Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401940/Gau-8097.inp" -scrdir="/scratch/webmo-13362/401940/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8098. 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 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------- C10H11O2N --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 O 5 B5 4 A4 2 D3 0 N 5 B6 4 A5 2 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 7 D15 0 H 7 B18 5 A17 4 D16 0 H 4 B19 2 A18 1 D17 0 H 4 B20 2 A19 1 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.51689 B2 1.21017 B3 1.52056 B4 1.52597 B5 1.20757 B6 1.37777 B7 1.41698 B8 1.34402 B9 1.3436 B10 1.34097 B11 1.34111 B12 1.3418 B13 1.1036 B14 1.10474 B15 1.10468 B16 1.10414 B17 1.09989 B18 1.01942 B19 1.11509 B20 1.11492 B21 1.11404 B22 1.11358 B23 1.11422 A1 121.68057 A2 118.79784 A3 111.87447 A4 118.10469 A5 115.96892 A6 126.58867 A7 125.48135 A8 120.62816 A9 120.29598 A10 119.46161 A11 120.08161 A12 118.79983 A13 119.71459 A14 120.1807 A15 120.12173 A16 122.23003 A17 122.3853 A18 108.64863 A19 109.48449 A20 110.6044 A21 110.28303 A22 110.83015 D1 -178.07812 D2 -132.01064 D3 83.98739 D4 -98.58917 D5 179.78677 D6 -10.85772 D7 -179.42852 D8 0.29776 D9 0.08212 D10 -0.22104 D11 179.91523 D12 179.77928 D13 179.74015 D14 179.96659 D15 -0.06692 D16 1.41703 D17 -12.99858 D18 104.03516 D19 126.57351 D20 -112.8222 D21 7.04124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 estimate D2E/DX2 ! ! R2 R(1,22) 1.114 estimate D2E/DX2 ! ! R3 R(1,23) 1.1136 estimate D2E/DX2 ! ! R4 R(1,24) 1.1142 estimate D2E/DX2 ! ! R5 R(2,3) 1.2102 estimate D2E/DX2 ! ! R6 R(2,4) 1.5206 estimate D2E/DX2 ! ! R7 R(4,5) 1.526 estimate D2E/DX2 ! ! R8 R(4,20) 1.1151 estimate D2E/DX2 ! ! R9 R(4,21) 1.1149 estimate D2E/DX2 ! ! R10 R(5,6) 1.2076 estimate D2E/DX2 ! ! R11 R(5,7) 1.3778 estimate D2E/DX2 ! ! R12 R(7,8) 1.417 estimate D2E/DX2 ! ! R13 R(7,19) 1.0194 estimate D2E/DX2 ! ! R14 R(8,9) 1.344 estimate D2E/DX2 ! ! R15 R(8,13) 1.3452 estimate D2E/DX2 ! ! R16 R(9,10) 1.3436 estimate D2E/DX2 ! ! R17 R(9,18) 1.0999 estimate D2E/DX2 ! ! R18 R(10,11) 1.341 estimate D2E/DX2 ! ! R19 R(10,17) 1.1041 estimate D2E/DX2 ! ! R20 R(11,12) 1.3411 estimate D2E/DX2 ! ! R21 R(11,16) 1.1047 estimate D2E/DX2 ! ! R22 R(12,13) 1.3418 estimate D2E/DX2 ! ! R23 R(12,15) 1.1047 estimate D2E/DX2 ! ! R24 R(13,14) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,22) 110.6044 estimate D2E/DX2 ! ! A2 A(2,1,23) 110.283 estimate D2E/DX2 ! ! A3 A(2,1,24) 110.8301 estimate D2E/DX2 ! ! A4 A(22,1,23) 108.9654 estimate D2E/DX2 ! ! A5 A(22,1,24) 107.8235 estimate D2E/DX2 ! ! A6 A(23,1,24) 108.2558 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6806 estimate D2E/DX2 ! ! A8 A(1,2,4) 118.7978 estimate D2E/DX2 ! ! A9 A(3,2,4) 119.494 estimate D2E/DX2 ! ! A10 A(2,4,5) 111.8745 estimate D2E/DX2 ! ! A11 A(2,4,20) 108.6486 estimate D2E/DX2 ! ! A12 A(2,4,21) 109.4845 estimate D2E/DX2 ! ! A13 A(5,4,20) 107.8972 estimate D2E/DX2 ! ! A14 A(5,4,21) 111.3683 estimate D2E/DX2 ! ! A15 A(20,4,21) 107.4175 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.1047 estimate D2E/DX2 ! ! A17 A(4,5,7) 115.9689 estimate D2E/DX2 ! ! A18 A(6,5,7) 125.8697 estimate D2E/DX2 ! ! A19 A(5,7,8) 126.5887 estimate D2E/DX2 ! ! A20 A(5,7,19) 122.3853 estimate D2E/DX2 ! ! A21 A(8,7,19) 111.0092 estimate D2E/DX2 ! ! A22 A(7,8,9) 125.4814 estimate D2E/DX2 ! ! A23 A(7,8,13) 115.8794 estimate D2E/DX2 ! ! A24 A(9,8,13) 118.6309 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.6282 estimate D2E/DX2 ! ! A26 A(8,9,18) 122.23 estimate D2E/DX2 ! ! A27 A(10,9,18) 117.1389 estimate D2E/DX2 ! ! A28 A(9,10,11) 120.296 estimate D2E/DX2 ! ! A29 A(9,10,17) 120.1217 estimate D2E/DX2 ! ! A30 A(11,10,17) 119.5815 estimate D2E/DX2 ! ! A31 A(10,11,12) 119.4616 estimate D2E/DX2 ! ! A32 A(10,11,16) 120.1807 estimate D2E/DX2 ! ! A33 A(12,11,16) 120.3568 estimate D2E/DX2 ! ! A34 A(11,12,13) 120.0816 estimate D2E/DX2 ! ! A35 A(11,12,15) 119.7146 estimate D2E/DX2 ! ! A36 A(13,12,15) 120.2038 estimate D2E/DX2 ! ! A37 A(8,13,12) 120.8998 estimate D2E/DX2 ! ! A38 A(8,13,14) 120.3004 estimate D2E/DX2 ! ! A39 A(12,13,14) 118.7998 estimate D2E/DX2 ! ! D1 D(22,1,2,3) 126.5735 estimate D2E/DX2 ! ! D2 D(22,1,2,4) -51.5046 estimate D2E/DX2 ! ! D3 D(23,1,2,3) -112.8222 estimate D2E/DX2 ! ! D4 D(23,1,2,4) 69.0997 estimate D2E/DX2 ! ! D5 D(24,1,2,3) 7.0412 estimate D2E/DX2 ! ! D6 D(24,1,2,4) -171.0369 estimate D2E/DX2 ! ! D7 D(1,2,4,5) -132.0106 estimate D2E/DX2 ! ! D8 D(1,2,4,20) -12.9986 estimate D2E/DX2 ! ! D9 D(1,2,4,21) 104.0352 estimate D2E/DX2 ! ! D10 D(3,2,4,5) 49.8683 estimate D2E/DX2 ! ! D11 D(3,2,4,20) 168.8804 estimate D2E/DX2 ! ! D12 D(3,2,4,21) -74.0859 estimate D2E/DX2 ! ! D13 D(2,4,5,6) 83.9874 estimate D2E/DX2 ! ! D14 D(2,4,5,7) -98.5892 estimate D2E/DX2 ! ! D15 D(20,4,5,6) -35.468 estimate D2E/DX2 ! ! D16 D(20,4,5,7) 141.9554 estimate D2E/DX2 ! ! D17 D(21,4,5,6) -153.1215 estimate D2E/DX2 ! ! D18 D(21,4,5,7) 24.3019 estimate D2E/DX2 ! ! D19 D(4,5,7,8) 179.7868 estimate D2E/DX2 ! ! D20 D(4,5,7,19) 1.417 estimate D2E/DX2 ! ! D21 D(6,5,7,8) -3.0181 estimate D2E/DX2 ! ! D22 D(6,5,7,19) 178.6122 estimate D2E/DX2 ! ! D23 D(5,7,8,9) -10.8577 estimate D2E/DX2 ! ! D24 D(5,7,8,13) 170.2144 estimate D2E/DX2 ! ! D25 D(19,7,8,9) 167.6676 estimate D2E/DX2 ! ! D26 D(19,7,8,13) -11.2603 estimate D2E/DX2 ! ! D27 D(7,8,9,10) -179.4285 estimate D2E/DX2 ! ! D28 D(7,8,9,18) -0.0669 estimate D2E/DX2 ! ! D29 D(13,8,9,10) -0.5275 estimate D2E/DX2 ! ! D30 D(13,8,9,18) 178.8341 estimate D2E/DX2 ! ! D31 D(7,8,13,12) 179.3938 estimate D2E/DX2 ! ! D32 D(7,8,13,14) -0.5372 estimate D2E/DX2 ! ! D33 D(9,8,13,12) 0.3885 estimate D2E/DX2 ! ! D34 D(9,8,13,14) -179.5425 estimate D2E/DX2 ! ! D35 D(8,9,10,11) 0.2978 estimate D2E/DX2 ! ! D36 D(8,9,10,17) 179.9666 estimate D2E/DX2 ! ! D37 D(18,9,10,11) -179.0954 estimate D2E/DX2 ! ! D38 D(18,9,10,17) 0.5734 estimate D2E/DX2 ! ! D39 D(9,10,11,12) 0.0821 estimate D2E/DX2 ! ! D40 D(9,10,11,16) 179.7401 estimate D2E/DX2 ! ! D41 D(17,10,11,12) -179.5885 estimate D2E/DX2 ! ! D42 D(17,10,11,16) 0.0695 estimate D2E/DX2 ! ! D43 D(10,11,12,13) -0.221 estimate D2E/DX2 ! ! D44 D(10,11,12,15) 179.7793 estimate D2E/DX2 ! ! D45 D(16,11,12,13) -179.8785 estimate D2E/DX2 ! ! D46 D(16,11,12,15) 0.1219 estimate D2E/DX2 ! ! D47 D(11,12,13,8) -0.0168 estimate D2E/DX2 ! ! D48 D(11,12,13,14) 179.9152 estimate D2E/DX2 ! ! D49 D(15,12,13,8) 179.9828 estimate D2E/DX2 ! ! D50 D(15,12,13,14) -0.0851 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.516892 3 8 0 1.029839 0.000000 2.152451 4 6 0 -1.331753 -0.044688 2.249376 5 6 0 -1.408687 1.005515 3.353790 6 8 0 -1.737050 2.127244 3.050253 7 7 0 -1.144328 0.559212 4.630185 8 6 0 -1.148292 1.336944 5.814641 9 6 0 -1.209476 2.678555 5.866776 10 6 0 -1.195579 3.319037 7.047813 11 6 0 -1.114233 2.625440 8.192583 12 6 0 -1.045151 1.286807 8.149280 13 6 0 -1.062086 0.650340 6.968157 14 1 0 -1.002729 -0.451611 6.957122 15 1 0 -0.974327 0.711431 9.089690 16 1 0 -1.098628 3.154197 9.162374 17 1 0 -1.245666 4.421547 7.080876 18 1 0 -1.262090 3.299032 4.960136 19 1 0 -0.890226 -0.407845 4.828793 20 1 0 -2.147651 0.165713 1.518990 21 1 0 -1.500540 -1.070621 2.651898 22 1 0 -0.621345 -0.837450 -0.392047 23 1 0 -0.405145 0.962758 -0.386032 24 1 0 1.033542 -0.127658 -0.396216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516892 0.000000 3 O 2.386130 1.210167 0.000000 4 C 2.614432 1.520557 2.364002 0.000000 5 C 3.774039 2.523817 2.898394 1.525967 0.000000 6 O 4.104455 3.145426 3.603732 2.350097 1.207573 7 N 4.802168 3.363747 3.343484 2.463346 1.377772 8 C 6.075857 4.645066 4.465793 3.828012 2.496685 9 C 6.561749 5.249665 5.097587 4.529524 3.025532 10 C 7.881439 6.560221 6.319261 5.861586 4.363898 11 C 8.674841 7.259428 6.926266 6.519095 5.111240 12 C 8.316188 6.836430 6.474829 6.055071 4.817469 13 C 7.078572 5.591713 5.290569 4.777309 3.648277 14 H 7.043505 5.550272 5.236425 4.736741 3.907943 15 H 9.169400 7.668292 7.255900 6.891252 5.759835 16 H 9.752182 8.343221 7.976111 7.620811 6.201018 17 H 8.440413 7.215239 7.001241 6.580126 5.058361 18 H 6.089289 4.932790 4.900984 4.305060 2.803937 19 H 4.927077 3.453626 3.319005 2.642011 2.107611 20 H 2.635754 2.154036 3.244253 1.115089 2.148913 21 H 3.229615 2.164738 2.792579 1.114923 2.193497 22 H 1.114044 2.175188 3.146776 2.847853 4.248261 23 H 1.113583 2.170753 3.070828 2.969667 3.872363 24 H 1.114223 2.178185 2.551865 3.549741 4.616396 6 7 8 9 10 6 O 0.000000 7 N 2.303525 0.000000 8 C 2.934800 1.416975 0.000000 9 C 2.918061 2.454591 1.344017 0.000000 10 C 4.206429 3.669358 2.334875 1.343599 0.000000 11 C 5.203811 4.118359 2.704809 2.328362 1.340967 12 C 5.213936 3.594894 2.337454 2.678393 2.316423 13 C 4.241084 2.341192 1.345160 2.312665 2.673221 14 H 4.738496 2.540954 2.127295 3.321075 3.776666 15 H 6.249885 4.465339 3.338784 3.783127 3.319311 16 H 6.230589 5.222717 3.809487 3.331590 2.123192 17 H 4.663819 4.575346 3.335807 2.124469 1.104142 18 H 2.290487 2.762128 2.143109 1.099889 2.088832 19 H 3.210450 1.019417 2.020589 3.271879 4.348211 20 H 2.522095 3.292572 4.563235 5.108600 6.435665 21 H 3.231248 2.587829 3.990412 4.947371 6.219821 22 H 4.677995 5.238987 6.597623 7.202851 8.541525 23 H 3.864978 5.086421 6.256247 6.533645 7.838296 24 H 4.963760 5.520835 6.743901 7.220182 8.500721 11 12 13 14 15 11 C 0.000000 12 C 1.341113 0.000000 13 C 2.324426 1.341801 0.000000 14 H 3.317686 2.108350 1.103604 0.000000 15 H 2.118444 1.104738 2.124226 2.429263 0.000000 16 H 1.104683 2.125174 3.329448 4.227787 2.447006 17 H 2.116404 3.317874 3.777355 4.880779 4.227756 18 H 3.305193 3.777135 3.329823 4.257058 4.881772 19 H 4.534983 3.731150 2.392941 2.131749 4.406255 20 H 7.187145 6.814184 5.577341 5.591530 7.680494 21 H 6.671528 5.998838 4.667337 4.377892 6.700580 22 H 9.269866 8.811716 7.521993 7.369166 9.613894 23 H 8.766980 8.565405 7.390079 7.501964 9.496127 24 H 9.271459 8.907703 7.696163 7.636945 9.732318 16 17 18 19 20 16 H 0.000000 17 H 2.441400 0.000000 18 H 4.207910 2.399551 0.000000 19 H 5.613510 5.340528 3.727797 0.000000 20 H 8.273621 7.061181 4.737446 3.586765 0.000000 21 H 7.771546 7.060079 4.947595 2.355977 1.797430 22 H 10.365713 9.159225 6.794623 5.245382 2.643484 23 H 9.821171 8.271905 5.896952 5.413711 2.701984 24 H 10.328765 9.044167 6.760373 5.574954 3.724791 21 22 23 24 21 H 0.000000 22 H 3.176941 0.000000 23 H 3.816221 1.813154 0.000000 24 H 4.074525 1.800686 1.805251 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.619943 0.172692 0.296029 2 6 0 3.190607 -0.334258 0.327035 3 8 0 2.734920 -0.891682 1.299729 4 6 0 2.328848 -0.172258 -0.915230 5 6 0 0.957599 0.409591 -0.584018 6 8 0 0.856288 1.609227 -0.489986 7 7 0 -0.072424 -0.498719 -0.473203 8 6 0 -1.425956 -0.208099 -0.171028 9 6 0 -1.892237 0.976864 0.258886 10 6 0 -3.198258 1.141733 0.527929 11 6 0 -4.054375 0.120872 0.375947 12 6 0 -3.596227 -1.067065 -0.045348 13 6 0 -2.291769 -1.227351 -0.315770 14 1 0 -1.937470 -2.214310 -0.659754 15 1 0 -4.297252 -1.911958 -0.168498 16 1 0 -5.127077 0.257343 0.601802 17 1 0 -3.572195 2.118717 0.881204 18 1 0 -1.234238 1.844101 0.416030 19 1 0 0.070321 -1.502151 -0.582566 20 1 0 2.839547 0.530534 -1.614295 21 1 0 2.238585 -1.154029 -1.435838 22 1 0 5.158052 -0.225870 -0.594296 23 1 0 4.634111 1.285578 0.259250 24 1 0 5.175876 -0.153610 1.204852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4062452 0.3586003 0.3397918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 739.7565161080 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.26D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.066363498 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12648 -19.10468 -14.36493 -10.29304 -10.28001 Alpha occ. eigenvalues -- -10.21515 -10.20340 -10.19264 -10.17242 -10.17004 Alpha occ. eigenvalues -- -10.16639 -10.16259 -10.16189 -1.06676 -1.05855 Alpha occ. eigenvalues -- -0.95817 -0.88216 -0.79578 -0.76829 -0.76383 Alpha occ. eigenvalues -- -0.73236 -0.65236 -0.62759 -0.58736 -0.56212 Alpha occ. eigenvalues -- -0.54336 -0.51149 -0.49390 -0.48821 -0.47127 Alpha occ. eigenvalues -- -0.46445 -0.45039 -0.44226 -0.43581 -0.42736 Alpha occ. eigenvalues -- -0.42261 -0.40951 -0.39681 -0.38583 -0.37047 Alpha occ. eigenvalues -- -0.36617 -0.35157 -0.32448 -0.27496 -0.26908 Alpha occ. eigenvalues -- -0.26605 -0.23951 Alpha virt. eigenvalues -- -0.04428 -0.02344 -0.01109 -0.01046 0.00052 Alpha virt. eigenvalues -- 0.01191 0.02117 0.02749 0.03547 0.03669 Alpha virt. eigenvalues -- 0.04409 0.04621 0.04954 0.05506 0.06337 Alpha virt. eigenvalues -- 0.06487 0.07283 0.07766 0.08185 0.08743 Alpha virt. eigenvalues -- 0.09210 0.09948 0.10490 0.11435 0.11826 Alpha virt. eigenvalues -- 0.12788 0.13484 0.13682 0.13999 0.14650 Alpha virt. eigenvalues -- 0.14858 0.15197 0.15270 0.16360 0.16692 Alpha virt. eigenvalues -- 0.16881 0.17988 0.18304 0.19048 0.19520 Alpha virt. eigenvalues -- 0.19693 0.19968 0.20010 0.20359 0.21175 Alpha virt. eigenvalues -- 0.21646 0.22008 0.22320 0.22933 0.22966 Alpha virt. eigenvalues -- 0.23709 0.24012 0.24743 0.25865 0.26137 Alpha virt. eigenvalues -- 0.26450 0.27189 0.27490 0.28434 0.29067 Alpha virt. eigenvalues -- 0.29389 0.30133 0.30658 0.31025 0.31361 Alpha virt. eigenvalues -- 0.32115 0.32531 0.33519 0.33998 0.34987 Alpha virt. eigenvalues -- 0.36400 0.36566 0.37253 0.37739 0.39654 Alpha virt. eigenvalues -- 0.40722 0.42091 0.43589 0.44380 0.44823 Alpha virt. eigenvalues -- 0.45640 0.47220 0.48759 0.49114 0.49883 Alpha virt. eigenvalues -- 0.50690 0.51681 0.52302 0.52903 0.53083 Alpha virt. eigenvalues -- 0.53909 0.54416 0.55255 0.55844 0.57167 Alpha virt. eigenvalues -- 0.58019 0.58473 0.58985 0.60751 0.61525 Alpha virt. eigenvalues -- 0.62074 0.62364 0.63318 0.63611 0.64313 Alpha virt. eigenvalues -- 0.64737 0.65476 0.66349 0.66792 0.67415 Alpha virt. eigenvalues -- 0.68109 0.69223 0.69992 0.71061 0.71613 Alpha virt. eigenvalues -- 0.72884 0.73063 0.73361 0.76251 0.76917 Alpha virt. eigenvalues -- 0.78262 0.78574 0.78819 0.79269 0.79786 Alpha virt. eigenvalues -- 0.81011 0.81274 0.82355 0.83821 0.84763 Alpha virt. eigenvalues -- 0.85698 0.85776 0.87197 0.87395 0.88511 Alpha virt. eigenvalues -- 0.88945 0.90847 0.91675 0.92504 0.95453 Alpha virt. eigenvalues -- 0.97785 0.98774 1.00746 1.01499 1.03483 Alpha virt. eigenvalues -- 1.05358 1.06172 1.08591 1.09473 1.10286 Alpha virt. eigenvalues -- 1.11073 1.13016 1.13749 1.14746 1.16130 Alpha virt. eigenvalues -- 1.16730 1.18123 1.18996 1.20168 1.21046 Alpha virt. eigenvalues -- 1.22540 1.24640 1.25135 1.26421 1.26963 Alpha virt. eigenvalues -- 1.28101 1.28738 1.31108 1.31892 1.32638 Alpha virt. eigenvalues -- 1.34577 1.35135 1.36319 1.36777 1.39883 Alpha virt. eigenvalues -- 1.39982 1.41539 1.42090 1.43387 1.44633 Alpha virt. eigenvalues -- 1.46645 1.47280 1.49254 1.52046 1.54064 Alpha virt. eigenvalues -- 1.54839 1.56324 1.58874 1.60098 1.62303 Alpha virt. eigenvalues -- 1.62938 1.64710 1.66244 1.67344 1.69413 Alpha virt. eigenvalues -- 1.70145 1.73539 1.75672 1.76215 1.78410 Alpha virt. eigenvalues -- 1.78662 1.79179 1.80490 1.83190 1.85076 Alpha virt. eigenvalues -- 1.87897 1.91485 1.92844 1.93469 1.95980 Alpha virt. eigenvalues -- 1.97159 2.00582 2.02580 2.05467 2.11657 Alpha virt. eigenvalues -- 2.12789 2.14402 2.16273 2.18674 2.19827 Alpha virt. eigenvalues -- 2.22690 2.24184 2.24804 2.27812 2.29640 Alpha virt. eigenvalues -- 2.32121 2.36678 2.37208 2.38433 2.38995 Alpha virt. eigenvalues -- 2.39473 2.46398 2.53529 2.57078 2.59104 Alpha virt. eigenvalues -- 2.60343 2.63944 2.65181 2.66740 2.68802 Alpha virt. eigenvalues -- 2.69652 2.72142 2.73100 2.74344 2.75148 Alpha virt. eigenvalues -- 2.78523 2.79314 2.80499 2.81664 2.84314 Alpha virt. eigenvalues -- 2.85327 2.86074 2.87118 2.89554 2.90955 Alpha virt. eigenvalues -- 2.92750 2.92770 2.96035 3.00621 3.02957 Alpha virt. eigenvalues -- 3.06198 3.09313 3.10624 3.13491 3.15974 Alpha virt. eigenvalues -- 3.18151 3.18952 3.20209 3.22798 3.23958 Alpha virt. eigenvalues -- 3.25311 3.25916 3.26519 3.28182 3.28837 Alpha virt. eigenvalues -- 3.30956 3.32163 3.34080 3.34991 3.36856 Alpha virt. eigenvalues -- 3.39002 3.39880 3.41602 3.42300 3.43232 Alpha virt. eigenvalues -- 3.46067 3.47403 3.49563 3.50976 3.52597 Alpha virt. eigenvalues -- 3.53357 3.57378 3.58306 3.60277 3.60383 Alpha virt. eigenvalues -- 3.61525 3.61791 3.62937 3.63156 3.64367 Alpha virt. eigenvalues -- 3.65924 3.66765 3.69416 3.71478 3.76254 Alpha virt. eigenvalues -- 3.77301 3.77497 3.78222 3.80165 3.85019 Alpha virt. eigenvalues -- 3.85970 3.86883 3.89778 3.93779 3.94590 Alpha virt. eigenvalues -- 3.97028 3.97288 3.99218 4.01107 4.05842 Alpha virt. eigenvalues -- 4.11717 4.13987 4.16850 4.17684 4.20481 Alpha virt. eigenvalues -- 4.24775 4.34907 4.46027 4.48938 4.59982 Alpha virt. eigenvalues -- 4.69958 4.86765 4.92849 4.99051 5.05986 Alpha virt. eigenvalues -- 5.06947 5.07728 5.12460 5.15266 5.30067 Alpha virt. eigenvalues -- 5.34332 5.45204 5.50915 5.55391 5.73446 Alpha virt. eigenvalues -- 5.99430 6.15417 6.82380 6.84245 6.84626 Alpha virt. eigenvalues -- 6.91416 7.04985 7.08311 7.21928 7.24063 Alpha virt. eigenvalues -- 7.25037 7.32040 23.61605 23.88386 23.96305 Alpha virt. eigenvalues -- 23.99726 24.10288 24.13900 24.16429 24.19914 Alpha virt. eigenvalues -- 24.22142 24.31106 35.69921 50.00779 50.07796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.640859 0.092917 -0.110656 -0.143669 -0.083100 -0.037539 2 C 0.092917 5.094180 0.477369 0.004226 -0.076451 -0.007624 3 O -0.110656 0.477369 8.110806 -0.033710 -0.035971 -0.009388 4 C -0.143669 0.004226 -0.033710 7.203409 -1.024389 0.026289 5 C -0.083100 -0.076451 -0.035971 -1.024389 6.186540 0.387578 6 O -0.037539 -0.007624 -0.009388 0.026289 0.387578 8.187539 7 N 0.024538 0.033700 0.017509 -0.068034 0.311327 0.013511 8 C -0.036828 -0.062760 0.004388 -0.220917 0.126112 -0.387349 9 C -0.000145 -0.006822 -0.017068 0.161463 -0.056513 0.266961 10 C -0.003125 0.013747 -0.005744 -0.017642 -0.101410 0.065607 11 C 0.000806 -0.000128 0.000457 0.011113 0.008448 0.003716 12 C -0.000592 0.004664 -0.000506 -0.001862 -0.024473 0.007549 13 C 0.013976 0.005384 0.010337 -0.150462 0.013556 -0.084910 14 H 0.000013 -0.000194 0.000050 -0.001305 0.005972 0.000055 15 H 0.000000 0.000010 0.000000 0.000042 0.000216 -0.000009 16 H 0.000000 0.000004 0.000000 0.000000 -0.000104 0.000015 17 H 0.000002 0.000030 0.000000 0.000030 0.000382 -0.000036 18 H 0.000019 -0.000075 -0.000011 0.002941 0.019476 -0.008847 19 H 0.003629 0.010053 -0.000663 0.013445 -0.061416 0.006617 20 H 0.020339 -0.039471 0.002145 0.515899 -0.128820 -0.005898 21 H -0.025493 -0.018896 -0.006703 0.381075 -0.028959 0.005284 22 H 0.380273 -0.029489 0.002753 -0.018070 0.022226 0.000114 23 H 0.371215 -0.016010 0.001694 0.021489 -0.014884 0.001135 24 H 0.439343 -0.064591 0.002796 0.007038 -0.003149 0.000061 7 8 9 10 11 12 1 C 0.024538 -0.036828 -0.000145 -0.003125 0.000806 -0.000592 2 C 0.033700 -0.062760 -0.006822 0.013747 -0.000128 0.004664 3 O 0.017509 0.004388 -0.017068 -0.005744 0.000457 -0.000506 4 C -0.068034 -0.220917 0.161463 -0.017642 0.011113 -0.001862 5 C 0.311327 0.126112 -0.056513 -0.101410 0.008448 -0.024473 6 O 0.013511 -0.387349 0.266961 0.065607 0.003716 0.007549 7 N 6.695109 -0.099665 -0.016611 -0.011747 -0.002125 0.063412 8 C -0.099665 7.860486 -0.329884 0.071421 -0.652925 -0.095486 9 C -0.016611 -0.329884 8.515220 -1.090468 0.247116 -0.745321 10 C -0.011747 0.071421 -1.090468 7.607963 0.098008 0.599115 11 C -0.002125 -0.652925 0.247116 0.098008 5.313061 0.299464 12 C 0.063412 -0.095486 -0.745321 0.599115 0.299464 5.498864 13 C 0.008208 -0.555124 -1.501066 -1.276282 0.387564 0.209908 14 H -0.007392 -0.047271 0.003377 0.011121 0.003034 -0.011292 15 H -0.000771 0.034094 0.006450 0.016774 -0.065607 0.414151 16 H 0.000583 -0.013046 0.034611 -0.078585 0.445575 -0.093349 17 H -0.000459 0.048945 -0.129864 0.488859 -0.098056 0.042345 18 H -0.008210 -0.132205 0.531732 -0.110680 0.048585 -0.023307 19 H 0.369107 -0.103217 -0.001461 -0.005230 0.004675 0.013756 20 H -0.000897 -0.006359 -0.002353 -0.000118 0.000026 -0.000097 21 H 0.004417 0.022442 -0.001521 0.000421 -0.000085 -0.000883 22 H -0.000008 -0.000012 0.000206 0.000033 -0.000002 0.000010 23 H -0.000515 0.000311 -0.000203 -0.000040 -0.000001 -0.000010 24 H -0.000076 0.000003 0.000001 0.000005 -0.000001 -0.000001 13 14 15 16 17 18 1 C 0.013976 0.000013 0.000000 0.000000 0.000002 0.000019 2 C 0.005384 -0.000194 0.000010 0.000004 0.000030 -0.000075 3 O 0.010337 0.000050 0.000000 0.000000 0.000000 -0.000011 4 C -0.150462 -0.001305 0.000042 0.000000 0.000030 0.002941 5 C 0.013556 0.005972 0.000216 -0.000104 0.000382 0.019476 6 O -0.084910 0.000055 -0.000009 0.000015 -0.000036 -0.008847 7 N 0.008208 -0.007392 -0.000771 0.000583 -0.000459 -0.008210 8 C -0.555124 -0.047271 0.034094 -0.013046 0.048945 -0.132205 9 C -1.501066 0.003377 0.006450 0.034611 -0.129864 0.531732 10 C -1.276282 0.011121 0.016774 -0.078585 0.488859 -0.110680 11 C 0.387564 0.003034 -0.065607 0.445575 -0.098056 0.048585 12 C 0.209908 -0.011292 0.414151 -0.093349 0.042345 -0.023307 13 C 8.921548 0.364059 -0.069451 0.039986 -0.016363 0.021910 14 H 0.364059 0.615018 -0.009504 -0.000487 0.000114 -0.000413 15 H -0.069451 -0.009504 0.603814 -0.008234 -0.000493 0.000111 16 H 0.039986 -0.000487 -0.008234 0.605412 -0.007919 -0.000445 17 H -0.016363 0.000114 -0.000493 -0.007919 0.598078 -0.008265 18 H 0.021910 -0.000413 0.000111 -0.000445 -0.008265 0.536206 19 H 0.052822 0.015137 -0.000107 -0.000012 0.000037 -0.000233 20 H 0.000800 0.000003 0.000000 0.000000 0.000000 0.000038 21 H -0.004920 0.000045 0.000000 0.000000 0.000000 0.000009 22 H 0.000058 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000227 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.003629 0.020339 -0.025493 0.380273 0.371215 0.439343 2 C 0.010053 -0.039471 -0.018896 -0.029489 -0.016010 -0.064591 3 O -0.000663 0.002145 -0.006703 0.002753 0.001694 0.002796 4 C 0.013445 0.515899 0.381075 -0.018070 0.021489 0.007038 5 C -0.061416 -0.128820 -0.028959 0.022226 -0.014884 -0.003149 6 O 0.006617 -0.005898 0.005284 0.000114 0.001135 0.000061 7 N 0.369107 -0.000897 0.004417 -0.000008 -0.000515 -0.000076 8 C -0.103217 -0.006359 0.022442 -0.000012 0.000311 0.000003 9 C -0.001461 -0.002353 -0.001521 0.000206 -0.000203 0.000001 10 C -0.005230 -0.000118 0.000421 0.000033 -0.000040 0.000005 11 C 0.004675 0.000026 -0.000085 -0.000002 -0.000001 -0.000001 12 C 0.013756 -0.000097 -0.000883 0.000010 -0.000010 -0.000001 13 C 0.052822 0.000800 -0.004920 0.000058 -0.000227 -0.000041 14 H 0.015137 0.000003 0.000045 0.000000 0.000000 0.000000 15 H -0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000037 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000233 0.000038 0.000009 0.000000 0.000000 0.000000 19 H 0.452588 0.000130 0.001683 -0.000016 0.000001 -0.000002 20 H 0.000130 0.528699 -0.036311 -0.000575 -0.000662 0.000194 21 H 0.001683 -0.036311 0.564768 0.000470 0.000279 -0.000283 22 H -0.000016 -0.000575 0.000470 0.554774 -0.024863 -0.026332 23 H 0.000001 -0.000662 0.000279 -0.024863 0.526807 -0.022667 24 H -0.000002 0.000194 -0.000283 -0.026332 -0.022667 0.515681 Mulliken charges: 1 1 C -0.546783 2 C 0.586229 3 O -0.409883 4 C -0.668399 5 C 0.557807 6 O -0.430430 7 N -0.324911 8 C 0.574847 9 C 0.132164 10 C -0.272003 11 C -0.052717 12 C -0.156061 13 C -0.391269 14 H 0.059860 15 H 0.078513 16 H 0.075995 17 H 0.082635 18 H 0.131664 19 H 0.228675 20 H 0.153287 21 H 0.143160 22 H 0.138449 23 H 0.157151 24 H 0.152021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099163 2 C 0.586229 3 O -0.409883 4 C -0.371951 5 C 0.557807 6 O -0.430430 7 N -0.096236 8 C 0.574847 9 C 0.263828 10 C -0.189368 11 C 0.023278 12 C -0.077548 13 C -0.331410 Electronic spatial extent (au): = 3258.0469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9159 Y= -2.0608 Z= -2.2356 Tot= 3.1754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0765 YY= -76.4076 ZZ= -81.3007 XY= 1.1182 XZ= -7.1370 YZ= 6.7028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8518 YY= -3.4793 ZZ= -8.3725 XY= 1.1182 XZ= -7.1370 YZ= 6.7028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.4384 YYY= -11.1899 ZZZ= -5.4059 XYY= -8.3957 XXY= 8.0068 XXZ= -6.2761 XZZ= 8.5593 YZZ= 3.7109 YYZ= -0.6280 XYZ= 3.3820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3332.3147 YYYY= -452.7893 ZZZZ= -269.4509 XXXY= 28.0723 XXXZ= -46.3535 YYYX= -7.4558 YYYZ= 18.6148 ZZZX= -2.8587 ZZZY= -1.4931 XXYY= -678.3601 XXZZ= -705.2258 YYZZ= -124.7204 XXYZ= 37.1236 YYXZ= -5.1701 ZZXY= 2.9198 N-N= 7.397565161080D+02 E-N=-2.863043469726D+03 KE= 5.912352466802D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004096016 -0.001894944 -0.011782917 2 6 0.010689851 -0.005373242 0.000650823 3 8 0.001972413 0.000800430 -0.000845991 4 6 -0.017803678 -0.010514805 -0.008219592 5 6 -0.001300977 -0.022356808 -0.000477993 6 8 -0.000457207 0.016076088 0.004414203 7 7 0.000429560 0.006121302 -0.001196278 8 6 -0.000293643 -0.026423421 -0.042349916 9 6 -0.003822869 0.048123033 -0.058232026 10 6 -0.002562028 0.056529916 0.004717209 11 6 0.000494167 0.033952269 0.059801105 12 6 0.004277588 -0.034648327 0.053024408 13 6 0.003472370 -0.061857926 0.009049245 14 1 -0.000803130 0.009933249 -0.001212928 15 1 -0.000690089 0.005276257 -0.011368904 16 1 -0.000306540 -0.006361367 -0.010538191 17 1 0.000547967 -0.012363431 -0.002365756 18 1 -0.000118881 -0.012822563 0.007105189 19 1 -0.002557165 0.007449646 -0.014261083 20 1 0.008058076 -0.001939955 0.013164919 21 1 0.004906425 0.009754172 -0.006470054 22 1 0.003596065 0.011435175 0.004328609 23 1 0.001288740 -0.011530283 0.004532009 24 1 -0.013113033 0.002635538 0.008533909 ------------------------------------------------------------------- Cartesian Forces: Max 0.061857926 RMS 0.019635956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.058083536 RMS 0.013503573 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00422 0.00494 0.00521 0.00542 0.01118 Eigenvalues --- 0.01467 0.01754 0.01986 0.02397 0.02824 Eigenvalues --- 0.02832 0.02837 0.02845 0.02852 0.02863 Eigenvalues --- 0.02864 0.02869 0.04841 0.06388 0.07186 Eigenvalues --- 0.07200 0.09781 0.13181 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21989 0.22000 0.22000 Eigenvalues --- 0.22001 0.23479 0.24975 0.24986 0.24996 Eigenvalues --- 0.25000 0.25000 0.29799 0.30313 0.30668 Eigenvalues --- 0.32067 0.32084 0.32157 0.32176 0.32224 Eigenvalues --- 0.33164 0.33170 0.33228 0.33287 0.33694 Eigenvalues --- 0.42919 0.44431 0.49512 0.49940 0.50332 Eigenvalues --- 0.56236 0.56595 0.56627 0.56927 0.99876 Eigenvalues --- 1.01108 RFO step: Lambda=-3.92795799D-02 EMin= 4.22449907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05097075 RMS(Int)= 0.00084486 Iteration 2 RMS(Cart)= 0.00149620 RMS(Int)= 0.00015193 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00015193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 -0.00561 0.00000 -0.01621 -0.01621 2.85030 R2 2.10524 -0.01212 0.00000 -0.03358 -0.03358 2.07166 R3 2.10437 -0.01201 0.00000 -0.03321 -0.03321 2.07115 R4 2.10558 -0.01550 0.00000 -0.04296 -0.04296 2.06262 R5 2.28688 0.00123 0.00000 0.00119 0.00119 2.28807 R6 2.87344 0.00474 0.00000 0.01384 0.01384 2.88728 R7 2.88366 0.00193 0.00000 0.00572 0.00572 2.88938 R8 2.10721 -0.01488 0.00000 -0.04135 -0.04135 2.06586 R9 2.10690 -0.01205 0.00000 -0.03347 -0.03347 2.07342 R10 2.28198 0.01395 0.00000 0.01328 0.01328 2.29526 R11 2.60361 -0.01180 0.00000 -0.02207 -0.02207 2.58154 R12 2.67770 0.00601 0.00000 0.01283 0.01283 2.69053 R13 1.92642 -0.01048 0.00000 -0.02168 -0.02168 1.90474 R14 2.53982 0.05330 0.00000 0.08862 0.08864 2.62846 R15 2.54198 0.05808 0.00000 0.09693 0.09693 2.63892 R16 2.53903 0.05257 0.00000 0.08716 0.08718 2.62621 R17 2.07849 -0.01309 0.00000 -0.03478 -0.03478 2.04371 R18 2.53406 0.05442 0.00000 0.08922 0.08922 2.62328 R19 2.08653 -0.01244 0.00000 -0.03348 -0.03348 2.05304 R20 2.53434 0.05385 0.00000 0.08830 0.08828 2.62262 R21 2.08755 -0.01230 0.00000 -0.03316 -0.03316 2.05439 R22 2.53564 0.04964 0.00000 0.08170 0.08169 2.61732 R23 2.08765 -0.01247 0.00000 -0.03362 -0.03362 2.05403 R24 2.08551 -0.00995 0.00000 -0.02673 -0.02673 2.05878 A1 1.93041 0.00049 0.00000 0.00170 0.00168 1.93209 A2 1.92480 -0.00061 0.00000 -0.00602 -0.00607 1.91873 A3 1.93435 -0.00364 0.00000 -0.01452 -0.01452 1.91983 A4 1.90180 -0.00224 0.00000 -0.01841 -0.01847 1.88334 A5 1.88188 0.00345 0.00000 0.02304 0.02306 1.90494 A6 1.88942 0.00267 0.00000 0.01492 0.01490 1.90432 A7 2.12373 0.00195 0.00000 0.00690 0.00685 2.13058 A8 2.07341 -0.00793 0.00000 -0.02725 -0.02729 2.04612 A9 2.08556 0.00599 0.00000 0.02087 0.02082 2.10638 A10 1.95258 -0.00069 0.00000 -0.00313 -0.00319 1.94939 A11 1.89628 0.00545 0.00000 0.03629 0.03641 1.93269 A12 1.91086 -0.00462 0.00000 -0.03113 -0.03102 1.87985 A13 1.88316 -0.00355 0.00000 -0.01751 -0.01755 1.86561 A14 1.94374 0.00356 0.00000 0.01572 0.01559 1.95934 A15 1.87479 0.00002 0.00000 0.00114 0.00141 1.87619 A16 2.06132 0.01276 0.00000 0.04461 0.04434 2.10565 A17 2.02404 -0.00571 0.00000 -0.01923 -0.01950 2.00454 A18 2.19684 -0.00697 0.00000 -0.02357 -0.02385 2.17299 A19 2.20939 0.00747 0.00000 0.02878 0.02876 2.23815 A20 2.13603 -0.01572 0.00000 -0.07462 -0.07463 2.06140 A21 1.93748 0.00823 0.00000 0.04561 0.04559 1.98306 A22 2.19006 -0.00748 0.00000 -0.02615 -0.02616 2.16390 A23 2.02248 0.00602 0.00000 0.02052 0.02050 2.04298 A24 2.07050 0.00146 0.00000 0.00567 0.00569 2.07619 A25 2.10536 -0.00398 0.00000 -0.01480 -0.01477 2.09059 A26 2.13332 -0.00482 0.00000 -0.02675 -0.02677 2.10655 A27 2.04446 0.00880 0.00000 0.04160 0.04158 2.08604 A28 2.09956 0.00371 0.00000 0.01425 0.01426 2.11382 A29 2.09652 -0.00393 0.00000 -0.01755 -0.01756 2.07896 A30 2.08709 0.00022 0.00000 0.00331 0.00331 2.09040 A31 2.08500 -0.00125 0.00000 -0.00530 -0.00532 2.07968 A32 2.09755 0.00118 0.00000 0.00544 0.00545 2.10300 A33 2.10062 0.00007 0.00000 -0.00013 -0.00012 2.10050 A34 2.09582 -0.00014 0.00000 -0.00085 -0.00088 2.09494 A35 2.08941 0.00157 0.00000 0.00794 0.00796 2.09737 A36 2.09795 -0.00143 0.00000 -0.00710 -0.00708 2.09087 A37 2.11010 0.00020 0.00000 0.00104 0.00103 2.11113 A38 2.09964 -0.00148 0.00000 -0.00744 -0.00744 2.09220 A39 2.07345 0.00128 0.00000 0.00640 0.00641 2.07986 D1 2.20912 0.00202 0.00000 0.02195 0.02188 2.23100 D2 -0.89892 0.00117 0.00000 0.00355 0.00354 -0.89538 D3 -1.96912 -0.00086 0.00000 -0.00393 -0.00395 -1.97307 D4 1.20602 -0.00170 0.00000 -0.02233 -0.02228 1.18373 D5 0.12289 -0.00026 0.00000 0.00143 0.00142 0.12431 D6 -2.98516 -0.00111 0.00000 -0.01697 -0.01692 -3.00207 D7 -2.30402 0.00128 0.00000 0.01232 0.01240 -2.29162 D8 -0.22687 -0.00001 0.00000 0.01219 0.01235 -0.21452 D9 1.81576 0.00052 0.00000 0.01681 0.01666 1.83242 D10 0.87037 0.00052 0.00000 -0.00542 -0.00541 0.86496 D11 2.94752 -0.00077 0.00000 -0.00555 -0.00546 2.94206 D12 -1.29304 -0.00023 0.00000 -0.00094 -0.00115 -1.29419 D13 1.46586 0.00208 0.00000 0.00907 0.00873 1.47458 D14 -1.72071 0.00393 0.00000 0.04953 0.04992 -1.67079 D15 -0.61903 -0.00194 0.00000 -0.02250 -0.02286 -0.64189 D16 2.47759 -0.00009 0.00000 0.01796 0.01833 2.49592 D17 -2.67247 -0.00182 0.00000 -0.02215 -0.02254 -2.69502 D18 0.42415 0.00003 0.00000 0.01831 0.01865 0.44280 D19 3.13787 -0.00100 0.00000 -0.01929 -0.01861 3.11926 D20 0.02473 -0.00051 0.00000 -0.00840 -0.00804 0.01670 D21 -0.05267 0.00160 0.00000 0.02677 0.02640 -0.02628 D22 3.11737 0.00209 0.00000 0.03765 0.03697 -3.12884 D23 -0.18950 0.00078 0.00000 0.01270 0.01285 -0.17666 D24 2.97080 0.00062 0.00000 0.01034 0.01052 2.98132 D25 2.92635 0.00001 0.00000 0.00119 0.00101 2.92736 D26 -0.19653 -0.00016 0.00000 -0.00117 -0.00132 -0.19785 D27 -3.13162 -0.00007 0.00000 -0.00048 -0.00044 -3.13206 D28 -0.00117 0.00034 0.00000 0.00512 0.00506 0.00389 D29 -0.00921 0.00014 0.00000 0.00206 0.00207 -0.00714 D30 3.12124 0.00055 0.00000 0.00766 0.00756 3.12881 D31 3.13101 -0.00009 0.00000 -0.00055 -0.00055 3.13046 D32 -0.00938 -0.00009 0.00000 -0.00064 -0.00063 -0.01000 D33 0.00678 -0.00013 0.00000 -0.00236 -0.00239 0.00439 D34 -3.13361 -0.00014 0.00000 -0.00245 -0.00246 -3.13607 D35 0.00520 -0.00008 0.00000 -0.00096 -0.00095 0.00425 D36 3.14101 0.00005 0.00000 0.00078 0.00080 -3.14137 D37 -3.12580 -0.00039 0.00000 -0.00588 -0.00596 -3.13176 D38 0.01001 -0.00026 0.00000 -0.00413 -0.00421 0.00580 D39 0.00143 0.00002 0.00000 0.00015 0.00013 0.00157 D40 3.13706 0.00011 0.00000 0.00154 0.00155 3.13861 D41 -3.13441 -0.00009 0.00000 -0.00152 -0.00156 -3.13597 D42 0.00121 -0.00001 0.00000 -0.00012 -0.00014 0.00107 D43 -0.00386 -0.00003 0.00000 -0.00051 -0.00051 -0.00437 D44 3.13774 0.00002 0.00000 0.00043 0.00045 3.13819 D45 -3.13947 -0.00013 0.00000 -0.00193 -0.00194 -3.14141 D46 0.00213 -0.00007 0.00000 -0.00099 -0.00099 0.00114 D47 -0.00029 0.00010 0.00000 0.00168 0.00169 0.00140 D48 3.14011 0.00011 0.00000 0.00176 0.00175 -3.14132 D49 3.14129 0.00005 0.00000 0.00073 0.00074 -3.14115 D50 -0.00149 0.00005 0.00000 0.00081 0.00080 -0.00068 Item Value Threshold Converged? Maximum Force 0.058084 0.000450 NO RMS Force 0.013504 0.000300 NO Maximum Displacement 0.256872 0.001800 NO RMS Displacement 0.051362 0.001200 NO Predicted change in Energy=-2.144266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025552 -0.025026 0.025665 2 6 0 0.011243 -0.022567 1.533908 3 8 0 1.031087 -0.020454 2.186547 4 6 0 -1.353658 -0.043497 2.220221 5 6 0 -1.454708 1.024283 3.309926 6 8 0 -1.763834 2.165465 3.031719 7 7 0 -1.179009 0.583318 4.573154 8 6 0 -1.163007 1.332132 5.783994 9 6 0 -1.239603 2.719772 5.841002 10 6 0 -1.205031 3.362999 7.072431 11 6 0 -1.089825 2.643982 8.254285 12 6 0 -1.006331 1.259800 8.198227 13 6 0 -1.043550 0.612115 6.974537 14 1 0 -0.977193 -0.474969 6.946942 15 1 0 -0.912514 0.680686 9.113258 16 1 0 -1.060958 3.157692 9.211956 17 1 0 -1.265822 4.447250 7.104373 18 1 0 -1.320735 3.305871 4.935733 19 1 0 -0.921005 -0.383667 4.692863 20 1 0 -2.151590 0.159942 1.501180 21 1 0 -1.513979 -1.055191 2.613463 22 1 0 -0.598832 -0.836313 -0.366472 23 1 0 -0.375238 0.922029 -0.353394 24 1 0 1.046938 -0.151752 -0.337738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508312 0.000000 3 O 2.383386 1.210795 0.000000 4 C 2.592034 1.527881 2.385095 0.000000 5 C 3.752145 2.529654 2.921068 1.528994 0.000000 6 O 4.127532 3.190897 3.647485 2.388784 1.214600 7 N 4.743491 3.319761 3.308317 2.441248 1.366091 8 C 6.034310 4.612733 4.425513 3.824811 2.510154 9 C 6.553829 5.257005 5.100973 4.556174 3.054063 10 C 7.915173 6.604288 6.349791 5.930451 4.437158 11 C 8.722262 7.313433 6.958084 6.610754 5.215673 12 C 8.337046 6.862440 6.475371 6.128277 4.914469 13 C 7.059444 5.578159 5.256340 4.809315 3.710567 14 H 7.007997 5.521106 5.186631 4.761280 3.962785 15 H 9.163097 7.667754 7.228314 6.944999 5.838724 16 H 9.782542 8.379504 7.989596 7.695300 6.288118 17 H 8.472131 7.255360 7.030021 6.635470 5.113728 18 H 6.084088 4.942174 4.914625 4.312001 2.804789 19 H 4.775701 3.313378 3.197531 2.533152 2.044426 20 H 2.636533 2.170766 3.260629 1.093207 2.122331 21 H 3.182467 2.134960 2.780342 1.097209 2.193807 22 H 1.096273 2.155416 3.136904 2.808790 4.208354 23 H 1.096008 2.145585 3.052429 2.917711 3.820422 24 H 1.091490 2.142991 2.527746 3.509663 4.576761 6 7 8 9 10 6 O 0.000000 7 N 2.285001 0.000000 8 C 2.937763 1.423767 0.000000 9 C 2.911038 2.485065 1.390921 0.000000 10 C 4.251317 3.738140 2.405464 1.389731 0.000000 11 C 5.287576 4.219599 2.797971 2.419114 1.388178 12 C 5.299702 3.691694 2.420393 2.782526 2.393815 13 C 4.298548 2.405373 1.396455 2.401158 2.757358 14 H 4.787449 2.606832 2.156987 3.390920 3.846773 15 H 6.317787 4.548961 3.401636 3.869434 3.383097 16 H 6.298720 5.306583 3.885100 3.403971 2.154177 17 H 4.694792 4.620019 3.384957 2.140321 1.086423 18 H 2.263212 2.750245 2.154083 1.081484 2.140591 19 H 3.157188 1.007946 2.047706 3.324314 4.447530 20 H 2.552455 3.249951 4.549046 5.120400 6.495720 21 H 3.257299 2.576297 3.984314 4.974197 6.284763 22 H 4.681411 5.172220 6.545890 7.182553 8.563818 23 H 3.864365 5.003164 6.201314 6.507653 7.860646 24 H 4.962174 5.441693 6.675430 7.186845 8.505024 11 12 13 14 15 11 C 0.000000 12 C 1.387831 0.000000 13 C 2.401745 1.385027 0.000000 14 H 3.383738 2.139156 1.089457 0.000000 15 H 2.150303 1.086948 2.143829 2.456145 0.000000 16 H 1.087136 2.152353 3.389146 4.281767 2.483411 17 H 2.145937 3.379895 3.843764 4.933187 4.283392 18 H 3.391785 3.863823 3.389672 4.296247 4.950754 19 H 4.677487 3.872447 2.492516 2.256628 4.546737 20 H 7.273391 6.882713 5.602664 5.607017 7.729826 21 H 6.758895 6.066835 4.692566 4.404979 6.754433 22 H 9.309724 8.826880 7.495740 7.332104 9.605465 23 H 8.807263 8.581526 7.364866 7.457135 9.484957 24 H 9.284650 8.892193 7.643493 7.567571 9.687813 16 17 18 19 20 16 H 0.000000 17 H 2.479281 0.000000 18 H 4.286669 2.451278 0.000000 19 H 5.743084 5.410364 3.719068 0.000000 20 H 8.344581 7.110651 4.731103 3.463623 0.000000 21 H 7.841793 7.106808 4.944608 2.264170 1.766428 22 H 10.388066 9.174663 6.766994 5.089749 2.625206 23 H 9.847046 8.296904 5.878055 5.240936 2.678739 24 H 10.324354 9.049016 6.735765 5.406803 3.702614 21 22 23 24 21 H 0.000000 22 H 3.124966 0.000000 23 H 3.742776 1.772550 0.000000 24 H 4.010497 1.782697 1.782088 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.607358 0.128294 0.336666 2 6 0 3.184320 -0.371670 0.334551 3 8 0 2.707686 -0.958673 1.280211 4 6 0 2.358932 -0.126411 -0.927590 5 6 0 0.990418 0.471919 -0.600490 6 8 0 0.859220 1.669498 -0.446068 7 7 0 -0.026014 -0.436141 -0.508311 8 6 0 -1.394538 -0.198229 -0.195817 9 6 0 -1.885649 1.016647 0.270604 10 6 0 -3.238546 1.149120 0.559525 11 6 0 -4.114596 0.084832 0.395620 12 6 0 -3.624506 -1.129855 -0.063096 13 6 0 -2.277885 -1.267847 -0.356130 14 1 0 -1.908353 -2.227627 -0.715555 15 1 0 -4.295244 -1.975031 -0.194410 16 1 0 -5.170610 0.198855 0.627350 17 1 0 -3.610544 2.102958 0.923017 18 1 0 -1.224529 1.860019 0.416382 19 1 0 0.193891 -1.410463 -0.643569 20 1 0 2.865006 0.581253 -1.589559 21 1 0 2.278145 -1.080107 -1.464065 22 1 0 5.141430 -0.218969 -0.555516 23 1 0 4.618413 1.224231 0.330802 24 1 0 5.127403 -0.229532 1.227094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2971259 0.3563096 0.3361144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 732.9483348009 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.78D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.016721 0.001769 -0.000527 Ang= -1.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.087086918 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002543668 -0.001621243 -0.002711572 2 6 0.006043152 -0.000370156 0.000646207 3 8 -0.002601083 -0.000643427 -0.000545374 4 6 -0.005977570 0.000347921 -0.001367597 5 6 0.000676308 -0.005867053 0.000954258 6 8 -0.000605107 0.003476609 -0.001796781 7 7 -0.000005922 0.005732852 0.009665661 8 6 0.000604283 -0.005343156 -0.004871092 9 6 -0.000530265 0.008580151 -0.004636449 10 6 0.000004634 0.001802762 0.001766055 11 6 -0.000006922 0.003860573 0.004097862 12 6 0.000381428 -0.002179060 0.002754857 13 6 0.000445733 -0.007158420 0.000990492 14 1 -0.000290410 0.002433647 -0.000711746 15 1 -0.000152031 0.000728596 -0.002367648 16 1 -0.000167034 -0.001195507 -0.002356314 17 1 0.000121562 -0.001943400 -0.000683308 18 1 -0.000437509 -0.003171119 0.000687581 19 1 0.000215975 -0.000188758 -0.003686952 20 1 0.001643496 -0.000276467 0.001384591 21 1 0.001323079 0.001497527 -0.000242972 22 1 -0.000695979 0.002253188 0.000675674 23 1 -0.001191756 -0.001492235 0.001015808 24 1 -0.001341728 0.000736175 0.001338761 ------------------------------------------------------------------- Cartesian Forces: Max 0.009665661 RMS 0.002885339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006419175 RMS 0.001465914 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-2.14D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0893D-01 Trust test= 9.66D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00494 0.00520 0.00542 0.01088 Eigenvalues --- 0.01467 0.01739 0.01985 0.02399 0.02824 Eigenvalues --- 0.02832 0.02837 0.02845 0.02852 0.02863 Eigenvalues --- 0.02864 0.02869 0.04879 0.06369 0.07209 Eigenvalues --- 0.07303 0.09744 0.13178 0.15756 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.21921 0.21972 0.22000 Eigenvalues --- 0.22014 0.23409 0.24935 0.24997 0.24998 Eigenvalues --- 0.25000 0.25301 0.29803 0.30250 0.30676 Eigenvalues --- 0.31950 0.32079 0.32145 0.32170 0.32225 Eigenvalues --- 0.32952 0.33167 0.33216 0.33272 0.33658 Eigenvalues --- 0.42903 0.44476 0.49553 0.50288 0.50686 Eigenvalues --- 0.56133 0.56551 0.56776 0.58650 0.99930 Eigenvalues --- 1.00920 RFO step: Lambda=-1.45084959D-03 EMin= 4.22206214D-03 Quartic linear search produced a step of 0.09816. Iteration 1 RMS(Cart)= 0.10999784 RMS(Int)= 0.00385919 Iteration 2 RMS(Cart)= 0.00652434 RMS(Int)= 0.00009019 Iteration 3 RMS(Cart)= 0.00002372 RMS(Int)= 0.00008952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 -0.00032 -0.00159 0.00020 -0.00139 2.84891 R2 2.07166 -0.00151 -0.00330 -0.00235 -0.00565 2.06601 R3 2.07115 -0.00120 -0.00326 -0.00132 -0.00458 2.06657 R4 2.06262 -0.00179 -0.00422 -0.00252 -0.00673 2.05588 R5 2.28807 -0.00249 0.00012 -0.00283 -0.00271 2.28536 R6 2.88728 0.00225 0.00136 0.00696 0.00831 2.89559 R7 2.88938 -0.00046 0.00056 -0.00216 -0.00160 2.88778 R8 2.06586 -0.00216 -0.00406 -0.00393 -0.00799 2.05787 R9 2.07342 -0.00166 -0.00329 -0.00288 -0.00617 2.06726 R10 2.29526 0.00383 0.00130 0.00305 0.00436 2.29962 R11 2.58154 0.00002 -0.00217 0.00186 -0.00030 2.58123 R12 2.69053 -0.00642 0.00126 -0.01742 -0.01616 2.67437 R13 1.90474 -0.00020 -0.00213 0.00130 -0.00083 1.90391 R14 2.62846 0.00415 0.00870 0.00085 0.00955 2.63801 R15 2.63892 0.00195 0.00952 -0.00413 0.00539 2.64430 R16 2.62621 0.00181 0.00856 -0.00367 0.00489 2.63110 R17 2.04371 -0.00226 -0.00341 -0.00445 -0.00787 2.03584 R18 2.62328 0.00193 0.00876 -0.00375 0.00501 2.62828 R19 2.05304 -0.00197 -0.00329 -0.00369 -0.00698 2.04606 R20 2.62262 0.00377 0.00867 -0.00018 0.00848 2.63110 R21 2.05439 -0.00265 -0.00325 -0.00596 -0.00922 2.04517 R22 2.61732 0.00155 0.00802 -0.00381 0.00420 2.62152 R23 2.05403 -0.00239 -0.00330 -0.00510 -0.00840 2.04563 R24 2.05878 -0.00243 -0.00262 -0.00575 -0.00837 2.05040 A1 1.93209 -0.00005 0.00017 -0.00145 -0.00136 1.93073 A2 1.91873 -0.00121 -0.00060 -0.01158 -0.01224 1.90649 A3 1.91983 -0.00034 -0.00143 0.00370 0.00226 1.92210 A4 1.88334 -0.00083 -0.00181 -0.01353 -0.01548 1.86786 A5 1.90494 0.00136 0.00226 0.01465 0.01688 1.92182 A6 1.90432 0.00111 0.00146 0.00824 0.00970 1.91402 A7 2.13058 0.00180 0.00067 0.00733 0.00799 2.13857 A8 2.04612 -0.00143 -0.00268 -0.00396 -0.00665 2.03947 A9 2.10638 -0.00037 0.00204 -0.00331 -0.00128 2.10511 A10 1.94939 -0.00021 -0.00031 -0.00240 -0.00279 1.94659 A11 1.93269 0.00080 0.00357 0.00774 0.01133 1.94402 A12 1.87985 -0.00113 -0.00304 -0.01310 -0.01618 1.86367 A13 1.86561 -0.00011 -0.00172 0.00563 0.00389 1.86950 A14 1.95934 0.00031 0.00153 -0.00428 -0.00287 1.95647 A15 1.87619 0.00042 0.00014 0.00728 0.00749 1.88369 A16 2.10565 -0.00081 0.00435 -0.00715 -0.00320 2.10246 A17 2.00454 -0.00043 -0.00191 -0.00016 -0.00248 2.00206 A18 2.17299 0.00124 -0.00234 0.00747 0.00472 2.17771 A19 2.23815 0.00220 0.00282 0.00835 0.01107 2.24922 A20 2.06140 -0.00458 -0.00733 -0.02320 -0.03061 2.03078 A21 1.98306 0.00236 0.00447 0.01404 0.01840 2.00146 A22 2.16390 -0.00150 -0.00257 -0.00468 -0.00726 2.15664 A23 2.04298 -0.00064 0.00201 -0.00479 -0.00279 2.04019 A24 2.07619 0.00214 0.00056 0.00955 0.01011 2.08631 A25 2.09059 -0.00169 -0.00145 -0.00651 -0.00796 2.08262 A26 2.10655 -0.00148 -0.00263 -0.00970 -0.01234 2.09420 A27 2.08604 0.00317 0.00408 0.01625 0.02031 2.10635 A28 2.11382 0.00044 0.00140 0.00111 0.00252 2.11633 A29 2.07896 -0.00086 -0.00172 -0.00403 -0.00576 2.07321 A30 2.09040 0.00042 0.00032 0.00293 0.00325 2.09364 A31 2.07968 0.00015 -0.00052 0.00092 0.00039 2.08007 A32 2.10300 -0.00015 0.00054 -0.00115 -0.00061 2.10239 A33 2.10050 -0.00001 -0.00001 0.00024 0.00023 2.10073 A34 2.09494 0.00054 -0.00009 0.00259 0.00249 2.09744 A35 2.09737 0.00040 0.00078 0.00263 0.00342 2.10079 A36 2.09087 -0.00094 -0.00070 -0.00523 -0.00592 2.08495 A37 2.11113 -0.00160 0.00010 -0.00764 -0.00754 2.10359 A38 2.09220 -0.00001 -0.00073 -0.00107 -0.00180 2.09040 A39 2.07986 0.00160 0.00063 0.00871 0.00934 2.08919 D1 2.23100 0.00100 0.00215 0.00071 0.00282 2.23382 D2 -0.89538 0.00097 0.00035 -0.00368 -0.00338 -0.89876 D3 -1.97307 -0.00083 -0.00039 -0.02431 -0.02464 -1.99770 D4 1.18373 -0.00086 -0.00219 -0.02870 -0.03083 1.15290 D5 0.12431 -0.00044 0.00014 -0.01910 -0.01896 0.10535 D6 -3.00207 -0.00047 -0.00166 -0.02348 -0.02516 -3.02724 D7 -2.29162 0.00011 0.00122 0.05268 0.05393 -2.23769 D8 -0.21452 0.00037 0.00121 0.06334 0.06459 -0.14993 D9 1.83242 0.00064 0.00164 0.06867 0.07022 1.90264 D10 0.86496 0.00006 -0.00053 0.04826 0.04777 0.91273 D11 2.94206 0.00032 -0.00054 0.05892 0.05843 3.00049 D12 -1.29419 0.00060 -0.00011 0.06425 0.06406 -1.23013 D13 1.47458 0.00098 0.00086 0.09028 0.09116 1.56574 D14 -1.67079 0.00153 0.00490 0.13489 0.13976 -1.53103 D15 -0.64189 0.00020 -0.00224 0.07854 0.07632 -0.56557 D16 2.49592 0.00074 0.00180 0.12314 0.12492 2.62085 D17 -2.69502 -0.00041 -0.00221 0.06857 0.06638 -2.62863 D18 0.44280 0.00013 0.00183 0.11317 0.11499 0.55778 D19 3.11926 0.00002 -0.00183 -0.01132 -0.01299 3.10627 D20 0.01670 0.00044 -0.00079 0.01591 0.01492 0.03162 D21 -0.02628 0.00058 0.00259 0.03520 0.03800 0.01172 D22 -3.12884 0.00100 0.00363 0.06244 0.06591 -3.06293 D23 -0.17666 0.00078 0.00126 0.04530 0.04672 -0.12994 D24 2.98132 0.00063 0.00103 0.03974 0.04098 3.02230 D25 2.92736 0.00024 0.00010 0.01838 0.01828 2.94565 D26 -0.19785 0.00009 -0.00013 0.01283 0.01254 -0.18530 D27 -3.13206 -0.00003 -0.00004 -0.00161 -0.00163 -3.13368 D28 0.00389 0.00025 0.00050 0.00805 0.00847 0.01236 D29 -0.00714 0.00010 0.00020 0.00392 0.00414 -0.00300 D30 3.12881 0.00038 0.00074 0.01358 0.01423 -3.14014 D31 3.13046 -0.00002 -0.00005 0.00004 -0.00002 3.13044 D32 -0.01000 0.00001 -0.00006 0.00120 0.00113 -0.00887 D33 0.00439 -0.00013 -0.00023 -0.00509 -0.00536 -0.00096 D34 -3.13607 -0.00010 -0.00024 -0.00394 -0.00420 -3.14027 D35 0.00425 -0.00002 -0.00009 -0.00084 -0.00091 0.00334 D36 -3.14137 0.00004 0.00008 0.00123 0.00134 -3.14004 D37 -3.13176 -0.00029 -0.00059 -0.01030 -0.01096 3.14046 D38 0.00580 -0.00023 -0.00041 -0.00823 -0.00872 -0.00293 D39 0.00157 -0.00003 0.00001 -0.00125 -0.00125 0.00032 D40 3.13861 0.00004 0.00015 0.00160 0.00175 3.14035 D41 -3.13597 -0.00009 -0.00015 -0.00331 -0.00349 -3.13946 D42 0.00107 -0.00001 -0.00001 -0.00047 -0.00050 0.00057 D43 -0.00437 0.00000 -0.00005 0.00009 0.00004 -0.00432 D44 3.13819 0.00003 0.00004 0.00132 0.00137 3.13955 D45 -3.14141 -0.00008 -0.00019 -0.00274 -0.00295 3.13882 D46 0.00114 -0.00005 -0.00010 -0.00152 -0.00162 -0.00049 D47 0.00140 0.00008 0.00017 0.00311 0.00327 0.00467 D48 -3.14132 0.00005 0.00017 0.00196 0.00211 -3.13920 D49 -3.14115 0.00005 0.00007 0.00189 0.00197 -3.13918 D50 -0.00068 0.00002 0.00008 0.00074 0.00081 0.00013 Item Value Threshold Converged? Maximum Force 0.006419 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.393438 0.001800 NO RMS Displacement 0.113006 0.001200 NO Predicted change in Energy=-8.654805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103259 -0.020114 0.115986 2 6 0 -0.021952 -0.099572 1.616251 3 8 0 0.936115 -0.228653 2.342886 4 6 0 -1.437427 -0.021195 2.197775 5 6 0 -1.537375 1.044216 3.288714 6 8 0 -1.829777 2.191143 3.006010 7 7 0 -1.222996 0.607230 4.544092 8 6 0 -1.177255 1.339894 5.754029 9 6 0 -1.318167 2.727069 5.822152 10 6 0 -1.249117 3.359509 7.060620 11 6 0 -1.038622 2.636022 8.229662 12 6 0 -0.894356 1.253186 8.155483 13 6 0 -0.965726 0.609490 6.928687 14 1 0 -0.854455 -0.468716 6.880010 15 1 0 -0.727910 0.671411 9.053061 16 1 0 -0.986031 3.141047 9.185416 17 1 0 -1.361021 4.435586 7.103490 18 1 0 -1.482610 3.296441 4.922489 19 1 0 -0.932217 -0.354149 4.623284 20 1 0 -2.167778 0.235025 1.431740 21 1 0 -1.680054 -1.019375 2.573920 22 1 0 -0.561216 -0.743081 -0.364703 23 1 0 -0.208088 0.973112 -0.219405 24 1 0 1.133173 -0.201628 -0.183871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507576 0.000000 3 O 2.386676 1.209361 0.000000 4 C 2.589896 1.532280 2.387006 0.000000 5 C 3.727020 2.530196 2.938186 1.528148 0.000000 6 O 4.120500 3.232187 3.734341 2.387806 1.216907 7 N 4.664830 3.242581 3.194647 2.438463 1.365930 8 C 5.939433 4.530783 4.308429 3.816699 2.508962 9 C 6.490593 5.230647 5.091499 4.550086 3.049320 10 C 7.840836 6.565998 6.317211 5.925527 4.435194 11 C 8.613402 7.228714 6.838134 6.603295 5.214937 12 C 8.200612 6.734434 6.271583 6.116637 4.913510 13 C 6.924740 5.442008 5.034784 4.796018 3.710145 14 H 6.846202 5.341956 4.883571 4.739563 3.956356 15 H 9.002242 7.509923 6.971767 6.926620 5.832831 16 H 9.666129 8.289953 7.865732 7.683141 6.282657 17 H 8.415616 7.243657 7.049490 6.628331 5.107349 18 H 6.051197 4.959600 4.993082 4.293345 2.782937 19 H 4.636758 3.152085 2.950699 2.499837 2.025516 20 H 2.637028 2.179580 3.267925 1.088977 2.121450 21 H 3.196900 2.124257 2.742801 1.093945 2.188537 22 H 1.093285 2.151532 3.136507 2.802706 4.182675 23 H 1.093583 2.134228 3.052667 2.888370 3.752194 24 H 1.087927 2.141301 2.534574 3.508957 4.554427 6 7 8 9 10 6 O 0.000000 7 N 2.289686 0.000000 8 C 2.949918 1.415215 0.000000 9 C 2.911978 2.477137 1.395977 0.000000 10 C 4.259356 3.729428 2.406489 1.392319 0.000000 11 C 5.301923 4.211106 2.797843 2.425395 1.390827 12 C 5.317128 3.683396 2.419614 2.792200 2.400245 13 C 4.316898 2.398434 1.399306 2.415114 2.767728 14 H 4.799373 2.598075 2.154786 3.398108 3.852750 15 H 6.331708 4.536522 3.395938 3.874650 3.386348 16 H 6.308668 5.293229 3.880095 3.404885 2.152138 17 H 4.695382 4.607155 3.382030 2.136047 1.082729 18 H 2.239442 2.728084 2.147738 1.077320 2.151767 19 H 3.146379 1.007508 2.051441 3.328685 4.453346 20 H 2.533568 3.273819 4.569907 5.119359 6.503125 21 H 3.242921 2.595443 3.991496 4.971701 6.284171 22 H 4.645495 5.133962 6.492855 7.133869 8.511162 23 H 3.810089 4.884139 6.062650 6.388196 7.731584 24 H 4.967874 5.344102 6.555382 7.117489 8.416630 11 12 13 14 15 11 C 0.000000 12 C 1.392319 0.000000 13 C 2.409291 1.387251 0.000000 14 H 3.390410 2.143215 1.085025 0.000000 15 H 2.152725 1.082503 2.138541 2.457245 0.000000 16 H 1.082258 2.152484 3.391463 4.285161 2.486614 17 H 2.147239 3.384101 3.850432 4.935457 4.286102 18 H 3.401569 3.869520 3.392890 4.289858 4.951968 19 H 4.685980 3.880901 2.498921 2.260970 4.551532 20 H 7.297364 6.918596 5.639289 5.648337 7.768410 21 H 6.764671 6.077474 4.703983 4.418965 6.763475 22 H 9.247128 8.757262 7.428770 7.255835 9.524855 23 H 8.651115 8.407625 7.197323 7.273126 9.291925 24 H 9.140925 8.704722 7.460012 7.343053 9.462914 16 17 18 19 20 16 H 0.000000 17 H 2.480094 0.000000 18 H 4.294565 2.463575 0.000000 19 H 5.747377 5.410810 3.703952 0.000000 20 H 8.364268 7.103825 4.693299 3.472706 0.000000 21 H 7.842363 7.097562 4.917420 2.280718 1.765211 22 H 10.318513 9.123168 6.717225 5.016864 2.600950 23 H 9.682758 8.181857 5.784578 5.073226 2.666728 24 H 10.170942 8.990573 6.719652 5.234294 3.700966 21 22 23 24 21 H 0.000000 22 H 3.156524 0.000000 23 H 3.733544 1.758161 0.000000 24 H 4.023477 1.787967 1.783328 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.528187 0.074898 0.492601 2 6 0 3.129054 -0.448611 0.289748 3 8 0 2.611067 -1.232215 1.051460 4 6 0 2.376444 0.049468 -0.948549 5 6 0 0.998885 0.601067 -0.583435 6 8 0 0.860169 1.776450 -0.300425 7 7 0 0.000337 -0.330484 -0.553762 8 6 0 -1.363885 -0.159743 -0.218234 9 6 0 -1.889317 1.026369 0.297335 10 6 0 -3.245300 1.094090 0.606006 11 6 0 -4.084546 0.001735 0.414109 12 6 0 -3.554385 -1.180216 -0.096256 13 6 0 -2.206061 -1.260201 -0.412627 14 1 0 -1.801447 -2.184370 -0.811975 15 1 0 -4.189726 -2.042802 -0.251499 16 1 0 -5.136498 0.068322 0.659560 17 1 0 -3.643863 2.018771 1.004021 18 1 0 -1.247797 1.878523 0.448680 19 1 0 0.270596 -1.282093 -0.744740 20 1 0 2.919999 0.849898 -1.448280 21 1 0 2.311242 -0.795920 -1.639768 22 1 0 5.125297 -0.061110 -0.413066 23 1 0 4.485633 1.149758 0.689548 24 1 0 4.999862 -0.432608 1.331377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1966227 0.3671126 0.3409683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 734.6976214073 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.77D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998526 -0.054184 0.002789 -0.001188 Ang= -6.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.088275240 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898099 -0.000193509 0.000136809 2 6 0.001621130 0.000200100 -0.000192134 3 8 -0.000701301 -0.001032835 0.000127446 4 6 -0.002675178 -0.000099953 -0.000206393 5 6 0.005205765 -0.000510319 -0.000502066 6 8 -0.002726846 0.000995013 -0.000385622 7 7 -0.002103655 0.001763581 0.002630073 8 6 0.000864295 -0.001970110 -0.001637778 9 6 -0.000440778 0.001421188 0.001516226 10 6 0.000057507 -0.001693801 0.000138882 11 6 -0.000041688 -0.000215548 -0.001142334 12 6 -0.000309272 0.000626495 -0.001184878 13 6 0.000338091 0.000565336 0.000888977 14 1 0.000004001 -0.000125185 -0.000239674 15 1 0.000093579 -0.000262434 0.000542545 16 1 0.000044779 0.000228235 0.000434916 17 1 -0.000009714 0.000587119 0.000087239 18 1 -0.000081258 -0.000214889 -0.000674556 19 1 0.000338519 -0.000579070 -0.000875199 20 1 0.000498616 0.000220381 -0.000222903 21 1 -0.000083868 -0.000252626 0.000832547 22 1 -0.000422368 -0.000061359 0.000051968 23 1 -0.000635380 0.000522585 -0.000059369 24 1 0.000266924 0.000081604 -0.000064723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205765 RMS 0.001099234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683701 RMS 0.000493899 Search for a local minimum. Step number 3 out of a maximum of 123 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= -1.19D-03 DEPred=-8.65D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 8.4853D-01 9.8318D-01 Trust test= 1.37D+00 RLast= 3.