 0.05 0.01 -0.03 0.05 0.06 -0.15 0.12 8 1 0.23 -0.12 -0.11 0.01 0.19 -0.18 0.09 0.01 -0.12 9 6 0.00 0.00 0.07 0.00 0.00 0.18 0.14 0.18 0.00 10 6 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.03 -0.15 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.03 0.00 12 1 0.24 0.07 -0.06 0.35 0.35 -0.17 0.28 0.09 0.02 13 1 -0.24 -0.07 -0.06 -0.35 -0.35 -0.17 0.28 0.09 -0.02 14 1 0.00 0.00 0.43 0.00 0.00 -0.01 -0.49 -0.36 0.00 15 1 -0.09 0.02 0.05 -0.01 0.03 0.05 0.06 -0.15 -0.12 16 1 -0.23 0.12 -0.11 -0.01 -0.19 -0.18 0.09 0.01 0.12 17 1 0.01 -0.11 -0.01 0.10 -0.06 -0.13 -0.09 0.14 0.07 18 1 0.16 -0.24 0.02 0.04 0.22 0.12 -0.14 0.06 -0.08 19 1 0.00 0.00 0.41 0.00 0.00 -0.19 -0.16 -0.18 0.00 20 1 -0.01 0.12 -0.01 -0.10 0.06 -0.13 -0.09 0.14 -0.07 21 1 -0.16 0.24 0.02 -0.04 -0.22 0.12 -0.14 0.06 0.08 19 20 21 A A A Frequencies -- 963.8555 972.2608 1028.0250 Red. masses -- 2.2851 5.8830 2.4166 Frc consts -- 1.2508 3.2765 1.5048 IR Inten -- 9.4535 17.5852 31.9646 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.08 -0.04 -0.11 0.16 -0.09 0.04 -0.02 2 7 0.00 0.00 0.15 -0.14 0.27 0.00 0.06 0.03 0.00 3 6 -0.13 -0.02 -0.08 -0.04 -0.11 -0.16 -0.09 0.04 0.02 4 6 0.11 0.04 0.05 0.15 -0.05 0.16 0.05 -0.06 -0.09 5 6 0.00 0.00 -0.09 -0.18 0.26 0.00 0.14 0.08 0.00 6 6 -0.11 -0.04 0.05 0.15 -0.05 -0.16 0.05 -0.06 0.09 7 1 -0.07 -0.18 0.38 0.15 -0.04 -0.09 0.01 0.09 -0.10 8 1 0.11 0.05 -0.06 0.13 -0.11 -0.12 0.05 -0.34 0.27 9 6 0.00 0.00 0.00 -0.09 -0.13 0.00 -0.15 0.06 0.00 10 6 0.00 0.00 -0.02 0.04 -0.10 0.00 -0.01 -0.14 0.00 11 8 0.00 0.00 0.01 0.12 0.02 0.00 0.04 0.01 0.00 12 1 0.03 0.01 -0.02 0.08 -0.15 -0.03 -0.30 0.10 0.02 13 1 -0.03 -0.01 -0.02 0.08 -0.15 0.03 -0.30 0.10 -0.02 14 1 0.00 0.00 -0.42 -0.37 0.15 0.00 0.06 0.03 0.00 15 1 0.07 0.18 0.38 0.15 -0.04 0.09 0.01 0.09 0.10 16 1 -0.11 -0.05 -0.06 0.13 -0.11 0.12 0.05 -0.34 -0.27 17 1 -0.11 -0.04 -0.29 0.06 -0.17 -0.07 0.14 -0.10 -0.05 18 1 0.04 0.18 0.05 0.02 -0.06 -0.11 -0.08 0.27 0.02 19 1 0.00 0.00 0.22 -0.15 0.27 0.00 -0.14 -0.14 0.00 20 1 0.11 0.04 -0.29 0.06 -0.17 0.07 0.14 -0.10 0.05 21 1 -0.04 -0.18 0.05 0.02 -0.06 0.11 -0.08 0.27 -0.02 22 23 24 A A A Frequencies -- 1035.5740 1076.6308 1105.9110 Red. masses -- 2.9282 2.5168 1.8943 Frc consts -- 1.8502 1.7188 1.3650 IR Inten -- 9.4164 44.3710 0.9611 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.13 -0.10 0.08 -0.08 -0.02 -0.07 -0.01 -0.02 2 7 0.00 0.00 0.17 -0.07 0.06 0.00 0.00 0.00 0.03 3 6 -0.08 0.13 -0.10 0.08 -0.08 0.02 0.07 0.01 -0.02 4 6 -0.01 -0.17 -0.04 -0.06 0.09 0.02 -0.08 0.03 0.07 5 6 0.00 0.00 0.11 0.05 -0.07 0.00 0.00 0.00 -0.15 6 6 0.01 0.17 -0.04 -0.06 0.09 -0.02 0.08 -0.03 0.07 7 1 -0.03 0.29 -0.32 -0.10 0.20 -0.08 0.11 -0.16 -0.10 8 1 -0.09 -0.06 0.13 -0.05 0.23 -0.12 -0.08 -0.22 0.23 9 6 0.00 0.00 0.05 -0.03 0.13 0.00 0.00 0.00 0.11 10 6 0.00 0.00 -0.04 -0.01 -0.22 0.00 0.00 0.00 -0.11 11 8 0.00 0.00 0.01 0.05 0.04 0.00 0.00 0.00 0.02 12 1 0.23 0.00 -0.02 -0.14 0.13 0.03 -0.12 0.30 -0.07 13 1 -0.23 0.00 -0.02 -0.14 0.13 -0.03 0.12 -0.30 -0.07 14 1 0.00 0.00 -0.15 -0.16 -0.21 0.00 0.00 0.00 -0.51 15 1 0.03 -0.29 -0.32 -0.10 0.20 0.08 -0.11 0.16 -0.09 16 1 0.09 0.06 0.13 -0.05 0.23 0.11 0.08 0.22 0.23 17 1 -0.21 0.23 0.11 0.22 -0.17 0.16 -0.02 0.07 0.14 18 1 -0.05 -0.13 -0.06 0.21 -0.17 0.13 -0.03 -0.13 -0.08 19 1 0.00 0.00 0.02 -0.28 -0.11 0.00 0.00 0.00 0.18 20 1 0.21 -0.23 0.11 0.22 -0.17 -0.16 0.02 -0.07 0.14 21 1 0.05 0.13 -0.06 0.21 -0.17 -0.13 0.03 0.13 -0.08 25 26 27 A A A Frequencies -- 1138.5160 1191.9792 1225.8364 Red. masses -- 1.5794 1.0941 1.1093 Frc consts -- 1.2062 0.9159 0.9821 IR Inten -- 1.5526 0.0680 0.1010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.05 -0.03 -0.02 -0.01 -0.02 -0.02 -0.03 2 7 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 3 6 -0.05 -0.04 0.05 0.03 0.02 -0.01 0.02 0.02 -0.03 4 6 0.06 0.07 -0.06 -0.02 0.00 0.00 0.01 0.00 0.03 5 6 -0.08 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 6 6 0.06 0.07 0.06 0.02 0.00 0.00 -0.01 0.00 0.03 7 1 0.05 0.08 -0.29 0.09 -0.25 0.10 0.01 -0.06 -0.01 8 1 -0.22 0.05 0.13 -0.05 0.06 -0.03 -0.15 0.35 -0.17 9 6 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 10 6 0.00 0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 11 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.21 -0.10 -0.01 0.46 -0.23 0.01 -0.09 0.07 -0.01 13 1 0.21 -0.10 0.01 -0.46 0.23 0.01 0.09 -0.07 -0.01 14 1 -0.43 -0.32 0.00 0.00 0.00 -0.30 0.00 0.00 0.45 15 1 0.05 0.08 0.29 -0.09 0.25 0.10 -0.01 0.06 -0.01 16 1 -0.22 0.05 -0.13 0.05 -0.06 -0.03 0.15 -0.35 -0.17 17 1 0.07 -0.13 -0.15 0.17 -0.06 0.21 0.01 0.04 0.11 18 1 0.02 0.20 0.10 -0.11 0.01 -0.13 -0.25 0.10 -0.25 19 1 0.16 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.34 20 1 0.07 -0.13 0.15 -0.17 0.06 0.21 -0.01 -0.04 0.11 21 1 0.02 0.20 -0.10 0.11 -0.01 -0.13 0.25 -0.10 -0.25 28 29 30 A A A Frequencies -- 1248.8014 1275.7703 1287.2023 Red. masses -- 1.3097 1.1537 1.1250 Frc consts -- 1.2034 1.1064 1.0982 IR Inten -- 4.6128 0.4739 0.1756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.03 0.03 -0.01 0.00 0.01 0.02 -0.01 2 7 0.00 0.02 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 3 6 -0.05 -0.03 0.03 -0.03 0.01 0.00 0.01 0.02 0.01 4 6 0.03 0.03 0.00 0.04 0.01 -0.04 -0.03 -0.01 0.01 5 6 -0.04 -0.03 0.00 0.00 0.00 0.05 0.03 0.01 0.00 6 6 0.03 0.03 0.00 -0.04 -0.01 -0.04 -0.03 -0.01 -0.01 7 1 0.15 -0.38 0.11 -0.07 0.11 0.03 -0.07 0.13 0.00 8 1 -0.12 0.13 -0.04 0.13 -0.19 0.05 0.09 -0.14 0.05 9 6 0.07 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.01 -0.08 0.00 0.00 0.00 -0.04 -0.01 -0.06 0.00 11 8 0.01 0.02 0.00 0.00 0.00 0.01 0.04 0.01 0.00 12 1 -0.27 0.14 0.02 -0.21 0.09 0.00 -0.03 0.01 0.00 13 1 -0.27 0.14 -0.02 0.21 -0.09 0.00 -0.03 0.01 0.00 14 1 0.35 0.24 0.00 0.00 0.00 -0.10 -0.17 -0.14 0.00 15 1 0.15 -0.38 -0.11 0.07 -0.11 0.03 -0.07 0.13 0.00 16 1 -0.12 0.13 0.04 -0.13 0.19 0.05 0.09 -0.15 -0.05 17 1 -0.05 -0.04 -0.14 0.38 -0.24 0.27 -0.28 0.19 -0.16 18 1 0.02 0.11 0.08 -0.19 0.15 -0.14 0.16 -0.11 0.14 19 1 0.23 0.21 0.00 0.00 0.00 -0.08 0.50 0.43 0.00 20 1 -0.05 -0.04 0.14 -0.38 0.24 0.27 -0.28 0.19 0.16 21 1 0.02 0.11 -0.08 0.19 -0.15 -0.14 0.16 -0.11 -0.14 31 32 33 A A A Frequencies -- 1295.1632 1339.3945 1350.0105 Red. masses -- 1.1434 1.5210 1.5473 Frc consts -- 1.1300 1.6077 1.6614 IR Inten -- 0.8464 0.6242 14.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.04 0.00 0.02 -0.04 -0.01 0.05 2 7 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.04 3 6 0.00 -0.03 0.04 0.04 0.00 -0.02 0.04 0.01 0.05 4 6 0.00 0.03 0.00 0.01 0.05 0.02 0.00 -0.06 -0.08 5 6 0.00 0.00 -0.05 -0.10 -0.05 0.00 0.00 0.00 0.14 6 6 0.00 -0.03 0.00 0.01 0.05 -0.02 0.00 0.06 -0.08 7 1 -0.10 0.33 -0.17 -0.03 0.17 -0.10 0.11 -0.31 0.22 8 1 0.10 -0.17 0.07 0.07 -0.40 0.26 0.02 -0.10 0.02 9 6 0.00 0.00 0.01 0.14 -0.04 0.00 0.00 0.00 -0.03 10 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 12 1 0.22 -0.07 0.00 -0.37 0.13 0.03 -0.21 0.03 0.02 13 1 -0.22 0.07 0.00 -0.37 0.13 -0.03 0.21 -0.03 0.02 14 1 0.00 0.00 -0.08 -0.07 -0.03 0.00 0.00 0.00 -0.28 15 1 0.10 -0.33 -0.17 -0.03 0.17 0.10 -0.11 0.31 0.22 16 1 -0.10 0.17 0.07 0.07 -0.40 -0.26 -0.02 0.10 0.02 17 1 -0.10 0.03 -0.14 0.05 0.00 0.11 -0.18 0.14 -0.14 18 1 -0.22 0.22 -0.14 -0.11 0.01 -0.15 -0.16 0.10 -0.11 19 1 0.00 0.00 0.45 -0.04 -0.02 0.00 0.00 0.00 0.45 20 1 0.10 -0.03 -0.14 0.05 0.00 -0.11 0.18 -0.14 -0.14 21 1 0.22 -0.22 -0.14 -0.11 0.01 0.15 0.16 -0.10 -0.11 34 35 36 A A A Frequencies -- 1357.6948 1373.4488 1380.6796 Red. masses -- 1.3341 1.3124 1.5075 Frc consts -- 1.4489 1.4586 1.6932 IR Inten -- 20.1450 0.2107 8.3537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.01 -0.02 -0.01 -0.03 0.01 -0.01 2 7 0.11 0.06 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 3 6 -0.04 -0.01 -0.01 -0.01 0.02 -0.01 -0.03 0.01 0.01 4 6 0.01 -0.01 0.01 -0.03 0.07 0.02 -0.01 -0.03 -0.02 5 6 -0.05 -0.01 0.00 0.00 0.00 0.11 0.08 0.12 0.00 6 6 0.01 -0.01 -0.01 0.03 -0.07 0.02 -0.01 -0.03 0.02 7 1 -0.03 0.12 -0.06 -0.04 0.19 -0.15 0.01 -0.08 0.09 8 1 0.01 -0.04 0.00 -0.06 0.34 -0.23 -0.06 0.23 -0.14 9 6 0.04 -0.01 0.00 0.00 0.00 -0.01 0.09 -0.09 0.00 10 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.04 0.00 11 8 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 12 1 -0.08 0.03 0.01 -0.11 0.02 0.01 -0.37 0.11 -0.01 13 1 -0.08 0.03 -0.01 0.10 -0.02 0.01 -0.37 0.11 0.01 14 1 0.10 0.10 0.00 0.00 0.00 -0.62 -0.56 -0.33 0.00 15 1 -0.03 0.12 0.06 0.04 -0.19 -0.15 0.01 -0.08 -0.09 16 1 0.01 -0.04 0.00 0.06 -0.34 -0.23 -0.06 0.23 0.14 17 1 -0.19 0.07 -0.21 0.06 -0.03 0.03 0.10 -0.07 0.04 18 1 0.34 -0.15 0.31 0.08 -0.08 0.07 0.06 -0.04 0.08 19 1 -0.38 -0.35 0.00 0.00 0.00 0.24 0.01 -0.03 0.00 20 1 -0.19 0.07 0.21 -0.06 0.03 0.03 0.10 -0.07 -0.04 21 1 0.34 -0.15 -0.31 -0.08 0.08 0.07 0.06 -0.04 -0.08 37 38 39 A A A Frequencies -- 1395.6206 1429.4355 1448.9339 Red. masses -- 1.4357 1.3924 1.3262 Frc consts -- 1.6476 1.6763 1.6404 IR Inten -- 1.9853 9.3729 18.8083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.07 -0.07 -0.04 -0.06 0.06 0.01 2 7 0.02 0.01 0.00 0.02 0.08 0.00 0.00 0.00 0.10 3 6 -0.02 -0.01 -0.02 0.07 -0.07 0.04 0.06 -0.06 0.01 4 6 -0.03 0.09 0.06 -0.02 0.01 -0.01 -0.01 0.03 0.00 5 6 0.09 -0.02 0.00 0.04 0.02 0.00 0.00 0.00 0.04 6 6 -0.03 0.09 -0.06 -0.02 0.01 0.01 0.01 -0.03 0.00 7 1 0.11 -0.39 0.27 -0.01 -0.04 0.06 0.00 0.03 -0.09 8 1 0.07 -0.31 0.18 -0.03 0.04 0.00 0.04 0.10 -0.09 9 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 11 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.10 -0.10 0.03 -0.06 -0.01 0.02 -0.04 0.01 0.00 13 1 0.10 -0.10 -0.03 -0.06 -0.01 -0.02 0.04 -0.01 0.00 14 1 -0.21 -0.24 0.00 -0.15 -0.12 0.00 0.00 0.00 -0.21 15 1 0.11 -0.39 -0.27 -0.01 -0.04 -0.06 0.00 -0.03 -0.09 16 1 0.07 -0.31 -0.19 -0.03 0.04 0.00 -0.04 -0.10 -0.09 17 1 0.04 -0.05 -0.01 -0.37 0.19 -0.24 -0.21 0.09 -0.14 18 1 0.09 -0.06 0.07 -0.25 0.24 -0.23 -0.22 0.14 -0.23 19 1 -0.11 -0.09 0.00 -0.27 -0.15 0.00 0.00 0.00 -0.70 20 1 0.04 -0.05 0.01 -0.37 0.19 0.24 0.21 -0.10 -0.14 21 1 0.09 -0.06 -0.07 -0.25 0.24 0.23 0.22 -0.14 -0.23 40 41 42 A A A Frequencies -- 1466.0520 1517.7648 1530.1715 Red. masses -- 1.0751 1.0701 1.0749 Frc consts -- 1.3614 1.4524 1.4828 IR Inten -- 20.2718 0.7122 17.5275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 0.03 2 7 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 -0.03 4 6 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.02 5 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.02 7 1 -0.01 0.05 0.04 -0.03 0.15 0.21 -0.02 0.16 0.27 8 1 -0.06 0.03 0.00 -0.25 -0.02 0.05 -0.31 -0.03 0.07 9 6 0.03 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.17 -0.51 0.44 0.01 0.00 0.00 0.02 0.03 -0.03 13 1 -0.17 -0.51 -0.44 -0.01 0.00 0.00 0.02 0.03 0.03 14 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 -0.01 0.05 -0.04 0.03 -0.15 0.21 -0.02 0.16 -0.27 16 1 -0.06 0.03 0.00 0.25 0.02 0.05 -0.31 -0.03 -0.07 17 1 0.02 -0.01 0.00 0.18 -0.11 -0.36 -0.14 0.08 0.35 18 1 0.00 -0.01 0.00 -0.19 -0.37 -0.12 0.17 0.33 0.10 19 1 0.03 0.02 0.00 0.00 0.00 -0.05 0.03 0.01 0.00 20 1 0.02 -0.01 0.00 -0.19 0.11 -0.36 -0.14 0.08 -0.35 21 1 0.00 -0.01 0.00 0.19 0.37 -0.12 0.17 0.33 -0.11 43 44 45 A A A Frequencies -- 1534.1533 1551.8804 1947.6735 Red. masses -- 1.0902 1.0874 11.6191 Frc consts -- 1.5118 1.5429 25.9689 IR Inten -- 13.6305 5.6650 224.3074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.02 -0.03 -0.01 0.00 0.01 2 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 3 6 0.00 0.03 0.02 0.00 0.02 0.03 -0.01 0.00 -0.01 4 6 0.04 -0.02 0.03 0.03 -0.01 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 6 6 -0.04 0.02 0.03 0.03 -0.01 -0.03 0.00 0.00 0.00 7 1 0.04 -0.24 -0.35 -0.03 0.20 0.32 0.00 0.00 -0.01 8 1 0.42 0.03 -0.08 -0.37 -0.04 0.08 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.04 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.75 -0.20 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.51 0.07 0.00 12 1 0.00 0.00 0.00 0.03 0.05 -0.05 0.06 -0.01 -0.01 13 1 0.00 0.00 0.00 0.03 0.05 0.05 0.06 -0.01 0.01 14 1 0.00 0.00 0.03 0.02 0.00 0.00 -0.01 0.02 0.00 15 1 -0.04 0.24 -0.35 -0.03 0.20 -0.32 0.00 0.00 0.01 16 1 -0.42 -0.03 -0.08 -0.37 -0.04 -0.08 0.01 -0.01 0.00 17 1 0.12 -0.07 -0.21 0.13 -0.07 -0.28 -0.01 -0.01 0.02 18 1 -0.10 -0.23 -0.05 -0.14 -0.27 -0.08 0.04 0.01 0.03 19 1 0.00 0.00 0.05 0.00 0.01 0.00 0.23 0.24 0.00 20 1 -0.12 0.07 -0.21 0.13 -0.07 0.28 -0.01 -0.01 -0.02 21 1 0.10 0.23 -0.05 -0.14 -0.27 0.08 0.04 0.01 -0.03 46 47 48 A A A Frequencies -- 3062.9658 3093.0054 3093.5664 Red. masses -- 1.0614 1.0614 1.0623 Frc consts -- 5.8668 5.9825 5.9896 IR Inten -- 5.3344 5.7014 6.3621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.03 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 -0.01 -0.04 7 1 0.01 0.00 0.00 0.45 0.13 0.00 -0.43 -0.13 0.00 8 1 0.00 -0.01 -0.01 -0.10 -0.27 -0.42 0.10 0.28 0.43 9 6 -0.03 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.38 0.57 0.02 0.04 0.06 0.00 0.01 0.01 13 1 0.16 0.38 -0.57 -0.02 -0.04 0.06 0.00 0.01 -0.01 14 1 0.02 -0.03 0.00 0.00 0.00 0.00 0.09 -0.12 0.00 15 1 0.01 0.00 0.00 -0.45 -0.13 0.00 -0.43 -0.13 0.00 16 1 0.00 -0.01 0.01 0.10 0.28 -0.42 0.10 0.28 -0.43 17 1 0.00 0.00 0.00 0.04 0.06 0.00 0.05 0.07 0.00 18 1 0.00 0.00 0.00 -0.05 0.00 0.06 -0.06 0.00 0.07 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 -0.04 -0.06 0.00 0.05 0.07 0.00 21 1 0.00 0.00 0.00 0.05 0.00 0.06 -0.06 0.00 -0.07 49 50 51 A A A Frequencies -- 3099.5844 3108.3160 3108.5927 Red. masses -- 1.1015 1.0604 1.0599 Frc consts -- 6.2351 6.0362 6.0343 IR Inten -- 0.2076 3.8440 2.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 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 -0.04 -0.03 0.00 0.04 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 -0.06 -0.02 0.00 0.06 0.02 0.00 0.06 0.02 0.00 8 1 0.01 0.02 0.04 -0.02 -0.05 -0.08 -0.02 -0.04 -0.07 9 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 0.39 0.55 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.17 -0.39 0.55 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.06 -0.02 0.00 16 1 -0.01 -0.02 0.04 -0.02 -0.05 0.07 0.02 0.05 -0.07 17 1 -0.01 -0.01 0.00 0.26 0.41 -0.02 -0.29 -0.45 0.03 18 1 0.01 0.00 -0.01 -0.29 0.01 0.35 0.30 -0.01 -0.37 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 0.01 0.01 0.00 0.28 0.44 0.02 0.27 0.42 0.03 21 1 -0.01 0.00 -0.01 -0.31 0.01 -0.38 -0.28 0.01 -0.35 52 53 54 A A A Frequencies -- 3126.3385 3133.6686 3134.8997 Red. masses -- 1.0878 1.1085 1.1081 Frc consts -- 6.2642 6.4136 6.4161 IR Inten -- 3.4627 1.2627 4.6352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 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 -0.01 -0.01 0.01 0.01 0.01 -0.01 4 6 0.00 0.00 0.01 0.05 0.03 -0.03 -0.05 -0.03 0.03 5 6 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.05 -0.03 -0.03 -0.05 -0.03 -0.03 7 1 -0.05 -0.02 0.00 0.48 0.14 -0.01 0.50 0.14 -0.01 8 1 0.02 0.05 0.09 0.08 0.24 0.38 0.07 0.23 0.35 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.56 0.80 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 15 1 -0.05 -0.02 0.00 -0.48 -0.13 -0.01 0.50 0.14 0.01 16 1 0.02 0.05 -0.09 -0.08 -0.24 0.38 0.07 0.23 -0.36 17 1 -0.02 -0.03 0.00 0.06 0.10 0.00 -0.07 -0.11 0.00 18 1 0.01 0.00 -0.02 0.09 0.00 -0.12 -0.10 0.00 0.13 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.03 0.00 -0.06 -0.10 0.00 -0.07 -0.11 0.00 21 1 0.01 0.00 0.02 -0.10 0.00 -0.12 -0.10 0.00 -0.13 55 56 57 A A A Frequencies -- 3163.6923 3165.1980 3438.3918 Red. masses -- 1.1104 1.1110 1.0782 Frc consts -- 6.5479 6.5580 7.5104 IR Inten -- 0.7466 1.3053 66.3212 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.03 0.05 0.03 0.03 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.00 3 6 -0.05 -0.03 0.03 0.05 0.03 -0.03 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 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 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.14 -0.04 0.00 -0.15 -0.04 0.00 0.00 0.00 0.00 8 1 -0.02 -0.07 -0.11 -0.02 -0.08 -0.12 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 0.04 0.00 -0.15 -0.04 0.00 0.00 0.00 0.00 16 1 0.02 0.07 -0.11 -0.02 -0.08 0.12 0.00 0.00 0.00 17 1 0.23 0.38 -0.02 -0.24 -0.39 0.01 0.00 0.00 0.00 18 1 0.31 -0.02 -0.39 -0.31 0.02 0.38 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 0.78 0.00 20 1 -0.24 -0.39 -0.02 -0.24 -0.39 -0.01 0.00 0.00 0.00 21 1 -0.32 0.02 -0.40 -0.31 0.02 -0.38 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 126.