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00474 0.00521 0.00541 0.01335 Eigenvalues --- 0.01466 0.01715 0.01983 0.02400 0.02825 Eigenvalues --- 0.02837 0.02843 0.02847 0.02857 0.02863 Eigenvalues --- 0.02865 0.02870 0.04906 0.06331 0.07205 Eigenvalues --- 0.07378 0.09715 0.13111 0.15365 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16169 0.21658 0.21983 0.22014 Eigenvalues --- 0.22019 0.23906 0.24793 0.24992 0.24999 Eigenvalues --- 0.25141 0.25308 0.29815 0.30123 0.30676 Eigenvalues --- 0.32030 0.32115 0.32165 0.32189 0.32499 Eigenvalues --- 0.33166 0.33210 0.33263 0.33596 0.35883 Eigenvalues --- 0.42965 0.44544 0.49553 0.50363 0.50686 Eigenvalues --- 0.56209 0.56561 0.56914 0.62745 0.99926 Eigenvalues --- 1.00552 RFO step: Lambda=-1.83266972D-03 EMin= 2.04054087D-03 Quartic linear search produced a step of 0.69099. Iteration 1 RMS(Cart)= 0.18336519 RMS(Int)= 0.01907784 Iteration 2 RMS(Cart)= 0.04412243 RMS(Int)= 0.00058768 Iteration 3 RMS(Cart)= 0.00110779 RMS(Int)= 0.00029120 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00029119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 -0.00004 -0.00096 -0.00139 -0.00236 2.84655 R2 2.06601 0.00027 -0.00390 -0.00210 -0.00600 2.06001 R3 2.06657 0.00067 -0.00317 -0.00008 -0.00324 2.06333 R4 2.05588 0.00026 -0.00465 -0.00295 -0.00760 2.04828 R5 2.28536 -0.00037 -0.00187 -0.00119 -0.00307 2.28229 R6 2.89559 0.00098 0.00574 0.00744 0.01318 2.90877 R7 2.88778 0.00006 -0.00110 0.00014 -0.00097 2.88682 R8 2.05787 -0.00012 -0.00552 -0.00486 -0.01038 2.04749 R9 2.06726 0.00053 -0.00426 -0.00111 -0.00537 2.06189 R10 2.29962 0.00168 0.00301 0.00415 0.00716 2.30678 R11 2.58123 0.00012 -0.00021 -0.00086 -0.00107 2.58016 R12 2.67437 -0.00162 -0.01117 -0.00895 -0.02011 2.65426 R13 1.90391 0.00058 -0.00057 0.00049 -0.00009 1.90383 R14 2.63801 0.00067 0.00660 0.00882 0.01544 2.65345 R15 2.64430 -0.00011 0.00372 0.00618 0.00990 2.65421 R16 2.63110 -0.00072 0.00338 0.00394 0.00733 2.63843 R17 2.03584 0.00046 -0.00544 -0.00204 -0.00747 2.02837 R18 2.62828 -0.00088 0.00346 0.00356 0.00702 2.63530 R19 2.04606 0.00059 -0.00482 -0.00118 -0.00600 2.04006 R20 2.63110 -0.00049 0.00586 0.00539 0.01124 2.64234 R21 2.04517 0.00049 -0.00637 -0.00216 -0.00853 2.03664 R22 2.62152 -0.00062 0.00290 0.00371 0.00661 2.62814 R23 2.04563 0.00061 -0.00580 -0.00149 -0.00729 2.03834 R24 2.05040 0.00014 -0.00579 -0.00309 -0.00887 2.04153 A1 1.93073 -0.00031 -0.00094 -0.00363 -0.00477 1.92596 A2 1.90649 -0.00033 -0.00846 -0.00736 -0.01597 1.89052 A3 1.92210 0.00024 0.00156 0.00329 0.00482 1.92692 A4 1.86786 -0.00005 -0.01070 -0.00866 -0.01969 1.84817 A5 1.92182 0.00024 0.01166 0.00949 0.02108 1.94289 A6 1.91402 0.00021 0.00671 0.00651 0.01323 1.92725 A7 2.13857 0.00059 0.00552 0.00574 0.01122 2.14980 A8 2.03947 0.00002 -0.00459 -0.00322 -0.00785 2.03162 A9 2.10511 -0.00061 -0.00088 -0.00267 -0.00359 2.10152 A10 1.94659 0.00003 -0.00193 -0.00214 -0.00424 1.94235 A11 1.94402 0.00022 0.00783 0.00905 0.01692 1.96094 A12 1.86367 -0.00026 -0.01118 -0.01086 -0.02218 1.84149 A13 1.86950 -0.00018 0.00269 -0.00055 0.00210 1.87160 A14 1.95647 -0.00012 -0.00198 -0.00362 -0.00589 1.95058 A15 1.88369 0.00034 0.00518 0.00880 0.01411 1.89780 A16 2.10246 -0.00008 -0.00221 0.00252 -0.00105 2.10141 A17 2.00206 -0.00051 -0.00171 -0.00292 -0.00599 1.99607 A18 2.17771 0.00065 0.00326 0.00539 0.00728 2.18499 A19 2.24922 0.00103 0.00765 0.01061 0.01778 2.26700 A20 2.03078 -0.00139 -0.02115 -0.02369 -0.04527 1.98552 A21 2.00146 0.00034 0.01271 0.01109 0.02325 2.02471 A22 2.15664 0.00000 -0.00502 -0.00364 -0.00869 2.14794 A23 2.04019 0.00028 -0.00192 0.00161 -0.00035 2.03985 A24 2.08631 -0.00028 0.00699 0.00211 0.00909 2.09539 A25 2.08262 -0.00009 -0.00550 -0.00313 -0.00864 2.07399 A26 2.09420 -0.00051 -0.00853 -0.00948 -0.01804 2.07616 A27 2.10635 0.00059 0.01404 0.01259 0.02659 2.13294 A28 2.11633 0.00015 0.00174 0.00203 0.00378 2.12011 A29 2.07321 0.00000 -0.00398 -0.00219 -0.00617 2.06703 A30 2.09364 -0.00015 0.00224 0.00016 0.00240 2.09604 A31 2.08007 0.00013 0.00027 -0.00013 0.00013 2.08020 A32 2.10239 -0.00006 -0.00042 0.00017 -0.00026 2.10213 A33 2.10073 -0.00007 0.00016 -0.00003 0.00013 2.10086 A34 2.09744 0.00016 0.00172 0.00122 0.00293 2.10036 A35 2.10079 -0.00016 0.00236 0.00042 0.00279 2.10358 A36 2.08495 -0.00001 -0.00409 -0.00164 -0.00572 2.07924 A37 2.10359 -0.00006 -0.00521 -0.00208 -0.00730 2.09629 A38 2.09040 -0.00021 -0.00124 -0.00290 -0.00415 2.08626 A39 2.08919 0.00027 0.00645 0.00499 0.01144 2.10063 D1 2.23382 0.00007 0.00195 -0.02110 -0.01929 2.21453 D2 -0.89876 0.00020 -0.00234 -0.00166 -0.00408 -0.90284 D3 -1.99770 -0.00038 -0.01702 -0.03827 -0.05517 -2.05288 D4 1.15290 -0.00025 -0.02131 -0.01883 -0.03996 1.11294 D5 0.10535 -0.00018 -0.01310 -0.03284 -0.04601 0.05934 D6 -3.02724 -0.00005 -0.01739 -0.01340 -0.03079 -3.05803 D7 -2.23769 0.00034 0.03727 0.09293 0.13032 -2.10737 D8 -0.14993 0.00028 0.04463 0.09690 0.14163 -0.00829 D9 1.90264 0.00065 0.04852 0.10592 0.15431 2.05695 D10 0.91273 0.00046 0.03301 0.11193 0.14500 1.05773 D11 3.00049 0.00040 0.04038 0.11590 0.15632 -3.12638 D12 -1.23013 0.00077 0.04427 0.12492 0.16899 -1.06113 D13 1.56574 0.00148 0.06299 0.23610 0.29898 1.86472 D14 -1.53103 0.00025 0.09657 0.11909 0.21570 -1.31533 D15 -0.56557 0.00131 0.05274 0.22658 0.27925 -0.28633 D16 2.62085 0.00009 0.08632 0.10957 0.19596 2.81681 D17 -2.62863 0.00108 0.04587 0.21825 0.26408 -2.36455 D18 0.55778 -0.00015 0.07946 0.10124 0.18080 0.73859 D19 3.10627 0.00068 -0.00898 0.06516 0.05685 -3.12007 D20 0.03162 0.00108 0.01031 0.10356 0.11337 0.14499 D21 0.01172 -0.00058 0.02626 -0.05754 -0.03078 -0.01906 D22 -3.06293 -0.00018 0.04554 -0.01914 0.02574 -3.03719 D23 -0.12994 0.00071 0.03228 0.06627 0.09906 -0.03088 D24 3.02230 0.00060 0.02832 0.05881 0.08772 3.11002 D25 2.94565 0.00026 0.01263 0.02729 0.03933 2.98497 D26 -0.18530 0.00015 0.00867 0.01983 0.02799 -0.15731 D27 -3.13368 -0.00008 -0.00112 -0.00437 -0.00543 -3.13912 D28 0.01236 -0.00007 0.00585 -0.00103 0.00467 0.01702 D29 -0.00300 0.00004 0.00286 0.00328 0.00619 0.00319 D30 -3.14014 0.00005 0.00984 0.00662 0.01629 -3.12385 D31 3.13044 0.00008 -0.00001 0.00390 0.00388 3.13432 D32 -0.00887 0.00007 0.00078 0.00392 0.00471 -0.00416 D33 -0.00096 -0.00003 -0.00370 -0.00321 -0.00698 -0.00794 D34 -3.14027 -0.00004 -0.00290 -0.00319 -0.00615 3.13676 D35 0.00334 -0.00001 -0.00063 -0.00072 -0.00131 0.00203 D36 -3.14004 -0.00003 0.00092 -0.00123 -0.00025 -3.14029 D37 3.14046 -0.00002 -0.00758 -0.00414 -0.01187 3.12858 D38 -0.00293 -0.00005 -0.00603 -0.00465 -0.01082 -0.01374 D39 0.00032 -0.00004 -0.00086 -0.00195 -0.00284 -0.00252 D40 3.14035 -0.00002 0.00121 -0.00017 0.00103 3.14139 D41 -3.13946 -0.00001 -0.00241 -0.00143 -0.00390 3.13982 D42 0.00057 0.00001 -0.00035 0.00035 -0.00003 0.00054 D43 -0.00432 0.00004 0.00003 0.00202 0.00204 -0.00228 D44 3.13955 0.00002 0.00094 0.00150 0.00245 -3.14119 D45 3.13882 0.00002 -0.00204 0.00024 -0.00182 3.13700 D46 -0.00049 0.00000 -0.00112 -0.00028 -0.00142 -0.00190 D47 0.00467 -0.00001 0.00226 0.00054 0.00281 0.00748 D48 -3.13920 -0.00001 0.00146 0.00052 0.00195 -3.13725 D49 -3.13918 0.00001 0.00136 0.00106 0.00242 -3.13676 D50 0.00013 0.00001 0.00056 0.00103 0.00157 0.00169 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.885489 0.001800 NO RMS Displacement 0.216572 0.001200 NO Predicted change in Energy=-1.423672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220935 -0.052677 0.273773 2 6 0 -0.113286 -0.271762 1.726125 3 8 0 0.681135 -0.697233 2.530178 4 6 0 -1.557913 0.046541 2.151618 5 6 0 -1.592423 1.120533 3.237446 6 8 0 -1.962143 2.253675 2.974010 7 7 0 -1.230180 0.679419 4.477773 8 6 0 -1.169501 1.372305 5.698039 9 6 0 -1.466106 2.739482 5.818353 10 6 0 -1.374144 3.340304 7.075303 11 6 0 -0.993959 2.613979 8.203424 12 6 0 -0.701555 1.253003 8.071540 13 6 0 -0.791865 0.632074 6.830381 14 1 0 -0.569885 -0.420325 6.728928 15 1 0 -0.405734 0.670495 8.929820 16 1 0 -0.928213 3.094670 9.165788 17 1 0 -1.604802 4.391467 7.160658 18 1 0 -1.768770 3.284412 4.944533 19 1 0 -0.863235 -0.258821 4.483790 20 1 0 -2.161101 0.405165 1.326092 21 1 0 -1.973183 -0.898778 2.504360 22 1 0 -0.503190 -0.561393 -0.362770 23 1 0 0.116167 1.011760 0.054300 24 1 0 1.231349 -0.384396 0.064313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506329 0.000000 3 O 2.391359 1.207738 0.000000 4 C 2.588521 1.539255 2.389528 0.000000 5 C 3.667158 2.531882 2.995592 1.527637 0.000000 6 O 4.168497 3.369469 3.986448 2.389806 1.220698 7 N 4.507252 3.118295 3.056374 2.432888 1.365362 8 C 5.778109 4.426584 4.212266 3.805998 2.509336 9 C 6.433088 5.257760 5.218597 4.550308 3.049267 10 C 7.766428 6.576510 6.417479 5.926662 4.438938 11 C 8.453779 7.145522 6.779069 6.598040 5.220102 12 C 7.959959 6.552500 6.035059 6.101998 4.917281 13 C 6.669614 5.227888 4.735877 4.777081 3.713309 14 H 6.513800 5.025792 4.389901 4.705946 3.950984 15 H 8.708779 7.270942 6.633806 6.903685 5.832142 16 H 9.502329 8.206433 7.810240 7.673734 6.283600 17 H 8.397197 7.314675 7.249947 6.631068 5.107911 18 H 6.075449 5.073967 5.261619 4.281196 2.761813 19 H 4.352259 2.857850 2.528613 2.452519 1.996924 20 H 2.644067 2.193583 3.277714 1.083485 2.118589 21 H 3.241228 2.111401 2.662084 1.091103 2.181745 22 H 1.090108 2.144620 3.128933 2.793594 4.120299 23 H 1.091866 2.120160 3.061016 2.851829 3.614351 24 H 1.083904 2.140642 2.545799 3.510346 4.506360 6 7 8 9 10 6 O 0.000000 7 N 2.296815 0.000000 8 C 2.970763 1.404572 0.000000 9 C 2.927857 2.469144 1.404145 0.000000 10 C 4.283352 3.721316 2.410758 1.396197 0.000000 11 C 5.330475 4.204615 2.801699 2.434592 1.394542 12 C 5.345581 3.677445 2.422129 2.805532 2.408670 13 C 4.344047 2.393559 1.404546 2.433099 2.780925 14 H 4.815399 2.590970 2.153089 3.408334 3.861235 15 H 6.356143 4.527749 3.394155 3.884112 3.391893 16 H 6.333593 5.282244 3.879438 3.408931 2.151586 17 H 4.714432 4.595379 3.382910 2.133090 1.079552 18 H 2.232212 2.700727 2.140805 1.073366 2.167725 19 H 3.130443 1.007462 2.056398 3.336815 4.464378 20 H 2.484392 3.297715 4.586126 5.110035 6.502904 21 H 3.187265 2.633841 4.000414 4.947384 6.262761 22 H 4.602962 5.049652 6.396606 7.073137 8.444331 23 H 3.792945 4.635754 5.799545 6.221970 7.545702 24 H 5.062030 5.164248 6.370946 7.081233 8.355595 11 12 13 14 15 11 C 0.000000 12 C 1.398266 0.000000 13 C 2.419511 1.390749 0.000000 14 H 3.400143 2.149412 1.080329 0.000000 15 H 2.156569 1.078644 2.134998 2.461861 0.000000 16 H 1.077744 2.154179 3.396630 4.292071 2.491042 17 H 2.149408 3.390504 3.860439 4.940727 4.291076 18 H 3.416165 3.878626 3.397891 4.283277 4.957110 19 H 4.701674 3.896627 2.511031 2.269974 4.565098 20 H 7.317019 6.953428 5.676574 5.692454 7.808226 21 H 6.765919 6.102515 4.738510 4.477179 6.797503 22 H 9.148962 8.629540 7.297199 7.093414 9.374394 23 H 8.379003 8.062443 6.847186 6.860917 8.897398 24 H 8.954740 8.398385 7.134864 6.903827 9.076897 16 17 18 19 20 16 H 0.000000 17 H 2.481935 0.000000 18 H 4.308310 2.482674 0.000000 19 H 5.759447 5.416708 3.686024 0.000000 20 H 8.379396 7.088175 4.640808 3.477986 0.000000 21 H 7.836722 7.057160 4.847195 2.357895 1.767455 22 H 10.214737 9.074489 6.675280 4.869325 2.556396 23 H 9.404703 8.055090 5.712469 4.711049 2.677940 24 H 9.980203 9.011700 6.802750 4.892324 3.704620 21 22 23 24 21 H 0.000000 22 H 3.239621 0.000000 23 H 3.744106 1.741368 0.000000 24 H 4.060473 1.795091 1.786892 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.388104 -0.030632 0.716103 2 6 0 3.073152 -0.536878 0.183520 3 8 0 2.564881 -1.569153 0.550537 4 6 0 2.398198 0.321184 -0.901594 5 6 0 1.011442 0.784737 -0.459215 6 8 0 0.820941 1.948039 -0.142137 7 7 0 0.052060 -0.185698 -0.504548 8 6 0 -1.316694 -0.114209 -0.197590 9 6 0 -1.936924 1.055506 0.270068 10 6 0 -3.304278 1.026420 0.550894 11 6 0 -4.058323 -0.134036 0.379125 12 6 0 -3.429963 -1.292654 -0.087690 13 6 0 -2.070148 -1.285549 -0.379303 14 1 0 -1.585231 -2.179479 -0.743797 15 1 0 -3.992513 -2.202106 -0.228779 16 1 0 -5.112925 -0.137875 0.601229 17 1 0 -3.774797 1.929670 0.908923 18 1 0 -1.347691 1.945049 0.386824 19 1 0 0.414321 -1.106022 -0.696254 20 1 0 2.971937 1.208469 -1.141365 21 1 0 2.348870 -0.314208 -1.787228 22 1 0 5.072286 0.183971 -0.104979 23 1 0 4.211414 0.924185 1.215378 24 1 0 4.815936 -0.746185 1.408773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0461422 0.3833945 0.3432686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 736.0545706040 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.70D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998013 -0.062663 0.003938 -0.005217 Ang= -7.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.089637429 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830793 0.002760255 0.003878256 2 6 -0.007043640 -0.001271179 -0.005005175 3 8 0.002328620 -0.001055180 0.003169361 4 6 0.008441281 -0.001321287 -0.000047660 5 6 -0.009028576 0.004862721 0.001410853 6 8 0.002395012 -0.002028622 0.000848526 7 7 -0.000099500 -0.002662376 -0.006181991 8 6 0.001110491 0.003857437 0.004283182 9 6 0.002324019 -0.008284475 0.008077405 10 6 0.000646666 -0.005234853 -0.002223884 11 6 -0.000150354 -0.004844378 -0.007458518 12 6 -0.002292499 0.003922509 -0.005495569 13 6 -0.001460939 0.009487675 0.000309198 14 1 0.000902250 -0.002805580 0.000179796 15 1 0.000778015 -0.001178053 0.003030271 16 1 0.000341410 0.001533221 0.003041893 17 1 -0.000502150 0.002749374 0.000973508 18 1 -0.000453281 0.003390955 -0.001825325 19 1 0.002187264 -0.001964488 0.002413347 20 1 -0.000341670 0.001432646 -0.002099153 21 1 -0.002092783 -0.000279770 0.002270143 22 1 -0.000450216 -0.002538449 -0.001031694 23 1 0.001088345 0.002263200 -0.000966775 24 1 0.002203029 -0.000791301 -0.001549996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009487675 RMS 0.003515567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005893149 RMS 0.001822313 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.36D-03 DEPred=-1.42D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-01 DXNew= 1.4270D+00 2.2146D+00 Trust test= 9.57D-01 RLast= 7.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00478 0.00541 0.00551 0.01376 Eigenvalues --- 0.01686 0.01955 0.02403 0.02824 0.02837 Eigenvalues --- 0.02842 0.02846 0.02856 0.02863 0.02864 Eigenvalues --- 0.02870 0.03355 0.04967 0.06356 0.07206 Eigenvalues --- 0.07665 0.09734 0.13169 0.15817 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16031 0.16884 0.21859 0.22013 0.22017 Eigenvalues --- 0.22652 0.24028 0.24746 0.24992 0.25007 Eigenvalues --- 0.25267 0.26093 0.29843 0.30544 0.30676 Eigenvalues --- 0.32065 0.32131 0.32169 0.32196 0.32517 Eigenvalues --- 0.33167 0.33210 0.33271 0.33598 0.37299 Eigenvalues --- 0.44099 0.46094 0.49551 0.50438 0.50658 Eigenvalues --- 0.56305 0.56584 0.57038 0.72341 1.00357 Eigenvalues --- 1.03138 RFO step: Lambda=-2.37166994D-03 EMin= 6.18014934D-04 Quartic linear search produced a step of 0.20462. Iteration 1 RMS(Cart)= 0.20138846 RMS(Int)= 0.02073936 Iteration 2 RMS(Cart)= 0.06941423 RMS(Int)= 0.00107421 Iteration 3 RMS(Cart)= 0.00195318 RMS(Int)= 0.00019776 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00019776 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84655 0.00037 -0.00048 -0.00053 -0.00102 2.84553 R2 2.06001 0.00209 -0.00123 0.00098 -0.00024 2.05976 R3 2.06333 0.00229 -0.00066 0.00320 0.00253 2.06586 R4 2.04828 0.00260 -0.00156 0.00110 -0.00045 2.04783 R5 2.28229 0.00402 -0.00063 0.00067 0.00005 2.28234 R6 2.90877 -0.00199 0.00270 0.00400 0.00669 2.91546 R7 2.88682 0.00163 -0.00020 0.00284 0.00265 2.88946 R8 2.04749 0.00226 -0.00212 -0.00135 -0.00348 2.04401 R9 2.06189 0.00177 -0.00110 0.00094 -0.00016 2.06172 R10 2.30678 -0.00279 0.00147 0.00256 0.00403 2.31081 R11 2.58016 0.00073 -0.00022 0.00051 0.00029 2.58045 R12 2.65426 0.00385 -0.00412 -0.00663 -0.01074 2.64351 R13 1.90383 0.00264 -0.00002 0.00405 0.00403 1.90786 R14 2.65345 -0.00492 0.00316 0.00288 0.00604 2.65949 R15 2.65421 -0.00417 0.00203 0.00024 0.00227 2.65647 R16 2.63843 -0.00473 0.00150 -0.00204 -0.00054 2.63789 R17 2.02837 0.00334 -0.00153 0.00241 0.00088 2.02925 R18 2.63530 -0.00472 0.00144 -0.00225 -0.00081 2.63449 R19 2.04006 0.00286 -0.00123 0.00252 0.00129 2.04135 R20 2.64234 -0.00589 0.00230 -0.00098 0.00131 2.64365 R21 2.03664 0.00342 -0.00175 0.00209 0.00034 2.03699 R22 2.62814 -0.00400 0.00135 -0.00148 -0.00013 2.62800 R23 2.03834 0.00326 -0.00149 0.00256 0.00107 2.03941 R24 2.04153 0.00290 -0.00182 0.00064 -0.00118 2.04035 A1 1.92596 -0.00072 -0.00098 -0.00609 -0.00713 1.91883 A2 1.89052 0.00144 -0.00327 -0.00204 -0.00537 1.88515 A3 1.92692 0.00090 0.00099 0.00471 0.00569 1.93261 A4 1.84817 0.00075 -0.00403 -0.00490 -0.00905 1.83912 A5 1.94289 -0.00114 0.00431 0.00432 0.00863 1.95152 A6 1.92725 -0.00118 0.00271 0.00344 0.00615 1.93341 A7 2.14980 -0.00092 0.00230 0.00496 0.00679 2.15658 A8 2.03162 0.00320 -0.00161 0.00402 0.00195 2.03356 A9 2.10152 -0.00227 -0.00073 -0.00773 -0.00892 2.09260 A10 1.94235 0.00207 -0.00087 0.00305 0.00207 1.94442 A11 1.96094 -0.00059 0.00346 0.01010 0.01356 1.97450 A12 1.84149 0.00065 -0.00454 -0.00824 -0.01288 1.82861 A13 1.87160 -0.00068 0.00043 -0.00179 -0.00140 1.87019 A14 1.95058 -0.00218 -0.00121 -0.01468 -0.01601 1.93457 A15 1.89780 0.00067 0.00289 0.01164 0.01458 1.91238 A16 2.10141 0.00108 -0.00021 0.00233 0.00171 2.10312 A17 1.99607 -0.00081 -0.00123 -0.00525 -0.00689 1.98918 A18 2.18499 -0.00019 0.00149 0.00480 0.00588 2.19087 A19 2.26700 -0.00255 0.00364 0.00305 0.00593 2.27293 A20 1.98552 0.00367 -0.00926 -0.01551 -0.02547 1.96004 A21 2.02471 -0.00122 0.00476 0.00653 0.01045 2.03516 A22 2.14794 0.00107 -0.00178 -0.00217 -0.00397 2.14397 A23 2.03985 0.00111 -0.00007 0.00271 0.00262 2.04246 A24 2.09539 -0.00218 0.00186 -0.00055 0.00130 2.09669 A25 2.07399 0.00167 -0.00177 -0.00031 -0.00208 2.07191 A26 2.07616 0.00105 -0.00369 -0.00589 -0.00958 2.06657 A27 2.13294 -0.00271 0.00544 0.00619 0.01163 2.14457 A28 2.12011 -0.00055 0.00077 0.00041 0.00119 2.12130 A29 2.06703 0.00104 -0.00126 0.00043 -0.00084 2.06620 A30 2.09604 -0.00049 0.00049 -0.00084 -0.00035 2.09569 A31 2.08020 0.00014 0.00003 0.00030 0.00032 2.08052 A32 2.10213 -0.00005 -0.00005 -0.00015 -0.00021 2.10192 A33 2.10086 -0.00009 0.00003 -0.00015 -0.00012 2.10074 A34 2.10036 -0.00025 0.00060 0.00096 0.00156 2.10192 A35 2.10358 -0.00063 0.00057 -0.00108 -0.00051 2.10307 A36 2.07924 0.00088 -0.00117 0.00013 -0.00104 2.07819 A37 2.09629 0.00116 -0.00149 -0.00082 -0.00230 2.09398 A38 2.08626 -0.00007 -0.00085 -0.00230 -0.00315 2.08311 A39 2.10063 -0.00109 0.00234 0.00312 0.00546 2.10609 D1 2.21453 -0.00062 -0.00395 0.00929 0.00542 2.21995 D2 -0.90284 -0.00138 -0.00083 -0.04999 -0.05099 -0.95383 D3 -2.05288 0.00070 -0.01129 -0.00105 -0.01216 -2.06504 D4 1.11294 -0.00006 -0.00818 -0.06033 -0.06857 1.04437 D5 0.05934 0.00070 -0.00941 0.00476 -0.00453 0.05480 D6 -3.05803 -0.00006 -0.00630 -0.05452 -0.06094 -3.11897 D7 -2.10737 0.00037 0.02667 0.12424 0.15079 -1.95659 D8 -0.00829 0.00054 0.02898 0.13108 0.15997 0.15167 D9 2.05695 0.00144 0.03158 0.14547 0.17686 2.23381 D10 1.05773 -0.00039 0.02967 0.06653 0.09634 1.15407 D11 -3.12638 -0.00021 0.03199 0.07336 0.10552 -3.02085 D12 -1.06113 0.00068 0.03458 0.08776 0.12242 -0.93872 D13 1.86472 -0.00024 0.06118 0.19273 0.25387 2.11860 D14 -1.31533 0.00194 0.04414 0.24367 0.28776 -1.02756 D15 -0.28633 -0.00035 0.05714 0.17947 0.23661 -0.04972 D16 2.81681 0.00183 0.04010 0.23040 0.27050 3.08731 D17 -2.36455 0.00052 0.05404 0.17484 0.22891 -2.13564 D18 0.73859 0.00270 0.03700 0.22577 0.26281 1.00139 D19 -3.12007 -0.00141 0.01163 -0.02589 -0.01384 -3.13390 D20 0.14499 -0.00038 0.02320 0.03505 0.05782 0.20281 D21 -0.01906 0.00092 -0.00630 0.02779 0.02192 0.00286 D22 -3.03719 0.00195 0.00527 0.08873 0.09357 -2.94362 D23 -0.03088 0.00080 0.02027 0.08653 0.10713 0.07625 D24 3.11002 0.00072 0.01795 0.07779 0.09610 -3.07706 D25 2.98497 0.00004 0.00805 0.02319 0.03088 3.01585 D26 -0.15731 -0.00005 0.00573 0.01446 0.01985 -0.13747 D27 -3.13912 -0.00016 -0.00111 -0.00675 -0.00783 3.13624 D28 0.01702 -0.00040 0.00096 -0.00633 -0.00539 0.01163 D29 0.00319 -0.00008 0.00127 0.00225 0.00353 0.00672 D30 -3.12385 -0.00032 0.00333 0.00267 0.00597 -3.11788 D31 3.13432 0.00022 0.00079 0.00716 0.00797 -3.14089 D32 -0.00416 0.00018 0.00096 0.00672 0.00771 0.00355 D33 -0.00794 0.00014 -0.00143 -0.00130 -0.00274 -0.01069 D34 3.13676 0.00010 -0.00126 -0.00174 -0.00301 3.13375 D35 0.00203 0.00000 -0.00027 -0.00071 -0.00097 0.00106 D36 -3.14029 -0.00007 -0.00005 -0.00158 -0.00161 3.14128 D37 3.12858 0.00028 -0.00243 -0.00126 -0.00372 3.12486 D38 -0.01374 0.00022 -0.00221 -0.00212 -0.00436 -0.01810 D39 -0.00252 0.00000 -0.00058 -0.00178 -0.00236 -0.00488 D40 3.14139 -0.00006 0.00021 -0.00071 -0.00050 3.14089 D41 3.13982 0.00007 -0.00080 -0.00090 -0.00171 3.13811 D42 0.00054 0.00001 -0.00001 0.00017 0.00016 0.00069 D43 -0.00228 0.00007 0.00042 0.00274 0.00316 0.00088 D44 -3.14119 -0.00001 0.00050 0.00123 0.00174 -3.13945 D45 3.13700 0.00013 -0.00037 0.00167 0.00129 3.13830 D46 -0.00190 0.00005 -0.00029 0.00017 -0.00013 -0.00203 D47 0.00748 -0.00013 0.00058 -0.00122 -0.00064 0.00684 D48 -3.13725 -0.00009 0.00040 -0.00079 -0.00039 -3.13764 D49 -3.13676 -0.00006 0.00050 0.00026 0.00076 -3.13600 D50 0.00169 -0.00001 0.00032 0.00069 0.00101 0.00270 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.802154 0.001800 NO RMS Displacement 0.262097 0.001200 NO Predicted change in Energy=-1.767611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375194 -0.078010 0.545037 2 6 0 -0.282843 -0.426228 1.853907 3 8 0 0.256994 -1.068628 2.722578 4 6 0 -1.708240 0.121017 2.075246 5 6 0 -1.735204 1.177037 3.180710 6 8 0 -2.134876 2.309041 2.948021 7 7 0 -1.289942 0.725675 4.390110 8 6 0 -1.178438 1.388954 5.616697 9 6 0 -1.625390 2.708763 5.814050 10 6 0 -1.477155 3.285233 7.076697 11 6 0 -0.899222 2.585150 8.134726 12 6 0 -0.463053 1.272227 7.927164 13 6 0 -0.602992 0.672306 6.680368 14 1 0 -0.271029 -0.342005 6.516855 15 1 0 -0.014524 0.710401 8.732064 16 1 0 -0.792984 3.048044 9.102387 17 1 0 -1.821772 4.298630 7.222207 18 1 0 -2.080721 3.222738 4.988447 19 1 0 -0.839552 -0.175218 4.320657 20 1 0 -2.131187 0.575497 1.189515 21 1 0 -2.300376 -0.750981 2.356870 22 1 0 -0.264137 -0.380149 -0.284434 23 1 0 0.440507 1.011230 0.478782 24 1 0 1.359341 -0.526826 0.479118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505792 0.000000 3 O 2.395200 1.207763 0.000000 4 C 2.592652 1.542798 2.386721 0.000000 5 C 3.602179 2.537758 3.036733 1.529038 0.000000 6 O 4.215779 3.479771 4.144938 2.393993 1.222830 7 N 4.266518 2.962002 2.897102 2.428823 1.365517 8 C 5.503407 4.272653 4.059076 3.798714 2.507774 9 C 6.287363 5.226216 5.231563 4.547741 3.048396 10 C 7.576622 6.517581 6.397010 5.922853 4.437319 11 C 8.143706 6.992640 6.631612 6.591188 5.217655 12 C 7.551264 6.308857 5.752024 6.092677 4.914901 13 C 6.257963 4.960241 4.408460 4.767876 3.712716 14 H 6.012479 4.663723 3.899144 4.691253 3.947298 15 H 8.234129 6.976601 6.273164 6.894148 5.830611 16 H 9.185047 8.054270 7.664946 7.667196 6.281298 17 H 8.280473 7.315137 7.305846 6.629973 5.107400 18 H 6.055605 5.135432 5.386547 4.271552 2.751761 19 H 3.967413 2.541218 2.134116 2.425747 1.982490 20 H 2.669151 2.204823 3.279762 1.081645 2.117431 21 H 3.300653 2.104490 2.602841 1.091018 2.171494 22 H 1.089979 2.138919 3.128531 2.811528 4.073829 23 H 1.093206 2.116717 3.064981 2.821044 3.472985 24 H 1.083663 2.144046 2.557701 3.518149 4.447241 6 7 8 9 10 6 O 0.000000 7 N 2.302299 0.000000 8 C 2.980463 1.398887 0.000000 9 C 2.938277 2.464298 1.407341 0.000000 10 C 4.293194 3.715392 2.411785 1.395912 0.000000 11 C 5.339005 4.199102 2.801663 2.434777 1.394111 12 C 5.353675 3.673310 2.421499 2.807118 2.409126 13 C 4.353846 2.391658 1.405745 2.437819 2.783636 14 H 4.820637 2.588661 2.151719 3.411072 3.863292 15 H 6.364486 4.525426 3.394207 3.886277 3.392535 16 H 6.342162 5.276923 3.879586 3.408984 2.151225 17 H 4.724951 4.590165 3.384930 2.132874 1.080234 18 H 2.236317 2.686756 2.138124 1.073832 2.174623 19 H 3.119861 1.009596 2.059416 3.341423 4.469565 20 H 2.469319 3.312712 4.601020 5.117908 6.513782 21 H 3.120991 2.708423 4.057652 4.937360 6.264622 22 H 4.602192 4.911872 6.228083 6.970358 8.312201 23 H 3.796584 4.286547 5.400169 5.967799 7.237473 24 H 5.132950 4.887056 6.041957 6.916585 8.130533 11 12 13 14 15 11 C 0.000000 12 C 1.398962 0.000000 13 C 2.421133 1.390679 0.000000 14 H 3.402995 2.152113 1.079705 0.000000 15 H 2.157357 1.079209 2.134761 2.465868 0.000000 16 H 1.077926 2.154885 3.398000 4.295328 2.491528 17 H 2.149372 3.391488 3.863837 4.943462 4.291992 18 H 3.420749 3.880386 3.398673 4.280001 4.959402 19 H 4.708536 3.904322 2.518430 2.274713 4.574439 20 H 7.334331 6.975960 5.700370 5.716865 7.835082 21 H 6.817376 6.204619 4.857930 4.646610 6.928481 22 H 8.948664 8.378559 7.052017 6.801399 9.085639 23 H 7.930043 7.507525 6.297890 6.228632 8.271288 24 H 8.567020 7.875982 6.613937 6.256719 8.457502 16 17 18 19 20 16 H 0.000000 17 H 2.481420 0.000000 18 H 4.314312 2.492846 0.000000 19 H 5.766847 5.422090 3.678661 0.000000 20 H 8.397489 7.095833 4.630585 3.469287 0.000000 21 H 7.887130 7.028452 4.771152 2.514353 1.775074 22 H 10.007227 8.981473 6.639582 4.645424 2.563524 23 H 8.946322 7.835732 5.620003 4.219741 2.703446 24 H 9.579821 8.881090 6.799066 4.440291 3.728748 21 22 23 24 21 H 0.000000 22 H 3.355633 0.000000 23 H 3.760990 1.736363 0.000000 24 H 4.119433 1.800057 1.791611 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.127053 -0.254815 0.992283 2 6 0 2.987673 -0.591381 0.067111 3 8 0 2.476659 -1.684069 0.007188 4 6 0 2.445399 0.560023 -0.804916 5 6 0 1.028130 0.955358 -0.388965 6 8 0 0.782428 2.098604 -0.031288 7 7 0 0.122440 -0.063594 -0.467060 8 6 0 -1.246878 -0.079136 -0.181381 9 6 0 -1.964036 1.076221 0.181170 10 6 0 -3.330754 0.962997 0.441618 11 6 0 -3.991388 -0.261324 0.351340 12 6 0 -3.268391 -1.401741 -0.014471 13 6 0 -1.906762 -1.316128 -0.283960 14 1 0 -1.345757 -2.193133 -0.570141 15 1 0 -3.759217 -2.359690 -0.092671 16 1 0 -5.047380 -0.328376 0.557030 17 1 0 -3.875989 1.853094 0.719740 18 1 0 -1.436863 2.010487 0.229662 19 1 0 0.565357 -0.960004 -0.606903 20 1 0 3.053325 1.453284 -0.755252 21 1 0 2.455874 0.166934 -1.822605 22 1 0 4.945513 0.191058 0.427149 23 1 0 3.787302 0.527341 1.676317 24 1 0 4.447786 -1.132569 1.540921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8743839 0.4075972 0.3540290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 739.9515823407 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.76D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998946 -0.045303 0.006113 -0.004138 Ang= -5.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.091032424 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003254282 0.001458784 0.004160110 2 6 -0.009367433 0.008404101 -0.007205239 3 8 0.004445424 -0.004630544 0.004122843 4 6 0.010425893 -0.006715388 0.000687859 5 6 -0.004595256 0.011084332 0.002237368 6 8 0.000549798 -0.005876044 0.001676303 7 7 -0.001217888 -0.003923600 -0.010269802 8 6 0.000149952 0.007104016 0.007246512 9 6 0.004912651 -0.011400306 0.007306360 10 6 0.000369798 -0.003576506 -0.003283708 11 6 -0.000050600 -0.005490892 -0.007393336 12 6 -0.002934005 0.003789977 -0.004590311 13 6 -0.003089209 0.010257208 -0.000201030 14 1 0.001381469 -0.002995336 0.000267002 15 1 0.001034053 -0.000916060 0.002699030 16 1 0.000451329 0.001415896 0.002920716 17 1 -0.000645259 0.002261350 0.001185654 18 1 -0.000780058 0.004359731 -0.000986690 19 1 0.001503187 -0.004454382 0.004146916 20 1 -0.000077181 0.001318686 -0.003052348 21 1 -0.003739054 0.001049794 0.001835940 22 1 0.000212623 -0.002871419 -0.002050944 23 1 0.002044380 0.001344911 0.000113339 24 1 0.002269670 -0.000998310 -0.001572543 ------------------------------------------------------------------- Cartesian Forces: Max 0.011400306 RMS 0.004555138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007413979 RMS 0.002360049 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.39D-03 DEPred=-1.77D-03 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 2.4000D+00 2.2490D+00 Trust test= 7.89D-01 RLast= 7.50D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00490 0.00541 0.00611 0.01360 Eigenvalues --- 0.01760 0.01966 0.02402 0.02639 0.02824 Eigenvalues --- 0.02838 0.02845 0.02851 0.02863 0.02864 Eigenvalues --- 0.02868 0.02954 0.05027 0.06446 0.07096 Eigenvalues --- 0.07666 0.09519 0.13435 0.15801 0.15903 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16014 0.16183 0.21780 0.21966 0.22014 Eigenvalues --- 0.22054 0.23689 0.24690 0.24958 0.25005 Eigenvalues --- 0.25330 0.25440 0.29820 0.30364 0.30717 Eigenvalues --- 0.32047 0.32107 0.32165 0.32214 0.32343 Eigenvalues --- 0.33166 0.33198 0.33250 0.33286 0.33646 Eigenvalues --- 0.43472 0.44355 0.49549 0.50416 0.50680 Eigenvalues --- 0.56219 0.56568 0.56730 0.57829 1.00062 Eigenvalues --- 1.01304 RFO step: Lambda=-2.46503546D-03 EMin= 2.72303568D-03 Quartic linear search produced a step of -0.07685. Iteration 1 RMS(Cart)= 0.03334215 RMS(Int)= 0.00050593 Iteration 2 RMS(Cart)= 0.00087354 RMS(Int)= 0.00011247 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84553 -0.00026 0.00008 -0.00028 -0.00020 2.84533 R2 2.05976 0.00223 0.00002 0.00882 0.00884 2.06860 R3 2.06586 0.00145 -0.00019 0.00748 0.00728 2.07314 R4 2.04783 0.00257 0.00003 0.01041 0.01044 2.05827 R5 2.28234 0.00741 0.00000 0.00808 0.00808 2.29042 R6 2.91546 -0.00400 -0.00051 -0.01300 -0.01351 2.90195 R7 2.88946 0.00333 -0.00020 0.01222 0.01202 2.90148 R8 2.04401 0.00308 0.00027 0.01085 0.01112 2.05513 R9 2.06172 0.00166 0.00001 0.00693 0.00694 2.06866 R10 2.31081 -0.00594 -0.00031 -0.00571 -0.00602 2.30479 R11 2.58045 0.00070 -0.00002 0.00208 0.00206 2.58251 R12 2.64351 0.00688 0.00083 0.01567 0.01650 2.66001 R13 1.90786 0.00436 -0.00031 0.01174 0.01143 1.91929 R14 2.65949 -0.00650 -0.00046 -0.01359 -0.01405 2.64544 R15 2.65647 -0.00481 -0.00017 -0.01112 -0.01130 2.64518 R16 2.63789 -0.00494 0.00004 -0.01208 -0.01203 2.62586 R17 2.02925 0.00317 -0.00007 0.01261 0.01254 2.04179 R18 2.63449 -0.00435 0.00006 -0.01105 -0.01099 2.62350 R19 2.04135 0.00249 -0.00010 0.01046 0.01036 2.05171 R20 2.64365 -0.00655 -0.00010 -0.01481 -0.01492 2.62874 R21 2.03699 0.00327 -0.00003 0.01307 0.01304 2.05003 R22 2.62800 -0.00398 0.00001 -0.00977 -0.00977 2.61824 R23 2.03941 0.00292 -0.00008 0.01207 0.01199 2.05140 R24 2.04035 0.00320 0.00009 0.01187 0.01196 2.05231 A1 1.91883 0.00036 0.00055 -0.00014 0.00033 1.91916 A2 1.88515 0.00119 0.00041 0.01405 0.01440 1.89955 A3 1.93261 0.00087 -0.00044 0.00247 0.00200 1.93461 A4 1.83912 0.00110 0.00070 0.01708 0.01765 1.85677 A5 1.95152 -0.00200 -0.00066 -0.02073 -0.02143 1.93009 A6 1.93341 -0.00142 -0.00047 -0.01103 -0.01152 1.92189 A7 2.15658 -0.00331 -0.00052 -0.01159 -0.01214 2.14445 A8 2.03356 0.00283 -0.00015 0.01560 0.01543 2.04899 A9 2.09260 0.00050 0.00069 -0.00357 -0.00291 2.08969 A10 1.94442 0.00419 -0.00016 0.02212 0.02200 1.96642 A11 1.97450 -0.00270 -0.00104 -0.01217 -0.01311 1.96139 A12 1.82861 0.00235 0.00099 0.02586 0.02705 1.85566 A13 1.87019 -0.00042 0.00011 -0.00654 -0.00649 1.86371 A14 1.93457 -0.00391 0.00123 -0.03078 -0.02987 1.90470 A15 1.91238 0.00034 -0.00112 0.00052 -0.00079 1.91159 A16 2.10312 -0.00005 -0.00013 0.00178 0.00117 2.10429 A17 1.98918 0.00054 0.00053 -0.00064 -0.00059 1.98859 A18 2.19087 -0.00049 -0.00045 -0.00089 -0.00183 2.18905 A19 2.27293 -0.00468 -0.00046 -0.02222 -0.02263 2.25031 A20 1.96004 0.00634 0.00196 0.03505 0.03704 1.99709 A21 2.03516 -0.00167 -0.00080 -0.01426 -0.01500 2.02017 A22 2.14397 0.00173 0.00031 0.00741 0.00771 2.15168 A23 2.04246 0.00064 -0.00020 0.00473 0.00452 2.04698 A24 2.09669 -0.00237 -0.00010 -0.01215 -0.01224 2.08446 A25 2.07191 0.00222 0.00016 0.01083 0.01097 2.08288 A26 2.06657 0.00198 0.00074 0.01414 0.01483 2.08141 A27 2.14457 -0.00420 -0.00089 -0.02474 -0.02567 2.11889 A28 2.12130 -0.00094 -0.00009 -0.00480 -0.00488 2.11642 A29 2.06620 0.00135 0.00006 0.00896 0.00902 2.07521 A30 2.09569 -0.00041 0.00003 -0.00417 -0.00414 2.09155 A31 2.08052 0.00007 -0.00002 0.00072 0.00068 2.08120 A32 2.10192 0.00001 0.00002 -0.00007 -0.00005 2.10187 A33 2.10074 -0.00008 0.00001 -0.00064 -0.00063 2.10011 A34 2.10192 -0.00048 -0.00012 -0.00196 -0.00209 2.09982 A35 2.10307 -0.00058 0.00004 -0.00528 -0.00523 2.09784 A36 2.07819 0.00107 0.00008 0.00724 0.00732 2.08552 A37 2.09398 0.00150 0.00018 0.00742 0.00759 2.10158 A38 2.08311 0.00010 0.00024 0.00142 0.00167 2.08477 A39 2.10609 -0.00160 -0.00042 -0.00884 -0.00926 2.09683 D1 2.21995 -0.00160 -0.00042 -0.03800 -0.03844 2.18151 D2 -0.95383 -0.00113 0.00392 -0.02201 -0.01815 -0.97198 D3 -2.06504 0.00054 0.00093 -0.01014 -0.00914 -2.07418 D4 1.04437 0.00101 0.00527 0.00585 0.01114 1.05551 D5 0.05480 0.00010 0.00035 -0.01319 -0.01283 0.04198 D6 -3.11897 0.00057 0.00468 0.00280 0.00745 -3.11152 D7 -1.95659 -0.00082 -0.01159 -0.01697 -0.02840 -1.98498 D8 0.15167 -0.00022 -0.01229 -0.01796 -0.03026 0.12141 D9 2.23381 0.00022 -0.01359 -0.00743 -0.02123 2.21258 D10 1.15407 -0.00045 -0.00740 -0.00177 -0.00898 1.14510 D11 -3.02085 0.00015 -0.00811 -0.00276 -0.01084 -3.03169 D12 -0.93872 0.00060 -0.00941 0.00776 -0.00181 -0.94053 D13 2.11860 -0.00092 -0.01951 0.01088 -0.00852 2.11008 D14 -1.02756 -0.00121 -0.02211 0.06904 0.04708 -0.98048 D15 -0.04972 0.00006 -0.01818 0.01641 -0.00167 -0.05139 D16 3.08731 -0.00023 -0.02079 0.07458 0.05394 3.14124 D17 -2.13564 0.00214 -0.01759 0.03735 0.01948 -2.11616 D18 1.00139 0.00185 -0.02020 0.09551 0.07508 1.07648 D19 -3.13390 -0.00053 0.00106 -0.05268 -0.05165 3.09763 D20 0.20281 -0.00054 -0.00444 -0.04312 -0.04745 0.15536 D21 0.00286 -0.00083 -0.00168 0.00891 0.00711 0.00997 D22 -2.94362 -0.00084 -0.00719 0.01847 0.01131 -2.93231 D23 0.07625 -0.00011 -0.00823 0.02806 0.01976 0.09601 D24 -3.07706 -0.00011 -0.00739 0.02598 0.01853 -3.05853 D25 3.01585 0.00060 -0.00237 0.02255 0.02024 3.03609 D26 -0.13747 0.00060 -0.00153 0.02047 0.01902 -0.11845 D27 3.13624 -0.00012 0.00060 -0.00588 -0.00524 3.13100 D28 0.01163 -0.00052 0.00041 -0.02017 -0.01990 -0.00827 D29 0.00672 -0.00013 -0.00027 -0.00385 -0.00410 0.00262 D30 -3.11788 -0.00053 -0.00046 -0.01815 -0.01876 -3.13665 D31 -3.14089 0.00017 -0.00061 0.00817 0.00750 -3.13340 D32 0.00355 0.00010 -0.00059 0.00581 0.00517 0.00872 D33 -0.01069 0.00019 0.00021 0.00628 0.00646 -0.00423 D34 3.13375 0.00012 0.00023 0.00392 0.00413 3.13789 D35 0.00106 0.00000 0.00007 0.00012 0.00023 0.00129 D36 3.14128 -0.00007 0.00012 -0.00253 -0.00236 3.13892 D37 3.12486 0.00049 0.00029 0.01551 0.01564 3.14051 D38 -0.01810 0.00042 0.00034 0.01286 0.01305 -0.00505 D39 -0.00488 0.00005 0.00018 0.00112 0.00128 -0.00360 D40 3.14089 -0.00005 0.00004 -0.00212 -0.00209 3.13880 D41 3.13811 0.00013 0.00013 0.00381 0.00388 -3.14119 D42 0.00069 0.00002 -0.00001 0.00056 0.00051 0.00121 D43 0.00088 0.00001 -0.00024 0.00134 0.00110 0.00198 D44 -3.13945 -0.00002 -0.00013 -0.00062 -0.00076 -3.14020 D45 3.13830 0.00011 -0.00010 0.00459 0.00446 -3.14043 D46 -0.00203 0.00008 0.00001 0.00262 0.00261 0.00058 D47 0.00684 -0.00012 0.00005 -0.00496 -0.00492 0.00193 D48 -3.13764 -0.00005 0.00003 -0.00255 -0.00256 -3.14020 D49 -3.13600 -0.00009 -0.00006 -0.00303 -0.00308 -3.13909 D50 0.00270 -0.00002 -0.00008 -0.00062 -0.00073 0.00198 Item Value Threshold Converged? Maximum Force 0.007414 0.000450 NO RMS Force 0.002360 0.000300 NO Maximum Displacement 0.105155 0.001800 NO RMS Displacement 0.033468 0.001200 NO Predicted change in Energy=-1.279059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394177 -0.080686 0.550905 2 6 0 -0.295826 -0.418509 1.845840 3 8 0 0.222177 -1.090486 2.711377 4 6 0 -1.710909 0.138612 2.058839 5 6 0 -1.776876 1.166866 3.197165 6 8 0 -2.160432 2.304772 2.983654 7 7 0 -1.316880 0.697764 4.395480 8 6 0 -1.189701 1.377472 5.621536 9 6 0 -1.643520 2.686035 5.825139 10 6 0 -1.487006 3.274370 7.074220 11 6 0 -0.888033 2.589867 8.123051 12 6 0 -0.440753 1.288731 7.917981 13 6 0 -0.589909 0.685002 6.679876 14 1 0 -0.240866 -0.331415 6.523222 15 1 0 0.028666 0.738734 8.727657 16 1 0 -0.770406 3.063214 9.092048 17 1 0 -1.839283 4.290438 7.223510 18 1 0 -2.110227 3.216282 5.007558 19 1 0 -0.864281 -0.210076 4.345296 20 1 0 -2.101062 0.628799 1.169896 21 1 0 -2.343872 -0.717916 2.311947 22 1 0 -0.227239 -0.390208 -0.295448 23 1 0 0.496153 1.009171 0.477721 24 1 0 1.374306 -0.552932 0.499309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505685 0.000000 3 O 2.391008 1.212037 0.000000 4 C 2.598720 1.535647 2.381871 0.000000 5 C 3.643151 2.555973 3.054151 1.535397 0.000000 6 O 4.258486 3.491079 4.156770 2.397833 1.219645 7 N 4.279540 2.964672 2.898748 2.434708 1.366606 8 C 5.508738 4.275563 4.068568 3.807787 2.503339 9 C 6.294799 5.223915 5.238172 4.547408 3.038405 10 C 7.572905 6.510930 6.403724 5.919219 4.422347 11 C 8.131010 6.986015 6.638056 6.592454 5.203780 12 C 7.539644 6.309244 5.762715 6.104557 4.907768 13 C 6.254518 4.967104 4.422763 4.786352 3.710844 14 H 6.011216 4.678515 3.914174 4.723629 3.958135 15 H 8.225832 6.985979 6.291194 6.918049 5.833491 16 H 9.175592 8.053269 7.677982 7.674886 6.273657 17 H 8.283642 7.312713 7.318696 6.627818 5.096279 18 H 6.083074 5.147836 5.409326 4.280940 2.754769 19 H 3.999733 2.571743 2.150629 2.462975 2.011716 20 H 2.666971 2.193771 3.275598 1.087530 2.122365 21 H 3.317264 2.121648 2.623539 1.094689 2.158123 22 H 1.094657 2.142573 3.119832 2.832595 4.126039 23 H 1.097061 2.130082 3.077797 2.851128 3.547802 24 H 1.089189 2.149548 2.551394 3.525468 4.490666 6 7 8 9 10 6 O 0.000000 7 N 2.299415 0.000000 8 C 2.959835 1.407619 0.000000 9 C 2.913176 2.470595 1.399908 0.000000 10 C 4.257505 3.720684 2.407676 1.389546 0.000000 11 C 5.302233 4.202231 2.796155 2.420829 1.388295 12 C 5.323271 3.677615 2.417118 2.789103 2.397779 13 C 4.330387 2.397314 1.399767 2.417603 2.768595 14 H 4.812770 2.596979 2.152585 3.399965 3.854628 15 H 6.343358 4.536510 3.397115 3.874635 3.385346 16 H 6.310300 5.286940 3.880978 3.402542 2.151682 17 H 4.692801 4.601953 3.387278 2.137259 1.085717 18 H 2.220260 2.710530 2.146057 1.080470 2.159368 19 H 3.139831 1.015646 2.062764 3.344339 4.469472 20 H 2.470249 3.320255 4.605235 5.110073 6.499012 21 H 3.101852 2.720289 4.083643 4.941648 6.273102 22 H 4.663975 4.937186 6.249938 6.995048 8.326353 23 H 3.875013 4.328152 5.425549 5.998745 7.251058 24 H 5.180041 4.897640 6.044651 6.925507 8.128026 11 12 13 14 15 11 C 0.000000 12 C 1.391067 0.000000 13 C 2.408348 1.385511 0.000000 14 H 3.392959 2.147134 1.086037 0.000000 15 H 2.152342 1.085553 2.139843 2.465238 0.000000 16 H 1.084827 2.153113 3.392204 4.289847 2.484855 17 H 2.146158 3.383552 3.854302 4.940331 4.285591 18 H 3.404769 3.869517 3.393434 4.286946 4.955022 19 H 4.702306 3.897419 2.515295 2.268641 4.571945 20 H 7.325544 6.980601 5.713723 5.748082 7.852871 21 H 6.843232 6.251089 4.911555 4.723013 6.993718 22 H 8.954810 8.385991 7.067018 6.818937 9.097055 23 H 7.928785 7.504226 6.304866 6.236060 8.267594 24 H 8.550837 7.856390 6.602275 6.240623 8.437112 16 17 18 19 20 16 H 0.000000 17 H 2.477905 0.000000 18 H 4.301350 2.477432 0.000000 19 H 5.766706 5.430412 3.705523 0.000000 20 H 8.393898 7.079716 4.628477 3.509488 0.000000 21 H 7.921017 7.032899 4.774811 2.565462 1.782380 22 H 10.017297 9.002326 6.683882 4.687726 2.587822 23 H 8.945943 7.856630 5.673092 4.277321 2.714648 24 H 9.566163 8.888210 6.831783 4.463232 3.731536 21 22 23 24 21 H 0.000000 22 H 3.374320 0.000000 23 H 3.796440 1.754807 0.000000 24 H 4.139773 1.795289 1.792145 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.123836 -0.281555 1.016988 2 6 0 2.992299 -0.574862 0.067946 3 8 0 2.494363 -1.674397 -0.042129 4 6 0 2.455361 0.592023 -0.773654 5 6 0 1.013524 0.971692 -0.407048 6 8 0 0.747758 2.097558 -0.020619 7 7 0 0.127160 -0.064539 -0.497591 8 6 0 -1.246840 -0.082515 -0.192320 9 6 0 -1.967856 1.060778 0.172042 10 6 0 -3.326074 0.951183 0.444199 11 6 0 -3.980832 -0.270324 0.363108 12 6 0 -3.261857 -1.403849 -0.001947 13 6 0 -1.907300 -1.313634 -0.278854 14 1 0 -1.348954 -2.200156 -0.564866 15 1 0 -3.758566 -2.366592 -0.071443 16 1 0 -5.041202 -0.340851 0.581029 17 1 0 -3.877799 1.841977 0.728568 18 1 0 -1.456192 2.010431 0.233481 19 1 0 0.556184 -0.971674 -0.654377 20 1 0 3.054982 1.492558 -0.663135 21 1 0 2.484605 0.258611 -1.815923 22 1 0 4.962830 0.162869 0.472149 23 1 0 3.791778 0.471869 1.741994 24 1 0 4.439675 -1.186181 1.534898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8693856 0.4074964 0.3542169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 739.9715711260 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.63D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005261 0.000079 -0.001207 Ang= -0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.092178198 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793733 0.001554736 0.000298044 2 6 -0.005291576 0.001962295 -0.000550050 3 8 0.002506506 -0.001514982 0.001099628 4 6 0.002290638 -0.002674307 -0.000924782 5 6 0.007711752 0.006143231 -0.000502987 6 8 -0.003444498 -0.003920010 0.001109195 7 7 -0.000974019 -0.002848515 -0.002802549 8 6 -0.000647100 0.002689672 0.001749163 9 6 -0.000783267 -0.001602841 -0.002173098 10 6 -0.000833983 0.002713536 -0.000140371 11 6 0.000522826 0.000342142 0.002343517 12 6 0.001135762 -0.000904715 0.001895757 13 6 0.000145379 -0.001154557 -0.001595534 14 1 -0.000088239 0.000661448 0.000362748 15 1 -0.000577792 0.000587205 -0.001078776 16 1 -0.000141021 -0.000557093 -0.001040065 17 1 0.000277548 -0.001232589 -0.000255378 18 1 0.000841840 0.000027537 0.001687034 19 1 -0.001624746 0.000697517 0.000529001 20 1 0.000135890 -0.000374818 0.000328189 21 1 -0.000569167 0.000916370 -0.000680156 22 1 0.000873185 -0.000333358 0.000287243 23 1 0.000233674 -0.001378119 -0.000085967 24 1 -0.000905860 0.000200215 0.000140195 ------------------------------------------------------------------- Cartesian Forces: Max 0.007711752 RMS 0.001905762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467022 RMS 0.000936187 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.15D-03 DEPred=-1.28D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 3.7823D+00 5.5547D-01 Trust test= 8.96D-01 RLast= 1.85D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00476 0.00539 0.00632 0.01364 Eigenvalues --- 0.01765 0.01992 0.02399 0.02814 0.02826 Eigenvalues --- 0.02838 0.02845 0.02853 0.02863 0.02864 Eigenvalues --- 0.02869 0.03646 0.04906 0.06345 0.06974 Eigenvalues --- 0.07361 0.09585 0.13235 0.14810 0.15891 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16025 0.16167 0.21359 0.22004 0.22015 Eigenvalues --- 0.22328 0.23550 0.24614 0.24853 0.25116 Eigenvalues --- 0.25306 0.25836 0.29091 0.29979 0.30676 Eigenvalues --- 0.32072 0.32131 0.32168 0.32189 0.32493 Eigenvalues --- 0.33165 0.33209 0.33264 0.33568 0.35551 Eigenvalues --- 0.42173 0.44831 0.49615 0.50376 0.50655 Eigenvalues --- 0.56034 0.56523 0.56731 0.59192 0.98691 Eigenvalues --- 1.00525 RFO step: Lambda=-1.16104051D-03 EMin= 2.60762788D-03 Quartic linear search produced a step of -0.07010. Iteration 1 RMS(Cart)= 0.06483058 RMS(Int)= 0.00118014 Iteration 2 RMS(Cart)= 0.00196927 RMS(Int)= 0.00019025 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00019025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84533 -0.00082 0.00001 -0.00306 -0.00305 2.84229 R2 2.06860 -0.00062 -0.00062 0.00017 -0.00045 2.06815 R3 2.07314 -0.00134 -0.00051 -0.00269 -0.00320 2.06995 R4 2.05827 -0.00091 -0.00073 -0.00019 -0.00093 2.05734 R5 2.29042 0.00269 -0.00057 0.00594 0.00538 2.29580 R6 2.90195 -0.00347 0.00095 -0.01580 -0.01485 2.88710 R7 2.90148 0.00110 -0.00084 0.00914 0.00830 2.90978 R8 2.05513 -0.00048 -0.00078 0.00127 0.00049 2.05562 R9 2.06866 -0.00055 -0.00049 -0.00129 -0.00177 2.06689 R10 2.30479 -0.00277 0.00042 -0.00461 -0.00418 2.30061 R11 2.58251 -0.00117 -0.00014 -0.00148 -0.00162 2.58089 R12 2.66001 0.00227 -0.00116 0.00918 0.00803 2.66804 R13 1.91929 -0.00138 -0.00080 0.00216 0.00136 1.92066 R14 2.64544 -0.00066 0.00098 -0.00468 -0.00369 2.64175 R15 2.64518 0.00015 0.00079 -0.00286 -0.00206 2.64311 R16 2.62586 0.00109 0.00084 -0.00139 -0.00055 2.62531 R17 2.04179 -0.00163 -0.00088 -0.00145 -0.00233 2.03946 R18 2.62350 0.00147 0.00077 0.00006 0.00084 2.62433 R19 2.05171 -0.00128 -0.00073 -0.00158 -0.00231 2.04940 R20 2.62874 0.00046 0.00105 -0.00262 -0.00157 2.62717 R21 2.05003 -0.00119 -0.00091 -0.00062 -0.00153 2.04849 R22 2.61824 0.00090 0.00068 -0.00093 -0.00024 2.61799 R23 2.05140 -0.00135 -0.00084 -0.00147 -0.00231 2.04909 R24 2.05231 -0.00070 -0.00084 0.00096 0.00012 2.05244 A1 1.91916 0.00046 -0.00002 0.00284 0.00279 1.92194 A2 1.89955 0.00063 -0.00101 0.00949 0.00847 1.90801 A3 1.93461 -0.00062 -0.00014 -0.00420 -0.00434 1.93027 A4 1.85677 0.00005 -0.00124 0.00758 0.00629 1.86307 A5 1.93009 -0.00036 0.00150 -0.01047 -0.00897 1.92112 A6 1.92189 -0.00011 0.00081 -0.00446 -0.00364 1.91824 A7 2.14445 -0.00144 0.00085 -0.00947 -0.00890 2.13555 A8 2.04899 -0.00073 -0.00108 0.00317 0.00180 2.05079 A9 2.08969 0.00216 0.00020 0.00586 0.00576 2.09545 A10 1.96642 0.00054 -0.00154 0.01434 0.01279 1.97921 A11 1.96139 -0.00013 0.00092 -0.00231 -0.00141 1.95997 A12 1.85566 0.00031 -0.00190 0.01178 0.00992 1.86558 A13 1.86371 -0.00004 0.00045 -0.00177 -0.00136 1.86235 A14 1.90470 -0.00036 0.00209 -0.01831 -0.01625 1.88845 A15 1.91159 -0.00037 0.00006 -0.00492 -0.00491 1.90667 A16 2.10429 0.00019 -0.00008 0.00263 0.00145 2.10573 A17 1.98859 -0.00116 0.00004 -0.00374 -0.00481 1.98378 A18 2.18905 0.00110 0.00013 0.00507 0.00409 2.19314 A19 2.25031 0.00114 0.00159 -0.00433 -0.00277 2.24754 A20 1.99709 -0.00036 -0.00260 0.01046 0.00784 2.00493 A21 2.02017 -0.00069 0.00105 -0.00403 -0.00301 2.01716 A22 2.15168 0.00173 -0.00054 0.00767 0.00712 2.15880 A23 2.04698 -0.00178 -0.00032 -0.00487 -0.00519 2.04179 A24 2.08446 0.00005 0.00086 -0.00279 -0.00193 2.08253 A25 2.08288 0.00014 -0.00077 0.00314 0.00237 2.08525 A26 2.08141 0.00086 -0.00104 0.00952 0.00847 2.08988 A27 2.11889 -0.00100 0.00180 -0.01264 -0.01084 2.10805 A28 2.11642 -0.00006 0.00034 -0.00157 -0.00123 2.11519 A29 2.07521 -0.00009 -0.00063 0.00171 0.00107 2.07629 A30 2.09155 0.00014 0.00029 -0.00013 0.00016 2.09171 A31 2.08120 -0.00035 -0.00005 -0.00036 -0.00041 2.08080 A32 2.10187 0.00021 0.00000 0.00039 0.00039 2.10226 A33 2.10011 0.00013 0.00004 -0.00003 0.00002 2.10012 A34 2.09982 -0.00020 0.00015 -0.00094 -0.00079 2.09903 A35 2.09784 0.00023 0.00037 -0.00017 0.00019 2.09804 A36 2.08552 -0.00003 -0.00051 0.00111 0.00060 2.08611 A37 2.10158 0.00042 -0.00053 0.00253 0.00200 2.10357 A38 2.08477 0.00009 -0.00012 0.00180 0.00169 2.08646 A39 2.09683 -0.00050 0.00065 -0.00433 -0.00368 2.09315 D1 2.18151 -0.00047 0.00269 -0.00982 -0.00724 2.17427 D2 -0.97198 -0.00054 0.00127 -0.05359 -0.05223 -1.02421 D3 -2.07418 0.00020 0.00064 0.00630 0.00686 -2.06731 D4 1.05551 0.00014 -0.00078 -0.03747 -0.03812 1.01739 D5 0.04198 0.00008 0.00090 0.00431 0.00510 0.04708 D6 -3.11152 0.00002 -0.00052 -0.03946 -0.03988 3.13178 D7 -1.98498 -0.00014 0.00199 -0.00441 -0.00231 -1.98729 D8 0.12141 0.00011 0.00212 0.00201 0.00424 0.12565 D9 2.21258 -0.00021 0.00149 0.00222 0.00379 2.21637 D10 1.14510 -0.00023 0.00063 -0.04686 -0.04632 1.09878 D11 -3.03169 0.00002 0.00076 -0.04044 -0.03977 -3.07146 D12 -0.94053 -0.00030 0.00013 -0.04023 -0.04022 -0.98075 D13 2.11008 0.00162 0.00060 0.14245 0.14303 2.25311 D14 -0.98048 -0.00115 -0.00330 0.06211 0.05889 -0.92159 D15 -0.05139 0.00146 0.00012 0.13739 0.13749 0.08610 D16 3.14124 -0.00131 -0.00378 0.05706 0.05334 -3.08860 D17 -2.11616 0.00211 -0.00137 0.15389 0.15244 -1.96372 D18 1.07648 -0.00066 -0.00526 0.07356 0.06829 1.14476 D19 3.09763 0.00134 0.00362 0.03279 0.03647 3.13410 D20 0.15536 0.00086 0.00333 0.01975 0.02310 0.17846 D21 0.00997 -0.00155 -0.00050 -0.05200 -0.05252 -0.04255 D22 -2.93231 -0.00203 -0.00079 -0.06503 -0.06589 -2.99819 D23 0.09601 -0.00002 -0.00139 0.02076 0.01939 0.11540 D24 -3.05853 0.00003 -0.00130 0.02096 0.01968 -3.03885 D25 3.03609 0.00050 -0.00142 0.03531 0.03387 3.06996 D26 -0.11845 0.00055 -0.00133 0.03551 0.03416 -0.08429 D27 3.13100 0.00002 0.00037 -0.00148 -0.00111 3.12989 D28 -0.00827 -0.00011 0.00140 -0.00969 -0.00832 -0.01658 D29 0.00262 -0.00001 0.00029 -0.00167 -0.00138 0.00124 D30 -3.13665 -0.00014 0.00132 -0.00988 -0.00859 3.13795 D31 -3.13340 -0.00005 -0.00053 0.00202 0.00148 -3.13191 D32 0.00872 -0.00001 -0.00036 0.00236 0.00199 0.01072 D33 -0.00423 0.00001 -0.00045 0.00229 0.00183 -0.00240 D34 3.13789 0.00004 -0.00029 0.00263 0.00234 3.14023 D35 0.00129 -0.00002 -0.00002 -0.00066 -0.00068 0.00062 D36 3.13892 0.00002 0.00017 0.00057 0.00074 3.13966 D37 3.14051 0.00011 -0.00110 0.00776 0.00664 -3.13604 D38 -0.00505 0.00016 -0.00092 0.00899 0.00806 0.00301 D39 -0.00360 0.00006 -0.00009 0.00237 0.00228 -0.00132 D40 3.13880 0.00003 0.00015 0.00064 0.00079 3.13959 D41 -3.14119 0.00001 -0.00027 0.00113 0.00085 -3.14035 D42 0.00121 -0.00002 -0.00004 -0.00061 -0.00065 0.00056 D43 0.00198 -0.00006 -0.00008 -0.00174 -0.00182 0.00016 D44 -3.14020 -0.00003 0.00005 -0.00103 -0.00098 -3.14118 D45 -3.14043 -0.00003 -0.00031 -0.00001 -0.00032 -3.14075 D46 0.00058 0.00000 -0.00018 0.00070 0.00051 0.00110 D47 0.00193 0.00003 0.00034 -0.00057 -0.00022 0.00170 D48 -3.14020 -0.00001 0.00018 -0.00091 -0.00073 -3.14093 D49 -3.13909 -0.00001 0.00022 -0.00127 -0.00106 -3.14014 D50 0.00198 -0.00004 0.00005 -0.00162 -0.00157 0.00041 Item Value Threshold Converged? Maximum Force 0.003467 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.179923 0.001800 NO RMS Displacement 0.065069 0.001200 NO Predicted change in Energy=-6.467904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401369 -0.146258 0.569571 2 6 0 -0.331397 -0.447118 1.848153 3 8 0 0.158436 -1.115641 2.736455 4 6 0 -1.709179 0.185406 2.037282 5 6 0 -1.757423 1.215509 3.180747 6 8 0 -2.217935 2.327169 2.995604 7 7 0 -1.285630 0.737082 4.369773 8 6 0 -1.176866 1.402792 5.610081 9 6 0 -1.680991 2.684606 5.849008 10 6 0 -1.537123 3.251863 7.108989 11 6 0 -0.900365 2.568752 8.136845 12 6 0 -0.400654 1.293809 7.896916 13 6 0 -0.537565 0.714142 6.646107 14 1 0 -0.145655 -0.282443 6.464878 15 1 0 0.099021 0.745861 8.688023 16 1 0 -0.793108 3.023600 9.114954 17 1 0 -1.929727 4.247421 7.284639 18 1 0 -2.172523 3.223464 5.053534 19 1 0 -0.818975 -0.164040 4.313073 20 1 0 -2.055306 0.696243 1.141443 21 1 0 -2.401007 -0.626408 2.279400 22 1 0 -0.195662 -0.465089 -0.290463 23 1 0 0.536840 0.936640 0.475693 24 1 0 1.369820 -0.643464 0.557074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504073 0.000000 3 O 2.386233 1.214883 0.000000 4 C 2.592025 1.527789 2.381082 0.000000 5 C 3.651443 2.563919 3.049945 1.539789 0.000000 6 O 4.343298 3.545749 4.191329 2.400909 1.217431 7 N 4.250623 2.944734 2.861055 2.433979 1.365746 8 C 5.504283 4.276575 4.047624 3.811860 2.504753 9 C 6.342119 5.256990 5.245317 4.558075 3.046917 10 C 7.620300 6.543136 6.408514 5.929162 4.430164 11 C 8.144288 6.997631 6.622690 6.598423 5.208524 12 C 7.510461 6.294693 5.722621 6.105416 4.908076 13 C 6.208557 4.940789 4.372402 4.784716 3.707849 14 H 5.922198 4.623394 3.832470 4.718803 3.953122 15 H 8.172916 6.956456 6.236175 6.914915 5.830698 16 H 9.192298 8.066316 7.663158 7.680363 6.278050 17 H 8.356469 7.358583 7.335451 6.639530 5.105303 18 H 6.171375 5.209355 5.443349 4.306072 2.776963 19 H 3.937431 2.528576 2.084850 2.468562 2.016433 20 H 2.659342 2.185994 3.275307 1.087789 2.125354 21 H 3.317736 2.121651 2.645562 1.093750 2.149252 22 H 1.094420 2.142994 3.116221 2.851714 4.160865 23 H 1.095369 2.133604 3.076701 2.836813 3.557910 24 H 1.088699 2.144662 2.537736 3.515434 4.485430 6 7 8 9 10 6 O 0.000000 7 N 2.299110 0.000000 8 C 2.962058 1.411866 0.000000 9 C 2.925403 2.477357 1.397954 0.000000 10 C 4.270655 3.727019 2.407399 1.389255 0.000000 11 C 5.312881 4.206456 2.796507 2.420123 1.388736 12 C 5.328527 3.678840 2.417436 2.787025 2.397158 13 C 4.330320 2.396210 1.398676 2.413611 2.766479 14 H 4.810435 2.593924 2.152694 3.397048 3.852581 15 H 6.346058 4.534823 3.396052 3.871328 3.383838 16 H 6.321518 5.290320 3.880518 3.401420 2.151641 17 H 4.708105 4.608013 3.385685 2.136656 1.084494 18 H 2.245101 2.726940 2.148470 1.079236 2.151612 19 H 3.146257 1.016367 2.065255 3.349172 4.472278 20 H 2.474729 3.319063 4.608643 5.123950 6.512396 21 H 3.044681 2.733648 4.087739 4.921721 6.253975 22 H 4.762828 4.934677 6.266431 7.058320 8.388512 23 H 3.984007 4.304076 5.432866 6.070146 7.325448 24 H 5.257668 4.847060 6.017114 6.956153 8.157909 11 12 13 14 15 11 C 0.000000 12 C 1.390236 0.000000 13 C 2.406970 1.385382 0.000000 14 H 3.390335 2.144837 1.086102 0.000000 15 H 2.150698 1.084330 2.139081 2.461635 0.000000 16 H 1.084015 2.151700 3.390296 4.286259 2.483195 17 H 2.145640 3.381830 3.850961 4.937063 4.283250 18 H 3.399094 3.866252 3.392060 4.288527 4.950549 19 H 4.700639 3.891561 2.508673 2.257797 4.561888 20 H 7.333200 6.980786 5.710094 5.739648 7.848213 21 H 6.838906 6.264594 4.933317 4.766881 7.014536 22 H 8.984448 8.376689 7.044393 6.757995 9.064571 23 H 7.963830 7.488726 6.267204 6.149984 8.226205 24 H 8.539614 7.794927 6.523613 6.109759 8.346107 16 17 18 19 20 16 H 0.000000 17 H 2.477841 0.000000 18 H 4.293933 2.466834 0.000000 19 H 5.763660 5.433688 3.722305 0.000000 20 H 8.401584 7.096865 4.658866 3.511102 0.000000 21 H 7.914082 7.002052 4.750740 2.617715 1.778724 22 H 10.049366 9.088284 6.787614 4.655286 2.618649 23 H 8.986712 7.962849 5.790236 4.216066 2.687049 24 H 9.558396 8.948067 6.907928 4.373580 3.723948 21 22 23 24 21 H 0.000000 22 H 3.390246 0.000000 23 H 3.785158 1.757383 0.000000 24 H 4.145580 1.789096 1.788073 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.132322 -0.354747 0.990732 2 6 0 3.001608 -0.573038 0.023225 3 8 0 2.482492 -1.659871 -0.135685 4 6 0 2.460441 0.649103 -0.716807 5 6 0 1.012570 1.005238 -0.332377 6 8 0 0.718951 2.140094 -0.003702 7 7 0 0.142826 -0.041997 -0.442410 8 6 0 -1.241529 -0.074326 -0.166945 9 6 0 -1.994136 1.057995 0.158180 10 6 0 -3.356026 0.927466 0.399521 11 6 0 -3.984535 -0.308629 0.324451 12 6 0 -3.234019 -1.433030 0.000101 13 6 0 -1.875224 -1.318788 -0.244659 14 1 0 -1.294263 -2.200725 -0.498218 15 1 0 -3.708465 -2.405990 -0.063313 16 1 0 -5.047660 -0.396978 0.516929 17 1 0 -3.931526 1.811068 0.652849 18 1 0 -1.511470 2.021083 0.223326 19 1 0 0.579831 -0.945799 -0.601069 20 1 0 3.059559 1.539098 -0.537217 21 1 0 2.481534 0.409598 -1.783804 22 1 0 4.989949 0.087068 0.473981 23 1 0 3.820593 0.363987 1.756289 24 1 0 4.421769 -1.293667 1.459683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8636812 0.4087472 0.3526068 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 739.9716185181 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.66D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.011505 0.000339 -0.002042 Ang= -1.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.092753718 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219649 -0.001271673 -0.001469818 2 6 -0.000307450 0.004528826 0.003039263 3 8 0.000451178 -0.002007015 -0.001082534 4 6 0.002538209 -0.001008302 -0.002083986 5 6 -0.000528380 -0.000613528 0.002452102 6 8 0.000007415 -0.001016566 -0.000296110 7 7 0.001228087 0.000923679 -0.000165904 8 6 -0.000358374 0.000227373 -0.000519801 9 6 -0.001022041 0.000272720 -0.002372513 10 6 -0.000183263 0.001336250 0.000766399 11 6 0.000173842 0.000935793 0.001880519 12 6 0.000753007 -0.000779340 0.001314933 13 6 0.000742457 -0.002006426 -0.000661428 14 1 -0.000227914 0.000674473 0.000104987 15 1 -0.000203380 0.000149245 -0.000516579 16 1 -0.000101213 -0.000260141 -0.000549896 17 1 0.000080049 -0.000488866 -0.000272342 18 1 0.000239827 -0.000475484 0.000326224 19 1 -0.001576069 0.001052347 -0.000304256 20 1 -0.000010631 -0.000421781 0.000334504 21 1 -0.000930747 0.000452541 -0.000242279 22 1 0.000310419 0.000281669 -0.000008598 23 1 -0.000424337 -0.000504291 0.000134814 24 1 -0.000431040 0.000018498 0.000192297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528826 RMS 0.001123672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001890201 RMS 0.000620793 Search for a local minimum. Step number 7 out of a maximum of 123 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 5 6 7 DE= -5.76D-04 DEPred=-6.47D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 3.7823D+00 9.4380D-01 Trust test= 8.90D-01 RLast= 3.15D-01 DXMaxT set to 2.25D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00459 0.00542 0.01125 0.01356 Eigenvalues --- 0.01706 0.01945 0.02399 0.02814 0.02827 Eigenvalues --- 0.02838 0.02845 0.02853 0.02863 0.02864 Eigenvalues --- 0.02869 0.03499 0.04782 0.06091 0.07061 Eigenvalues --- 0.07313 0.09514 0.12847 0.15073 0.15904 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16072 0.16240 0.20598 0.22008 0.22039 Eigenvalues --- 0.22499 0.23688 0.24411 0.24918 0.25205 Eigenvalues --- 0.25628 0.26276 0.28723 0.30041 0.30753 Eigenvalues --- 0.32078 0.32157 0.32169 0.32185 0.32491 Eigenvalues --- 0.33168 0.33209 0.33292 0.33582 0.35578 Eigenvalues --- 0.42751 0.45311 0.49695 0.50363 0.50608 Eigenvalues --- 0.56013 0.56531 0.56875 0.61265 0.97673 Eigenvalues --- 1.00427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.31364453D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98472 0.01528 Iteration 1 RMS(Cart)= 0.13829203 RMS(Int)= 0.00602822 Iteration 2 RMS(Cart)= 0.01084324 RMS(Int)= 0.00086116 Iteration 3 RMS(Cart)= 0.00007342 RMS(Int)= 0.00086003 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00086003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84229 0.00031 0.00005 -0.00225 -0.00221 2.84008 R2 2.06815 -0.00024 0.00001 0.00033 0.00034 2.06850 R3 2.06995 -0.00056 0.00005 -0.00334 -0.00329 2.06665 R4 2.05734 -0.00039 0.00001 -0.00033 -0.00032 2.05702 R5 2.29580 0.00049 -0.00008 0.00753 0.00745 2.30325 R6 2.88710 -0.00110 0.00023 -0.02023 -0.02000 2.86710 R7 2.90978 0.00086 -0.00013 0.01393 0.01381 2.92359 R8 2.05562 -0.00047 -0.00001 0.00063 0.00062 2.05624 R9 2.06689 0.00020 0.00003 -0.00009 -0.00007 2.06682 R10 2.30061 -0.00088 0.00006 -0.00570 -0.00564 2.29497 R11 2.58089 -0.00153 0.00002 -0.00441 -0.00438 2.57651 R12 2.66804 -0.00065 -0.00012 0.00895 0.00882 2.67686 R13 1.92066 -0.00164 -0.00002 0.00034 0.00032 1.92098 R14 2.64175 0.00012 0.00006 -0.00492 -0.00486 2.63689 R15 2.64311 0.00099 0.00003 -0.00148 -0.00145 2.64166 R16 2.62531 0.00161 0.00001 0.00058 0.00059 2.62590 R17 2.03946 -0.00059 0.00004 -0.00153 -0.00150 2.03796 R18 2.62433 0.00134 -0.00001 0.00173 0.00171 2.62604 R19 2.04940 -0.00052 0.00004 -0.00179 -0.00175 2.04764 R20 2.62717 0.00134 0.00002 -0.00125 -0.00122 2.62594 R21 2.04849 -0.00062 0.00002 -0.00082 -0.00079 2.04770 R22 2.61799 0.00119 0.00000 0.00061 0.00061 2.61861 R23 2.04909 -0.00054 0.00004 -0.00153 -0.00149 2.04760 R24 2.05244 -0.00072 0.00000 0.00020 0.00019 2.05263 A1 1.92194 0.00057 -0.00004 0.00540 0.00531 1.92726 A2 1.90801 -0.00040 -0.00013 0.00817 0.00800 1.91602 A3 1.93027 -0.00034 0.00007 -0.00520 -0.00513 1.92514 A4 1.86307 -0.00016 -0.00010 0.00726 0.00709 1.87016 A5 1.92112 -0.00002 0.00014 -0.01186 -0.01173 1.90939 A6 1.91824 0.00037 0.00006 -0.00321 -0.00315 1.91509 A7 2.13555 -0.00094 0.00014 -0.01072 -0.01548 2.12007 A8 2.05079 -0.00089 -0.00003 0.00517 0.00009 2.05088 A9 2.09545 0.00189 -0.00009 0.01475 0.00943 2.10488 A10 1.97921 0.00189 -0.00020 0.02750 0.02728 2.00649 A11 1.95997 -0.00065 0.00002 -0.00477 -0.00475 1.95523 A12 1.86558 0.00024 -0.00015 