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 759.354609 1101.031020 1130.397282 X 0.999995 -0.003222 0.000011 Y 0.003222 0.999995 -0.000026 Z -0.000010 0.000026 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11406 0.07867 0.07662 Rotational constants (GHZ): 2.37668 1.63914 1.59655 Zero-point vibrational energy 500473.1 (Joules/Mol) 119.61594 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.89 211.94 372.48 495.11 507.91 (Kelvin) 639.62 710.03 729.68 803.46 845.76 978.57 1137.62 1184.30 1185.54 1249.94 1254.40 1315.35 1362.89 1386.77 1398.86 1479.10 1489.96 1549.03 1591.16 1638.07 1714.99 1763.70 1796.74 1835.55 1851.99 1863.45 1927.09 1942.36 1953.42 1976.08 1986.49 2007.98 2056.64 2084.69 2109.32 2183.72 2201.57 2207.30 2232.81 2802.26 4406.92 4450.14 4450.95 4459.61 4472.17 4472.57 4498.10 4508.64 4510.42 4551.84 4554.01 4947.07 Zero-point correction= 0.190620 (Hartree/Particle) Thermal correction to Energy= 0.198134 Thermal correction to Enthalpy= 0.199078 Thermal correction to Gibbs Free Energy= 0.158467 Sum of electronic and zero-point Energies= -403.515235 Sum of electronic and thermal Energies= -403.507722 Sum of electronic and thermal Enthalpies= -403.506778 Sum of electronic and thermal Free Energies= -403.547388 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.331 30.200 85.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.409 Rotational 0.889 2.981 28.338 Vibrational 122.553 24.239 16.726 Vibration 1 0.597 1.973 4.422 Vibration 2 0.617 1.906 2.707 Vibration 3 0.668 1.748 1.669 Vibration 4 0.723 1.587 1.193 Vibration 5 0.729 1.569 1.153 Vibration 6 0.804 1.373 0.812 Vibration 7 0.849 1.264 0.675 Vibration 8 0.862 1.234 0.640 Vibration 9 0.914 1.121 0.527 Vibration 10 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.128953D-72 -72.889570 -167.834438 Total V=0 0.615773D+15 14.789421 34.053900 Vib (Bot) 0.665825D-86 -86.176640 -198.429047 Vib (Bot) 1 0.338022D+01 0.528946 1.217942 Vib (Bot) 2 0.137759D+01 0.139120 0.320335 Vib (Bot) 3 0.750661D+00 -0.124556 -0.286801 Vib (Bot) 4 0.538182D+00 -0.269071 -0.619559 Vib (Bot) 5 0.521617D+00 -0.282649 -0.650822 Vib (Bot) 6 0.387443D+00 -0.411792 -0.948186 Vib (Bot) 7 0.334958D+00 -0.475010 -1.093751 Vib (Bot) 8 0.322005D+00 -0.492138 -1.133189 Vib (Bot) 9 0.278741D+00 -0.554798 -1.277471 Vib (Bot) 10 0.257192D+00 -0.589742 -1.357932 Vib (V=0) 0.317944D+02 1.502351 3.459291 Vib (V=0) 1 0.391700D+01 0.592954 1.365327 Vib (V=0) 2 0.196552D+01 0.293478 0.675757 Vib (V=0) 3 0.140194D+01 0.146729 0.337856 Vib (V=0) 4 0.123460D+01 0.091527 0.210748 Vib (V=0) 5 0.122255D+01 0.087268 0.200942 Vib (V=0) 6 0.113254D+01 0.054055 0.124467 Vib (V=0) 7 0.110183D+01 0.042114 0.096970 Vib (V=0) 8 0.109472D+01 0.039301 0.090495 Vib (V=0) 9 0.107245D+01 0.030376 0.069944 Vib (V=0) 10 0.106227D+01 0.026235 0.060408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556527D+08 7.745486 17.834640 Rotational 0.348004D+06 5.541584 12.759969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007158 0.000001084 -0.000012776 2 7 -0.000001815 0.000013300 0.000024166 3 6 -0.000027880 -0.000004208 0.000000114 4 6 0.000004375 0.000004107 -0.000004553 5 6 0.000014075 -0.000009097 -0.000005891 6 6 0.000000040 -0.000006149 0.000000074 7 1 -0.000002352 -0.000013167 -0.000000947 8 1 0.000006105 -0.000001143 0.000001527 9 6 0.000007553 0.000004414 -0.000004413 10 6 0.000006908 0.000000333 0.000001848 11 8 -0.000000464 0.000017213 0.000001707 12 1 0.000011315 0.000005477 -0.000008981 13 1 0.000008727 0.000005394 -0.000007674 14 1 0.000010732 -0.000008406 -0.000008194 15 1 0.000000272 -0.000012922 0.000002252 16 1 0.000001729 -0.000000734 -0.000006785 17 1 -0.000007910 -0.000002665 0.000006008 18 1 -0.000001587 -0.000000054 0.000004292 19 1 -0.000010651 0.000012167 0.000003832 20 1 -0.000007207 -0.000003331 0.000012515 21 1 -0.000004806 -0.000001612 0.000001878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027880 RMS 0.000008340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011295 RMS 0.000002452 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 --- 0.00046 0.00308 0.00352 0.01415 0.01862 Eigenvalues --- 0.02118 0.02440 0.02912 0.03664 0.03794 Eigenvalues --- 0.04016 0.04078 0.04227 0.04260 0.04300 Eigenvalues --- 0.04435 0.04495 0.04800 0.06365 0.06722 Eigenvalues --- 0.06901 0.06915 0.07092 0.07409 0.07532 Eigenvalues --- 0.08127 0.08350 0.08649 0.09032 0.09557 Eigenvalues --- 0.10145 0.10599 0.12012 0.19653 0.21003 Eigenvalues --- 0.22031 0.22515 0.23171 0.23293 0.24276 Eigenvalues --- 0.24670 0.24933 0.27471 0.29208 0.33388 Eigenvalues --- 0.33959 0.34040 0.34120 0.34439 0.34503 Eigenvalues --- 0.34525 0.34691 0.34800 0.35088 0.35117 Eigenvalues --- 0.42125 0.98550 Angle between quadratic step and forces= 69.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014835 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87720 0.00001 0.00000 0.00008 0.00008 2.87728 R2 2.92859 0.00000 0.00000 -0.00001 -0.00001 2.92858 R3 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R4 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R5 2.87733 -0.00001 0.00000 -0.00005 -0.00005 2.87728 R6 2.94519 -0.00001 0.00000 -0.00009 -0.00009 2.94510 R7 1.93920 0.00000 0.00000 0.00000 0.00000 1.93920 R8 2.92853 0.00001 0.00000 0.00005 0.00005 2.92858 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R11 2.91676 -0.00001 0.00000 -0.00004 -0.00004 2.91672 R12 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R13 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R14 2.91673 0.00000 0.00000 -0.00001 -0.00001 2.91672 R15 2.91472 0.00000 0.00000 0.00002 0.00002 2.91474 R16 2.06480 0.00000 0.00000 0.00000 0.00000 2.06481 R17 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R18 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R19 2.84167 0.00000 0.00000 0.00001 0.00001 2.84168 R20 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R21 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R22 2.24335 0.00000 0.00000 0.00001 0.00001 2.24336 A1 1.89551 0.00000 0.00000 -0.00001 -0.00001 1.89550 A2 1.85538 0.00000 0.00000 -0.00011 -0.00011 1.85526 A3 1.86200 0.00000 0.00000 0.00005 0.00005 1.86206 A4 1.97613 0.00000 0.00000 -0.00002 -0.00002 1.97611 A5 1.97680 0.00000 0.00000 0.00008 0.00008 1.97688 A6 1.89075 0.00000 0.00000 0.00001 0.00001 1.89076 A7 1.94046 0.00000 0.00000 -0.00013 -0.00013 1.94034 A8 1.90883 0.00000 0.00000 0.00014 0.00014 1.90897 A9 1.92766 0.00000 0.00000 -0.00003 -0.00003 1.92763 A10 1.90898 0.00000 0.00000 -0.00001 -0.00001 1.90897 A11 1.92760 0.00000 0.00000 0.00004 0.00004 1.92764 A12 1.84792 0.00000 0.00000 -0.00001 -0.00001 1.84791 A13 1.89549 0.00000 0.00000 0.00000 0.00000 1.89550 A14 1.85527 0.00000 0.00000 -0.00001 -0.00001 1.85526 A15 1.86199 0.00000 0.00000 0.00007 0.00007 1.86206 A16 1.97617 0.00000 0.00000 -0.00006 -0.00006 1.97611 A17 1.97686 0.00000 0.00000 0.00002 0.00002 1.97688 A18 1.89078 0.00000 0.00000 -0.00002 -0.00002 1.89076 A19 1.91350 0.00000 0.00000 -0.00001 -0.00001 1.91349 A20 1.91798 0.00000 0.00000 -0.00002 -0.00002 1.91796 A21 1.91636 0.00000 0.00000 0.00003 0.00003 1.91640 A22 1.91939 0.00000 0.00000 0.00006 0.00006 1.91945 A23 1.92745 0.00000 0.00000 -0.00007 -0.00007 1.92738 A24 1.86877 0.00000 0.00000 0.00000 0.00000 1.86877 A25 1.90949 0.00000 0.00000 0.00010 0.00010 1.90959 A26 1.90449 0.00000 0.00000 -0.00004 -0.00004 1.90445 A27 1.91751 0.00000 0.00000 0.00001 0.00001 1.91751 A28 1.90453 0.00000 0.00000 -0.00007 -0.00007 1.90446 A29 1.91752 0.00000 0.00000 -0.00001 -0.00001 1.91751 A30 1.91017 0.00000 0.00000 0.00001 0.00001 1.91018 A31 1.91348 0.00000 0.00000 0.00001 0.00001 1.91349 A32 1.91798 0.00000 0.00000 -0.00002 -0.00002 1.91796 A33 1.91636 0.00000 0.00000 0.00004 0.00004 1.91640 A34 1.91938 0.00000 0.00000 0.00006 0.00006 1.91944 A35 1.92748 0.00000 0.00000 -0.00009 -0.00009 1.92738 A36 1.86876 0.00000 0.00000 0.00001 0.00001 1.86877 A37 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A38 1.96496 0.00000 0.00000 -0.00003 -0.00003 1.96493 A39 1.96490 0.00000 0.00000 0.00003 0.00003 1.96493 A40 1.88116 0.00000 0.00000 0.00000 0.00000 1.88116 A41 1.88116 0.00000 0.00000 -0.00001 -0.00001 1.88115 A42 1.85216 0.00000 0.00000 0.00001 0.00001 1.85217 A43 1.91735 0.00000 0.00000 0.00001 0.00001 1.91736 A44 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 A45 2.31306 0.00000 0.00000 -0.00002 -0.00002 2.31305 D1 -1.06192 0.00000 0.00000 -0.00025 -0.00025 -1.06218 D2 1.04797 0.00000 0.00000 -0.00025 -0.00025 1.04772 D3 3.07499 0.00000 0.00000 -0.00019 -0.00019 3.07480 D4 1.06981 0.00000 0.00000 -0.00035 -0.00035 1.06946 D5 -3.10348 0.00000 0.00000 -0.00035 -0.00035 -3.10383 D6 -1.07647 0.00000 0.00000 -0.00029 -0.00029 -1.07676 D7 3.08486 0.00000 0.00000 -0.00037 -0.00037 3.08448 D8 -1.08843 0.00000 0.00000 -0.00037 -0.00037 -1.08880 D9 0.93858 0.00000 0.00000 -0.00031 -0.00031 0.93827 D10 -0.00486 0.00000 0.00000 0.00030 0.00030 -0.00456 D11 2.10666 0.00000 0.00000 0.00037 0.00037 2.10703 D12 -2.12538 0.00000 0.00000 0.00039 0.00039 -2.12499 D13 -2.06133 0.00000 0.00000 0.00046 0.00046 -2.06086 D14 0.05019 0.00000 0.00000 0.00053 0.00053 0.05073 D15 2.10134 0.00000 0.00000 0.00055 0.00055 2.10189 D16 2.06028 0.00000 0.00000 0.00041 0.00041 2.06069 D17 -2.11138 0.00000 0.00000 0.00048 0.00048 -2.11090 D18 -0.06024 0.00000 0.00000 0.00049 0.00049 -0.05974 D19 1.06207 0.00000 0.00000 0.00015 0.00015 1.06222 D20 -1.06964 0.00000 0.00000 0.00022 0.00022 -1.06941 D21 -3.08466 0.00000 0.00000 0.00022 0.00022 -3.08444 D22 -1.04774 0.00000 0.00000 0.00006 0.00006 -1.04768 D23 3.10374 0.00000 0.00000 0.00014 0.00014 3.10388 D24 1.08872 0.00000 0.00000 0.00013 0.00013 1.08885 D25 -3.07481 0.00000 0.00000 0.00005 0.00005 -3.07476 D26 1.07667 0.00000 0.00000 0.00013 0.00013 1.07680 D27 -0.93835 0.00000 0.00000 0.00012 0.00012 -0.93823 D28 -1.06457 0.00000 0.00000 0.00015 0.00015 -1.06441 D29 2.07699 0.00000 0.00000 0.00019 0.00019 2.07718 D30 1.06436 0.00000 0.00000 0.00008 0.00008 1.06444 D31 -2.07727 0.00000 0.00000 0.00012 0.00012 -2.07715 D32 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14158 D33 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00002 D34 0.00463 0.00000 0.00000 -0.00014 -0.00014 0.00449 D35 -2.10690 0.00000 0.00000 -0.00020 -0.00020 -2.10710 D36 2.12513 0.00000 0.00000 -0.00021 -0.00021 2.12492 D37 2.06098 0.00000 0.00000 -0.00018 -0.00018 2.06079 D38 -0.05056 0.00000 0.00000 -0.00024 -0.00024 -0.05080 D39 -2.10171 0.00000 0.00000 -0.00025 -0.00025 -2.10196 D40 -2.06052 0.00000 0.00000 -0.00024 -0.00024 -2.06076 D41 2.11113 0.00000 0.00000 -0.00030 -0.00030 2.11083 D42 0.05998 0.00000 0.00000 -0.00031 -0.00031 0.05967 D43 -1.03766 0.00000 0.00000 0.00013 0.00013 -1.03753 D44 1.04488 0.00000 0.00000 0.00008 0.00008 1.04496 D45 3.13913 0.00000 0.00000 0.00007 0.00007 3.13920 D46 1.07302 0.00000 0.00000 0.00015 0.00015 1.07317 D47 -3.12763 0.00000 0.00000 0.00010 0.00010 -3.12753 D48 -1.03338 0.00000 0.00000 0.00009 0.00009 -1.03329 D49 3.13170 0.00000 0.00000 0.00014 0.00014 3.13184 D50 -1.06894 0.00000 0.00000 0.00009 0.00009 -1.06885 D51 1.02531 0.00000 0.00000 0.00008 0.00008 1.02539 D52 1.03780 0.00000 0.00000 -0.00024 -0.00024 1.03757 D53 -1.07287 0.00000 0.00000 -0.00025 -0.00025 -1.07313 D54 -3.13156 0.00000 0.00000 -0.00024 -0.00024 -3.13180 D55 -1.04471 0.00000 0.00000 -0.00020 -0.00020 -1.04492 D56 3.12780 0.00000 0.00000 -0.00022 -0.00022 3.12757 D57 1.06911 0.00000 0.00000 -0.00021 -0.00021 1.06890 D58 -3.13899 0.00000 0.00000 -0.00017 -0.00017 -3.13916 D59 1.03351 0.00000 0.00000 -0.00018 -0.00018 1.03333 D60 -1.02517 0.00000 0.00000 -0.00017 -0.00017 -1.02535 D61 -1.04287 0.00000 0.00000 0.00005 0.00005 -1.04282 D62 -3.13806 0.00000 0.00000 0.00007 0.00007 -3.13799 D63 1.05228 0.00000 0.00000 0.00006 0.00006 1.05234 D64 1.04274 0.00000 0.00000 0.00011 0.00011 1.04285 D65 -1.05245 0.00000 0.00000 0.00013 0.00013 -1.05232 D66 3.13789 0.00000 0.00000 0.00012 0.00012 3.13801 D67 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D68 1.04636 0.00000 0.00000 0.00008 0.00008 1.04644 D69 -1.04649 0.00000 0.00000 0.00007 0.00007 -1.04642 D70 0.00008 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D71 -3.14146 0.00000 0.00000 -0.00015 -0.00015 3.14157 D72 2.14558 0.00000 0.00000 -0.00015 -0.00015 2.14544 D73 -0.99596 0.00000 0.00000 -0.00019 -0.00019 -0.99615 D74 -2.14535 0.00000 0.00000 -0.00014 -0.00014 -2.14549 D75 0.99629 0.00000 0.00000 -0.00019 -0.00019 0.99611 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.093388D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5225 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5497 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5226 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5585 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0262 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5497 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5435 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0935 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5435 -DE/DX = 0.0 ! ! R15 R(5,9) 1.5424 -DE/DX = 0.0 ! ! R16 R(5,14) 1.0926 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5037 -DE/DX = 0.0 ! ! R20 R(9,12) 1.098 -DE/DX = 0.0 ! ! R21 R(9,13) 1.098 -DE/DX = 0.0 ! ! R22 R(10,11) 1.1871 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.6045 -DE/DX = 0.0 ! ! A2 A(2,1,20) 106.3054 -DE/DX = 0.0 ! ! A3 A(2,1,21) 106.6848 -DE/DX = 0.0 ! ! A4 A(6,1,20) 113.2241 -DE/DX = 0.0 ! ! A5 A(6,1,21) 113.2625 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1804 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3681 -DE/DX = 0.0 ! ! A9 A(1,2,19) 110.4468 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.3764 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.4433 -DE/DX = 0.0 ! ! A12 A(10,2,19) 105.8778 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.6038 -DE/DX = 0.0 ! ! A14 A(2,3,17) 106.299 -DE/DX = 0.0 ! ! A15 A(2,3,18) 106.684 -DE/DX = 0.0 ! ! A16 A(4,3,17) 113.2262 -DE/DX = 0.0 ! ! A17 A(4,3,18) 113.2658 -DE/DX = 0.0 ! ! A18 A(17,3,18) 108.3337 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6353 -DE/DX = 0.0 ! ! A20 A(3,4,15) 109.892 -DE/DX = 0.0 ! ! A21 A(3,4,16) 109.7996 -DE/DX = 0.0 ! ! A22 A(5,4,15) 109.9728 -DE/DX = 0.0 ! ! A23 A(5,4,16) 110.4349 -DE/DX = 0.0 ! ! A24 A(15,4,16) 107.0726 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.4057 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1195 -DE/DX = 0.0 ! ! A27 A(4,5,14) 109.865 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.1215 -DE/DX = 0.0 ! ! A29 A(6,5,14) 109.8659 -DE/DX = 0.0 ! ! A30 A(9,5,14) 109.4447 -DE/DX = 0.0 ! ! A31 A(1,6,5) 109.6343 -DE/DX = 0.0 ! ! A32 A(1,6,7) 109.8923 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7992 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.9726 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.4364 -DE/DX = 0.0 ! ! A36 A(7,6,8) 107.0723 -DE/DX = 0.0 ! ! A37 A(5,9,10) 109.7417 -DE/DX = 0.0 ! ! A38 A(5,9,12) 112.5839 -DE/DX = 0.0 ! ! A39 A(5,9,13) 112.5803 -DE/DX = 0.0 ! ! A40 A(10,9,12) 107.7823 -DE/DX = 0.0 ! ! A41 