0.01861 0.01864 1.88422 A13 1.86235 -0.00042 0.00002 -0.00478 -0.00491 1.85743 A14 1.88845 -0.00094 0.00025 -0.02884 -0.02885 1.85960 A15 1.90667 -0.00020 0.00008 -0.01021 -0.01035 1.89632 A16 2.10573 -0.00126 -0.00002 -0.00306 -0.00326 2.10247 A17 1.98378 0.00135 0.00007 -0.00114 -0.00124 1.98254 A18 2.19314 -0.00008 -0.00006 0.00304 0.00280 2.19594 A19 2.24754 0.00043 0.00004 -0.00448 -0.00449 2.24304 A20 2.00493 -0.00076 -0.00012 0.00867 0.00850 2.01343 A21 2.01716 0.00039 0.00005 -0.00113 -0.00115 2.01601 A22 2.15880 -0.00043 -0.00011 0.00626 0.00614 2.16495 A23 2.04179 -0.00019 0.00008 -0.00414 -0.00406 2.03773 A24 2.08253 0.00062 0.00003 -0.00213 -0.00210 2.08042 A25 2.08525 -0.00038 -0.00004 0.00246 0.00241 2.08766 A26 2.08988 -0.00001 -0.00013 0.00988 0.00973 2.09961 A27 2.10805 0.00040 0.00017 -0.01237 -0.01222 2.09583 A28 2.11519 0.00019 0.00002 -0.00093 -0.00091 2.11428 A29 2.07629 -0.00031 -0.00002 0.00089 0.00088 2.07716 A30 2.09171 0.00012 0.00000 0.00004 0.00003 2.09174 A31 2.08080 -0.00022 0.00001 -0.00083 -0.00082 2.07997 A32 2.10226 0.00010 -0.00001 0.00061 0.00060 2.10287 A33 2.10012 0.00012 0.00000 0.00022 0.00022 2.10034 A34 2.09903 -0.00008 0.00001 -0.00118 -0.00117 2.09787 A35 2.09804 0.00023 0.00000 0.00029 0.00029 2.09833 A36 2.08611 -0.00015 -0.00001 0.00088 0.00087 2.08699 A37 2.10357 -0.00013 -0.00003 0.00262 0.00259 2.10616 A38 2.08646 0.00006 -0.00003 0.00194 0.00192 2.08838 A39 2.09315 0.00007 0.00006 -0.00456 -0.00450 2.08865 D1 2.17427 -0.00063 0.00011 -0.13587 -0.13499 2.03928 D2 -1.02421 0.00075 0.00080 0.05131 0.05128 -0.97292 D3 -2.06731 -0.00074 -0.00010 -0.11912 -0.11839 -2.18570 D4 1.01739 0.00064 0.00058 0.06807 0.06789 1.08528 D5 0.04708 -0.00076 -0.00008 -0.12111 -0.12039 -0.07331 D6 3.13178 0.00062 0.00061 0.06608 0.06588 -3.08552 D7 -1.98729 -0.00081 0.00004 -0.11334 -0.11380 -2.10109 D8 0.12565 -0.00045 -0.00006 -0.10288 -0.10352 0.02213 D9 2.21637 -0.00092 -0.00006 -0.10619 -0.10701 2.10935 D10 1.09878 0.00045 0.00071 0.06849 0.06993 1.16870 D11 -3.07146 0.00080 0.00061 0.07895 0.08020 -2.99126 D12 -0.98075 0.00034 0.00061 0.07564 0.07671 -0.90404 D13 2.25311 -0.00020 -0.00219 0.20043 0.19835 2.45146 D14 -0.92159 -0.00009 -0.00090 0.16452 0.16378 -0.75781 D15 0.08610 -0.00031 -0.00210 0.19191 0.18989 0.27599 D16 -3.08860 -0.00020 -0.00081 0.15600 0.15533 -2.93327 D17 -1.96372 0.00062 -0.00233 0.22105 0.21844 -1.74528 D18 1.14476 0.00073 -0.00104 0.18514 0.18388 1.32864 D19 3.13410 -0.00006 -0.00056 0.00632 0.00583 3.13993 D20 0.17846 -0.00047 -0.00035 -0.01453 -0.01487 0.16359 D21 -0.04255 0.00003 0.00080 -0.03185 -0.03106 -0.07361 D22 -2.99819 -0.00038 0.00101 -0.05270 -0.05175 -3.04995 D23 0.11540 -0.00002 -0.00030 0.03737 0.03709 0.15249 D24 -3.03885 -0.00002 -0.00030 0.03569 0.03541 -3.00343 D25 3.06996 0.00029 -0.00052 0.05920 0.05866 3.12862 D26 -0.08429 0.00028 -0.00052 0.05753 0.05699 -0.02730 D27 3.12989 0.00001 0.00002 -0.00281 -0.00278 3.12711 D28 -0.01658 0.00003 0.00013 -0.01226 -0.01218 -0.02876 D29 0.00124 0.00002 0.00002 -0.00108 -0.00106 0.00018 D30 3.13795 0.00004 0.00013 -0.01053 -0.01045 3.12750 D31 -3.13191 0.00001 -0.00002 0.00433 0.00428 -3.12763 D32 0.01072 0.00002 -0.00003 0.00471 0.00467 0.01538 D33 -0.00240 0.00000 -0.00003 0.00279 0.00276 0.00036 D34 3.14023 0.00001 -0.00004 0.00317 0.00314 -3.13982 D35 0.00062 -0.00003 0.00001 -0.00186 -0.00184 -0.00123 D36 3.13966 0.00002 -0.00001 0.00078 0.00079 3.14045 D37 -3.13604 -0.00005 -0.00010 0.00763 0.00747 -3.12857 D38 0.00301 0.00001 -0.00012 0.01027 0.01010 0.01311 D39 -0.00132 0.00003 -0.00003 0.00308 0.00303 0.00171 D40 3.13959 0.00004 -0.00001 0.00159 0.00157 3.14116 D41 -3.14035 -0.00003 -0.00001 0.00041 0.00038 -3.13997 D42 0.00056 -0.00001 0.00001 -0.00108 -0.00108 -0.00052 D43 0.00016 -0.00001 0.00003 -0.00134 -0.00131 -0.00115 D44 -3.14118 -0.00001 0.00001 -0.00134 -0.00132 3.14069 D45 -3.14075 -0.00002 0.00000 0.00015 0.00015 -3.14060 D46 0.00110 -0.00003 -0.00001 0.00015 0.00014 0.00123 D47 0.00170 0.00000 0.00000 -0.00158 -0.00157 0.00013 D48 -3.14093 -0.00002 0.00001 -0.00196 -0.00195 3.14031 D49 -3.14014 0.00000 0.00002 -0.00158 -0.00156 3.14148 D50 0.00041 -0.00001 0.00002 -0.00196 -0.00194 -0.00153 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.469826 0.001800 NO RMS Displacement 0.138179 0.001200 NO Predicted change in Energy=-5.442978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419963 -0.271725 0.600262 2 6 0 -0.357082 -0.443558 1.875173 3 8 0 -0.015300 -1.247360 2.725246 4 6 0 -1.678088 0.292928 1.995335 5 6 0 -1.764409 1.290810 3.174437 6 8 0 -2.318678 2.362345 3.034869 7 7 0 -1.248878 0.804899 4.339363 8 6 0 -1.164163 1.443760 5.600812 9 6 0 -1.773077 2.662728 5.901536 10 6 0 -1.643807 3.198668 7.177055 11 6 0 -0.918248 2.540724 8.162844 12 6 0 -0.311997 1.327198 7.861559 13 6 0 -0.433495 0.783344 6.592841 14 1 0 0.044936 -0.165150 6.366340 15 1 0 0.258486 0.800045 8.617018 16 1 0 -0.823963 2.968549 9.153931 17 1 0 -2.119769 4.146314 7.399637 18 1 0 -2.330075 3.193712 5.145988 19 1 0 -0.745109 -0.074388 4.259253 20 1 0 -1.913345 0.858361 1.095927 21 1 0 -2.464605 -0.449586 2.157432 22 1 0 -0.196189 -0.544564 -0.262330 23 1 0 0.701018 0.777928 0.476764 24 1 0 1.314272 -0.892085 0.616488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502905 0.000000 3 O 2.378418 1.218827 0.000000 4 C 2.582030 1.517203 2.381202 0.000000 5 C 3.720131 2.583929 3.115038 1.547095 0.000000 6 O 4.512848 3.614671 4.293180 2.402806 1.214447 7 N 4.233796 2.902788 2.887708 2.437377 1.363428 8 C 5.518862 4.253673 4.102547 3.819424 2.504193 9 C 6.443908 5.278792 5.335484 4.569834 3.052753 10 C 7.717317 6.559834 6.499062 5.940937 4.435698 11 C 8.178833 6.982524 6.688226 6.608185 5.211763 12 C 7.471195 6.242950 5.753094 6.111342 4.907131 13 C 6.144312 4.875195 4.388273 4.788171 3.703288 14 H 5.779243 4.517710 3.798995 4.720628 3.947378 15 H 8.089693 6.883164 6.243380 6.917671 5.827062 16 H 9.231033 8.052376 7.730188 7.689862 6.281209 17 H 8.497106 7.395518 7.441132 6.652079 5.111996 18 H 6.343153 5.274530 5.562490 4.332004 2.797861 19 H 3.845068 2.443499 2.064379 2.476024 2.019793 20 H 2.639528 2.173516 3.269759 1.088116 2.128238 21 H 3.282857 2.126349 2.637793 1.093715 2.133906 22 H 1.094601 2.145928 3.074452 2.827449 4.199914 23 H 1.093625 2.137090 3.109755 2.863814 3.690368 24 H 1.088530 2.139834 2.518103 3.501385 4.559212 6 7 8 9 10 6 O 0.000000 7 N 2.296044 0.000000 8 C 2.959859 1.416535 0.000000 9 C 2.933545 2.483283 1.395383 0.000000 10 C 4.279322 3.733443 2.407136 1.389565 0.000000 11 C 5.318755 4.212055 2.797823 2.420565 1.389643 12 C 5.328718 3.681902 2.418833 2.785693 2.396803 13 C 4.325081 2.396555 1.397908 2.409246 2.764046 14 H 4.803499 2.592987 2.153264 3.393834 3.850245 15 H 6.343733 4.535471 3.396440 3.869197 3.383136 16 H 6.328078 5.295469 3.881414 3.401825 2.152472 17 H 4.719461 4.613977 3.384192 2.136710 1.083566 18 H 2.268948 2.743366 2.151406 1.078444 2.143880 19 H 3.148477 1.016536 2.068855 3.353448 4.475950 20 H 2.487119 3.311232 4.604124 5.135104 6.521488 21 H 2.949262 2.795093 4.139175 4.917623 6.259399 22 H 4.881250 4.909663 6.266326 7.125064 8.452919 23 H 4.262962 4.326950 5.493460 6.253141 7.500139 24 H 5.444099 4.827971 6.036746 7.078147 8.278016 11 12 13 14 15 11 C 0.000000 12 C 1.389589 0.000000 13 C 2.405883 1.385707 0.000000 14 H 3.387758 2.142472 1.086205 0.000000 15 H 2.149637 1.083541 2.139254 2.458202 0.000000 16 H 1.083595 2.150899 3.389213 4.283190 2.482415 17 H 2.145707 3.380655 3.847597 4.933799 4.282013 18 H 3.394269 3.864044 3.391205 4.290907 4.947559 19 H 4.701788 3.889555 2.505682 2.252160 4.556529 20 H 7.332249 6.968350 5.693123 5.714866 7.828606 21 H 6.884631 6.350413 5.031737 4.908523 7.120607 22 H 9.001329 8.337535 6.986632 6.643896 8.992081 23 H 8.050173 7.474162 6.220414 6.000579 8.152304 24 H 8.585791 7.749905 6.448144 5.932996 8.245391 16 17 18 19 20 16 H 0.000000 17 H 2.478667 0.000000 18 H 4.287502 2.455731 0.000000 19 H 5.763988 5.437465 3.738836 0.000000 20 H 8.400659 7.112666 4.693669 3.498775 0.000000 21 H 7.957785 6.980109 4.714147 2.741366 1.772402 22 H 10.069858 9.187505 6.912169 4.578984 2.600324 23 H 9.078414 8.199331 6.068376 4.138230 2.687885 24 H 9.610644 9.120813 7.105729 4.263733 3.702896 21 22 23 24 21 H 0.000000 22 H 3.318129 0.000000 23 H 3.788484 1.760747 0.000000 24 H 4.104903 1.781737 1.784530 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.157660 -0.474868 0.945751 2 6 0 2.983292 -0.551110 0.010994 3 8 0 2.548180 -1.621057 -0.378144 4 6 0 2.463887 0.750963 -0.569291 5 6 0 0.987235 1.070952 -0.236713 6 8 0 0.647195 2.207208 0.024392 7 7 0 0.156172 -0.003466 -0.354597 8 6 0 -1.240536 -0.067487 -0.127265 9 6 0 -2.046570 1.048211 0.102127 10 6 0 -3.412037 0.880339 0.297606 11 6 0 -3.992469 -0.381920 0.267462 12 6 0 -3.188284 -1.491996 0.039485 13 6 0 -1.825253 -1.336903 -0.156162 14 1 0 -1.204508 -2.210646 -0.332483 15 1 0 -3.622839 -2.484235 0.013323 16 1 0 -5.058447 -0.500632 0.421653 17 1 0 -4.028629 1.753322 0.476015 18 1 0 -1.612166 2.034530 0.140996 19 1 0 0.618191 -0.897880 -0.495696 20 1 0 3.046767 1.607353 -0.236358 21 1 0 2.530493 0.684832 -1.658971 22 1 0 4.996997 0.036302 0.463705 23 1 0 3.889232 0.109461 1.830354 24 1 0 4.467156 -1.474438 1.245702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8400602 0.4081896 0.3481770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 738.7026703670 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.71D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.019252 0.000378 -0.005664 Ang= -2.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.091619064 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004766102 0.003194671 0.000536195 2 6 -0.007784541 -0.018106101 -0.006190508 3 8 0.002814146 0.007709557 0.002010314 4 6 0.002297620 0.008659272 0.002671686 5 6 -0.002527756 -0.006473848 0.001051601 6 8 0.000194810 0.002868421 -0.000850193 7 7 0.003479676 0.003902739 0.003195967 8 6 0.000198544 -0.002780337 -0.002383714 9 6 -0.001780313 0.002964102 -0.002043782 10 6 0.000681966 -0.000236932 0.001652439 11 6 -0.000420339 0.001620013 0.001267230 12 6 0.000500243 -0.000651829 0.000527371 13 6 0.001552511 -0.002716375 0.000234712 14 1 -0.000536419 0.000610460 -0.000138641 15 1 0.000062405 -0.000157036 -0.000228400 16 1 -0.000117073 -0.000090207 -0.000297728 17 1 -0.000076220 0.000055541 -0.000308240 18 1 -0.000155743 -0.001227009 -0.000860304 19 1 -0.002793543 0.000354063 -0.000089014 20 1 -0.000002381 0.000020158 0.000435315 21 1 0.000852963 -0.001134295 -0.000560801 22 1 -0.001059675 0.000792328 0.001264759 23 1 -0.000114041 0.000647092 -0.001422205 24 1 -0.000032941 0.000175550 0.000525940 ------------------------------------------------------------------- Cartesian Forces: Max 0.018106101 RMS 0.003296804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003483784 RMS 0.001218773 Search for a local minimum. Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 8 7 DE= 1.13D-03 DEPred=-5.44D-04 R=-2.08D+00 Trust test=-2.08D+00 RLast= 5.80D-01 DXMaxT set to 1.12D+00 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75409. Iteration 1 RMS(Cart)= 0.10263611 RMS(Int)= 0.00339278 Iteration 2 RMS(Cart)= 0.00603684 RMS(Int)= 0.00015948 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00015926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84008 0.00163 0.00166 0.00000 0.00166 2.84174 R2 2.06850 -0.00060 -0.00026 0.00000 -0.00026 2.06824 R3 2.06665 0.00076 0.00248 0.00000 0.00248 2.06914 R4 2.05702 -0.00012 0.00024 0.00000 0.00024 2.05726 R5 2.30325 -0.00290 -0.00562 0.00000 -0.00562 2.29763 R6 2.86710 0.00174 0.01508 0.00000 0.01508 2.88218 R7 2.92359 -0.00062 -0.01041 0.00000 -0.01041 2.91317 R8 2.05624 -0.00035 -0.00047 0.00000 -0.00047 2.05578 R9 2.06682 0.00007 0.00005 0.00000 0.00005 2.06687 R10 2.29497 0.00254 0.00425 0.00000 0.00425 2.29922 R11 2.57651 0.00011 0.00330 0.00000 0.00330 2.57981 R12 2.67686 -0.00348 -0.00665 0.00000 -0.00665 2.67021 R13 1.92098 -0.00168 -0.00024 0.00000 -0.00024 1.92073 R14 2.63689 0.00128 0.00366 0.00000 0.00366 2.64056 R15 2.64166 0.00144 0.00109 0.00000 0.00109 2.64276 R16 2.62590 0.00164 -0.00044 0.00000 -0.00044 2.62546 R17 2.03796 0.00008 0.00113 0.00000 0.00113 2.03909 R18 2.62604 0.00074 -0.00129 0.00000 -0.00129 2.62475 R19 2.04764 0.00002 0.00132 0.00000 0.00132 2.04897 R20 2.62594 0.00210 0.00092 0.00000 0.00092 2.62687 R21 2.04770 -0.00032 0.00060 0.00000 0.00060 2.04830 R22 2.61861 0.00103 -0.00046 0.00000 -0.00046 2.61814 R23 2.04760 -0.00005 0.00112 0.00000 0.00112 2.04872 R24 2.05263 -0.00074 -0.00015 0.00000 -0.00015 2.05248 A1 1.92726 -0.00244 -0.00401 0.00000 -0.00400 1.92326 A2 1.91602 0.00184 -0.00604 0.00000 -0.00603 1.90999 A3 1.92514 -0.00020 0.00387 0.00000 0.00387 1.92901 A4 1.87016 -0.00049 -0.00535 0.00000 -0.00533 1.86482 A5 1.90939 0.00136 0.00885 0.00000 0.00885 1.91824 A6 1.91509 -0.00008 0.00238 0.00000 0.00237 1.91747 A7 2.12007 0.00104 0.01167 0.00000 0.01262 2.13268 A8 2.05088 -0.00061 -0.00007 0.00000 0.00087 2.05175 A9 2.10488 0.00008 -0.00711 0.00000 -0.00617 2.09870 A10 2.00649 0.00193 -0.02057 0.00000 -0.02057 1.98592 A11 1.95523 -0.00073 0.00358 0.00000 0.00358 1.95881 A12 1.88422 -0.00123 -0.01406 0.00000 -0.01409 1.87013 A13 1.85743 -0.00025 0.00370 0.00000 0.00373 1.86117 A14 1.85960 -0.00004 0.02175 0.00000 0.02180 1.88140 A15 1.89632 0.00032 0.00780 0.00000 0.00784 1.90417 A16 2.10247 -0.00105 0.00246 0.00000 0.00249 2.10497 A17 1.98254 0.00196 0.00094 0.00000 0.00097 1.98352 A18 2.19594 -0.00084 -0.00211 0.00000 -0.00208 2.19386 A19 2.24304 0.00021 0.00339 0.00000 0.00340 2.24644 A20 2.01343 -0.00069 -0.00641 0.00000 -0.00640 2.00703 A21 2.01601 0.00063 0.00086 0.00000 0.00087 2.01689 A22 2.16495 -0.00227 -0.00463 0.00000 -0.00463 2.16031 A23 2.03773 0.00102 0.00306 0.00000 0.00306 2.04079 A24 2.08042 0.00124 0.00159 0.00000 0.00159 2.08201 A25 2.08766 -0.00099 -0.00182 0.00000 -0.00182 2.08584 A26 2.09961 -0.00096 -0.00734 0.00000 -0.00734 2.09227 A27 2.09583 0.00195 0.00922 0.00000 0.00922 2.10505 A28 2.11428 0.00038 0.00068 0.00000 0.00068 2.11497 A29 2.07716 -0.00051 -0.00066 0.00000 -0.00066 2.07650 A30 2.09174 0.00013 -0.00003 0.00000 -0.00002 2.09171 A31 2.07997 0.00005 0.00062 0.00000 0.00062 2.08059 A32 2.10287 -0.00010 -0.00045 0.00000 -0.00045 2.10241 A33 2.10034 0.00005 -0.00016 0.00000 -0.00016 2.10018 A34 2.09787 0.00013 0.00088 0.00000 0.00088 2.09875 A35 2.09833 0.00022 -0.00022 0.00000 -0.00022 2.09811 A36 2.08699 -0.00035 -0.00066 0.00000 -0.00066 2.08633 A37 2.10616 -0.00082 -0.00195 0.00000 -0.00195 2.10421 A38 2.08838 0.00005 -0.00144 0.00000 -0.00144 2.08693 A39 2.08865 0.00077 0.00339 0.00000 0.00339 2.09205 D1 2.03928 0.00247 0.10180 0.00000 0.10167 2.14095 D2 -0.97292 -0.00201 -0.03867 0.00000 -0.03854 -1.01147 D3 -2.18570 0.00152 0.08928 0.00000 0.08914 -2.09656 D4 1.08528 -0.00295 -0.05119 0.00000 -0.05107 1.03420 D5 -0.07331 0.00249 0.09079 0.00000 0.09066 0.01735 D6 -3.08552 -0.00199 -0.04968 0.00000 -0.04955 -3.13507 D7 -2.10109 0.00137 0.08581 0.00000 0.08593 -2.01517 D8 0.02213 0.00192 0.07807 0.00000 0.07819 0.10032 D9 2.10935 0.00108 0.08070 0.00000 0.08086 2.19021 D10 1.16870 -0.00313 -0.05273 0.00000 -0.05289 1.11582 D11 -2.99126 -0.00259 -0.06048 0.00000 -0.06062 -3.05188 D12 -0.90404 -0.00342 -0.05785 0.00000 -0.05795 -0.96199 D13 2.45146 -0.00102 -0.14957 0.00000 -0.14959 2.30187 D14 -0.75781 0.00000 -0.12351 0.00000 -0.12354 -0.88135 D15 0.27599 -0.00119 -0.14320 0.00000 -0.14321 0.13278 D16 -2.93327 -0.00017 -0.11713 0.00000 -0.11716 -3.05043 D17 -1.74528 -0.00142 -0.16472 0.00000 -0.16467 -1.90995 D18 1.32864 -0.00040 -0.13866 0.00000 -0.13862 1.19002 D19 3.13993 -0.00068 -0.00439 0.00000 -0.00441 3.13552 D20 0.16359 -0.00188 0.01121 0.00000 0.01121 0.17480 D21 -0.07361 0.00040 0.02342 0.00000 0.02343 -0.05018 D22 -3.04995 -0.00080 0.03903 0.00000 0.03904 -3.01091 D23 0.15249 -0.00058 -0.02797 0.00000 -0.02797 0.12452 D24 -3.00343 -0.00057 -0.02670 0.00000 -0.02671 -3.03014 D25 3.12862 0.00051 -0.04424 0.00000 -0.04423 3.08439 D26 -0.02730 0.00052 -0.04297 0.00000 -0.04297 -0.07027 D27 3.12711 0.00006 0.00210 0.00000 0.00210 3.12921 D28 -0.02876 0.00025 0.00918 0.00000 0.00919 -0.01957 D29 0.00018 0.00006 0.00080 0.00000 0.00079 0.00098 D30 3.12750 0.00025 0.00788 0.00000 0.00789 3.13539 D31 -3.12763 -0.00004 -0.00323 0.00000 -0.00323 -3.13085 D32 0.01538 -0.00005 -0.00352 0.00000 -0.00352 0.01187 D33 0.00036 -0.00006 -0.00208 0.00000 -0.00208 -0.00172 D34 -3.13982 -0.00008 -0.00237 0.00000 -0.00237 3.14100 D35 -0.00123 -0.00001 0.00139 0.00000 0.00139 0.00016 D36 3.14045 0.00001 -0.00059 0.00000 -0.00060 3.13985 D37 -3.12857 -0.00018 -0.00563 0.00000 -0.00562 -3.13419 D38 0.01311 -0.00015 -0.00762 0.00000 -0.00761 0.00550 D39 0.00171 -0.00003 -0.00229 0.00000 -0.00228 -0.00058 D40 3.14116 0.00003 -0.00119 0.00000 -0.00119 3.13997 D41 -3.13997 -0.00006 -0.00029 0.00000 -0.00028 -3.14025 D42 -0.00052 0.00001 0.00081 0.00000 0.00082 0.00030 D43 -0.00115 0.00003 0.00099 0.00000 0.00099 -0.00016 D44 3.14069 0.00003 0.00099 0.00000 0.00099 -3.14150 D45 -3.14060 -0.00003 -0.00011 0.00000 -0.00011 -3.14071 D46 0.00123 -0.00004 -0.00010 0.00000 -0.00010 0.00113 D47 0.00013 0.00002 0.00119 0.00000 0.00118 0.00132 D48 3.14031 0.00003 0.00147 0.00000 0.00147 -3.14141 D49 3.14148 0.00002 0.00118 0.00000 0.00118 -3.14053 D50 -0.00153 0.00004 0.00146 0.00000 0.00146 -0.00006 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.352014 0.001800 NO RMS Displacement 0.103937 0.001200 NO Predicted change in Energy=-1.458094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407721 -0.177546 0.577476 2 6 0 -0.338376 -0.445812 1.855265 3 8 0 0.117508 -1.148989 2.736180 4 6 0 -1.703590 0.212219 2.026655 5 6 0 -1.760757 1.234498 3.179115 6 8 0 -2.244935 2.337141 3.005619 7 7 0 -1.277452 0.753814 4.361936 8 6 0 -1.174026 1.412977 5.607494 9 6 0 -1.704533 2.680348 5.862134 10 6 0 -1.563752 3.239862 7.126004 11 6 0 -0.904151 2.561912 8.143117 12 6 0 -0.377651 1.301029 7.887607 13 6 0 -0.511184 0.730191 6.632291 14 1 0 -0.097546 -0.255421 6.439559 15 1 0 0.140241 0.757361 8.669632 16 1 0 -0.799738 3.010104 9.124487 17 1 0 -1.977316 4.224449 7.313581 18 1 0 -2.212794 3.218053 5.076721 19 1 0 -0.801536 -0.142086 4.299063 20 1 0 -2.023275 0.736803 1.128839 21 1 0 -2.419559 -0.583847 2.250122 22 1 0 -0.193734 -0.486356 -0.283188 23 1 0 0.579220 0.899002 0.474884 24 1 0 1.359612 -0.705808 0.573185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503786 0.000000 3 O 2.384938 1.215853 0.000000 4 C 2.590303 1.525186 2.381746 0.000000 5 C 3.669426 2.568889 3.066770 1.541586 0.000000 6 O 4.388179 3.564143 4.219815 2.401399 1.216697 7 N 4.246101 2.933320 2.865249 2.434842 1.365176 8 C 5.507519 4.269969 4.059085 3.813747 2.504623 9 C 6.368421 5.262534 5.268324 4.560983 3.048317 10 C 7.645168 6.547246 6.431111 5.932077 4.431504 11 C 8.152580 6.993110 6.636982 6.600854 5.209330 12 C 7.499400 6.280298 5.725816 6.106913 4.907882 13 C 6.191054 4.922684 4.371069 4.785605 3.706775 14 H 5.884333 4.594562 3.815721 4.719300 3.951788 15 H 8.150373 6.936303 6.232218 6.915638 5.829857 16 H 9.201655 8.062121 7.677880 7.682729 6.278836 17 H 8.392918 7.368221 7.363065 6.642628 5.106909 18 H 6.216140 5.226388 5.475353 4.312451 2.782039 19 H 3.913281 2.505776 2.073908 2.470440 2.017269 20 H 2.655141 2.182925 3.274555 1.087869 2.126088 21 H 3.310036 2.122802 2.644304 1.093741 2.145559 22 H 1.094465 2.143722 3.106853 2.846585 4.171863 23 H 1.094940 2.134470 3.085597 2.844449 3.591785 24 H 1.088658 2.143476 2.533334 3.512628 4.504704 6 7 8 9 10 6 O 0.000000 7 N 2.298379 0.000000 8 C 2.961534 1.413014 0.000000 9 C 2.927372 2.478815 1.397322 0.000000 10 C 4.272761 3.728602 2.407336 1.389331 0.000000 11 C 5.314331 4.207838 2.796832 2.420231 1.388959 12 C 5.328611 3.679598 2.417780 2.786696 2.397071 13 C 4.329080 2.396297 1.398487 2.412537 2.765881 14 H 4.808805 2.593695 2.152834 3.396258 3.852009 15 H 6.345536 4.534988 3.396148 3.870803 3.383665 16 H 6.323134 5.291592 3.880740 3.401520 2.151845 17 H 4.710848 4.609482 3.385319 2.136669 1.084266 18 H 2.250890 2.730981 2.149199 1.079041 2.149719 19 H 3.146898 1.016409 2.066147 3.350333 4.473270 20 H 2.476392 3.318051 4.608339 5.126700 6.514788 21 H 3.022158 2.748363 4.100074 4.920657 6.255188 22 H 4.795395 4.928452 6.266464 7.076405 8.405818 23 H 4.055702 4.310161 5.448095 6.116469 7.369489 24 H 5.307451 4.841409 6.021033 6.987705 8.188639 11 12 13 14 15 11 C 0.000000 12 C 1.390077 0.000000 13 C 2.406703 1.385462 0.000000 14 H 3.389703 2.144257 1.086128 0.000000 15 H 2.150437 1.084136 2.139124 2.460792 0.000000 16 H 1.083911 2.151503 3.390030 4.285506 2.483003 17 H 2.145657 3.381541 3.850135 4.936263 4.282946 18 H 3.397918 3.865722 3.391863 4.289129 4.949827 19 H 4.700946 3.891004 2.507813 2.256141 4.560464 20 H 7.333728 6.979067 5.707403 5.735564 7.845049 21 H 6.849792 6.285171 4.957015 4.801145 7.039994 22 H 8.988840 8.366030 7.028841 6.727400 9.044963 23 H 7.985453 7.485032 6.255489 6.112942 8.207720 24 H 8.550233 7.781147 6.501902 6.061394 8.317463 16 17 18 19 20 16 H 0.000000 17 H 2.478044 0.000000 18 H 4.292362 2.464107 0.000000 19 H 5.763768 5.434741 3.726518 0.000000 20 H 8.402102 7.100481 4.666722 3.509332 0.000000 21 H 7.924467 6.996706 4.742031 2.647887 1.777199 22 H 10.054691 9.115028 6.821134 4.635187 2.614796 23 H 9.009657 8.022610 5.860909 4.196987 2.688298 24 H 9.570556 8.993078 6.959929 4.344020 3.719382 21 22 23 24 21 H 0.000000 22 H 3.373642 0.000000 23 H 3.787214 1.758222 0.000000 24 H 4.136318 1.787293 1.787201 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.138476 -0.386975 0.981411 2 6 0 2.996717 -0.566855 0.019433 3 8 0 2.497136 -1.654001 -0.196968 4 6 0 2.461645 0.677727 -0.681213 5 6 0 1.006313 1.023694 -0.308651 6 8 0 0.700228 2.158772 0.004816 7 7 0 0.146701 -0.030834 -0.421540 8 6 0 -1.240801 -0.072093 -0.157447 9 6 0 -2.007782 1.055894 0.145692 10 6 0 -3.370635 0.915075 0.376005 11 6 0 -3.986253 -0.328289 0.310663 12 6 0 -3.221318 -1.448936 0.008438 13 6 0 -1.861339 -1.323574 -0.224472 14 1 0 -1.269644 -2.203326 -0.460285 15 1 0 -3.685097 -2.427302 -0.046867 16 1 0 -5.050178 -0.424951 0.493919 17 1 0 -3.957192 1.795884 0.612139 18 1 0 -1.537721 2.025323 0.205517 19 1 0 0.590492 -0.931929 -0.576985 20 1 0 3.057533 1.561277 -0.462768 21 1 0 2.493733 0.481316 -1.756696 22 1 0 4.992213 0.071783 0.472955 23 1 0 3.837802 0.299899 1.779341 24 1 0 4.432107 -1.344309 1.408572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8565021 0.4087976 0.3514851 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 739.6581622439 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.67D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005315 0.000109 -0.001453 Ang= -0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.013955 -0.000278 0.004214 Ang= 1.67 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) = -593.092883233 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809569 -0.000105522 -0.000894374 2 6 -0.001741175 -0.001221462 0.000983327 3 8 0.000761660 0.000535753 -0.000542684 4 6 0.002570160 0.001263872 -0.001003493 5 6 -0.001079359 -0.001973838 0.002201391 6 8 0.000108282 -0.000075343 -0.000465733 7 7 0.001737081 0.001720336 0.000667847 8 6 -0.000290587 -0.000515635 -0.000983304 9 6 -0.001163877 0.000943920 -0.002307646 10 6 -0.000001126 0.000945520 0.000993377 11 6 0.000045265 0.001109173 0.001723509 12 6 0.000694522 -0.000742398 0.001118247 13 6 0.000929153 -0.002199107 -0.000427384 14 1 -0.000301800 0.000663930 0.000040167 15 1 -0.000144298 0.000071461 -0.000442861 16 1 -0.000103729 -0.000215864 -0.000488855 17 1 0.000049685 -0.000351906 -0.000284265 18 1 0.000137211 -0.000659832 0.000039030 19 1 -0.001787676 0.000794434 -0.000317942 20 1 -0.000013260 -0.000305125 0.000378527 21 1 -0.000465570 0.000088104 -0.000332754 22 1 -0.000036811 0.000375515 0.000308655 23 1 -0.000373895 -0.000211051 -0.000247147 24 1 -0.000339426 0.000065065 0.000284364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570160 RMS 0.000942285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914009 RMS 0.000561908 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 8 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00445 0.00543 0.01356 0.01597 Eigenvalues --- 0.01931 0.02398 0.02813 0.02827 0.02838 Eigenvalues --- 0.02844 0.02852 0.02863 0.02864 0.02869 Eigenvalues --- 0.03064 0.03540 0.04790 0.06092 0.07059 Eigenvalues --- 0.07348 0.09680 0.13042 0.15165 0.15903 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16008 Eigenvalues --- 0.16177 0.16488 0.20572 0.22008 0.22020 Eigenvalues --- 0.22432 0.23793 0.24164 0.24822 0.25007 Eigenvalues --- 0.25331 0.26164 0.28765 0.30023 0.30721 Eigenvalues --- 0.32081 0.32124 0.32169 0.32205 0.32499 Eigenvalues --- 0.33167 0.33209 0.33281 0.33565 0.35194 Eigenvalues --- 0.42800 0.44677 0.49467 0.50348 0.50567 Eigenvalues --- 0.56038 0.56533 0.56802 0.59144 0.98234 Eigenvalues --- 1.00417 RFO step: Lambda=-2.91835380D-04 EMin= 3.10988745D-03 Quartic linear search produced a step of 0.01073. Iteration 1 RMS(Cart)= 0.03970915 RMS(Int)= 0.00066348 Iteration 2 RMS(Cart)= 0.00099069 RMS(Int)= 0.00003673 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84174 0.00052 -0.00001 0.00180 0.00179 2.84354 R2 2.06824 -0.00033 0.00000 -0.00080 -0.00080 2.06744 R3 2.06914 -0.00024 -0.00001 -0.00125 -0.00126 2.06787 R4 2.05726 -0.00033 0.00000 -0.00085 -0.00085 2.05641 R5 2.29763 -0.00042 0.00002 0.00043 0.00045 2.29808 R6 2.88218 -0.00057 -0.00005 -0.00597 -0.00602 2.87617 R7 2.91317 0.00051 0.00004 0.00298 0.00301 2.91619 R8 2.05578 -0.00045 0.00000 -0.00092 -0.00092 2.05486 R9 2.06687 0.00017 0.00000 0.00110 0.00110 2.06797 R10 2.29922 -0.00004 -0.00001 -0.00134 -0.00136 2.29787 R11 2.57981 -0.00118 -0.00001 -0.00340 -0.00341 2.57640 R12 2.67021 -0.00136 0.00002 -0.00066 -0.00063 2.66958 R13 1.92073 -0.00152 0.00000 -0.00492 -0.00492 1.91581 R14 2.64056 0.00040 -0.00001 -0.00109 -0.00110 2.63946 R15 2.64276 0.00111 0.00000 0.00129 0.00129 2.64404 R16 2.62546 0.00161 0.00000 0.00300 0.00300 2.62845 R17 2.03909 -0.00042 0.00000 -0.00155 -0.00155 2.03754 R18 2.62475 0.00119 0.00000 0.00228 0.00229 2.62704 R19 2.04897 -0.00039 0.00000 -0.00135 -0.00136 2.04761 R20 2.62687 0.00153 0.00000 0.00215 0.00215 2.62901 R21 2.04830 -0.00054 0.00000 -0.00157 -0.00157 2.04672 R22 2.61814 0.00115 0.00000 0.00201 0.00201 2.62015 R23 2.04872 -0.00042 0.00000 -0.00135 -0.00136 2.04736 R24 2.05248 -0.00072 0.00000 -0.00199 -0.00199 2.05050 A1 1.92326 -0.00016 0.00001 -0.00028 -0.00027 1.92299 A2 1.90999 0.00016 0.00002 0.00308 0.00310 1.91309 A3 1.92901 -0.00032 -0.00001 -0.00299 -0.00300 1.92601 A4 1.86482 -0.00025 0.00002 -0.00077 -0.00075 1.86407 A5 1.91824 0.00033 -0.00003 -0.00046 -0.00049 1.91774 A6 1.91747 0.00025 -0.00001 0.00154 0.00154 1.91900 A7 2.13268 -0.00049 -0.00003 -0.00456 -0.00462 2.12806 A8 2.05175 -0.00093 0.00001 -0.00393 -0.00395 2.04780 A9 2.09870 0.00142 0.00003 0.00862 0.00862 2.10732 A10 1.98592 0.00191 0.00007 0.01300 0.01305 1.99897 A11 1.95881 -0.00065 -0.00001 -0.00425 -0.00427 1.95454 A12 1.87013 -0.00014 0.00005 0.00451 0.00454 1.87467 A13 1.86117 -0.00038 -0.00001 -0.00102 -0.00104 1.86012 A14 1.88140 -0.00074 -0.00008 -0.00421 -0.00434 1.87706 A15 1.90417 -0.00007 -0.00003 -0.00901 -0.00905 1.89512 A16 2.10497 -0.00118 -0.00001 -0.00546 -0.00547 2.09950 A17 1.98352 0.00138 0.00000 0.00600 0.00599 1.98951 A18 2.19386 -0.00019 0.00001 -0.00067 -0.00066 2.19320 A19 2.24644 0.00039 -0.00001 0.00292 0.00270 2.24915 A20 2.00703 -0.00080 0.00002 0.00015 -0.00004 2.00699 A21 2.01689 0.00049 0.00000 0.00257 0.00235 2.01924 A22 2.16031 -0.00086 0.00002 -0.00143 -0.00142 2.15889 A23 2.04079 0.00009 -0.00001 -0.00081 -0.00082 2.03997 A24 2.08201 0.00077 -0.00001 0.00225 0.00225 2.08426 A25 2.08584 -0.00053 0.00001 -0.00187 -0.00187 2.08398 A26 2.09227 -0.00024 0.00003 0.00075 0.00078 2.09305 A27 2.10505 0.00077 -0.00003 0.00112 0.00109 2.10613 A28 2.11497 0.00024 0.00000 0.00114 0.00113 2.11610 A29 2.07650 -0.00036 0.00000 -0.00194 -0.00194 2.07456 A30 2.09171 0.00012 0.00000 0.00081 0.00081 2.09252 A31 2.08059 -0.00015 0.00000 -0.00071 -0.00071 2.07988 A32 2.10241 0.00005 0.00000 0.00024 0.00024 2.10265 A33 2.10018 0.00010 0.00000 0.00047 0.00047 2.10065 A34 2.09875 -0.00002 0.00000 -0.00033 -0.00033 2.09842 A35 2.09811 0.00022 0.00000 0.00136 0.00136 2.09947 A36 2.08633 -0.00020 0.00000 -0.00103 -0.00103 2.08530 A37 2.10421 -0.00030 0.00001 -0.00048 -0.00047 2.10373 A38 2.08693 0.00005 0.00001 0.00072 0.00072 2.08765 A39 2.09205 0.00025 -0.00001 -0.00024 -0.00025 2.09180 D1 2.14095 0.00015 -0.00036 -0.01583 -0.01616 2.12479 D2 -1.01147 0.00005 0.00014 -0.00208 -0.00197 -1.01344 D3 -2.09656 -0.00016 -0.00031 -0.01510 -0.01539 -2.11195 D4 1.03420 -0.00025 0.00018 -0.00135 -0.00120 1.03301 D5 0.01735 0.00006 -0.00032 -0.01309 -0.01338 0.00397 D6 -3.13507 -0.00004 0.00018 0.00066 0.00081 -3.13427 D7 -2.01517 -0.00033 -0.00030 -0.06495 -0.06525 -2.08042 D8 0.10032 0.00010 -0.00027 -0.05986 -0.06016 0.04016 D9 2.19021 -0.00045 -0.00028 -0.07053 -0.07086 2.11935 D10 1.11582 -0.00043 0.00018 -0.05156 -0.05133 1.06449 D11 -3.05188 -0.00001 0.00021 -0.04648 -0.04624 -3.09812 D12 -0.96199 -0.00056 0.00020 -0.05714 -0.05694 -1.01893 D13 2.30187 -0.00036 0.00052 0.00570 0.00623 2.30810 D14 -0.88135 -0.00003 0.00043 0.00240 0.00284 -0.87850 D15 0.13278 -0.00051 0.00050 0.00328 0.00378 0.13656 D16 -3.05043 -0.00019 0.00041 -0.00003 0.00039 -3.05005 D17 -1.90995 0.00013 0.00058 0.01638 0.01694 -1.89301 D18 1.19002 0.00045 0.00049 0.01308 0.01355 1.20357 D19 3.13552 -0.00018 0.00002 -0.00093 -0.00092 3.13461 D20 0.17480 -0.00077 -0.00004 -0.04054 -0.04057 0.13423 D21 -0.05018 0.00014 -0.00008 -0.00455 -0.00464 -0.05483 D22 -3.01091 -0.00045 -0.00014 -0.04417 -0.04430 -3.05521 D23 0.12452 -0.00015 0.00010 -0.01252 -0.01244 0.11208 D24 -3.03014 -0.00015 0.00009 -0.01193 -0.01185 -3.04200 D25 3.08439 0.00034 0.00015 0.02707 0.02724 3.11163 D26 -0.07027 0.00033 0.00015 0.02766 0.02783 -0.04244 D27 3.12921 0.00002 -0.00001 0.00118 0.00117 3.13038 D28 -0.01957 0.00008 -0.00003 0.00142 0.00138 -0.01818 D29 0.00098 0.00003 0.00000 0.00060 0.00059 0.00157 D30 3.13539 0.00009 -0.00003 0.00083 0.00081 3.13619 D31 -3.13085 0.00000 0.00001 -0.00040 -0.00039 -3.13125 D32 0.01187 0.00000 0.00001 0.00004 0.00005 0.01192 D33 -0.00172 -0.00002 0.00001 0.00013 0.00014 -0.00158 D34 3.14100 -0.00001 0.00001 0.00057 0.00058 3.14158 D35 0.00016 -0.00003 0.00000 -0.00120 -0.00120 -0.00104 D36 3.13985 0.00002 0.00000 0.00093 0.00094 3.14079 D37 -3.13419 -0.00008 0.00002 -0.00144 -0.00142 -3.13561 D38 0.00550 -0.00003 0.00003 0.00070 0.00072 0.00622 D39 -0.00058 0.00001 0.00001 0.00105 0.00106 0.00048 D40 3.13997 0.00004 0.00000 0.00156 0.00156 3.14154 D41 -3.14025 -0.00004 0.00000 -0.00110 -0.00110 -3.14136 D42 0.00030 -0.00001 0.00000 -0.00059 -0.00059 -0.00030 D43 -0.00016 0.00000 0.00000 -0.00030 -0.00030 -0.00046 D44 -3.14150 0.00000 0.00000 -0.00054 -0.00054 3.14114 D45 -3.14071 -0.00002 0.00000 -0.00081 -0.00081 -3.14152 D46 0.00113 -0.00003 0.00000 -0.00105 -0.00105 0.00008 D47 0.00132 0.00000 0.00000 -0.00029 -0.00029 0.00102 D48 -3.14141 0.00000 -0.00001 -0.00073 -0.00073 3.14104 D49 -3.14053 0.00001 0.00000 -0.00005 -0.00005 -3.14058 D50 -0.00006 0.00000 -0.00001 -0.00049 -0.00049 -0.00056 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.201214 0.001800 NO RMS Displacement 0.039505 0.001200 NO Predicted change in Energy=-1.500927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388369 -0.208476 0.528875 2 6 0 -0.309676 -0.425070 1.844189 3 8 0 0.182443 -1.096708 2.730530 4 6 0 -1.671416 0.229240 2.028660 5 6 0 -1.743210 1.242845 3.190063 6 8 0 -2.242563 2.338166 3.018238 7 7 0 -1.261045 0.765804 4.372744 8 6 0 -1.169651 1.420233 5.621355 9 6 0 -1.702540 2.686484 5.873388 10 6 0 -1.572321 3.242053 7.141867 11 6 0 -0.922674 2.560244 8.164444 12 6 0 -0.393930 1.298959 7.909357 13 6 0 -0.516097 0.732500 6.649734 14 1 0 -0.100943 -0.251397 6.457427 15 1 0 0.116338 0.751653 8.692859 16 1 0 -0.828374 3.004723 9.147606 17 1 0 -1.988330 4.225182 7.327529 18 1 0 -2.203436 3.225795 5.085475 19 1 0 -0.807747 -0.139277 4.316635 20 1 0 -1.993326 0.758261 1.134842 21 1 0 -2.391328 -0.567167 2.240817 22 1 0 -0.239120 -0.562939 -0.294253 23 1 0 0.545431 0.862510 0.368406 24 1 0 1.343543 -0.729718 0.516991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504736 0.000000 3 O 2.382991 1.216091 0.000000 4 C 2.585278 1.522001 2.384859 0.000000 5 C 3.705655 2.578437 3.064770 1.543180 0.000000 6 O 4.427654 3.570703 4.214474 2.398550 1.215979 7 N 4.294778 2.952436 2.872190 2.439474 1.363373 8 C 5.568974 4.290884 4.064483 3.818074 2.504320 9 C 6.427792 5.277906 5.267187 4.562998 3.047291 10 C 7.712465 6.565627 6.431480 5.935633 4.432019 11 C 8.227184 7.016658 6.642439 6.606212 5.210882 12 C 7.573365 6.306000 5.735126 6.112189 4.908710 13 C 6.258466 4.947306 4.381109 4.789817 3.706154 14 H 5.948865 4.621222 3.832051 4.723491 3.950376 15 H 8.224748 6.962072 6.242610 6.919576 5.829233 16 H 9.278342 8.085322 7.682600 7.687224 6.279606 17 H 8.457406 7.383071 7.359834 6.644245 5.106177 18 H 6.266919 5.236514 5.470120 4.313526 2.781454 19 H 3.972732 2.538255 2.100685 2.473167 2.013583 20 H 2.640880 2.176723 3.274309 1.087382 2.126338 21 H 3.284222 2.123860 2.672926 1.094325 2.144124 22 H 1.094041 2.144043 3.100313 2.841645 4.202809 23 H 1.094272 2.137056 3.090295 2.841106 3.652982 24 H 1.088207 2.141821 2.526379 3.506383 4.534795 6 7 8 9 10 6 O 0.000000 7 N 2.295732 0.000000 8 C 2.961412 1.412679 0.000000 9 C 2.926574 2.477067 1.396740 0.000000 10 C 4.274406 3.727833 2.406891 1.390917 0.000000 11 C 5.317411 4.208503 2.797842 2.423441 1.390169 12 C 5.331082 3.680186 2.418967 2.789776 2.398595 13 C 4.329735 2.395984 1.399168 2.414210 2.766886 14 H 4.808367 2.593538 2.153021 3.396669 3.851961 15 H 6.346870 4.534400 3.396307 3.873152 3.385150 16 H 6.325613 5.291433 3.880917 3.403813 2.152387 17 H 4.711205 4.607276 3.383637 2.136303 1.083548 18 H 2.250085 2.729037 2.148472 1.078221 2.151120 19 H 3.143605 1.013804 2.065270 3.347994 4.472125 20 H 2.470911 3.319684 4.609279 5.124102 6.513894 21 H 3.011224 2.756712 4.107346 4.925063 6.261088 22 H 4.837644 4.958907 6.308192 7.123212 8.458799 23 H 4.119719 4.394023 5.553921 6.219734 7.485110 24 H 5.341190 4.887464 6.082185 7.045570 8.256283 11 12 13 14 15 11 C 0.000000 12 C 1.391215 0.000000 13 C 2.408381 1.386525 0.000000 14 H 3.390350 2.144189 1.085075 0.000000 15 H 2.151689 1.083418 2.138856 2.459772 0.000000 16 H 1.083079 2.152123 3.391147 4.285853 2.485075 17 H 2.146641 3.382811 3.850416 4.935490 4.284758 18 H 3.400495 3.867986 3.392718 4.288776 4.951359 19 H 4.701729 3.891968 2.507669 2.257240 4.560595 20 H 7.335444 6.981724 5.709369 5.738504 7.846933 21 H 6.857624 6.293200 4.964289 4.808885 7.046739 22 H 9.042736 8.413670 7.069217 6.760277 9.089703 23 H 8.112697 7.611756 6.371721 6.223726 8.336242 24 H 8.628044 7.860116 6.573194 6.132219 8.399126 16 17 18 19 20 16 H 0.000000 17 H 2.479455 0.000000 18 H 4.294249 2.464113 0.000000 19 H 5.763978 5.432104 3.723274 0.000000 20 H 8.402862 7.097108 4.662657 3.512119 0.000000 21 H 7.931264 7.000261 4.744886 2.645721 1.771537 22 H 10.110595 9.169373 6.866915 4.665096 2.620138 23 H 9.140611 8.133689 5.949128 4.292223 2.653974 24 H 9.651466 9.057364 7.007011 4.406128 3.705471 21 22 23 24 21 H 0.000000 22 H 3.325447 0.000000 23 H 3.764897 1.756855 0.000000 24 H 4.116705 1.786269 1.787247 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.204298 -0.379559 0.921947 2 6 0 3.007625 -0.563721 0.028479 3 8 0 2.493794 -1.652659 -0.142025 4 6 0 2.457744 0.673448 -0.666885 5 6 0 0.998098 1.017512 -0.302939 6 8 0 0.693172 2.155171 -0.000685 7 7 0 0.136874 -0.033682 -0.412798 8 6 0 -1.251247 -0.073243 -0.153538 9 6 0 -2.014283 1.055108 0.155466 10 6 0 -3.379502 0.915196 0.381857 11 6 0 -3.999566 -0.326664 0.305205 12 6 0 -3.236001 -1.447886 -0.003514 13 6 0 -1.874029 -1.323725 -0.231695 14 1 0 -1.284279 -2.202395 -0.471532 15 1 0 -3.700456 -2.424601 -0.067567 16 1 0 -5.063604 -0.421277 0.483903 17 1 0 -3.962928 1.796206 0.621670 18 1 0 -1.541830 2.021973 0.222715 19 1 0 0.575137 -0.928922 -0.597919 20 1 0 3.048986 1.559617 -0.448854 21 1 0 2.493826 0.486612 -1.744539 22 1 0 5.035097 0.051993 0.355852 23 1 0 3.961978 0.330217 1.718771 24 1 0 4.505408 -1.332540 1.352473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8784680 0.4052819 0.3484833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 738.8357002563 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.67D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000877 -0.001102 -0.000199 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093026413 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000866199 0.000088712 -0.000303962 2 6 -0.000097603 -0.002721179 0.000484641 3 8 -0.000538742 0.001205382 -0.000133772 4 6 0.000980032 0.001955398 0.000404778 5 6 -0.001581790 -0.002717794 0.000658974 6 8 0.000087319 0.001609173 -0.000554308 7 7 0.000650728 0.001469262 0.000895567 8 6 -0.000213690 -0.001151972 -0.000940655 9 6 -0.000383429 0.001142807 -0.000233432 10 6 0.000270070 -0.000204848 0.000546735 11 6 -0.000211726 0.000521774 0.000049404 12 6 0.000009931 -0.000150208 -0.000074102 13 6 0.000464044 -0.000716768 0.000372154 14 1 -0.000047276 0.000097140 -0.000143487 15 1 0.000044709 -0.000059284 -0.000018289 16 1 -0.000030724 0.000023027 -0.000032356 17 1 -0.000037044 0.000096464 -0.000043913 18 1 -0.000135090 -0.000368349 -0.000305968 19 1 0.000538182 -0.000215124 -0.000600518 20 1 -0.000097621 0.000140349 0.000219526 21 1 0.000006728 -0.000358594 -0.000250327 22 1 -0.000310311 0.000201763 0.000112449 23 1 -0.000193574 0.000105429 -0.000215691 24 1 -0.000039324 0.000007443 0.000106553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721179 RMS 0.000733503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494820 RMS 0.000356913 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -1.43D-04 DEPred=-1.50D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.8912D+00 5.0437D-01 Trust test= 9.54D-01 RLast= 1.68D-01 DXMaxT set to 1.12D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00476 0.00566 0.01349 0.01720 Eigenvalues --- 0.02250 0.02410 0.02818 0.02826 0.02836 Eigenvalues --- 0.02844 0.02852 0.02863 0.02864 0.02869 Eigenvalues --- 0.03043 0.04091 0.05279 0.06121 0.07098 Eigenvalues --- 0.07348 0.09863 0.13846 0.15155 0.15934 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16038 0.16485 0.20303 0.21946 0.22027 Eigenvalues --- 0.22252 0.23467 0.24691 0.24871 0.25285 Eigenvalues --- 0.25967 0.26434 0.29068 0.30351 0.30725 Eigenvalues --- 0.32071 0.32092 0.32171 0.32201 0.32511 Eigenvalues --- 0.33165 0.33209 0.33262 0.33558 0.35346 Eigenvalues --- 0.42374 0.45264 0.49318 0.50365 0.50731 Eigenvalues --- 0.56071 0.56467 0.56565 0.58440 0.99232 Eigenvalues --- 1.01307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.85219748D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97968 0.02032 Iteration 1 RMS(Cart)= 0.08920858 RMS(Int)= 0.00195247 Iteration 2 RMS(Cart)= 0.00436825 RMS(Int)= 0.00003487 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00003463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84354 0.00047 -0.00004 0.00228 0.00224 2.84578 R2 2.06744 0.00003 0.00002 -0.00029 -0.00028 2.06716 R3 2.06787 0.00011 0.00003 -0.00095 -0.00093 2.06695 R4 2.05641 -0.00004 0.00002 -0.00075 -0.00073 2.05568 R5 2.29808 -0.00098 -0.00001 0.00139 0.00138 2.29946 R6 2.87617 0.00018 0.00012 -0.00804 -0.00792 2.86825 R7 2.91619 -0.00071 -0.00006 0.00451 0.00445 2.92064 R8 2.05486 -0.00008 0.00002 -0.00090 -0.00088 2.05397 R9 2.06797 0.00020 -0.00002 0.00190 0.00187 2.06985 R10 2.29787 0.00149 0.00003 -0.00045 -0.00043 2.29744 R11 2.57640 -0.00028 0.00007 -0.00423 -0.00416 2.57224 R12 2.66958 -0.00111 0.00001 -0.00252 -0.00250 2.66707 R13 1.91581 0.00046 0.00010 -0.00151 -0.00141 1.91440 R14 2.63946 0.00068 0.00002 -0.00016 -0.00014 2.63932 R15 2.64404 0.00044 -0.00003 0.00172 0.00170 2.64574 R16 2.62845 0.00035 -0.00006 0.00292 0.00286 2.63131 R17 2.03754 0.00010 0.00003 -0.00086 -0.00083 2.03671 R18 2.62704 -0.00007 -0.00005 0.00180 0.00175 2.62879 R19 2.04761 0.00009 0.00003 -0.00081 -0.00078 2.04682 R20 2.62901 0.00060 -0.00004 0.00244 0.00240 2.63141 R21 2.04672 -0.00002 0.00003 -0.00123 -0.00119 2.04553 R22 2.62015 0.00014 -0.00004 0.00185 0.00181 2.62196 R23 2.04736 0.00004 0.00003 -0.00090 -0.00087 2.04649 R24 2.05050 -0.00008 0.00004 -0.00179 -0.00175 2.04874 A1 1.92299 -0.00040 0.00001 -0.00284 -0.00284 1.92015 A2 1.91309 0.00016 -0.00006 0.00411 0.00405 1.91713 A3 1.92601 -0.00001 0.00006 -0.00195 -0.00190 1.92411 A4 1.86407 -0.00013 0.00002 -0.00226 -0.00224 1.86183 A5 1.91774 0.00028 0.00001 -0.00005 -0.00005 1.91770 A6 1.91900 0.00010 -0.00003 0.00304 0.00301 1.92201 A7 2.12806 0.00061 0.00009 -0.00468 -0.00458 2.12348 A8 2.04780 0.00008 0.00008 -0.00278 -0.00270 2.04510 A9 2.10732 -0.00069 -0.00018 0.00744 0.00727 2.11459 A10 1.99897 0.00041 -0.00027 0.02181 0.02150 2.02047 A11 1.95454 0.00044 0.00009 0.00016 0.00016 1.95469 A12 1.87467 -0.00072 -0.00009 0.00135 0.00134 1.87601 A13 1.86012 -0.00027 0.00002 -0.00079 -0.00090 1.85922 A14 1.87706 0.00010 0.00009 -0.01515 -0.01509 1.86197 A15 1.89512 0.00002 0.00018 -0.00959 -0.00946 1.88566 A16 2.09950 0.00004 0.00011 -0.00619 -0.00608 2.09342 A17 1.98951 -0.00044 -0.00012 0.00336 0.00323 1.99274 A18 2.19320 0.00043 0.00001 0.00259 0.00260 2.19580 A19 2.24915 0.00022 -0.00005 0.00196 0.00175 2.25090 A20 2.00699 -0.00059 0.00000 -0.00371 -0.00385 2.00313 A21 2.01924 0.00036 -0.00005 0.00559 0.00540 2.02464 A22 2.15889 -0.00050 0.00003 -0.00259 -0.00256 2.15633 A23 2.03997 0.00025 0.00002 -0.00010 -0.00008 2.03989 A24 2.08426 0.00026 -0.00005 0.00269 0.00265 2.08691 A25 2.08398 -0.00022 0.00004 -0.00199 -0.00195 2.08203 A26 2.09305 -0.00035 -0.00002 -0.00075 -0.00077 2.09228 A27 2.10613 0.00056 -0.00002 0.00274 0.00272 2.10885 A28 2.11610 0.00004 -0.00002 0.00089 0.00086 2.11696 A29 2.07456 -0.00008 0.00004 -0.00171 -0.00167 2.07289 A30 2.09252 0.00003 -0.00002 0.00082 0.00081 2.09333 A31 2.07988 0.00010 0.00001 -0.00039 -0.00037 2.07951 A32 2.10265 -0.00009 0.00000 -0.00010 -0.00010 2.10255 A33 2.10065 -0.00001 -0.00001 0.00048 0.00047 2.10113 A34 2.09842 0.00013 0.00001 0.00017 0.00017 2.09859 A35 2.09947 0.00001 -0.00003 0.00120 0.00117 2.10064 A36 2.08530 -0.00014 0.00002 -0.00137 -0.00135 2.08395 A37 2.10373 -0.00031 0.00001 -0.00137 -0.00136 2.10237 A38 2.08765 -0.00001 -0.00001 0.00017 0.00016 2.08781 A39 2.09180 0.00032 0.00001 0.00120 0.00120 2.09300 D1 2.12479 0.00028 0.00033 -0.01986 -0.01953 2.10527 D2 -1.01344 -0.00002 0.00004 -0.01682 -0.01678 -1.03022 D3 -2.11195 -0.00002 0.00031 -0.02184 -0.02153 -2.13347 D4 1.03301 -0.00032 0.00002 -0.01879 -0.01878 1.01423 D5 0.00397 0.00020 0.00027 -0.01664 -0.01636 -0.01240 D6 -3.13427 -0.00010 -0.00002 -0.01359 -0.01361 3.13531 D7 -2.08042 -0.00014 0.00133 -0.08952 -0.08821 -2.16863 D8 0.04016 0.00016 0.00122 -0.07402 -0.07277 -0.03261 D9 2.11935 -0.00002 0.00144 -0.08482 -0.08342 2.03593 D10 1.06449 -0.00044 0.00104 -0.08649 -0.08545 0.97904 D11 -3.09812 -0.00014 0.00094 -0.07099 -0.07001 3.11506 D12 -1.01893 -0.00032 0.00116 -0.08179 -0.08066 -1.09958 D13 2.30810 0.00039 -0.00013 0.12471 0.12464 2.43274 D14 -0.87850 0.00106 -0.00006 0.11943 0.11944 -0.75906 D15 0.13656 -0.00026 -0.00008 0.11041 0.11033 0.24689 D16 -3.05005 0.00042 -0.00001 0.10512 0.10513 -2.94492 D17 -1.89301 -0.00019 -0.00034 0.12929 0.12887 -1.76413 D18 1.20357 0.00048 -0.00028 0.12401 0.12367 1.32724 D19 3.13461 -0.00002 0.00002 0.01086 0.01086 -3.13772 D20 0.13423 0.00007 0.00082 -0.02402 -0.02315 0.11108 D21 -0.05483 0.00068 0.00009 0.00499 0.00504 -0.04979 D22 -3.05521 0.00077 0.00090 -0.02989 -0.02897 -3.08418 D23 0.11208 0.00012 0.00025 0.01443 0.01464 0.12672 D24 -3.04200 0.00017 0.00024 0.01466 0.01486 -3.02714 D25 3.11163 -0.00003 -0.00055 0.04888 0.04837 -3.12318 D26 -0.04244 0.00001 -0.00057 0.04911 0.04859 0.00615 D27 3.13038 0.00005 -0.00002 0.00098 0.00096 3.13134 D28 -0.01818 0.00012 -0.00003 0.00101 0.00098 -0.01721 D29 0.00157 0.00000 -0.00001 0.00077 0.00075 0.00232 D30 3.13619 0.00007 -0.00002 0.00079 0.00077 3.13697 D31 -3.13125 -0.00003 0.00001 0.00033 0.00033 -3.13091 D32 0.01192 -0.00001 0.00000 0.00126 0.00126 0.01318 D33 -0.00158 0.00000 0.00000 0.00051 0.00050 -0.00107 D34 3.14158 0.00002 -0.00001 0.00145 0.00143 -3.14017 D35 -0.00104 0.00000 0.00002 -0.00157 -0.00155 -0.00259 D36 3.14079 0.00000 -0.00002 0.00073 0.00071 3.14150 D37 -3.13561 -0.00007 0.00003 -0.00158 -0.00155 -3.13716 D38 0.00622 -0.00006 -0.00001 0.00072 0.00071 0.00693 D39 0.00048 -0.00001 -0.00002 0.00108 0.00106 0.00154 D40 3.14154 0.00000 -0.00003 0.00170 0.00167 -3.13998 D41 -3.14136 -0.00001 0.00002 -0.00125 -0.00123 3.14060 D42 -0.00030 0.00000 0.00001 -0.00063 -0.00062 -0.00092 D43 -0.00046 0.00001 0.00001 0.00022 0.00023 -0.00024 D44 3.14114 -0.00001 0.00001 -0.00068 -0.00067 3.14047 D45 -3.14152 0.00000 0.00002 -0.00040 -0.00038 3.14128 D46 0.00008 -0.00002 0.00002 -0.00130 -0.00127 -0.00119 D47 0.00102 -0.00001 0.00001 -0.00101 -0.00100 0.00002 D48 3.14104 -0.00003 0.00001 -0.00195 -0.00194 3.13911 D49 -3.14058 0.00001 0.00000 -0.00012 -0.00012 -3.14070 D50 -0.00056 -0.00001 0.00001 -0.00106 -0.00105 -0.00161 Item Value Threshold Converged? Maximum Force 0.001495 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.273646 0.001800 NO RMS Displacement 0.088612 0.001200 NO Predicted change in Energy=-1.468549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387688 -0.308277 0.540901 2 6 0 -0.330429 -0.428098 1.859138 3 8 0 0.118736 -1.094229 2.773020 4 6 0 -1.647799 0.312337 2.000704 5 6 0 -1.739889 1.298830 3.186888 6 8 0 -2.283994 2.375996 3.039509 7 7 0 -1.229590 0.817298 4.353295 8 6 0 -1.156997 1.443743 5.615919 9 6 0 -1.757865 2.671131 5.904283 10 6 0 -1.639961 3.202992 7.185721 11 6 0 -0.938510 2.534447 8.183802 12 6 0 -0.342714 1.310508 7.890524 13 6 0 -0.450012 0.768212 6.617923 14 1 0 0.017860 -0.183953 6.394645 15 1 0 0.208891 0.773766 8.652386 16 1 0 -0.856526 2.959549 9.175900 17 1 0 -2.109199 4.155392 7.400026 18 1 0 -2.299682 3.197470 5.135510 19 1 0 -0.765426 -0.079777 4.275225 20 1 0 -1.893983 0.879708 1.106909 21 1 0 -2.431840 -0.437115 2.153413 22 1 0 -0.250702 -0.675398 -0.267978 23 1 0 0.594147 0.743890 0.324856 24 1 0 1.316194 -0.874526 0.565257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505921 0.000000 3 O 2.381683 1.216824 0.000000 4 C 2.580580 1.517810 2.386534 0.000000 5 C 3.756411 2.594567 3.058186 1.545536 0.000000 6 O 4.537207 3.615610 4.229254 2.396362 1.215754 7 N 4.291487 2.929219 2.822975 2.442247 1.361170 8 C 5.586719 4.277897 4.018814 3.819784 2.502190 9 C 6.499703 5.292069 5.244461 4.562232 3.044302 10 C 7.784215 6.578159 6.405549 5.936359 4.430179 11 C 8.261587 7.010550 6.600122 6.608447 5.209425 12 C 7.561145 6.276983 5.673142 6.114702 4.906774 13 C 6.228224 4.908309 4.309923 4.791788 3.703693 14 H 5.866733 4.555408 3.735632 4.725193 3.946902 15 H 8.185291 6.919795 6.169642 6.921351 5.826243 16 H 9.316114 8.080096 7.640754 7.688777 6.277467 17 H 8.556073 7.407688 7.343800 6.643391 5.103613 18 H 6.373590 5.268521 5.463404 4.309983 2.777649 19 H 3.914979 2.479522 2.016798 2.470989 2.008635 20 H 2.633951 2.172765 3.274659 1.086916 2.127374 21 H 3.250621 2.121935 2.705763 1.095316 2.135502 22 H 1.093894 2.142927 3.091856 2.841552 4.248688 23 H 1.093780 2.140659 3.098097 2.832141 3.734556 24 H 1.087821 2.141213 2.521189 3.500629 4.575594 6 7 8 9 10 6 O 0.000000 7 N 2.295069 0.000000 8 C 2.962618 1.411354 0.000000 9 C 2.927601 2.474133 1.396667 0.000000 10 C 4.276655 3.725933 2.406760 1.392430 0.000000 11 C 5.319698 4.207863 2.798463 2.426155 1.391097 12 C 5.332559 3.679918 2.419636 2.792687 2.400228 13 C 4.330532 2.395557 1.400065 2.416788 2.768850 14 H 4.807162 2.593404 2.153159 3.397817 3.852995 15 H 6.347126 4.533576 3.396270 3.875589 3.386812 16 H 6.327203 5.290174 3.880905 3.405742 2.152637 17 H 4.712845 4.604253 3.382716 2.136284 1.083133 18 H 2.251285 2.724367 2.147576 1.077781 2.153748 19 H 3.140679 1.013059 2.066857 3.347576 4.473519 20 H 2.475062 3.314263 4.603527 5.122746 6.512614 21 H 2.953069 2.803290 4.141473 4.917770 6.261116 22 H 4.938092 4.954041 6.319206 7.181059 8.516430 23 H 4.279814 4.422638 5.617085 6.354229 7.622984 24 H 5.445105 4.867496 6.082781 7.108215 8.318386 11 12 13 14 15 11 C 0.000000 12 C 1.392484 0.000000 13 C 2.410434 1.387484 0.000000 14 H 3.391965 2.145013 1.084147 0.000000 15 H 2.153160 1.082956 2.138510 2.459901 0.000000 16 H 1.082448 2.153029 3.392707 4.287369 2.487334 17 H 2.147622 3.384439 3.851958 4.936100 4.286881 18 H 3.403597 3.870459 3.394131 4.288408 4.953352 19 H 4.705433 3.896404 2.511335 2.261931 4.564796 20 H 7.330314 6.972049 5.698137 5.722471 7.833743 21 H 6.886639 6.350833 5.031133 4.904403 7.118732 22 H 9.066905 8.397228 7.038421 6.686119 9.048989 23 H 8.204764 7.644481 6.379150 6.167280 8.336490 24 H 8.645635 7.822141 6.515584 6.012015 8.327343 16 17 18 19 20 16 H 0.000000 17 H 2.480517 0.000000 18 H 4.296983 2.466157 0.000000 19 H 5.767358 5.432013 3.719460 0.000000 20 H 8.397064 7.097869 4.665431 3.497497 0.000000 21 H 7.958283 6.980126 4.703252 2.721528 1.765923 22 H 10.137391 9.251422 6.956659 4.610900 2.647459 23 H 9.238754 8.306891 6.126719 4.258202 2.611675 24 H 9.672850 9.151364 7.109355 4.327659 3.698102 21 22 23 24 21 H 0.000000 22 H 3.267610 0.000000 23 H 3.727599 1.754879 0.000000 24 H 4.094060 1.785804 1.788411 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.239933 -0.470071 0.851736 2 6 0 3.002670 -0.558692 -0.002153 3 8 0 2.459792 -1.623248 -0.231635 4 6 0 2.461354 0.738459 -0.574977 5 6 0 0.986263 1.056514 -0.240871 6 8 0 0.658590 2.193833 0.036968 7 7 0 0.146957 -0.009188 -0.353251 8 6 0 -1.245290 -0.069903 -0.129908 9 6 0 -2.036390 1.053316 0.121529 10 6 0 -3.405509 0.892240 0.317564 11 6 0 -4.000098 -0.364275 0.264779 12 6 0 -3.206290 -1.480168 0.012462 13 6 0 -1.840286 -1.336114 -0.183481 14 1 0 -1.226799 -2.208725 -0.377280 15 1 0 -3.648516 -2.467723 -0.031857 16 1 0 -5.066064 -0.473914 0.417710 17 1 0 -4.010968 1.769039 0.512034 18 1 0 -1.582889 2.029933 0.168088 19 1 0 0.605593 -0.892734 -0.541100 20 1 0 3.043278 1.598923 -0.255052 21 1 0 2.528917 0.669959 -1.666059 22 1 0 5.060662 -0.030748 0.277276 23 1 0 4.058695 0.196230 1.700000 24 1 0 4.524188 -1.458441 1.206245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8765921 0.4070551 0.3469118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 738.9955556007 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.71D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011878 -0.000220 -0.001910 Ang= -1.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093177491 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298249 -0.000267717 0.000091173 2 6 0.001303511 -0.002358752 -0.000542673 3 8 -0.000376966 0.000925246 -0.000416641 4 6 -0.000434678 0.002422019 0.001884938 5 6 -0.001383478 -0.003343777 0.000194110 6 8 -0.000042843 0.002241825 -0.000863609 7 7 -0.000069725 0.001813771 0.001067468 8 6 -0.000103832 -0.001036558 -0.000653954 9 6 0.000384016 0.000918672 0.001703790 10 6 0.000320162 -0.001000266 -0.000152308 11 6 -0.000293189 -0.000146803 -0.001329338 12 6 -0.000525399 0.000331960 -0.000953435 13 6 -0.000177121 0.000856289 0.000931449 14 1 0.000132464 -0.000386948 -0.000223923 15 1 0.000147071 -0.000099993 0.000318162 16 1 0.000042137 0.000176993 0.000327053 17 1 -0.000077727 0.000360505 0.000180337 18 1 -0.000221672 -0.000024641 -0.000399857 19 1 0.001204413 -0.001323080 -0.000314355 20 1 -0.000123323 0.000326498 -0.000241572 21 1 0.000189365 -0.000573191 -0.000429945 22 1 -0.000382690 0.000021597 -0.000120663 23 1 0.000024374 0.000239673 0.000048014 24 1 0.000166882 -0.000073320 -0.000104219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343777 RMS 0.000900198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111883 RMS 0.000510230 Search for a local minimum. Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -1.51D-04 DEPred=-1.47D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 1.8912D+00 1.0960D+00 Trust test= 1.03D+00 RLast= 3.65D-01 DXMaxT set to 1.12D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00515 0.00573 0.01353 0.01689 Eigenvalues --- 0.02203 0.02407 0.02813 0.02825 0.02836 Eigenvalues --- 0.02845 0.02853 0.02863 0.02865 0.02869 Eigenvalues --- 0.02998 0.04071 0.04962 0.06046 0.07074 Eigenvalues --- 0.07261 0.10080 0.13869 0.14886 0.15939 Eigenvalues --- 0.15994 0.16000 0.16000 0.16005 0.16009 Eigenvalues --- 0.16081 0.16399 0.19982 0.21964 0.22068 Eigenvalues --- 0.22310 0.23377 0.24623 0.24985 0.25512 Eigenvalues --- 0.25922 0.26443 0.29584 0.30450 0.30980 Eigenvalues --- 0.32087 0.32164 0.32173 0.32261 0.32514 Eigenvalues --- 0.33169 0.33209 0.33309 0.33610 0.36356 Eigenvalues --- 0.42397 0.46714 0.49774 0.50393 0.51491 Eigenvalues --- 0.55986 0.56516 0.56780 0.62801 0.99232 Eigenvalues --- 1.02733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.93519855D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04604 0.15581 -0.20185 Iteration 1 RMS(Cart)= 0.04458773 RMS(Int)= 0.00053048 Iteration 2 RMS(Cart)= 0.00107446 RMS(Int)= 0.00003072 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00003072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84578 0.00012 0.00047 0.00095 0.00141 2.84719 R2 2.06716 0.00031 -0.00017 0.00058 0.00041 2.06757 R3 2.06695 0.00023 -0.00030 0.00010 -0.00020 2.06675 R4 2.05568 0.00018 -0.00021 -0.00002 -0.00022 2.05546 R5 2.29946 -0.00096 0.00015 -0.00076 -0.00060 2.29886 R6 2.86825 0.00172 -0.00158 0.00260 0.00102 2.86927 R7 2.92064 -0.00052 0.00081 -0.00084 -0.00003 2.92061 R8 2.05397 0.00040 -0.00023 0.00063 0.00040 2.05437 R9 2.06985 0.00019 0.00031 0.00119 0.00150 2.07135 R10 2.29744 0.00211 -0.00029 0.00178 0.00148 2.29892 R11 2.57224 0.00058 -0.00088 -0.00044 -0.00132 2.57092 R12 2.66707 -0.00027 -0.00024 -0.00112 -0.00136 2.66571 R13 1.91440 0.00175 -0.00106 0.00222 0.00116 1.91557 R14 2.63932 0.00068 -0.00023 0.00122 0.00099 2.64031 R15 2.64574 -0.00028 0.00034 0.00034 0.00068 2.64642 R16 2.63131 -0.00091 0.00074 -0.00024 0.00050 2.63181 R17 2.03671 0.00038 -0.00035 0.00030 -0.00005 2.03666 R18 2.62879 -0.00106 0.00054 -0.00096 -0.00042 2.62837 R19 2.04682 0.00038 -0.00031 0.00053 0.00022 2.04705 R20 2.63141 -0.00044 0.00054 0.00015 0.00070 2.63211 R21 2.04553 0.00037 -0.00037 0.00037 0.00000 2.04553 R22 2.62196 -0.00075 0.00049 -0.00041 0.00008 2.62204 R23 2.04649 0.00035 -0.00031 0.00041 0.00009 2.04658 R24 2.04874 0.00045 -0.00048 0.00042 -0.00006 2.04868 A1 1.92015 -0.00030 -0.00018 -0.00232 -0.00250 1.91765 A2 1.91713 -0.00016 0.00081 -0.00005 0.00077 1.91790 A3 1.92411 0.00028 -0.00069 0.00086 0.00017 1.92427 A4 1.86183 0.00008 -0.00025 -0.00096 -0.00121 1.86062 A5 1.91770 0.00010 -0.00010 0.00114 0.00104 1.91873 A6 1.92201 -0.00001 0.00045 0.00125 0.00170 1.92371 A7 2.12348 0.00035 -0.00114 -0.00009 -0.00124 2.12224 A8 2.04510 -0.00004 -0.00092 -0.00187 -0.00280 2.04230 A9 2.11459 -0.00031 0.00207 0.00194 0.00400 2.11860 A10 2.02047 0.00210 0.00362 0.01467 0.01825 2.03873 A11 1.95469 -0.00047 -0.00085 -0.00158 -0.00250 1.95219 A12 1.87601 -0.00106 0.00098 -0.00620 -0.00525 1.87076 A13 1.85922 -0.00079 -0.00025 -0.00275 -0.00306 1.85617 A14 1.86197 -0.00003 -0.00157 0.00041 -0.00120 1.86077 A15 1.88566 0.00020 -0.00226 -0.00562 -0.00793 1.87774 A16 2.09342 -0.00108 -0.00138 -0.00568 -0.00707 2.08634 A17 1.99274 0.00137 0.00136 0.00601 0.00736 2.00010 A18 2.19580 -0.00026 -0.00001 0.00009 0.00006 2.19586 A19 2.25090 -0.00046 0.00063 0.00009 0.00055 2.25145 A20 2.00313 0.00015 -0.00019 -0.00172 -0.00207 2.00106 A21 2.02464 0.00030 0.00072 0.00241 0.00297 2.02760 A22 2.15633 0.00006 -0.00040 -0.00008 -0.00049 2.15584 A23 2.03989 0.00032 -0.00017 0.00037 0.00020 2.04009 A24 2.08691 -0.00038 0.00058 -0.00026 0.00031 2.08722 A25 2.08203 0.00020 -0.00047 0.00032 -0.00015 2.08188 A26 2.09228 -0.00033 0.00012 -0.00199 -0.00187 2.09041 A27 2.10885 0.00014 0.00034 0.00168 0.00202 2.11088 A28 2.11696 -0.00014 0.00027 -0.00038 -0.00011 2.11685 A29 2.07289 0.00021 -0.00047 0.00045 -0.00001 2.07288 A30 2.09333 -0.00006 0.00020 -0.00007 0.00013 2.09346 A31 2.07951 0.00027 -0.00016 0.00037 0.00021 2.07972 A32 2.10255 -0.00015 0.00004 -0.00032 -0.00028 2.10227 A33 2.10113 -0.00012 0.00012 -0.00005 0.00007 2.10119 A34 2.09859 0.00018 -0.00006 0.00047 0.00042 2.09901 A35 2.10064 -0.00019 0.00033 -0.00036 -0.00003 2.10061 A36 2.08395 0.00002 -0.00027 -0.00011 -0.00038 2.08357 A37 