A(10,9,13) 107.7826 -DE/DX = 0.0 ! ! A42 A(12,9,13) 106.1209 -DE/DX = 0.0 ! ! A43 A(2,10,9) 109.8563 -DE/DX = 0.0 ! ! A44 A(2,10,11) 117.6151 -DE/DX = 0.0 ! ! A45 A(9,10,11) 132.5287 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.8437 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 60.0445 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 176.1839 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 61.2954 -DE/DX = 0.0 ! ! D5 D(20,1,2,10) -177.8164 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -61.6769 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 176.7492 -DE/DX = 0.0 ! ! D8 D(21,1,2,10) -62.3626 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 53.7768 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.2784 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 120.7029 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -121.7752 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -118.1054 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 2.8759 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 120.3978 -DE/DX = 0.0 ! ! D16 D(21,1,6,5) 118.0455 -DE/DX = 0.0 ! ! D17 D(21,1,6,7) -120.9731 -DE/DX = 0.0 ! ! D18 D(21,1,6,8) -3.4512 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 60.852 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) -61.2856 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -176.7378 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) -60.0313 -DE/DX = 0.0 ! ! D23 D(10,2,3,17) 177.8311 -DE/DX = 0.0 ! ! D24 D(10,2,3,18) 62.3789 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) -176.1736 -DE/DX = 0.0 ! ! D26 D(19,2,3,17) 61.6888 -DE/DX = 0.0 ! ! D27 D(19,2,3,18) -53.7635 -DE/DX = 0.0 ! ! D28 D(1,2,10,9) -60.9953 -DE/DX = 0.0 ! ! D29 D(1,2,10,11) 119.0025 -DE/DX = 0.0 ! ! D30 D(3,2,10,9) 60.9835 -DE/DX = 0.0 ! ! D31 D(3,2,10,11) -119.0187 -DE/DX = 0.0 ! ! D32 D(19,2,10,9) -180.0058 -DE/DX = 0.0 ! ! D33 D(19,2,10,11) -0.008 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.2654 -DE/DX = 0.0 ! ! D35 D(2,3,4,15) -120.7166 -DE/DX = 0.0 ! ! D36 D(2,3,4,16) 121.7611 -DE/DX = 0.0 ! ! D37 D(17,3,4,5) 118.0852 -DE/DX = 0.0 ! ! D38 D(17,3,4,15) -2.8968 -DE/DX = 0.0 ! ! D39 D(17,3,4,16) -120.419 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) -118.059 -DE/DX = 0.0 ! ! D41 D(18,3,4,15) 120.959 -DE/DX = 0.0 ! ! D42 D(18,3,4,16) 3.4367 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -59.4535 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) 59.8671 -DE/DX = 0.0 ! ! D45 D(3,4,5,14) 179.8587 -DE/DX = 0.0 ! ! D46 D(15,4,5,6) 61.4796 -DE/DX = 0.0 ! ! D47 D(15,4,5,9) -179.1998 -DE/DX = 0.0 ! ! D48 D(15,4,5,14) -59.2081 -DE/DX = 0.0 ! ! D49 D(16,4,5,6) 179.4334 -DE/DX = 0.0 ! ! D50 D(16,4,5,9) -61.246 -DE/DX = 0.0 ! ! D51 D(16,4,5,14) 58.7457 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 59.4617 -DE/DX = 0.0 ! ! D53 D(4,5,6,7) -61.4711 -DE/DX = 0.0 ! ! D54 D(4,5,6,8) -179.4253 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -59.8577 -DE/DX = 0.0 ! ! D56 D(9,5,6,7) 179.2095 -DE/DX = 0.0 ! ! D57 D(9,5,6,8) 61.2553 -DE/DX = 0.0 ! ! D58 D(14,5,6,1) -179.8511 -DE/DX = 0.0 ! ! D59 D(14,5,6,7) 59.216 -DE/DX = 0.0 ! ! D60 D(14,5,6,8) -58.7382 -DE/DX = 0.0 ! ! D61 D(4,5,9,10) -59.7522 -DE/DX = 0.0 ! ! D62 D(4,5,9,12) -179.7975 -DE/DX = 0.0 ! ! D63 D(4,5,9,13) 60.2911 -DE/DX = 0.0 ! ! D64 D(6,5,9,10) 59.7446 -DE/DX = 0.0 ! ! D65 D(6,5,9,12) -60.3007 -DE/DX = 0.0 ! ! D66 D(6,5,9,13) 179.7879 -DE/DX = 0.0 ! ! D67 D(14,5,9,10) -180.0026 -DE/DX = 0.0 ! ! D68 D(14,5,9,12) 59.9521 -DE/DX = 0.0 ! ! D69 D(14,5,9,13) -59.9593 -DE/DX = 0.0 ! ! D70 D(5,9,10,2) 0.0047 -DE/DX = 0.0 ! ! D71 D(5,9,10,11) 180.0073 -DE/DX = 0.0 ! ! D72 D(12,9,10,2) 122.9329 -DE/DX = 0.0 ! ! D73 D(12,9,10,11) -57.0645 -DE/DX = 0.0 ! ! D74 D(13,9,10,2) -122.9192 -DE/DX = 0.0 ! ! D75 D(13,9,10,11) 57.0834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C7H12N1O1(1+)\BESSELMAN\26-F eb-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C7H12ON(+1) N-protonated 2-quinuclidone\\1,1\C,-0.031284426 3,0.0011249662,-0.0626233434\N,0.0268881251,0.0103830892,1.4587838695\ C,1.4648522655,-0.0576673048,1.9547581486\C,2.2283889003,1.1842774251, 1.4292197462\C,1.2746945582,2.0640571969,0.5932847121\C,0.7281337942,1 .2431473188,-0.5940101784\H,1.5516870133,0.9273243447,-1.2403036016\H, 0.057174082,1.8545744525,-1.2044270075\C,0.096406782,2.5157892346,1.48 01815561\C,-0.6435672104,1.3116558968,1.9937520988\O,-1.5940648767,1.1 927135724,2.6949501033\H,-0.6220663179,3.145037905,0.9384800689\H,0.42 31360197,3.1038819804,2.3479368856\H,1.8087402414,2.942379689,0.222848 6236\H,3.0772967083,0.8675857375,0.8170588439\H,2.6339146853,1.7534446 246,2.2707878901\H,1.8721583817,-1.001909486,1.5856577517\H,1.41856607 78,-0.1062449529,3.0450203367\H,-0.5220231248,-0.7667446852,1.84325333 75\H,0.4136434819,-0.9446528258,-0.3808599354\H,-1.0888186346,-0.00750 78438,-0.3359839922\\Version=EM64L-G09RevD.01\State=1-A\HF=-403.705855 4\RMSD=4.675e-09\RMSF=8.340e-06\ZeroPoint=0.1906201\Thermal=0.1981337\ Dipole=0.6045379,-0.7470764,-0.4698462\DipoleDeriv=0.1314604,0.0367463 ,0.0086017,0.0453902,0.1432124,-0.0298594,-0.0078711,0.0320195,0.46949 77,-0.489493,0.1369828,0.1184211,0.2206026,-0.5872601,-0.1708725,0.120 8795,-0.1089063,-0.4278844,0.4411584,-0.0314054,0.0840349,0.0296223,0. 1460859,-0.0376848,0.1025119,-0.0478529,0.1571082,0.0699399,0.0874698, -0.0465638,0.0371398,0.0539747,0.0096938,-0.0140166,0.0356518,0.029412 ,0.1457054,-0.0556277,0.0088634,-0.0378975,0.0777795,0.0256982,0.00938 75,0.0388599,0.1540113,0.0495295,-0.0077214,-0.0215587,0.0037498,0.059 077,-0.03741,-0.0552219,-0.0921894,0.0447818,-0.0082841,0.0067559,0.07 27411,0.0325098,0.0227602,-0.0449313,0.0446156,-0.0131893,0.0287791,-0 .0066285,0.0392007,-0.071773,0.0131045,0.0091146,0.0464523,-0.0340985, 0.0295906,0.030692,-0.0208427,-0.0138014,0.010955,-0.0935652,-0.246050 1,0.0623484,0.0086012,0.0032061,-0.0117929,1.0284367,-0.2037865,-0.641 5313,-0.1754866,1.214027,0.1604882,-0.6406797,0.1814437,0.6514724,-0.7 25971,0.0815934,0.3827221,-0.102365,-0.4521484,0.0689391,0.3773376,-0. 0674438,-0.4947037,-0.0010458,0.0041116,-0.0006234,0.0180213,0.1037805 ,0.0084326,-0.0061439,0.0519316,0.0700662,0.0645349,-0.0478752,0.01184 86,-0.0024545,0.1065369,-0.0161754,0.0191242,-0.0156829,0.001739,0.018 0807,-0.028478,0.0140738,-0.0413457,-0.027858,0.0287339,0.0136989,0.01 91905,0.0285829,-0.0051433,0.0136822,0.0450196,0.0504299,0.0217953,-0. 0194864,0.0749667,-0.0048694,0.0266327,0.0553758,-0.0175913,-0.0161254 ,-0.0398652,0.013311,-0.0239032,-0.0552156,-0.0429103,-0.0355316,0.025 8994,-0.0080167,0.0115931,0.0022881,-0.0141029,-0.014392,0.0087064,-0. 0586479,0.0685994,0.0284822,-0.0352541,0.0342131,-0.0168542,0.0697965, -0.0045035,0.0028446,0.0227136,-0.011874,0.1572275,0.0211258,-0.013644 8,0.0443521,0.234077,-0.0300916,-0.0129726,-0.0128744,0.1472452,0.0612 033,0.0509248,0.0208549,0.0114739,-0.0168382,-0.0004981,0.0228984,0.02 2142,0.0360678,-0.0196257,-0.0290356,-0.0121219,0.0011494,0.0689291,0. 0190216,0.0206474,0.0278172,0.0370988\Polar=73.4339163,-0.3799334,71.3 764329,-4.3917245,0.3940058,70.7912708\PG=C01 [X(C7H12N1O1)]\NImag=0\\ 0.62177651,-0.04899761,0.56218276,0.02279399,0.04650686,0.38298796,-0. 08804523,-0.00905742,-0.00613736,0.49877628,-0.00321126,-0.09415048,0. 01266620,0.15759740,0.57393797,-0.00065598,-0.01743913,-0.12360737,-0. 06964792,-0.11177759,0.44713374,-0.00015991,0.00194172,-0.01428002,-0. 11858275,-0.01179697,-0.01550078,0.38726767,0.00025846,0.00274164,-0.0 0130314,0.01509595,-0.09471478,0.01409301,-0.05204362,0.56280440,-0.03 648909,0.00184099,-0.01559851,-0.00940348,-0.00040536,-0.09241366,-0.0 4860097,0.03271309,0.61682535,0.00108801,0.00040947,0.00076257,-0.0246 0669,-0.02910157,0.01069654,-0.09904145,-0.03467836,0.01529721,0.55630 138,-0.00080894,0.00054917,-0.00036199,-0.00738524,0.00007365,-0.00273 675,-0.03482725,-0.13746040,0.02267254,-0.00101523,0.47092051,0.000756 99,0.00065756,0.00044390,-0.00230173,-0.00872305,0.00466829,0.01553417 ,0.02265473,-0.09276810,-0.02169430,0.09418085,0.56286284,-0.01111441, -0.01367751,-0.01057729,0.00104971,0.00116649,-0.00202229,0.01523696,- 0.00578259,0.01014960,-0.11431567,0.02985667,-0.03010958,0.49762459,-0 .01378240,-0.02421213,-0.01805018,0.00246027,0.00149153,-0.00173008,0. 01223844,-0.02558311,0.01762410,0.02811171,-0.10929075,0.02779096,0.08 117239,0.57738773,0.00190214,0.00033372,0.01479703,-0.00198505,-0.0007 6920,-0.00027606,-0.00180549,0.01252056,-0.01018287,-0.02833855,0.0271 6027,-0.10424455,-0.03511598,-0.05638400,0.47149451,-0.10368229,-0.033 25450,0.01416982,-0.00013211,-0.00031228,0.00534028,0.00006604,-0.0005 1408,0.00045509,-0.01127594,-0.00962169,-0.02239430,-0.08984483,-0.018 06752,-0.02406131,0.56926369,-0.03330342,-0.13752886,0.02450302,-0.000 23837,-0.00137958,0.00841132,0.00010830,0.00055160,0.00083201,0.005870 38,0.01283133,0.01341535,-0.01702559,-0.10568826,-0.03493577,-0.092449 32,0.47807062,0.01392595,0.02437152,-0.08802244,0.01898040,0.03055523, -0.01835118,0.00044245,-0.00062945,0.00146573,-0.01307868,-0.00784457, -0.02189082,-0.02221022,-0.03349763,-0.13235122,-0.02038838,-0.0284609 6,0.54274745,-0.01112187,0.00271443,0.00699376,-0.00085643,-0.00080403 ,-0.00036662,-0.00028963,0.00015856,-0.00003200,0.00113153,-0.00040666 ,-0.00016952,0.01084010,-0.00336210,-0.00838948,-0.20665629,0.06203524 ,0.12003519,0.21937730,-0.02245177,0.00568562,0.01620158,-0.00259972,- 0.00232570,0.00222027,-0.00051236,0.00012676,-0.00014410,0.00024020,0. 00055236,0.00114408,0.01484175,-0.00603082,-0.01038889,0.06361810,-0.0 7259385,-0.04651253,-0.06345409,0.08264495,0.00657150,-0.00290659,-0.0 0565527,0.00077296,0.00169433,-0.00091638,0.00068168,0.00019476,-0.000 02407,0.00177504,0.00020433,0.00113702,0.01862220,-0.00800410,-0.01558 934,0.11857672,-0.04354991,-0.14162208,-0.12890227,0.04968515,0.151814 97,0.01040841,-0.01199311,0.01072774,-0.00095088,-0.00251559,0.0018895 2,-0.00069478,-0.00024329,-0.00001875,-0.00035785,-0.00245815,-0.00207 105,-0.00807814,0.00665410,-0.00556923,-0.15489251,0.09663753,-0.09180 707,-0.01489241,0.01340837,-0.01420888,0.16650965,0.01398873,-0.015844 81,0.01280134,-0.00112464,-0.00235249,0.00070426,-0.00058581,-0.000397 98,-0.00027412,-0.00125623,-0.00207218,-0.00375028,-0.01235184,0.01238 033,-0.01099395,0.09503431,-0.13431656,0.08300652,0.00631111,-0.005088 52,0.00540057,-0.09785030,0.14595901,-0.00573272,0.00496524,-0.0053846 4,0.00139292,0.00125112,-0.00102098,-0.00004029,-0.00066144,0.00047645 ,-0.00128490,-0.00385613,-0.00357549,-0.01577921,0.01373709,-0.0145405 9,-0.08877116,0.08321523,-0.13122310,0.01216945,-0.01121284,0.01291274 ,0.09866818,-0.08983781,0.14028504,0.00041958,0.00142167,-0.00098936,0 .01057847,0.01548429,0.00652125,0.00259168,-0.00360974,-0.00044698,-0. 02578478,0.01303441,0.01094415,-0.13171039,0.02070849,0.04025556,0.009 49227,-0.00036843,-0.00283788,-0.00050154,-0.00245456,-0.00286916,0.00 073274,-0.00057080,-0.00047918,0.49827918,0.00137385,-0.00091356,0.001 44536,-0.00755962,-0.02747313,0.00425918,-0.00106560,-0.00062236,-0.00 175182,0.01938494,-0.00920890,-0.00998555,0.01712322,-0.09164302,-0.01 308505,0.01386669,-0.00852041,-0.01501569,-0.00118016,-0.00152000,-0.0 0249305,0.00001944,0.00099991,0.00134184,-0.03241657,0.52224861,-0.000 96295,0.00411891,0.00234067,0.00585207,-0.01282534,0.01405380,-0.00040 148,-0.00257456,-0.00012340,-0.01298963,0.00391475,0.01168297,0.040153 32,-0.01574534,-0.10847032,0.02169698,-0.01365308,-0.02427876,-0.00250 554,-0.00338602,-0.00342952,0.00117774,0.00042527,0.00128095,0.0521771 8,0.02263318,0.53186339,0.00336294,-0.00465451,0.01446298,-0.05327556, -0.04260338,-0.01468039,-0.02361988,0.02247540,0.00418967,-0.00039134, -0.00127678,0.00163127,-0.02107610,-0.02536050,0.01302243,0.00015506,- 0.00019501,0.00024753,-0.00002456,0.00007142,-0.00063361,0.00031899,0. 00064730,-0.00031942,-0.10720434,-0.03276215,0.01149011,0.76685025,-0. 00273092,0.01065800,-0.02477232,-0.03824104,-0.09754951,0.02758782,0.0 2360914,0.00860610,0.00972796,0.00120433,0.00153540,-0.00226409,-0.005 49872,0.01643325,0.00462854,0.00248702,0.00144221,-0.00045266,-0.00061 894,-0.00219715,-0.00071795,-0.00050789,-0.00086919,0.00152657,-0.0481 1774,-0.15434027,0.03381911,0.16498721,0.40029673,0.01166106,-0.024064 37,-0.01956400,-0.01455674,0.03082702,-0.05971894,0.00707878,0.0112814 4,0.00948063,0.00012171,-0.00015408,0.00066849,0.01360192,0.01935908,- 0.01203884,0.00190835,0.00126433,0.00021458,-0.00046553,-0.00037027,0. 00051211,-0.00027501,-0.00026401,-0.00002716,0.01104193,0.02242837,-0. 09795808,-0.39125653,-0.11743357,0.51927758,-0.00424488,0.00652007,-0. 00616547,-0.03537359,0.03264067,0.04337351,0.00472346,0.00243389,0.003 38548,0.00082704,-0.00015585,0.00003916,0.00017373,-0.00369561,0.00148 087,-0.00019255,-0.00023388,-0.00078290,0.00006166,0.00004058,0.000167 22,-0.00015913,-0.00026570,0.00020086,-0.01196149,-0.01176761,0.022363 54,-0.58267355,-0.09148308,0.38042525,0.63423326,0.00322976,-0.0047525 8,0.00332254,0.03899859,0.01155359,-0.02921194,-0.00236646,-0.00438745 ,-0.00412460,0.00005803,-0.00042660,0.00059561,-0.00065205,-0.00875771 ,0.00016064,-0.00054951,-0.00039830,-0.00024542,0.00021587,0.00063081, 0.00027479,0.00015870,0.00019289,-0.00034357,-0.02614795,0.01040645,0. 01914491,-0.07163954,-0.11229088,0.05176287,0.06262101,0.09416769,0.00 068018,-0.00096601,0.00387532,0.04355986,-0.02449986,-0.01115679,-0.00 369635,-0.00583217,-0.00545851,-0.00046436,0.00022048,-0.00039143,0.00 156991,0.00241596,0.00122288,-0.00028251,0.00005451,0.00059942,0.00004 477,0.00004800,-0.00009812,0.00005603,0.00012666,-0.00010609,0.0219459 5,0.00848537,0.00264712,0.38100170,0.06647491,-0.34646202,-0.45053384, -0.04438518,0.35677887,0.00042133,-0.00041564,0.00010296,-0.00064944,- 0.00303208,-0.00162973,-0.00124418,-0.00034018,0.00008507,-0.00378026, 0.00110440,0.00457783,-0.01484346,0.01343015,-0.01341424,0.00094399,-0 .00092153,-0.00117460,0.00003389,-0.00035264,-0.00004824,0.00041379,0. 00018521,0.00064223,-0.15755771,0.09706566,-0.08418353,0.01422477,-0.0 0719835,0.01201321,-0.00247100,-0.00027081,-0.00133615,0.17047863,0.00 031910,-0.00062304,0.00050014,-0.00276364,-0.00451688,-0.00071484,-0.0 0079228,0.00094716,-0.00000021,0.00054279,0.00054282,-0.00117381,0.004 27138,-0.00398326,0.00226105,0.00001969,-0.00008038,0.00087580,-0.0002 0372,0.00026762,-0.00010302,-0.00002433,0.00005292,-0.00070252,0.09937 222,-0.13012248,0.07964856,0.01651521,-0.01938742,0.01759041,-0.000152 12,0.00204548,-0.00385865,-0.10606018,0.14389488,-0.00023109,0.0000425 8,0.00018594,-0.00029508,0.00035895,-0.00033799,0.00060410,0.00038181, -0.00027264,0.00312616,-0.00161480,-0.00239743,0.01126823,-0.01266929, 0.01106159,0.00052491,-0.00007809,0.00167065,-0.00006165,0.00026777,0. 00008493,-0.00021450,0.00005105,-0.00039623,-0.08478596,0.07903392,-0. 11278452,-0.00807022,0.00417839,-0.00811948,0.00205908,-0.00005841,0.0 0188508,0.09204425,-0.08443197,0.12069533,-0.00056490,-0.00045310,0.00 082014,0.00013017,-0.00135522,-0.00001679,0.00022581,-0.00017390,-0.00 030508,0.00175978,-0.00027292,0.00076535,0.00987495,0.01493395,0.01909 779,-0.00456731,0.00190014,0.00292648,0.00076235,0.00093902,0.00132447 ,-0.00002902,-0.00023007,-0.00007119,-0.07223214,-0.04665303,-0.063109 95,-0.00784277,-0.00583813,-0.01543205,0.00141692,-0.00012776,0.003242 65,-0.00646956,-0.01113414,-0.01616743,0.07651635,-0.00019931,0.000927 69,0.00080641,-0.00019911,-0.00468392,0.00272021,-0.00041105,-0.000603 78,-0.00047910,-0.00084943,-0.00007307,-0.00032961,-0.00106992,-0.0038 7124,-0.00491169,0.00126121,0.00048423,-0.00018248,-0.00030830,0.00001 274,-0.00025708,-0.00008796,0.00009813,-0.00015881,-0.04659462,-0.1188 4670,-0.11348561,-0.01255111,-0.01826102,-0.02169677,0.00366865,0.0018 8273,0.00132141,0.00639438,0.01128045,0.01472869,0.04928093,0.13180467 ,0.00029572,0.00027740,-0.00093179,-0.00131069,0.00269996,-0.00095022, 0.00004361,0.00034722,0.00036216,-0.00092539,0.00089621,0.00084761,-0. 