2.10237 -0.00012 -0.00016 -0.00052 -0.00067 2.10170 A38 2.08781 -0.00009 0.00015 -0.00066 -0.00051 2.08730 A39 2.09300 0.00021 0.00001 0.00118 0.00118 2.09418 D1 2.10527 0.00020 -0.00416 0.00784 0.00370 2.10897 D2 -1.03022 0.00014 -0.00117 0.00967 0.00849 -1.02173 D3 -2.13347 0.00002 -0.00410 0.00528 0.00120 -2.13227 D4 1.01423 -0.00004 -0.00111 0.00711 0.00599 1.02021 D5 -0.01240 0.00009 -0.00345 0.00737 0.00393 -0.00847 D6 3.13531 0.00002 -0.00046 0.00920 0.00872 -3.13916 D7 -2.16863 0.00001 -0.01723 -0.05112 -0.06837 -2.23700 D8 -0.03261 0.00019 -0.01549 -0.04466 -0.06017 -0.09278 D9 2.03593 -0.00050 -0.01814 -0.05636 -0.07453 1.96141 D10 0.97904 -0.00006 -0.01429 -0.04930 -0.06357 0.91547 D11 3.11506 0.00013 -0.01256 -0.04284 -0.05538 3.05968 D12 -1.09958 -0.00057 -0.01521 -0.05454 -0.06973 -1.16931 D13 2.43274 -0.00024 0.00700 0.02024 0.02725 2.46000 D14 -0.75906 0.00034 0.00607 0.02886 0.03494 -0.72412 D15 0.24689 -0.00046 0.00584 0.01419 0.02003 0.26692 D16 -2.94492 0.00011 0.00492 0.02281 0.02772 -2.91720 D17 -1.76413 -0.00030 0.00935 0.02172 0.03107 -1.73307 D18 1.32724 0.00027 0.00843 0.03034 0.03876 1.36600 D19 -3.13772 -0.00006 0.00031 0.00909 0.00938 -3.12835 D20 0.11108 0.00002 -0.00926 -0.00022 -0.00946 0.10162 D21 -0.04979 0.00053 -0.00070 0.01813 0.01741 -0.03238 D22 -3.08418 0.00060 -0.01028 0.00882 -0.00143 -3.08560 D23 0.12672 -0.00006 -0.00184 -0.00315 -0.00502 0.12170 D24 -3.02714 -0.00002 -0.00171 -0.00108 -0.00281 -3.02995 D25 -3.12318 -0.00014 0.00773 0.00604 0.01380 -3.10938 D26 0.00615 -0.00011 0.00785 0.00812 0.01600 0.02215 D27 3.13134 0.00003 0.00028 0.00177 0.00205 3.13338 D28 -0.01721 0.00007 0.00032 0.00313 0.00346 -0.01375 D29 0.00232 -0.00002 0.00015 -0.00037 -0.00021 0.00211 D30 3.13697 0.00002 0.00020 0.00100 0.00119 3.13816 D31 -3.13091 -0.00003 -0.00006 -0.00157 -0.00163 -3.13254 D32 0.01318 -0.00004 0.00007 -0.00132 -0.00125 0.01193 D33 -0.00107 0.00001 0.00005 0.00042 0.00048 -0.00060 D34 -3.14017 0.00000 0.00018 0.00067 0.00086 -3.13931 D35 -0.00259 0.00003 -0.00031 0.00049 0.00017 -0.00242 D36 3.14150 -0.00002 0.00022 -0.00022 0.00000 3.14150 D37 -3.13716 -0.00001 -0.00036 -0.00088 -0.00124 -3.13840 D38 0.00693 -0.00005 0.00018 -0.00159 -0.00141 0.00552 D39 0.00154 -0.00003 0.00026 -0.00064 -0.00038 0.00116 D40 -3.13998 -0.00003 0.00039 -0.00040 0.00000 -3.13998 D41 3.14060 0.00001 -0.00028 0.00007 -0.00021 3.14040 D42 -0.00092 0.00002 -0.00015 0.00032 0.00017 -0.00075 D43 -0.00024 0.00002 -0.00005 0.00069 0.00064 0.00040 D44 3.14047 0.00001 -0.00014 0.00017 0.00003 3.14050 D45 3.14128 0.00002 -0.00018 0.00044 0.00026 3.14154 D46 -0.00119 0.00001 -0.00027 -0.00008 -0.00035 -0.00154 D47 0.00002 -0.00001 -0.00011 -0.00059 -0.00069 -0.00067 D48 3.13911 -0.00001 -0.00024 -0.00084 -0.00108 3.13803 D49 -3.14070 0.00000 -0.00002 -0.00007 -0.00009 -3.14079 D50 -0.00161 0.00000 -0.00015 -0.00033 -0.00047 -0.00208 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.147281 0.001800 NO RMS Displacement 0.044610 0.001200 NO Predicted change in Energy=-7.612734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365889 -0.361126 0.505326 2 6 0 -0.314842 -0.420823 1.848119 3 8 0 0.149056 -1.065216 2.769770 4 6 0 -1.615543 0.348251 1.996761 5 6 0 -1.718477 1.318783 3.195137 6 8 0 -2.272163 2.392459 3.051543 7 7 0 -1.202153 0.838654 4.358650 8 6 0 -1.148940 1.453927 5.626913 9 6 0 -1.774752 2.667642 5.922553 10 6 0 -1.672750 3.191023 7.209122 11 6 0 -0.963026 2.527754 8.204560 12 6 0 -0.342637 1.317446 7.904040 13 6 0 -0.433207 0.783445 6.626596 14 1 0 0.054189 -0.157249 6.396724 15 1 0 0.215816 0.785114 8.664074 16 1 0 -0.893720 2.946170 9.200457 17 1 0 -2.161124 4.132576 7.429131 18 1 0 -2.323680 3.187721 5.154605 19 1 0 -0.731989 -0.055523 4.275411 20 1 0 -1.843703 0.932831 1.109037 21 1 0 -2.415927 -0.390133 2.121809 22 1 0 -0.307300 -0.738832 -0.270063 23 1 0 0.588474 0.678012 0.246919 24 1 0 1.280906 -0.949008 0.520586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506669 0.000000 3 O 2.381274 1.216505 0.000000 4 C 2.579470 1.518352 2.389402 0.000000 5 C 3.794965 2.609766 3.058115 1.545520 0.000000 6 O 4.585277 3.632340 4.230510 2.392175 1.216539 7 N 4.329703 2.945568 2.824009 2.447428 1.360470 8 C 5.640902 4.299964 4.024194 3.823380 2.501234 9 C 6.565221 5.317045 5.251219 4.562539 3.043253 10 C 7.855870 6.605278 6.414234 5.937451 4.429385 11 C 8.330056 7.036944 6.609318 6.611563 5.208323 12 C 7.619749 6.300518 5.681511 6.120095 4.905783 13 C 6.278419 4.929312 4.316443 4.798196 3.703164 14 H 5.903160 4.571155 3.740080 4.733203 3.946033 15 H 8.240240 6.942127 6.178268 6.928043 5.825424 16 H 9.387765 8.107319 7.650643 7.691778 6.276344 17 H 8.632394 7.435718 7.352797 6.642998 5.102948 18 H 6.437693 5.290545 5.467114 4.305348 2.774656 19 H 3.938562 2.489819 2.015607 2.477084 2.007204 20 H 2.630795 2.171644 3.274342 1.087127 2.125195 21 H 3.217508 2.119058 2.730335 1.096112 2.135150 22 H 1.094109 2.141934 3.091177 2.834033 4.269989 23 H 1.093675 2.141789 3.097856 2.833440 3.797973 24 H 1.087702 2.141900 2.520599 3.500199 4.614369 6 7 8 9 10 6 O 0.000000 7 N 2.295160 0.000000 8 C 2.962263 1.410632 0.000000 9 C 2.926746 2.473633 1.397193 0.000000 10 C 4.275800 3.725626 2.407336 1.392692 0.000000 11 C 5.318432 4.207286 2.798558 2.426112 1.390874 12 C 5.331552 3.679375 2.419516 2.792896 2.400501 13 C 4.330322 2.395393 1.400424 2.417771 2.769881 14 H 4.806574 2.593061 2.153141 3.398510 3.853989 15 H 6.346188 4.533230 3.396206 3.875849 3.387029 16 H 6.325808 5.289599 3.880998 3.405650 2.152268 17 H 4.712071 4.604064 3.383440 2.136608 1.083252 18 H 2.248992 2.722037 2.146889 1.077752 2.155171 19 H 3.140478 1.013674 2.068537 3.349039 4.475685 20 H 2.467271 3.313675 4.600591 5.117056 6.506896 21 H 2.937327 2.826061 4.158313 4.920036 6.265600 22 H 4.969782 4.971338 6.347509 7.218447 8.558412 23 H 4.357579 4.487592 5.706574 6.461911 7.739550 24 H 5.495039 4.908366 6.144333 7.183207 8.402408 11 12 13 14 15 11 C 0.000000 12 C 1.392853 0.000000 13 C 2.411077 1.387524 0.000000 14 H 3.392968 2.145739 1.084113 0.000000 15 H 2.153512 1.083005 2.138352 2.460701 0.000000 16 H 1.082445 2.153400 3.393260 4.288433 2.487758 17 H 2.147599 3.384876 3.853108 4.937213 4.287240 18 H 3.404286 3.870640 3.394288 4.287884 4.953578 19 H 4.707962 3.899178 2.514202 2.264596 4.567863 20 H 7.325695 6.969447 5.696953 5.722753 7.832115 21 H 6.901075 6.375622 5.059800 4.942733 7.149022 22 H 9.106030 8.428848 7.063787 6.701862 9.078263 23 H 8.315813 7.739983 6.461829 6.229223 8.426081 24 H 8.727346 7.892281 6.574416 6.054810 8.393927 16 17 18 19 20 16 H 0.000000 17 H 2.480215 0.000000 18 H 4.297913 2.468329 0.000000 19 H 5.769957 5.434018 3.718211 0.000000 20 H 8.392085 7.091031 4.656343 3.498381 0.000000 21 H 7.972158 6.977642 4.691204 2.754198 1.761641 22 H 10.179090 9.297573 6.993613 4.616124 2.656483 23 H 9.354533 8.430805 6.234153 4.302376 2.593003 24 H 9.759180 9.241108 7.181901 4.353019 3.694695 21 22 23 24 21 H 0.000000 22 H 3.207639 0.000000 23 H 3.698996 1.754175 0.000000 24 H 4.067288 1.786533 1.789288 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.299931 -0.474566 0.782907 2 6 0 3.017860 -0.553906 -0.004526 3 8 0 2.462106 -1.615940 -0.212147 4 6 0 2.456249 0.750689 -0.541199 5 6 0 0.975671 1.056608 -0.220368 6 8 0 0.643931 2.194744 0.052691 7 7 0 0.140589 -0.012085 -0.327193 8 6 0 -1.253574 -0.073349 -0.121186 9 6 0 -2.049743 1.051574 0.108620 10 6 0 -3.420903 0.889883 0.291287 11 6 0 -4.012156 -0.368268 0.246482 12 6 0 -3.213347 -1.485674 0.015513 13 6 0 -1.845381 -1.341767 -0.166646 14 1 0 -1.227389 -2.214891 -0.342833 15 1 0 -3.653256 -2.474589 -0.022250 16 1 0 -5.079558 -0.478185 0.388817 17 1 0 -4.030250 1.767700 0.468965 18 1 0 -1.596933 2.028822 0.147355 19 1 0 0.604328 -0.894157 -0.512749 20 1 0 3.027646 1.609157 -0.197132 21 1 0 2.539111 0.713951 -1.633557 22 1 0 5.087194 -0.028517 0.167820 23 1 0 4.166460 0.184131 1.645710 24 1 0 4.602576 -1.466612 1.110544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8979913 0.4039914 0.3437882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 738.1992816491 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.72D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001174 -0.000768 -0.000966 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093279381 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338963 -0.000248034 0.000136315 2 6 0.001488312 -0.001469238 -0.000322633 3 8 -0.000550778 0.000794465 0.000039656 4 6 -0.000996063 0.001922091 0.002002217 5 6 -0.000655206 -0.002117633 -0.001020917 6 8 -0.000150232 0.001554236 -0.000303046 7 7 -0.000383939 0.000351941 0.000392603 8 6 0.000177923 -0.000521823 -0.000188596 9 6 0.000541019 0.000393462 0.001800432 10 6 0.000177309 -0.000946109 -0.000531117 11 6 -0.000137372 -0.000427326 -0.001305031 12 6 -0.000522341 0.000384044 -0.000912172 13 6 -0.000471204 0.001171450 0.000788518 14 1 0.000161728 -0.000390154 -0.000138177 15 1 0.000119791 -0.000063136 0.000327487 16 1 0.000068761 0.000147984 0.000337633 17 1 -0.000056864 0.000283659 0.000172153 18 1 -0.000171340 0.000178238 -0.000311888 19 1 0.001284229 -0.000884545 -0.000238334 20 1 -0.000005326 0.000318572 -0.000278401 21 1 0.000242092 -0.000525511 -0.000308675 22 1 -0.000184243 -0.000033816 -0.000163108 23 1 0.000167476 0.000210958 0.000164676 24 1 0.000195231 -0.000083776 -0.000139595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117633 RMS 0.000725383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477340 RMS 0.000389713 Search for a local minimum. Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 DE= -1.02D-04 DEPred=-7.61D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.8912D+00 5.4702D-01 Trust test= 1.34D+00 RLast= 1.82D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00471 0.00573 0.01382 0.01770 Eigenvalues --- 0.02132 0.02411 0.02818 0.02827 0.02842 Eigenvalues --- 0.02846 0.02852 0.02863 0.02864 0.02869 Eigenvalues --- 0.03217 0.03900 0.04548 0.06198 0.07025 Eigenvalues --- 0.07359 0.10087 0.13544 0.15128 0.15945 Eigenvalues --- 0.15999 0.16000 0.16001 0.16007 0.16010 Eigenvalues --- 0.16212 0.16640 0.21376 0.22030 0.22063 Eigenvalues --- 0.22468 0.23518 0.24477 0.25050 0.25466 Eigenvalues --- 0.25736 0.27602 0.29074 0.30852 0.32081 Eigenvalues --- 0.32140 0.32171 0.32244 0.32494 0.33168 Eigenvalues --- 0.33208 0.33304 0.33597 0.35701 0.36033 Eigenvalues --- 0.42904 0.46230 0.49701 0.50390 0.50965 Eigenvalues --- 0.55995 0.56515 0.57018 0.63230 0.98173 Eigenvalues --- 1.00750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.23578524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99182 -0.81261 -0.43616 0.25695 Iteration 1 RMS(Cart)= 0.08326445 RMS(Int)= 0.00217835 Iteration 2 RMS(Cart)= 0.00384459 RMS(Int)= 0.00003578 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00003545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84719 -0.00007 0.00134 0.00032 0.00166 2.84886 R2 2.06757 0.00024 0.00056 0.00034 0.00090 2.06847 R3 2.06675 0.00020 -0.00004 0.00003 -0.00001 2.06673 R4 2.05546 0.00021 -0.00013 0.00023 0.00010 2.05556 R5 2.29886 -0.00060 -0.00047 -0.00082 -0.00128 2.29758 R6 2.86927 0.00111 0.00114 0.00185 0.00300 2.87227 R7 2.92061 -0.00144 -0.00001 -0.00666 -0.00667 2.91394 R8 2.05437 0.00040 0.00047 0.00106 0.00153 2.05591 R9 2.07135 0.00014 0.00154 0.00121 0.00275 2.07410 R10 2.29892 0.00148 0.00174 0.00127 0.00302 2.30194 R11 2.57092 0.00060 -0.00118 -0.00024 -0.00142 2.56949 R12 2.66571 0.00012 -0.00164 0.00008 -0.00155 2.66415 R13 1.91557 0.00140 0.00217 0.00089 0.00305 1.91862 R14 2.64031 0.00028 0.00124 0.00026 0.00150 2.64181 R15 2.64642 -0.00049 0.00065 -0.00029 0.00035 2.64677 R16 2.63181 -0.00116 0.00023 -0.00116 -0.00093 2.63088 R17 2.03666 0.00039 0.00020 0.00052 0.00071 2.03737 R18 2.62837 -0.00093 -0.00069 -0.00083 -0.00152 2.62686 R19 2.04705 0.00031 0.00043 0.00029 0.00072 2.04777 R20 2.63211 -0.00077 0.00057 -0.00075 -0.00019 2.63192 R21 2.04553 0.00037 0.00019 0.00050 0.00068 2.04621 R22 2.62204 -0.00086 -0.00012 -0.00089 -0.00101 2.62103 R23 2.04658 0.00032 0.00028 0.00042 0.00071 2.04729 R24 2.04868 0.00044 0.00013 0.00051 0.00064 2.04932 A1 1.91765 0.00000 -0.00292 0.00111 -0.00181 1.91584 A2 1.91790 -0.00026 0.00069 -0.00178 -0.00110 1.91680 A3 1.92427 0.00025 0.00060 0.00017 0.00077 1.92504 A4 1.86062 0.00012 -0.00141 0.00071 -0.00071 1.85991 A5 1.91873 -0.00004 0.00115 0.00040 0.00155 1.92029 A6 1.92371 -0.00007 0.00183 -0.00060 0.00123 1.92494 A7 2.12224 0.00067 -0.00086 0.00171 0.00084 2.12308 A8 2.04230 0.00019 -0.00225 -0.00193 -0.00418 2.03812 A9 2.11860 -0.00086 0.00306 0.00016 0.00322 2.12182 A10 2.03873 0.00008 0.01860 0.00417 0.02270 2.06143 A11 1.95219 0.00014 -0.00135 0.00010 -0.00144 1.95075 A12 1.87076 -0.00064 -0.00613 -0.00661 -0.01278 1.85798 A13 1.85617 -0.00007 -0.00293 0.00221 -0.00086 1.85531 A14 1.86077 0.00043 -0.00278 0.00344 0.00076 1.86154 A15 1.87774 0.00008 -0.00723 -0.00380 -0.01111 1.86663 A16 2.08634 0.00014 -0.00670 -0.00106 -0.00780 2.07855 A17 2.00010 -0.00026 0.00634 0.00065 0.00695 2.00705 A18 2.19586 0.00013 0.00070 0.00065 0.00131 2.19717 A19 2.25145 -0.00041 0.00016 -0.00079 -0.00058 2.25087 A20 2.00106 0.00023 -0.00274 -0.00017 -0.00286 1.99820 A21 2.02760 0.00016 0.00330 0.00127 0.00462 2.03222 A22 2.15584 0.00016 -0.00058 0.00006 -0.00052 2.15532 A23 2.04009 0.00027 0.00040 0.00074 0.00113 2.04122 A24 2.08722 -0.00043 0.00021 -0.00081 -0.00060 2.08662 A25 2.08188 0.00023 -0.00002 0.00044 0.00043 2.08230 A26 2.09041 -0.00015 -0.00219 -0.00073 -0.00292 2.08750 A27 2.11088 -0.00008 0.00222 0.00028 0.00250 2.11338 A28 2.11685 -0.00012 -0.00025 -0.00019 -0.00044 2.11641 A29 2.07288 0.00020 0.00018 0.00040 0.00059 2.07347 A30 2.09346 -0.00008 0.00007 -0.00022 -0.00015 2.09331 A31 2.07972 0.00021 0.00032 0.00031 0.00063 2.08035 A32 2.10227 -0.00008 -0.00035 0.00014 -0.00022 2.10206 A33 2.10119 -0.00013 0.00003 -0.00045 -0.00042 2.10078 A34 2.09901 0.00007 0.00053 -0.00017 0.00035 2.09936 A35 2.10061 -0.00018 -0.00017 -0.00055 -0.00072 2.09989 A36 2.08357 0.00011 -0.00036 0.00072 0.00037 2.08393 A37 2.10170 0.00003 -0.00079 0.00042 -0.00037 2.10132 A38 2.08730 -0.00007 -0.00066 -0.00034 -0.00101 2.08630 A39 2.09418 0.00004 0.00145 -0.00007 0.00138 2.09556 D1 2.10897 0.00014 0.00432 0.01906 0.02337 2.13234 D2 -1.02173 0.00012 0.00592 0.02596 0.03189 -0.98984 D3 -2.13227 0.00013 0.00128 0.01953 0.02080 -2.11147 D4 1.02021 0.00011 0.00288 0.02643 0.02932 1.04954 D5 -0.00847 0.00003 0.00440 0.01772 0.02212 0.01365 D6 -3.13916 0.00001 0.00600 0.02462 0.03064 -3.10853 D7 -2.23700 -0.00009 -0.06685 -0.08112 -0.14804 -2.38504 D8 -0.09278 0.00000 -0.05726 -0.07463 -0.13189 -0.22467 D9 1.96141 -0.00022 -0.07066 -0.08325 -0.15380 1.80761 D10 0.91547 -0.00013 -0.06518 -0.07424 -0.13952 0.77595 D11 3.05968 -0.00003 -0.05559 -0.06775 -0.12336 2.93632 D12 -1.16931 -0.00025 -0.06898 -0.07637 -0.14527 -1.31459 D13 2.46000 0.00013 0.04777 0.01519 0.06299 2.52298 D14 -0.72412 0.00047 0.05533 0.02110 0.07641 -0.64772 D15 0.26692 -0.00006 0.03867 0.01020 0.04885 0.31577 D16 -2.91720 0.00028 0.04623 0.01610 0.06227 -2.85493 D17 -1.73307 -0.00032 0.04956 0.01192 0.06155 -1.67152 D18 1.36600 0.00002 0.05712 0.01783 0.07497 1.44097 D19 -3.12835 -0.00005 0.01148 0.00024 0.01167 -3.11668 D20 0.10162 0.00020 -0.00310 -0.00438 -0.00750 0.09412 D21 -0.03238 0.00031 0.01936 0.00653 0.02590 -0.00648 D22 -3.08560 0.00056 0.00477 0.00190 0.00673 -3.07887 D23 0.12170 -0.00001 0.00084 -0.01516 -0.01434 0.10737 D24 -3.02995 -0.00002 0.00292 -0.01546 -0.01256 -3.04250 D25 -3.10938 -0.00026 0.01535 -0.01055 0.00482 -3.10456 D26 0.02215 -0.00027 0.01743 -0.01084 0.00661 0.02875 D27 3.13338 -0.00002 0.00190 -0.00079 0.00111 3.13450 D28 -0.01375 -0.00002 0.00325 -0.00099 0.00225 -0.01150 D29 0.00211 -0.00002 -0.00023 -0.00049 -0.00072 0.00139 D30 3.13816 -0.00002 0.00112 -0.00070 0.00042 3.13858 D31 -3.13254 0.00001 -0.00146 0.00050 -0.00096 -3.13351 D32 0.01193 -0.00001 -0.00103 -0.00053 -0.00155 0.01037 D33 -0.00060 0.00001 0.00053 0.00022 0.00074 0.00015 D34 -3.13931 -0.00001 0.00096 -0.00080 0.00016 -3.13915 D35 -0.00242 0.00003 0.00020 0.00081 0.00102 -0.00140 D36 3.14150 -0.00002 -0.00011 -0.00070 -0.00081 3.14070 D37 -3.13840 0.00003 -0.00114 0.00102 -0.00012 -3.13852 D38 0.00552 -0.00002 -0.00146 -0.00049 -0.00195 0.00357 D39 0.00116 -0.00003 -0.00046 -0.00084 -0.00130 -0.00014 D40 -3.13998 -0.00004 -0.00011 -0.00092 -0.00103 -3.14101 D41 3.14040 0.00002 -0.00014 0.00069 0.00054 3.14094 D42 -0.00075 0.00002 0.00021 0.00061 0.00082 0.00007 D43 0.00040 0.00002 0.00075 0.00055 0.00130 0.00170 D44 3.14050 0.00002 0.00005 0.00077 0.00081 3.14131 D45 3.14154 0.00002 0.00040 0.00063 0.00103 -3.14062 D46 -0.00154 0.00003 -0.00031 0.00084 0.00054 -0.00101 D47 -0.00067 -0.00001 -0.00079 -0.00025 -0.00104 -0.00171 D48 3.13803 0.00001 -0.00123 0.00078 -0.00045 3.13758 D49 -3.14079 -0.00001 -0.00009 -0.00046 -0.00055 -3.14134 D50 -0.00208 0.00001 -0.00053 0.00057 0.00003 -0.00205 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.272188 0.001800 NO RMS Displacement 0.083212 0.001200 NO Predicted change in Energy=-9.810157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322391 -0.462178 0.463360 2 6 0 -0.283748 -0.390026 1.841800 3 8 0 0.212766 -0.969893 2.788089 4 6 0 -1.560664 0.421581 1.986685 5 6 0 -1.691408 1.359268 3.203808 6 8 0 -2.273927 2.421129 3.073520 7 7 0 -1.155026 0.880743 4.357991 8 6 0 -1.133269 1.472221 5.637540 9 6 0 -1.803553 2.658438 5.950546 10 6 0 -1.729692 3.161303 7.246654 11 6 0 -1.004043 2.505679 8.234525 12 6 0 -0.339687 1.323285 7.917760 13 6 0 -0.401364 0.809486 6.630921 14 1 0 0.120347 -0.109458 6.387217 15 1 0 0.231358 0.797540 8.673542 16 1 0 -0.956039 2.908451 9.238489 17 1 0 -2.251702 4.081791 7.480034 18 1 0 -2.364883 3.170737 5.185812 19 1 0 -0.657714 0.001254 4.258031 20 1 0 -1.751657 1.033635 1.107752 21 1 0 -2.382734 -0.302202 2.057376 22 1 0 -0.412538 -0.859346 -0.243927 23 1 0 0.576727 0.543504 0.116908 24 1 0 1.208458 -1.093044 0.473345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507550 0.000000 3 O 2.382049 1.215827 0.000000 4 C 2.578264 1.519938 2.392385 0.000000 5 C 3.857862 2.626138 3.037053 1.541992 0.000000 6 O 4.676244 3.657941 4.214753 2.384984 1.218134 7 N 4.376568 2.950457 2.785733 2.449177 1.359717 8 C 5.712528 4.312458 3.986866 3.822990 2.499466 9 C 6.660863 5.337109 5.218378 4.557930 3.040558 10 C 7.959506 6.626850 6.381123 5.933121 4.426443 11 C 8.423693 7.054847 6.574488 6.609750 5.205271 12 C 7.693783 6.313149 5.646007 6.122214 4.904058 13 C 6.338751 4.938456 4.279101 4.802435 3.702915 14 H 5.937786 4.571961 3.701704 4.740515 3.946353 15 H 8.306760 6.953298 6.145138 6.933019 5.824994 16 H 9.486748 8.126680 7.616779 7.690173 6.273604 17 H 8.746846 7.460541 7.321712 6.637135 5.100213 18 H 6.536135 5.309668 5.434903 4.294071 2.768272 19 H 3.946504 2.476110 1.965093 2.480122 2.006018 20 H 2.637114 2.172646 3.270568 1.087939 2.122054 21 H 3.143911 2.111854 2.777836 1.097569 2.133711 22 H 1.094586 2.141753 3.097797 2.816842 4.294722 23 H 1.093669 2.141763 3.091609 2.842424 3.916486 24 H 1.087753 2.143264 2.522817 3.500332 4.677444 6 7 8 9 10 6 O 0.000000 7 N 2.296648 0.000000 8 C 2.962384 1.409810 0.000000 9 C 2.924867 2.473260 1.397986 0.000000 10 C 4.273066 3.724992 2.407897 1.392201 0.000000 11 C 5.315611 4.206034 2.798047 2.424688 1.390072 12 C 5.330403 3.678664 2.418958 2.792036 2.400168 13 C 4.331164 2.395683 1.400610 2.418195 2.770311 14 H 4.808014 2.593228 2.152970 3.399018 3.854758 15 H 6.346080 4.533538 3.396279 3.875372 3.386607 16 H 6.323065 5.288709 3.880850 3.404607 2.151716 17 H 4.709104 4.603972 3.384602 2.136844 1.083632 18 H 2.243204 2.719028 2.146133 1.078128 2.156531 19 H 3.141815 1.015289 2.071942 3.352340 4.479611 20 H 2.462143 3.308081 4.592792 5.108359 6.497197 21 H 2.908766 2.863470 4.186564 4.925203 6.273033 22 H 5.023121 4.975626 6.367677 7.258184 8.602867 23 H 4.515890 4.593418 5.853544 6.646053 7.937615 24 H 5.589036 4.957052 6.223598 7.290100 8.521145 11 12 13 14 15 11 C 0.000000 12 C 1.392754 0.000000 13 C 2.410775 1.386992 0.000000 14 H 3.393485 2.146380 1.084451 0.000000 15 H 2.153297 1.083378 2.138406 2.462164 0.000000 16 H 1.082808 2.153361 3.393040 4.289071 2.486970 17 H 2.147100 3.384784 3.853923 4.938364 4.286765 18 H 3.404239 3.870147 3.394003 4.287123 4.953463 19 H 4.712175 3.904167 2.519834 2.269597 4.573977 20 H 7.315513 6.960873 5.690249 5.716975 7.824913 21 H 6.924028 6.415633 5.106760 5.005006 7.198372 22 H 9.140975 8.448806 7.074509 6.694652 9.092917 23 H 8.499687 7.893109 6.592404 6.320713 8.567369 24 H 8.836395 7.978390 6.642808 6.093053 8.471851 16 17 18 19 20 16 H 0.000000 17 H 2.479442 0.000000 18 H 4.298584 2.471089 0.000000 19 H 5.774578 5.438096 3.717637 0.000000 20 H 8.381934 7.081474 4.644763 3.490956 0.000000 21 H 7.994507 6.974366 4.674264 2.812590 1.756276 22 H 10.218018 9.351842 7.038132 4.590029 2.683963 23 H 9.547020 8.644947 6.422555 4.355086 2.577474 24 H 9.875462 9.372583 7.290812 4.359350 3.699664 21 22 23 24 21 H 0.000000 22 H 3.080273 0.000000 23 H 3.638550 1.754091 0.000000 24 H 4.003903 1.787937 1.790089 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.388704 -0.505700 0.642499 2 6 0 3.026846 -0.548657 -0.002640 3 8 0 2.427690 -1.595025 -0.158720 4 6 0 2.449641 0.776592 -0.472491 5 6 0 0.963073 1.065435 -0.181932 6 8 0 0.620830 2.205483 0.076934 7 7 0 0.138861 -0.011640 -0.278960 8 6 0 -1.258558 -0.077223 -0.104370 9 6 0 -2.065067 1.047651 0.092015 10 6 0 -3.438779 0.882662 0.246663 11 6 0 -4.022800 -0.378176 0.207822 12 6 0 -3.214913 -1.495301 0.010046 13 6 0 -1.844299 -1.348856 -0.143962 14 1 0 -1.218116 -2.221440 -0.294044 15 1 0 -3.650926 -2.486513 -0.023075 16 1 0 -5.092855 -0.491061 0.329108 17 1 0 -4.056072 1.760114 0.399260 18 1 0 -1.614707 2.026640 0.125423 19 1 0 0.615268 -0.892366 -0.446799 20 1 0 3.008002 1.622621 -0.077422 21 1 0 2.566770 0.797329 -1.563595 22 1 0 5.108753 -0.047503 -0.042851 23 1 0 4.357690 0.129265 1.532425 24 1 0 4.712921 -1.509842 0.906677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9312339 0.4018114 0.3404859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.9066161653 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.70D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003675 -0.001078 -0.000954 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093397338 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090311 -0.000292334 0.000382981 2 6 0.000546744 0.000115511 -0.000532019 3 8 0.000435920 -0.000550608 -0.000068508 4 6 -0.001047419 0.000521726 0.001319963 5 6 0.000433744 0.000033861 -0.001457174 6 8 -0.000260552 0.000228482 0.000374860 7 7 -0.001150501 -0.000631239 0.000498396 8 6 0.000175873 0.000276337 0.000155304 9 6 0.000491131 -0.000197495 0.001055786 10 6 -0.000108844 -0.000292108 -0.000747344 11 6 0.000125757 -0.000510913 -0.000462188 12 6 -0.000208110 0.000272877 -0.000350139 13 6 -0.000585563 0.000792048 0.000160328 14 1 0.000098450 -0.000184735 0.000016514 15 1 0.000017492 0.000026512 0.000136339 16 1 0.000046527 0.000039595 0.000146602 17 1 -0.000002580 0.000055031 0.000096774 18 1 -0.000031596 0.000262308 0.000020047 19 1 0.001037246 0.000091282 -0.000142325 20 1 0.000227676 -0.000020629 -0.000300224 21 1 0.000118542 -0.000128330 -0.000292287 22 1 0.000167238 -0.000011505 -0.000054278 23 1 0.000411081 0.000102787 0.000177791 24 1 0.000152055 0.000001540 -0.000135201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457174 RMS 0.000469873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281649 RMS 0.000303436 Search for a local minimum. Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.18D-04 DEPred=-9.81D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 1.8912D+00 1.1657D+00 Trust test= 1.20D+00 RLast= 3.89D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00459 0.00646 0.01365 0.01837 Eigenvalues --- 0.02075 0.02411 0.02819 0.02828 0.02842 Eigenvalues --- 0.02845 0.02854 0.02863 0.02866 0.02869 Eigenvalues --- 0.03525 0.03845 0.04457 0.06214 0.07017 Eigenvalues --- 0.07565 0.10068 0.13645 0.15344 0.15944 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16200 0.16772 0.21108 0.22028 0.22055 Eigenvalues --- 0.22502 0.23602 0.24364 0.25041 0.25669 Eigenvalues --- 0.26717 0.27630 0.28713 0.31143 0.32078 Eigenvalues --- 0.32129 0.32186 0.32248 0.32504 0.33169 Eigenvalues --- 0.33213 0.33297 0.33584 0.35353 0.36506 Eigenvalues --- 0.43269 0.45856 0.49565 0.50387 0.50828 Eigenvalues --- 0.56001 0.56520 0.57216 0.61278 0.98648 Eigenvalues --- 1.00317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.52654422D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84737 1.08495 -0.86251 -0.39071 0.32089 Iteration 1 RMS(Cart)= 0.05027130 RMS(Int)= 0.00070859 Iteration 2 RMS(Cart)= 0.00143326 RMS(Int)= 0.00004662 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00004661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84886 -0.00047 0.00064 -0.00073 -0.00009 2.84877 R2 2.06847 -0.00007 0.00048 -0.00036 0.00012 2.06859 R3 2.06673 0.00014 0.00016 -0.00003 0.00012 2.06686 R4 2.05556 0.00012 0.00000 0.00017 0.00016 2.05572 R5 2.29758 0.00039 -0.00041 0.00037 -0.00004 2.29754 R6 2.87227 0.00088 0.00188 0.00090 0.00278 2.87504 R7 2.91394 -0.00025 0.00033 -0.00300 -0.00267 2.91128 R8 2.05591 0.00019 0.00037 0.00067 0.00104 2.05695 R9 2.07410 -0.00002 0.00076 0.00056 0.00132 2.07543 R10 2.30194 0.00028 0.00133 0.00022 0.00154 2.30348 R11 2.56949 0.00047 -0.00021 -0.00024 -0.00045 2.56904 R12 2.66415 0.00043 -0.00101 0.00067 -0.00033 2.66382 R13 1.91862 0.00044 0.00210 -0.00008 0.00202 1.92064 R14 2.64181 -0.00009 0.00104 -0.00043 0.00061 2.64242 R15 2.64677 -0.00047 0.00028 -0.00049 -0.00021 2.64656 R16 2.63088 -0.00081 -0.00016 -0.00095 -0.00111 2.62977 R17 2.03737 0.00013 0.00028 0.00014 0.00042 2.03779 R18 2.62686 -0.00024 -0.00077 0.00004 -0.00074 2.62612 R19 2.04777 0.00007 0.00048 -0.00020 0.00028 2.04805 R20 2.63192 -0.00068 0.00016 -0.00076 -0.00060 2.63132 R21 2.04621 0.00015 0.00031 0.00009 0.00040 2.04661 R22 2.62103 -0.00044 -0.00029 -0.00048 -0.00077 2.62026 R23 2.04729 0.00009 0.00035 -0.00004 0.00031 2.04760 R24 2.04932 0.00020 0.00036 0.00009 0.00045 2.04977 A1 1.91584 0.00030 -0.00217 0.00257 0.00040 1.91624 A2 1.91680 -0.00017 0.00017 -0.00080 -0.00064 1.91616 A3 1.92504 0.00012 0.00087 -0.00057 0.00030 1.92534 A4 1.85991 0.00012 -0.00094 0.00158 0.00064 1.86055 A5 1.92029 -0.00015 0.00089 -0.00041 0.00049 1.92077 A6 1.92494 -0.00023 0.00111 -0.00229 -0.00118 1.92376 A7 2.12308 -0.00043 -0.00012 -0.00174 -0.00185 2.12122 A8 2.03812 -0.00040 -0.00089 -0.00286 -0.00374 2.03438 A9 2.12182 0.00082 0.00098 0.00450 0.00550 2.12732 A10 2.06143 0.00128 0.01086 0.00921 0.02000 2.08143 A11 1.95075 -0.00057 -0.00073 -0.00425 -0.00518 1.94557 A12 1.85798 -0.00059 -0.00431 -0.00322 -0.00763 1.85035 A13 1.85531 -0.00033 -0.00245 0.00048 -0.00207 1.85323 A14 1.86154 0.00003 -0.00090 0.00099 0.00021 1.86175 A15 1.86663 0.00012 -0.00345 -0.00424 -0.00779 1.85883 A16 2.07855 0.00013 -0.00407 -0.00074 -0.00485 2.07369 A17 2.00705 0.00057 0.00410 0.00245 0.00652 2.01357 A18 2.19717 -0.00070 0.00025 -0.00187 -0.00166 2.19552 A19 2.25087 -0.00027 -0.00014 -0.00161 -0.00160 2.24927 A20 1.99820 0.00022 -0.00175 0.00045 -0.00115 1.99705 A21 2.03222 0.00002 0.00168 0.00085 0.00268 2.03490 A22 2.15532 0.00043 -0.00010 0.00065 0.00055 2.15587 A23 2.04122 -0.00009 0.00027 0.00004 0.00031 2.04153 A24 2.08662 -0.00034 -0.00015 -0.00070 -0.00085 2.08576 A25 2.08230 0.00020 0.00026 0.00034 0.00060 2.08291 A26 2.08750 0.00011 -0.00160 0.00070 -0.00090 2.08660 A27 2.11338 -0.00031 0.00135 -0.00105 0.00030 2.11367 A28 2.11641 -0.00005 -0.00034 0.00003 -0.00031 2.11610 A29 2.07347 0.00012 0.00040 0.00015 0.00055 2.07402 A30 2.09331 -0.00006 -0.00006 -0.00018 -0.00024 2.09306 A31 2.08035 0.00002 0.00030 -0.00003 0.00027 2.08062 A32 2.10206 0.00003 -0.00031 0.00037 0.00007 2.10212 A33 2.10078 -0.00005 0.00001 -0.00034 -0.00033 2.10045 A34 2.09936 -0.00003 0.00045 -0.00040 0.00005 2.09941 A35 2.09989 -0.00009 -0.00028 -0.00030 -0.00057 2.09932 A36 2.08393 0.00012 -0.00018 0.00070 0.00052 2.08445 A37 2.10132 0.00020 -0.00051 0.00076 0.00024 2.10157 A38 2.08630 -0.00004 -0.00054 0.00005 -0.00049 2.08580 A39 2.09556 -0.00016 0.00106 -0.00081 0.00025 2.09581 D1 2.13234 -0.00002 0.00371 0.01851 0.02220 2.15453 