00631972,-0.00864081,-0.01377424,0.00434351,-0.00063119,-0.00155186,-0 .00048815,-0.00097367,-0.00069553,0.00010802,0.00016264,0.00045989,-0. 06243549,-0.11111532,-0.20937426,0.00514752,0.00432169,0.01282279,-0.0 0003826,0.00042369,-0.00184181,-0.00595118,-0.00931147,-0.01300993,0.0 6800927,0.12100396,0.22674177,0.00046011,-0.00093252,-0.00204835,0.000 61698,-0.00007187,-0.00018520,-0.00382420,0.00238645,-0.00306843,0.011 11693,0.01881068,-0.00814000,-0.11448348,-0.10796950,0.04618378,-0.005 59927,-0.00868169,0.00316585,0.00055199,0.00038305,-0.00007694,-0.0000 6594,0.00012699,0.00028496,-0.01322967,-0.01962707,0.00899336,-0.00312 199,0.00484276,0.00275850,-0.00096143,-0.00220781,0.00070230,0.0005177 9,-0.00038087,-0.00066325,0.00101101,0.00002515,-0.00030365,0.12472850 ,-0.00071510,0.00000447,-0.00297803,0.00030135,0.00101636,-0.00020476, 0.00287158,-0.00025963,0.00167262,-0.00750514,-0.01440056,0.00638612,- 0.10865817,-0.22698961,0.07536082,-0.00801895,-0.01327532,0.00436600,0 .00040816,0.00017660,0.00025949,0.00005232,0.00075934,0.00001514,0.006 01692,0.01077455,-0.00413861,0.00320970,-0.00217832,-0.00245568,0.0005 3598,0.00153206,-0.00035460,-0.00049179,0.00049756,0.00039344,-0.00051 471,0.00048166,0.00037458,0.11354644,0.24219423,-0.00185549,-0.0025448 4,-0.00555668,-0.00017408,0.00007220,0.00050125,-0.00324013,0.00175867 ,-0.00100853,0.00828341,0.01440745,-0.00658833,0.04616387,0.07485034,- 0.08001583,-0.01400493,-0.02267705,0.00900314,0.00057585,0.00043212,0. 00105777,0.00015374,0.00069181,0.00102343,0.00973953,0.01487736,-0.007 12015,0.00271025,-0.00366620,-0.00170977,0.00078272,0.00167960,-0.0004 5824,-0.00046870,-0.00014511,0.00072805,-0.00051695,0.00043045,0.00025 036,-0.04847340,-0.07874525,0.08855191,-0.00023125,-0.00015701,0.00070 966,-0.00115732,-0.00191583,0.00070172,-0.01039614,0.00373537,0.007553 09,-0.21005677,0.05915560,0.11742531,-0.01561040,0.00656057,0.01033679 ,0.00065156,-0.00037685,0.00161144,0.00008354,-0.00025488,-0.00099600, 0.00051786,0.00005541,-0.00005782,-0.00155851,0.00215915,-0.00305614,0 .00079491,0.00043769,-0.00037375,-0.00014956,-0.00018208,0.00009652,-0 .00076632,0.00014646,0.00083651,0.00010260,0.00004446,-0.00001590,0.00 086389,-0.00014891,0.00000252,0.22554685,-0.00000067,0.00011883,0.0005 2024,-0.00289767,-0.00227150,0.00176367,-0.02184833,0.00561837,0.01703 515,0.06239362,-0.07241005,-0.04819430,0.01513284,-0.00638908,-0.01213 122,-0.00101573,0.00060080,-0.00064465,0.00006622,0.00040463,0.0003345 1,-0.00019518,-0.00013553,-0.00008603,0.00263084,-0.00184951,0.0034367 9,0.00029926,-0.00224910,-0.00002380,-0.00001151,0.00064892,-0.0000351 7,0.00126144,-0.00001537,-0.00067181,-0.00035271,0.00025785,0.00026971 ,-0.00034558,0.00022676,-0.00051177,-0.06522950,0.08275708,-0.00001893 ,-0.00020016,-0.00007414,-0.00052004,0.00023042,-0.00067164,0.00649897 ,-0.00148454,-0.00631350,0.11902555,-0.04758319,-0.13840533,-0.0158961 7,0.00533303,0.01121974,-0.00033315,0.00030171,0.00156741,0.00018555,- 0.00014482,-0.00015611,0.00020207,0.00011101,0.00019923,-0.00271589,0. 00194823,-0.00204375,-0.00018957,0.00073282,-0.00025560,-0.00002605,-0 .00026544,0.00009500,-0.00090724,0.00036311,0.00086150,-0.00004502,0.0 0023536,0.00002633,0.00064862,-0.00050372,0.00069653,-0.12709237,0.047 49556,0.14553315,0.00041144,0.00052745,0.00032842,-0.00201028,-0.00197 825,0.00104508,-0.00589978,-0.00809617,-0.01133673,-0.08585027,-0.0501 6208,-0.07198675,-0.00815353,-0.01005035,-0.01573714,-0.00219657,0.003 04446,-0.00171930,0.00018407,0.00002263,-0.00016021,-0.00014627,-0.000 82990,-0.00098912,0.00098849,-0.00126289,-0.00042248,0.00013437,-0.001 62078,-0.00044126,-0.00017686,0.00037742,0.00021400,0.00040542,0.00011 515,0.00007101,-0.00042778,0.00066395,0.00040052,0.00079146,-0.0000204 6,0.00054146,0.01142651,0.01341415,0.02038400,0.09079250,0.00005695,-0 .00045513,0.00063773,-0.00107128,-0.00237294,0.00075198,-0.00867855,-0 .01508702,-0.01777231,-0.05031226,-0.12295180,-0.11015842,0.00770850,0 .01224708,0.01645661,0.00332051,-0.00246465,0.00231109,-0.00010292,-0. 00013741,-0.00010601,0.00056555,0.00082129,0.00110562,-0.00061920,0.00 105179,0.00043622,0.00042465,-0.00081651,-0.00056755,-0.00018996,0.000 18139,0.00022185,-0.00024006,0.00008997,0.00017362,0.00003620,0.000033 17,-0.00021869,-0.00064110,0.00079079,-0.00031383,-0.00353882,-0.00474 045,-0.00784815,0.05602795,0.13399524,0.00032631,0.00042220,-0.0005722 3,0.00160787,0.00190868,0.00006067,0.00586064,0.00890076,0.01016429,-0 .07507392,-0.11166924,-0.21162843,-0.00556073,-0.00919645,-0.01433440, -0.00246168,0.00351328,-0.00134471,0.00010318,0.00018386,0.00053499,-0 .00072219,-0.00078659,-0.00065582,0.00123759,-0.00044188,0.00097347,-0 .00030388,0.00001471,0.00010467,0.00004045,-0.00004316,-0.00007677,0.0 0023585,0.00012620,0.00003398,-0.00046852,0.00022477,0.00046547,0.0003 9440,-0.00004194,0.00013404,-0.00669516,-0.00907142,-0.01375383,0.0801 0756,0.11443536,0.22796670,0.00146325,0.00039993,0.00279450,-0.0266663 3,0.03375644,0.00739732,-0.08113539,0.08194333,0.03200851,0.00702212,- 0.01449848,-0.00427468,-0.00181735,-0.00165566,-0.00024705,0.00015940, 0.00005292,-0.00032478,0.00000594,0.00002432,-0.00004638,0.00003717,0. 00001673,0.00006052,0.00025010,0.00056878,0.00089936,-0.00226957,-0.00 624511,-0.00471102,-0.00151785,0.00183714,0.00244369,0.00011424,-0.000 09674,-0.00004869,0.00008312,0.00022460,-0.00017468,0.00056389,-0.0003 6459,0.00035159,0.00123323,-0.00067993,-0.00011202,-0.00073844,-0.0019 3276,0.00042785,0.10073863,-0.00052067,0.00029935,0.00016177,0.0002047 6,0.00180048,-0.00022284,0.09054829,-0.25594880,-0.08444959,0.00626042 ,-0.01746540,-0.00743499,-0.00217945,-0.00195845,0.00020788,0.00008896 ,-0.00030741,-0.00020557,-0.00002747,-0.00005728,0.00016138,0.00001718 ,0.00010719,0.00007817,-0.00023908,0.00061535,0.00008117,-0.00062541,0 .00024146,-0.00075983,-0.00012159,0.00015951,0.00049169,0.00006082,-0. 00002608,0.00000277,-0.00002746,0.00010471,-0.00001929,0.00059657,-0.0 0033014,0.00051849,0.00033937,0.00159935,-0.00008936,-0.00067165,-0.00 219822,0.00159007,-0.09301525,0.26966142,-0.00059136,0.00182861,0.0016 8444,-0.01025222,0.01345860,0.00263450,0.03892138,-0.08726908,-0.08854 818,-0.00430264,0.01110524,0.00482383,0.00083544,0.00130482,-0.0003910 1,-0.00006779,-0.00002530,-0.00015286,-0.00002316,0.00008499,-0.000148 15,0.00001275,-0.00005525,-0.00002115,0.00031050,-0.00019844,0.0003403 5,-0.00100505,-0.00135291,-0.00240621,-0.00094157,0.00061663,0.0015526 7,-0.00001247,-0.00003435,-0.00001454,0.00012924,0.00013842,-0.0000630 9,-0.00021702,0.00012324,-0.00038292,-0.00029414,-0.00013516,0.0014497 0,0.00023376,0.00124974,-0.00011995,-0.03712326,0.08854101,0.08870399, -0.00719172,0.00056271,0.00070017,-0.00709242,0.00243657,-0.04078745,- 0.05108084,0.00259001,0.02567203,0.00056571,-0.00152096,0.01436175,-0. 00218205,-0.00068950,0.00038050,-0.00015480,-0.00023730,0.00030542,0.0 0005081,0.00010304,-0.00015493,0.00013611,0.00009966,0.00004860,-0.000 14687,0.00015822,0.00025649,0.00225641,-0.00122818,-0.00275063,-0.0004 5717,-0.00032126,0.00083152,0.00007720,0.00005432,-0.00004729,-0.00000 279,0.00005904,-0.00002007,0.00049869,-0.00026022,0.00028418,-0.000739 06,-0.00165952,0.00089386,0.00109711,-0.00030007,0.00045029,0.00177232 ,-0.00132298,0.01349775,0.06116238,-0.00008229,0.00010835,-0.00029238, 0.00106311,-0.00079089,0.00218145,0.00126067,-0.05269186,0.00796138,-0 .00175848,-0.00105826,0.02447332,-0.00255863,-0.00178726,0.00092564,-0 .00007300,-0.00007528,-0.00037218,-0.00002953,-0.00004979,-0.00003239, 0.00008199,0.00005340,-0.00003316,-0.00003138,0.00009661,0.00009658,0. 00054493,-0.00029558,0.00127982,-0.00006226,0.00013074,-0.00019078,0.0 0010145,-0.00002826,-0.00009819,0.00007505,-0.00022175,-0.00000897,0.0 0066859,-0.00043324,0.00039222,-0.00087926,-0.00232816,0.00151186,0.00 031846,0.00165884,0.00011774,-0.00013629,0.00270647,-0.02843910,0.0019 1830,0.05406054,-0.00185808,-0.00016372,0.00060480,-0.00204689,0.00034 574,-0.00774493,0.01281702,0.00763299,-0.32724465,0.00166912,-0.000095 41,-0.00467795,0.00067381,0.00029326,0.00004297,0.00006762,-0.00026797 ,0.00027009,0.00000411,0.00000558,0.00003739,-0.00000377,0.00001632,0. 00002854,0.00010810,0.00009215,-0.00021011,0.00042654,-0.00034137,-0.0 0086443,-0.00053467,0.00002903,0.00056099,-0.00006039,0.00002665,0.000 06708,0.00003152,0.00010635,0.00002798,-0.00016645,0.00005406,-0.00005 310,-0.00016991,0.00123734,0.00003077,-0.00026078,-0.00024945,0.001665 70,0.00086128,0.00044984,-0.00911662,-0.01132784,-0.00927389,0.3467973 5,0.00306371,0.00392326,-0.00084960,-0.15681149,-0.14160916,0.06914618 ,-0.01542445,-0.02426997,0.01124551,-0.00448606,0.00223776,-0.00293930 ,-0.00032254,0.00073744,-0.00041174,0.00062389,-0.00018668,-0.00114026 ,0.00004379,0.00016855,-0.00011438,0.00007829,0.00025920,-0.00010707,- 0.00113737,0.00224461,0.00226039,0.01419032,0.01226149,-0.00952304,-0. 00235010,-0.00284624,0.00041919,0.00016987,0.00041106,-0.00007362,0.00 013826,0.00065441,-0.00026392,-0.00003162,0.00008457,0.00002053,-0.000 51531,-0.00091256,0.00006618,-0.00062188,-0.00059100,0.00054142,0.0003 2487,0.00041963,0.00076680,0.00115960,-0.00027537,-0.00048639,0.161828 18,0.00353176,0.00471728,-0.00083773,-0.14181541,-0.25785597,0.0993574 1,0.00263539,0.00588728,-0.00349789,0.00145893,0.00023135,0.00057950,0 .00075166,0.00007779,-0.00052866,-0.00008654,0.00037985,-0.00130495,0. 00020100,0.00020874,-0.00009629,0.00010586,0.00015692,-0.00013324,0.00 275920,-0.00186060,-0.00215269,-0.01728811,-0.02845696,0.01196648,0.00 020541,0.00711583,0.00010306,-0.00032723,-0.00073631,0.00005683,-0.000 17024,-0.00075182,0.00027410,-0.00000787,0.00011505,0.00000938,0.00018 165,0.00025294,-0.00015916,0.00019213,0.00018790,-0.00007929,0.0005696 5,0.00041833,-0.00025690,-0.00020028,0.00025036,-0.00020612,0.14673104 ,0.26901540,0.01767831,0.02668880,-0.01134922,0.06913827,0.09920227,-0 .10640556,-0.00650728,-0.01136039,0.00596946,-0.00264627,0.00090868,-0 .00059081,-0.00041140,-0.00051825,-0.00061681,-0.00145526,-0.00213656, -0.00584884,0.00026865,0.00102248,-0.00049697,0.00077516,0.00069779,-0 .00047114,0.00227576,-0.00177197,0.00008451,-0.01038301,-0.00994631,0. 00827635,0.00050765,0.00236630,-0.00198098,-0.00028307,-0.00057382,0.0 0001193,-0.00010012,-0.00025409,0.00005905,0.00001784,-0.00005914,-0.0 0002215,-0.00028408,-0.00044305,0.00001806,-0.00032179,-0.00044299,0.0 0019795,0.00053292,0.00013010,0.00018133,-0.00036605,-0.00064171,-0.00 012886,-0.06830230,-0.10285113,0.11163273,-0.10175592,0.10183193,0.032 96683,0.00087260,-0.00296159,-0.00197270,0.00099783,-0.00162531,-0.000 76517,-0.00001011,0.00003571,-0.00012053,-0.00074894,-0.00181027,0.001 17188,0.00720991,-0.01536153,-0.00487606,0.00154736,-0.00005927,-0.000 21048,-0.00045474,-0.00181788,0.00028661,0.00000224,0.00036334,0.00025 278,-0.00080303,-0.00047248,-0.00055406,0.00085900,-0.00006676,-0.0002 1734,-0.00003950,-0.00006657,0.00009080,0.00001392,0.00000524,-0.00004 461,-0.00035559,-0.00020410,-0.00052023,-0.00012202,-0.00006989,-0.000 06332,-0.00003683,0.00006212,-0.00000850,0.00020074,0.00039377,0.00001 132,-0.00001628,0.00004614,0.00005987,-0.00015591,0.00040440,0.0006200 6,0.10423661,0.10188784,-0.25716622,-0.07027218,-0.00025835,0.00322177 ,0.00098479,-0.00042494,0.00037548,0.00040574,0.00022841,-0.00031170,- 0.00003429,-0.00087159,-0.00200600,0.00197394,0.00838009,-0.01751432,- 0.00453711,0.00018529,0.00158045,-0.00027651,-0.00178529,-0.00215827,0 .00010800,-0.00016045,0.00062083,0.00019961,0.00072774,-0.00004087,0.0 0097890,-0.00064242,0.00025113,0.00002033,0.00002275,0.00011438,0.0000 3135,0.00001678,-0.00002823,-0.00006205,-0.00032483,-0.00029901,-0.000 73874,-0.00015696,-0.00004807,-0.00001976,-0.00006711,0.00010880,-0.00 003682,-0.00046437,0.00026257,-0.00055143,-0.00016785,0.00030167,0.000 13491,-0.00000021,0.00044236,-0.00046527,-0.10582563,0.27068652,0.0263 0750,-0.06102832,-0.06670393,0.01477428,-0.03557789,-0.02632056,0.0026 2917,-0.00105297,0.00207217,-0.00037109,-0.00004516,0.00002117,0.00010 151,0.00118405,-0.00141376,-0.00354778,0.00992647,0.00468531,0.0000089 9,0.00070658,0.00115414,0.00051797,0.00140653,-0.00044287,0.00080285,- 0.00050830,0.00058281,-0.00406260,0.00662758,-0.00359275,0.00309371,-0 .00198293,-0.00091392,-0.00021788,-0.00024702,0.00004997,-0.00007579,0 .00010049,0.00008784,0.00007332,0.00028000,0.00050533,-0.00009049,-0.0 0004635,-0.00002888,0.00003558,0.00000115,0.00005118,-0.00087602,0.000 64071,-0.00005877,0.00010655,0.00032939,0.00025867,0.00036977,-0.00048 951,0.00063948,-0.03641948,0.07140403,0.08417220,-0.31476290,0.0033402 7,-0.06728608,0.00418632,0.00018720,0.00135444,0.00028393,0.00029979,0 .00042543,0.00014468,0.00017503,0.00016578,-0.00049875,-0.00056409,0.0 0124353,-0.00937134,-0.00006936,-0.00130058,-0.00033162,-0.00172173,-0 .00007031,0.00156865,0.00015852,-0.00012225,-0.00030994,-0.00003318,0. 00005838,0.00001466,-0.00002827,-0.00027110,0.00039408,-0.00011829,-0. 00027771,0.00002051,-0.00009278,0.00003372,0.00010101,-0.00001124,-0.0 0005647,-0.00004805,-0.00012487,-0.00035574,0.00008170,0.00002039,0.00 001496,0.00002710,0.00001557,-0.00003883,0.00017589,-0.00017874,0.0001 1172,0.00028766,-0.00019221,0.00019619,0.00023594,0.00016759,-0.000754 00,-0.01144135,-0.00029891,-0.00316005,0.32924182,0.00215792,-0.052346 36,-0.00120522,-0.00050992,-0.00065758,-0.00099742,0.00013969,0.000098 39,0.00041351,0.00031347,-0.00010693,0.00017030,-0.00169884,-0.0018270 1,0.00213876,-0.02411345,-0.00021746,-0.00558031,-0.00179797,-0.002290 73,0.00033358,-0.00003995,0.00165422,-0.00031845,-0.00009754,0.0001068 6,0.00000618,-0.00094631,-0.00028038,-0.00094879,0.00011533,0.00011427 ,0.00013820,0.00002425,-0.00021376,-0.00007858,0.00012133,-0.00002648, -0.00006968,-0.00019595,-0.00040359,-0.00077731,0.00002439,-0.00004870 ,0.00003521,0.00005587,0.00005789,-0.00007084,-0.00030465,0.00031558,- 0.00013339,-0.00007375,0.00039334,0.00017370,0.00055815,0.00020428,0.0 0044826,0.02719862,0.00160672,0.00837147,-0.00093069,0.05386742,-0.054 50397,-0.00274125,-0.06389984,-0.03744732,-0.00069243,-0.01916000,0.00 296082,-0.00031130,-0.00685961,0.00041243,0.00029053,0.00000254,0.0008 6278,0.00054345,-0.00159888,0.01068497,0.00097863,0.00441408,0.0010144 1,0.00113067,-0.00041451,0.00060154,0.00036024,0.00119899,0.00019956,- 0.00017789,-0.00005716,-0.00342572,0.00130731,0.00136007,0.00110326,0. 00028404,-0.00027268,-0.00001397,-0.00009513,-0.00000324,-0.00003805,- 0.00006128,0.00004149,0.00011977,0.00019622,0.00046388,-0.00014780,-0. 00009823,0.00000537,0.00001416,-0.00010357,0.00013304,0.00016104,0.000 12644,0.00005263,-0.00233487,0.00011334,-0.00035170,-0.00062435,0.0002 4682,0.00084051,0.01031233,0.00075258,0.00519516,0.07008898,-0.0020491 9,0.07890985\\0.00000716,-0.00000108,0.00001278,0.00000182,-0.00001330 ,-0.00002417,0.00002788,0.00000421,-0.00000011,-0.00000437,-0.00000411 ,0.00000455,-0.00001407,0.00000910,0.00000589,-0.00000004,0.00000615,- 0.00000007,0.00000235,0.00001317,0.00000095,-0.00000610,0.00000114,-0. 00000153,-0.00000755,-0.00000441,0.00000441,-0.00000691,-0.00000033,-0 .00000185,0.00000046,-0.00001721,-0.00000171,-0.00001131,-0.00000548,0 .00000898,-0.00000873,-0.00000539,0.00000767,-0.00001073,0.00000841,0. 00000819,-0.00000027,0.00001292,-0.00000225,-0.00000173,0.00000073,0.0 0000678,0.00000791,0.00000266,-0.00000601,0.00000159,0.00000005,-0.000 00429,0.00001065,-0.00001217,-0.00000383,0.00000721,0.00000333,-0.0000 1252,0.00000481,0.00000161,-0.00000188\\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 14 minutes 19.1 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:42:34 2018.