D2 -0.98984 0.00014 0.00251 0.02451 0.02703 -0.96282 D3 -2.11147 0.00020 0.00138 0.02147 0.02283 -2.08864 D4 1.04954 0.00036 0.00018 0.02747 0.02766 1.07720 D5 0.01365 -0.00011 0.00344 0.01771 0.02114 0.03479 D6 -3.10853 0.00005 0.00224 0.02371 0.02597 -3.08256 D7 -2.38504 0.00010 -0.02637 -0.04768 -0.07413 -2.45917 D8 -0.22467 0.00020 -0.02174 -0.04315 -0.06492 -0.28959 D9 1.80761 -0.00031 -0.02909 -0.05240 -0.08134 1.72627 D10 0.77595 0.00027 -0.02747 -0.04161 -0.06919 0.70676 D11 2.93632 0.00037 -0.02285 -0.03708 -0.05998 2.87634 D12 -1.31459 -0.00013 -0.03020 -0.04633 -0.07641 -1.39099 D13 2.52298 0.00018 0.02250 0.03000 0.05249 2.57548 D14 -0.64772 -0.00004 0.02834 0.02450 0.05279 -0.59493 D15 0.31577 0.00027 0.01771 0.02839 0.04608 0.36185 D16 -2.85493 0.00005 0.02355 0.02289 0.04637 -2.80856 D17 -1.67152 0.00026 0.02313 0.03255 0.05578 -1.61574 D18 1.44097 0.00005 0.02898 0.02705 0.05607 1.49704 D19 -3.11668 0.00013 0.00801 0.00035 0.00833 -3.10835 D20 0.09412 0.00056 0.00373 0.00587 0.00957 0.10369 D21 -0.00648 -0.00008 0.01412 -0.00556 0.00859 0.00211 D22 -3.07887 0.00035 0.00983 -0.00003 0.00984 -3.06903 D23 0.10737 0.00008 0.00252 -0.00736 -0.00483 0.10254 D24 -3.04250 0.00005 0.00414 -0.00909 -0.00495 -3.04746 D25 -3.10456 -0.00035 0.00676 -0.01299 -0.00623 -3.11079 D26 0.02875 -0.00038 0.00837 -0.01472 -0.00635 0.02240 D27 3.13450 -0.00005 0.00143 -0.00223 -0.00081 3.13369 D28 -0.01150 -0.00007 0.00250 -0.00338 -0.00088 -0.01238 D29 0.00139 -0.00002 -0.00023 -0.00046 -0.00068 0.00070 D30 3.13858 -0.00005 0.00085 -0.00160 -0.00076 3.13782 D31 -3.13351 0.00003 -0.00123 0.00169 0.00046 -3.13305 D32 0.01037 0.00001 -0.00086 0.00071 -0.00015 0.01023 D33 0.00015 0.00000 0.00032 0.00003 0.00035 0.00049 D34 -3.13915 -0.00001 0.00069 -0.00095 -0.00026 -3.13941 D35 -0.00140 0.00002 0.00028 0.00048 0.00076 -0.00064 D36 3.14070 0.00000 -0.00013 -0.00018 -0.00030 3.14040 D37 -3.13852 0.00004 -0.00079 0.00163 0.00084 -3.13768 D38 0.00357 0.00002 -0.00120 0.00098 -0.00022 0.00335 D39 -0.00014 0.00000 -0.00042 -0.00006 -0.00048 -0.00062 D40 -3.14101 -0.00002 -0.00023 -0.00047 -0.00070 3.14148 D41 3.14094 0.00002 -0.00001 0.00060 0.00059 3.14153 D42 0.00007 0.00000 0.00018 0.00019 0.00037 0.00045 D43 0.00170 -0.00002 0.00051 -0.00038 0.00013 0.00183 D44 3.14131 0.00000 0.00003 0.00039 0.00042 -3.14145 D45 -3.14062 0.00000 0.00032 0.00003 0.00035 -3.14027 D46 -0.00101 0.00002 -0.00016 0.00080 0.00064 -0.00036 D47 -0.00171 0.00002 -0.00046 0.00039 -0.00007 -0.00178 D48 3.13758 0.00003 -0.00083 0.00138 0.00054 3.13812 D49 -3.14134 0.00000 0.00001 -0.00037 -0.00036 3.14149 D50 -0.00205 0.00001 -0.00036 0.00061 0.00025 -0.00180 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.184741 0.001800 NO RMS Displacement 0.050417 0.001200 NO Predicted change in Energy=-6.513100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291363 -0.518545 0.438906 2 6 0 -0.270547 -0.386580 1.831533 3 8 0 0.239644 -0.951863 2.779342 4 6 0 -1.524402 0.461946 1.981634 5 6 0 -1.669752 1.379796 3.210381 6 8 0 -2.275564 2.430706 3.090297 7 7 0 -1.122099 0.904647 4.360377 8 6 0 -1.121347 1.484247 5.645341 9 6 0 -1.822598 2.650503 5.966848 10 6 0 -1.768465 3.142058 7.267632 11 6 0 -1.031518 2.495365 8.252475 12 6 0 -0.336066 1.333491 7.928015 13 6 0 -0.378125 0.830928 6.636399 14 1 0 0.167507 -0.072628 6.386553 15 1 0 0.243912 0.815180 8.682365 16 1 0 -0.998340 2.889425 9.260715 17 1 0 -2.314192 4.047182 7.507454 18 1 0 -2.392271 3.156108 5.203516 19 1 0 -0.597913 0.040839 4.250616 20 1 0 -1.684383 1.094149 1.110120 21 1 0 -2.365585 -0.243431 2.014020 22 1 0 -0.481744 -0.894727 -0.238625 23 1 0 0.584263 0.465906 0.062981 24 1 0 1.146619 -1.190805 0.438882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507504 0.000000 3 O 2.380773 1.215805 0.000000 4 C 2.576505 1.521407 2.397301 0.000000 5 C 3.889825 2.641795 3.044375 1.540581 0.000000 6 O 4.724095 3.679903 4.226670 2.381049 1.218951 7 N 4.404689 2.964365 2.792963 2.452804 1.359479 8 C 5.754467 4.332319 4.000109 3.824957 2.498137 9 C 6.713408 5.360370 5.233553 4.556383 3.039107 10 C 8.017132 6.651783 6.398236 5.931638 4.424545 11 C 8.478534 7.079066 6.591996 6.610686 5.203321 12 C 7.740185 6.334827 5.662430 6.126269 4.902748 13 C 6.377948 4.957887 4.293818 4.808008 3.702318 14 H 5.965626 4.586792 3.713519 4.748856 3.946280 15 H 8.350790 6.974438 6.161829 6.939128 5.824389 16 H 9.544732 8.151971 7.635201 7.691190 6.271868 17 H 8.809038 7.486709 7.339453 6.634182 5.098539 18 H 6.588359 5.331287 5.447845 4.288616 2.765847 19 H 3.953840 2.478269 1.962550 2.486763 2.005924 20 H 2.637211 2.170698 3.267162 1.088490 2.119646 21 H 3.100975 2.107837 2.806209 1.098269 2.133149 22 H 1.094649 2.142048 3.103512 2.803079 4.298890 23 H 1.093734 2.141310 3.083415 2.850914 3.977675 24 H 1.087840 2.143505 2.521399 3.499432 4.713930 6 7 8 9 10 6 O 0.000000 7 N 2.296180 0.000000 8 C 2.959096 1.409634 0.000000 9 C 2.920280 2.473755 1.398311 0.000000 10 C 4.267703 3.725040 2.408096 1.391616 0.000000 11 C 5.310358 4.205593 2.797781 2.423626 1.389683 12 C 5.326260 3.678287 2.418676 2.791142 2.399747 13 C 4.328326 2.395665 1.400500 2.417779 2.769986 14 H 4.806306 2.592978 2.152765 3.398840 3.854671 15 H 6.342626 4.533604 3.396336 3.874649 3.386073 16 H 6.317894 5.288475 3.880797 3.403828 2.151580 17 H 4.703803 4.604422 3.385112 2.136783 1.083781 18 H 2.237302 2.719062 2.146061 1.078350 2.156364 19 H 3.142024 1.016357 2.074287 3.354945 4.482202 20 H 2.461093 3.303974 4.586656 5.101877 6.489680 21 H 2.884005 2.893049 4.209452 4.928949 6.278417 22 H 5.035675 4.979821 6.378845 7.271481 8.619464 23 H 4.604746 4.644542 5.925273 6.739516 8.037667 24 H 5.644172 4.991605 6.277482 7.357330 8.596699 11 12 13 14 15 11 C 0.000000 12 C 1.392437 0.000000 13 C 2.410182 1.386582 0.000000 14 H 3.393216 2.146360 1.084689 0.000000 15 H 2.152801 1.083542 2.138493 2.462680 0.000000 16 H 1.083020 2.153050 3.392508 4.288795 2.485995 17 H 2.146728 3.384371 3.853749 4.938429 4.286041 18 H 3.403583 3.869471 3.393582 4.286814 4.952958 19 H 4.714614 3.906761 2.522798 2.271777 4.576972 20 H 7.307726 6.954059 5.684660 5.712408 7.818889 21 H 6.942554 6.448331 5.144962 5.056162 7.238574 22 H 9.159353 8.466415 7.089046 6.707485 9.112322 23 H 8.590533 7.966082 6.653514 6.360131 8.633169 24 H 8.909790 8.040991 6.694884 6.130560 8.531932 16 17 18 19 20 16 H 0.000000 17 H 2.479071 0.000000 18 H 4.298259 2.471486 0.000000 19 H 5.777186 5.440900 3.719226 0.000000 20 H 8.374119 7.074104 4.637744 3.486056 0.000000 21 H 8.012411 6.970640 4.661594 2.864932 1.752196 22 H 10.238366 9.369209 7.048140 4.587163 2.687207 23 H 9.642426 8.754813 6.520892 4.372013 2.576420 24 H 9.953585 9.454016 7.356706 4.369171 3.699479 21 22 23 24 21 H 0.000000 22 H 3.007898 0.000000 23 H 3.607119 1.754612 0.000000 24 H 3.964108 1.788363 1.789480 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.435915 -0.507616 0.567197 2 6 0 3.041816 -0.543945 -0.005286 3 8 0 2.439218 -1.590488 -0.146016 4 6 0 2.444278 0.790368 -0.426280 5 6 0 0.953005 1.066445 -0.155582 6 8 0 0.601059 2.208576 0.084234 7 7 0 0.134774 -0.015553 -0.244807 8 6 0 -1.264885 -0.081365 -0.090890 9 6 0 -2.077152 1.044466 0.076445 10 6 0 -3.452329 0.879218 0.211261 11 6 0 -4.032944 -0.383020 0.181931 12 6 0 -3.220257 -1.501086 0.013561 13 6 0 -1.848026 -1.354335 -0.120819 14 1 0 -1.217762 -2.227830 -0.248581 15 1 0 -3.654621 -2.493425 -0.012005 16 1 0 -5.104733 -0.496624 0.288212 17 1 0 -4.073970 1.757364 0.341656 18 1 0 -1.628597 2.024734 0.103113 19 1 0 0.618821 -0.897870 -0.386926 20 1 0 2.990978 1.626124 0.006666 21 1 0 2.584457 0.855611 -1.513610 22 1 0 5.113448 -0.015617 -0.137886 23 1 0 4.445432 0.093449 1.480916 24 1 0 4.784384 -1.516525 0.777119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9491722 0.3991971 0.3377446 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.2069445534 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.68D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001363 -0.000422 -0.001183 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093456945 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001296215 -0.000297671 0.000112137 2 6 0.000333496 0.000669937 0.000164039 3 8 0.000159463 -0.000064471 0.000317452 4 6 -0.000709650 -0.000210307 0.000564408 5 6 0.000364758 0.000818570 -0.001416263 6 8 -0.000101015 -0.000497697 0.000382846 7 7 -0.000402876 -0.001403791 -0.000193829 8 6 0.000275242 0.000474117 0.000403707 9 6 0.000296292 -0.000339722 0.000311204 10 6 -0.000177315 0.000031984 -0.000554208 11 6 0.000205026 -0.000390829 0.000053609 12 6 -0.000017952 0.000156624 0.000020164 13 6 -0.000463233 0.000370508 -0.000207134 14 1 0.000038208 -0.000070310 0.000090451 15 1 -0.000012511 0.000040316 0.000018860 16 1 0.000019481 -0.000006384 0.000029581 17 1 0.000014445 -0.000033951 0.000029166 18 1 0.000049759 0.000193414 0.000187217 19 1 0.000337523 0.000359939 0.000066967 20 1 0.000230748 -0.000101895 -0.000283777 21 1 0.000025942 0.000140412 -0.000087951 22 1 0.000320620 0.000046074 -0.000101665 23 1 0.000406115 0.000054581 0.000152044 24 1 0.000103648 0.000060553 -0.000059025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416263 RMS 0.000396327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001270098 RMS 0.000275268 Search for a local minimum. Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -5.96D-05 DEPred=-6.51D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.9605D+00 6.8033D-01 Trust test= 9.15D-01 RLast= 2.27D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00416 0.00638 0.01314 0.01696 Eigenvalues --- 0.02209 0.02418 0.02820 0.02827 0.02840 Eigenvalues --- 0.02843 0.02853 0.02863 0.02865 0.02869 Eigenvalues --- 0.03370 0.03779 0.04447 0.06272 0.07008 Eigenvalues --- 0.07370 0.10204 0.14132 0.15208 0.15955 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16031 Eigenvalues --- 0.16183 0.16559 0.21983 0.22054 0.22338 Eigenvalues --- 0.22511 0.23686 0.24395 0.24960 0.25753 Eigenvalues --- 0.26332 0.28131 0.28569 0.30799 0.32076 Eigenvalues --- 0.32102 0.32173 0.32260 0.32501 0.33167 Eigenvalues --- 0.33211 0.33294 0.33581 0.35552 0.42584 Eigenvalues --- 0.45711 0.49364 0.50374 0.50728 0.54430 Eigenvalues --- 0.56131 0.56522 0.56915 0.60133 0.98741 Eigenvalues --- 1.00731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.61842611D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62673 -0.29758 -1.26624 0.94920 -0.01211 Iteration 1 RMS(Cart)= 0.03459476 RMS(Int)= 0.00047311 Iteration 2 RMS(Cart)= 0.00069829 RMS(Int)= 0.00002740 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84877 -0.00025 -0.00080 0.00007 -0.00074 2.84803 R2 2.06859 -0.00018 -0.00001 -0.00068 -0.00069 2.06790 R3 2.06686 0.00011 0.00025 0.00043 0.00068 2.06754 R4 2.05572 0.00004 0.00034 -0.00001 0.00033 2.05605 R5 2.29754 0.00034 0.00013 0.00017 0.00030 2.29784 R6 2.87504 -0.00030 0.00167 -0.00082 0.00085 2.87590 R7 2.91128 -0.00084 -0.00378 -0.00065 -0.00444 2.90684 R8 2.05695 0.00013 0.00077 0.00060 0.00138 2.05833 R9 2.07543 -0.00011 0.00035 0.00004 0.00039 2.07582 R10 2.30348 -0.00042 0.00057 -0.00008 0.00049 2.30397 R11 2.56904 0.00050 0.00044 0.00081 0.00125 2.57029 R12 2.66382 0.00052 0.00053 0.00073 0.00126 2.66508 R13 1.92064 -0.00014 0.00116 -0.00025 0.00091 1.92155 R14 2.64242 -0.00022 -0.00005 -0.00004 -0.00010 2.64233 R15 2.64656 -0.00031 -0.00063 -0.00020 -0.00083 2.64573 R16 2.62977 -0.00035 -0.00143 0.00012 -0.00131 2.62846 R17 2.03779 -0.00007 0.00054 -0.00057 -0.00003 2.03775 R18 2.62612 0.00014 -0.00054 0.00042 -0.00012 2.62600 R19 2.04805 -0.00003 0.00019 -0.00002 0.00017 2.04822 R20 2.63132 -0.00043 -0.00106 -0.00012 -0.00118 2.63014 R21 2.04661 0.00003 0.00047 -0.00009 0.00038 2.04699 R22 2.62026 -0.00010 -0.00086 0.00027 -0.00060 2.61966 R23 2.04760 -0.00001 0.00033 -0.00013 0.00020 2.04780 R24 2.04977 0.00006 0.00053 0.00000 0.00053 2.05030 A1 1.91624 0.00053 0.00196 0.00366 0.00562 1.92186 A2 1.91616 -0.00016 -0.00143 -0.00039 -0.00183 1.91434 A3 1.92534 -0.00003 0.00026 -0.00115 -0.00089 1.92445 A4 1.86055 0.00003 0.00128 0.00079 0.00207 1.86262 A5 1.92077 -0.00016 -0.00016 0.00038 0.00021 1.92099 A6 1.92376 -0.00021 -0.00189 -0.00319 -0.00509 1.91867 A7 2.12122 0.00012 0.00022 -0.00138 -0.00114 2.12008 A8 2.03438 -0.00011 -0.00113 -0.00229 -0.00341 2.03097 A9 2.12732 -0.00001 0.00084 0.00362 0.00447 2.13179 A10 2.08143 -0.00127 0.00316 0.00460 0.00785 2.08928 A11 1.94557 0.00013 -0.00138 -0.00466 -0.00593 1.93964 A12 1.85035 0.00035 -0.00405 0.00151 -0.00247 1.84789 A13 1.85323 0.00070 0.00127 0.00175 0.00313 1.85636 A14 1.86175 0.00031 0.00133 0.00015 0.00148 1.86324 A15 1.85883 -0.00013 -0.00123 -0.00423 -0.00539 1.85344 A16 2.07369 0.00085 0.00095 -0.00140 -0.00042 2.07327 A17 2.01357 -0.00112 -0.00048 0.00103 0.00058 2.01415 A18 2.19552 0.00027 -0.00063 0.00036 -0.00024 2.19527 A19 2.24927 0.00028 -0.00169 0.00209 0.00048 2.24975 A20 1.99705 0.00000 0.00023 -0.00073 -0.00042 1.99663 A21 2.03490 -0.00030 0.00049 -0.00158 -0.00102 2.03388 A22 2.15587 0.00047 0.00060 0.00222 0.00282 2.15869 A23 2.04153 -0.00028 0.00038 -0.00167 -0.00130 2.04023 A24 2.08576 -0.00019 -0.00099 -0.00055 -0.00154 2.08422 A25 2.08291 0.00010 0.00063 0.00024 0.00087 2.08378 A26 2.08660 0.00020 0.00022 0.00082 0.00104 2.08764 A27 2.11367 -0.00030 -0.00086 -0.00106 -0.00191 2.11176 A28 2.11610 0.00002 -0.00022 0.00020 -0.00002 2.11608 A29 2.07402 0.00003 0.00053 -0.00001 0.00052 2.07454 A30 2.09306 -0.00005 -0.00031 -0.00019 -0.00051 2.09256 A31 2.08062 -0.00008 0.00018 -0.00043 -0.00026 2.08036 A32 2.10212 0.00007 0.00023 0.00011 0.00034 2.10246 A33 2.10045 0.00002 -0.00040 0.00032 -0.00008 2.10036 A34 2.09941 -0.00007 -0.00024 -0.00001 -0.00025 2.09917 A35 2.09932 -0.00001 -0.00055 0.00010 -0.00045 2.09887 A36 2.08445 0.00008 0.00079 -0.00009 0.00070 2.08515 A37 2.10157 0.00022 0.00064 0.00054 0.00119 2.10276 A38 2.08580 -0.00001 -0.00016 0.00013 -0.00003 2.08577 A39 2.09581 -0.00021 -0.00048 -0.00067 -0.00116 2.09466 D1 2.15453 0.00002 0.01790 0.02111 0.03900 2.19354 D2 -0.96282 0.00008 0.01928 0.02334 0.04263 -0.92018 D3 -2.08864 0.00028 0.01977 0.02398 0.04374 -2.04489 D4 1.07720 0.00034 0.02115 0.02622 0.04737 1.12457 D5 0.03479 -0.00011 0.01665 0.01899 0.03563 0.07042 D6 -3.08256 -0.00005 0.01802 0.02123 0.03926 -3.04330 D7 -2.45917 -0.00011 -0.03219 -0.03183 -0.06396 -2.52313 D8 -0.28959 -0.00008 -0.02859 -0.02978 -0.05836 -0.34795 D9 1.72627 0.00003 -0.03278 -0.03629 -0.06910 1.65717 D10 0.70676 -0.00005 -0.03075 -0.02951 -0.06022 0.64654 D11 2.87634 -0.00002 -0.02715 -0.02746 -0.05462 2.82172 D12 -1.39099 0.00009 -0.03134 -0.03397 -0.06536 -1.45635 D13 2.57548 0.00019 0.02960 0.01364 0.04324 2.61871 D14 -0.59493 0.00001 0.02694 0.01332 0.04030 -0.55463 D15 0.36185 0.00037 0.02752 0.01490 0.04241 0.40426 D16 -2.80856 0.00019 0.02486 0.01459 0.03948 -2.76908 D17 -1.61574 0.00006 0.02766 0.01884 0.04646 -1.56928 D18 1.49704 -0.00012 0.02500 0.01853 0.04352 1.54056 D19 -3.10835 -0.00005 0.00040 -0.00433 -0.00387 -3.11222 D20 0.10369 0.00022 0.01211 -0.00046 0.01165 0.11534 D21 0.00211 -0.00024 -0.00234 -0.00470 -0.00704 -0.00493 D22 -3.06903 0.00003 0.00937 -0.00083 0.00848 -3.06056 D23 0.10254 0.00003 -0.00287 -0.00467 -0.00750 0.09503 D24 -3.04746 -0.00001 -0.00442 -0.00475 -0.00914 -3.05659 D25 -3.11079 -0.00024 -0.01466 -0.00859 -0.02328 -3.13407 D26 0.02240 -0.00028 -0.01621 -0.00866 -0.02491 -0.00251 D27 3.13369 -0.00005 -0.00205 -0.00038 -0.00243 3.13126 D28 -0.01238 -0.00008 -0.00304 0.00007 -0.00296 -0.01534 D29 0.00070 -0.00001 -0.00046 -0.00030 -0.00076 -0.00005 D30 3.13782 -0.00003 -0.00145 0.00015 -0.00129 3.13653 D31 -3.13305 0.00003 0.00151 -0.00033 0.00118 -3.13187 D32 0.01023 0.00002 0.00058 -0.00005 0.00053 0.01076 D33 0.00049 -0.00001 0.00002 -0.00038 -0.00036 0.00014 D34 -3.13941 -0.00002 -0.00090 -0.00011 -0.00100 -3.14042 D35 -0.00064 0.00001 0.00063 0.00019 0.00082 0.00018 D36 3.14040 0.00001 -0.00045 0.00082 0.00037 3.14077 D37 -3.13768 0.00003 0.00163 -0.00028 0.00135 -3.13633 D38 0.00335 0.00003 0.00055 0.00035 0.00091 0.00426 D39 -0.00062 0.00001 -0.00036 0.00061 0.00025 -0.00038 D40 3.14148 0.00000 -0.00075 0.00026 -0.00049 3.14099 D41 3.14153 0.00001 0.00073 -0.00003 0.00070 -3.14096 D42 0.00045 0.00000 0.00034 -0.00038 -0.00004 0.00041 D43 0.00183 -0.00003 -0.00008 -0.00129 -0.00138 0.00045 D44 -3.14145 -0.00001 0.00050 -0.00058 -0.00008 -3.14153 D45 -3.14027 -0.00001 0.00031 -0.00095 -0.00064 -3.14091 D46 -0.00036 0.00001 0.00089 -0.00024 0.00065 0.00029 D47 -0.00178 0.00003 0.00025 0.00119 0.00144 -0.00034 D48 3.13812 0.00004 0.00118 0.00091 0.00209 3.14021 D49 3.14149 0.00000 -0.00033 0.00049 0.00016 -3.14154 D50 -0.00180 0.00001 0.00060 0.00021 0.00081 -0.00099 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.139781 0.001800 NO RMS Displacement 0.034586 0.001200 NO Predicted change in Energy=-3.010649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272246 -0.557262 0.435019 2 6 0 -0.257995 -0.372982 1.833688 3 8 0 0.269004 -0.910915 2.788398 4 6 0 -1.504509 0.488432 1.975899 5 6 0 -1.670108 1.391821 3.209847 6 8 0 -2.304212 2.427208 3.098687 7 7 0 -1.109503 0.921837 4.356501 8 6 0 -1.117506 1.494053 5.645474 9 6 0 -1.833978 2.648070 5.977201 10 6 0 -1.788061 3.128722 7.281627 11 6 0 -1.043291 2.483744 8.261608 12 6 0 -0.331666 1.335200 7.927583 13 6 0 -0.366896 0.843282 6.632009 14 1 0 0.190473 -0.051661 6.375932 15 1 0 0.254713 0.818536 8.678256 16 1 0 -1.016040 2.869451 9.273464 17 1 0 -2.346062 4.024353 7.529138 18 1 0 -2.409374 3.154479 5.218735 19 1 0 -0.555589 0.077410 4.237818 20 1 0 -1.640196 1.129519 1.105844 21 1 0 -2.353148 -0.209034 1.977864 22 1 0 -0.524702 -0.911490 -0.225929 23 1 0 0.605990 0.405899 0.037553 24 1 0 1.098805 -1.264773 0.435562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507113 0.000000 3 O 2.379806 1.215965 0.000000 4 C 2.573839 1.521859 2.400766 0.000000 5 C 3.907856 2.646206 3.039797 1.538234 0.000000 6 O 4.758186 3.691652 4.226202 2.378872 1.219210 7 N 4.413047 2.960778 2.778166 2.451761 1.360138 8 C 5.769588 4.330622 3.983612 3.824503 2.499620 9 C 6.739890 5.364623 5.220859 4.558838 3.043561 10 C 8.044090 6.654553 6.382733 5.933151 4.428333 11 C 8.499050 7.077833 6.572811 6.610910 5.206292 12 C 7.751428 6.329207 5.640661 6.124959 4.904250 13 C 6.385352 4.951267 4.272578 4.806188 3.702762 14 H 5.962949 4.575625 3.689834 4.746046 3.945820 15 H 8.357277 6.966397 6.138536 6.937249 5.825554 16 H 9.566616 8.150967 7.615679 7.691703 6.275240 17 H 8.841564 7.492311 7.325984 6.636973 5.103274 18 H 6.622087 5.341343 5.441293 4.294481 2.772924 19 H 3.943273 2.463991 1.938441 2.487100 2.006627 20 H 2.636792 2.167428 3.261810 1.089219 2.120501 21 H 3.065016 2.106497 2.832893 1.098476 2.132385 22 H 1.094283 2.145495 3.117072 2.787086 4.292057 23 H 1.094095 2.139913 3.068340 2.866741 4.026924 24 H 1.088013 2.142651 2.519846 3.496228 4.735085 6 7 8 9 10 6 O 0.000000 7 N 2.296860 0.000000 8 C 2.960604 1.410301 0.000000 9 C 2.925020 2.476169 1.398260 0.000000 10 C 4.272648 3.726546 2.408066 1.390921 0.000000 11 C 5.314966 4.206400 2.798062 2.422953 1.389619 12 C 5.329321 3.678115 2.418843 2.790082 2.398972 13 C 4.329709 2.394906 1.400060 2.416270 2.768564 14 H 4.807138 2.591474 2.152582 3.397931 3.853533 15 H 6.345669 4.533136 3.396626 3.873696 3.385329 16 H 6.323198 5.289467 3.881278 3.403436 2.151894 17 H 4.709726 4.606551 3.385256 2.136561 1.083874 18 H 2.243787 2.723564 2.146636 1.078333 2.154581 19 H 3.142747 1.016840 2.074639 3.356788 4.482663 20 H 2.469076 3.300232 4.584139 5.106238 6.492994 21 H 2.865033 2.912634 4.228319 4.942396 6.292046 22 H 5.036530 4.970085 6.372710 7.270729 8.618746 23 H 4.682468 4.675727 5.966850 6.801485 8.100732 24 H 5.683616 5.003164 6.298122 7.390624 8.631651 11 12 13 14 15 11 C 0.000000 12 C 1.391811 0.000000 13 C 2.409194 1.386267 0.000000 14 H 3.392083 2.145608 1.084970 0.000000 15 H 2.152052 1.083647 2.138723 2.462127 0.000000 16 H 1.083220 2.152601 3.391759 4.287687 2.485022 17 H 2.146439 3.383504 3.852421 4.937387 4.285063 18 H 3.402227 3.868399 3.392741 4.286915 4.951997 19 H 4.713723 3.904682 2.520777 2.268215 4.574205 20 H 7.307200 6.949149 5.678179 5.702662 7.812094 21 H 6.960763 6.470719 5.168524 5.083087 7.263064 22 H 9.156136 8.459588 7.080639 6.695920 9.104119 23 H 8.641334 7.999711 6.680170 6.368443 8.657680 24 H 8.937950 8.058317 6.707319 6.130636 8.543692 16 17 18 19 20 16 H 0.000000 17 H 2.478998 0.000000 18 H 4.296911 2.469545 0.000000 19 H 5.776265 5.442145 3.723852 0.000000 20 H 8.374183 7.080749 4.648437 3.477436 0.000000 21 H 8.030610 6.981279 4.671148 2.901837 1.749412 22 H 10.235985 9.371284 7.051840 4.572080 2.680236 23 H 9.695469 8.827891 6.594828 4.370286 2.590410 24 H 9.983630 9.495303 7.397016 4.358397 3.699195 21 22 23 24 21 H 0.000000 22 H 2.948451 0.000000 23 H 3.591580 1.755961 0.000000 24 H 3.925463 1.788339 1.786736 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.456745 -0.524971 0.511799 2 6 0 3.040019 -0.544364 -0.001915 3 8 0 2.422973 -1.585073 -0.123361 4 6 0 2.444302 0.800449 -0.392623 5 6 0 0.951746 1.074914 -0.141410 6 8 0 0.594100 2.219568 0.078428 7 7 0 0.136474 -0.010452 -0.226787 8 6 0 -1.264776 -0.079077 -0.082779 9 6 0 -2.083805 1.042893 0.076922 10 6 0 -3.458847 0.872490 0.198923 11 6 0 -4.034197 -0.391980 0.165308 12 6 0 -3.215655 -1.506310 0.005954 13 6 0 -1.843323 -1.353551 -0.116941 14 1 0 -1.209047 -2.225208 -0.239697 15 1 0 -3.646104 -2.500385 -0.022670 16 1 0 -5.106600 -0.510107 0.262076 17 1 0 -4.085568 1.748033 0.323126 18 1 0 -1.641091 2.025653 0.108381 19 1 0 0.625010 -0.894653 -0.342916 20 1 0 2.989572 1.621234 0.071480 21 1 0 2.606486 0.897981 -1.474674 22 1 0 5.106452 -0.000826 -0.195738 23 1 0 4.500243 0.032999 1.451917 24 1 0 4.815492 -1.540460 0.666251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534565 0.3991612 0.3369963 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.1906862885 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.66D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002049 -0.000175 -0.000305 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093513440 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494235 -0.000348760 -0.000204893 2 6 -0.000319471 0.000305399 0.000298508 3 8 0.000319837 0.000019821 -0.000018321 4 6 0.000056117 -0.000441618 -0.000210171 5 6 0.000092663 0.000800568 -0.000147093 6 8 0.000070870 -0.000538384 0.000350542 7 7 -0.000169043 -0.000396024 -0.000031491 8 6 0.000050275 0.000194949 -0.000011706 9 6 0.000026479 -0.000179731 -0.000471412 10 6 -0.000132511 0.000272247 -0.000017786 11 6 0.000108202 -0.000000456 0.000384965 12 6 0.000119749 -0.000051855 0.000275413 13 6 0.000033267 -0.000258228 -0.000240066 14 1 -0.000050882 0.000074187 0.000070614 15 1 -0.000017769 0.000015775 -0.000087598 16 1 -0.000023472 -0.000028182 -0.000092872 17 1 0.000027108 -0.000074328 -0.000048627 18 1 -0.000013445 0.000028017 0.000014648 19 1 -0.000139654 0.000255496 0.000047607 20 1 0.000110075 -0.000088300 -0.000024089 21 1 -0.000034535 0.000187545 0.000026513 22 1 0.000194386 0.000157242 -0.000029653 23 1 0.000110800 0.000024784 0.000167697 24 1 0.000075190 0.000069838 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800568 RMS 0.000216658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000526246 RMS 0.000136455 Search for a local minimum. Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -5.65D-05 DEPred=-3.01D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.9605D+00 6.4533D-01 Trust test= 1.88D+00 RLast= 2.15D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00328 0.00612 0.01206 0.01573 Eigenvalues --- 0.02252 0.02417 0.02820 0.02826 0.02841 Eigenvalues --- 0.02845 0.02854 0.02863 0.02864 0.02869 Eigenvalues --- 0.03552 0.03763 0.04490 0.06256 0.06918 Eigenvalues --- 0.07139 0.10389 0.13837 0.15193 0.15962 Eigenvalues --- 0.15999 0.16002 0.16006 0.16006 0.16080 Eigenvalues --- 0.16171 0.16384 0.22000 0.22059 0.22457 Eigenvalues --- 0.22520 0.23816 0.24385 0.25040 0.25451 Eigenvalues --- 0.26341 0.28290 0.28960 0.30911 0.32069 Eigenvalues --- 0.32092 0.32174 0.32255 0.32499 0.33170 Eigenvalues --- 0.33211 0.33307 0.33645 0.35601 0.42972 Eigenvalues --- 0.45960 0.49674 0.50353 0.50924 0.51740 Eigenvalues --- 0.56022 0.56513 0.56762 0.62088 0.98523 Eigenvalues --- 1.01276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.92649627D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26019 -0.07030 -0.22147 -0.16143 0.19301 Iteration 1 RMS(Cart)= 0.01310941 RMS(Int)= 0.00011390 Iteration 2 RMS(Cart)= 0.00014786 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84803 0.00004 -0.00053 0.00046 -0.00007 2.84796 R2 2.06790 -0.00018 -0.00026 -0.00052 -0.00079 2.06711 R3 2.06754 0.00000 0.00024 0.00004 0.00028 2.06782 R4 2.05605 0.00001 0.00016 0.00006 0.00022 2.05627 R5 2.29784 0.00012 0.00023 -0.00016 0.00007 2.29791 R6 2.87590 -0.00024 0.00046 -0.00025 0.00021 2.87610 R7 2.90684 0.00006 -0.00144 -0.00033 -0.00177 2.90507 R8 2.05833 -0.00005 0.00043 0.00006 0.00049 2.05882 R9 2.07582 -0.00009 -0.00002 -0.00007 -0.00009 2.07573 R10 2.30397 -0.00053 0.00004 -0.00017 -0.00013 2.30385 R11 2.57029 -0.00020 0.00054 -0.00047 0.00007 2.57035 R12 2.66508 -0.00021 0.00058 -0.00084 -0.00026 2.66482 R13 1.92155 -0.00029 0.00030 -0.00025 0.00005 1.92160 R14 2.64233 -0.00018 -0.00015 -0.00013 -0.00028 2.64205 R15 2.64573 0.00009 -0.00040 0.00020 -0.00020 2.64554 R16 2.62846 0.00020 -0.00062 0.00035 -0.00027 2.62819 R17 2.03775 0.00001 0.00006 0.00009 0.00015 2.03791 R18 2.62600 0.00034 -0.00004 0.00049 0.00045 2.62645 R19 2.04822 -0.00009 0.00003 -0.00016 -0.00013 2.04809 R20 2.63014 0.00015 -0.00055 0.00037 -0.00018 2.62996 R21 2.04699 -0.00010 0.00015 -0.00026 -0.00011 2.04688 R22 2.61966 0.00024 -0.00028 0.00040 0.00012 2.61978 R23 2.04780 -0.00008 0.00007 -0.00018 -0.00011 2.04769 R24 2.05030 -0.00010 0.00022 -0.00025 -0.00003 2.05026 A1 1.92186 0.00030 0.00208 0.00288 0.00495 1.92681 A2 1.91434 -0.00028 -0.00071 -0.00304 -0.00375 1.91059 A3 1.92445 0.00001 -0.00023 0.00018 -0.00006 1.92439 A4 1.86262 0.00001 0.00092 0.00000 0.00092 1.86354 A5 1.92099 -0.00001 -0.00010 0.00146 0.00134 1.92233 A6 1.91867 -0.00004 -0.00191 -0.00151 -0.00343 1.91524 A7 2.12008 -0.00015 -0.00044 -0.00051 -0.00094 2.11914 A8 2.03097 -0.00022 -0.00093 -0.00150 -0.00242 2.02855 A9 2.13179 0.00036 0.00133 0.00210 0.00343 2.13522 A10 2.08928 -0.00016 0.00160 0.00209 0.00372 2.09299 A11 1.93964 -0.00011 -0.00200 -0.00205 -0.00400 1.93565 A12 1.84789 0.00022 -0.00067 0.00085 0.00019 1.84808 A13 1.85636 0.00016 0.00104 0.00024 0.00132 1.85769 A14 1.86324 -0.00008 0.00063 0.00011 0.00073 1.86396 A15 1.85344 -0.00003 -0.00100 -0.00159 -0.00257 1.85087 A16 2.07327 0.00035 0.00058 0.00026 0.00085 2.07412 A17 2.01415 -0.00014 -0.00025 0.00068 0.00044 2.01459 A18 2.19527 -0.00022 -0.00043 -0.00099 -0.00142 2.19386 A19 2.24975 -0.00032 -0.00027 -0.00173 -0.00202 2.24773 A20 1.99663 0.00018 0.00016 0.00057 0.00071 1.99734 A21 2.03388 0.00013 -0.00048 0.00091 0.00041 2.03429 A22 2.15869 -0.00030 0.00095 -0.00133 -0.00038 2.15830 A23 2.04023 0.00014 -0.00035 0.00076 0.00041 2.04064 A24 2.08422 0.00016 -0.00060 0.00058 -0.00003 2.08420 A25 2.08378 -0.00006 0.00036 -0.00032 0.00004 2.08381 A26 2.08764 0.00006 0.00055 -0.00001 0.00055 2.08819 A27 2.11176 -0.00001 -0.00091 0.00033 -0.00058 2.11117 A28 2.11608 0.00002 -0.00003 0.00009 0.00006 2.11615 A29 2.07454 -0.00004 0.00023 -0.00023 0.00000 2.07454 A30 2.09256 0.00002 -0.00020 0.00014 -0.00006 2.09250 A31 2.08036 -0.00006 -0.00008 -0.00005 -0.00013 2.08024 A32 2.10246 0.00001 0.00016 -0.00017 -0.00001 2.10245 A33 2.10036 0.00005 -0.00009 0.00022 0.00014 2.10050 A34 2.09917 -0.00004 -0.00015 0.00002 -0.00013 2.09904 A35 2.09887 0.00007 -0.00020 0.00032 0.00012 2.09899 A36 2.08515 -0.00002 0.00034 -0.00033 0.00001 2.08516 A37 2.10276 -0.00002 0.00050 -0.00031 0.00018 2.10294 A38 2.08577 0.00006 0.00003 0.00030 0.00033 2.08610 A39 2.09466 -0.00003 -0.00053 0.00001 -0.00051 2.09414 D1 2.19354 0.00015 0.01291 0.01949 0.03240 2.22593 D2 -0.92018 0.00007 0.01358 0.01612 0.02971 -0.89047 D3 -2.04489 0.00017 0.01483 0.01937 0.03419 -2.01070 D4 1.12457 0.00010 0.01550 0.01601 0.03151 1.15608 D5 0.07042 -0.00005 0.01183 0.01565 0.02747 0.09789 D6 -3.04330 -0.00012 0.01250 0.01228 0.02479 -3.01851 D7 -2.52313 0.00002 -0.01285 -0.01240 -0.02521 -2.54834 D8 -0.34795 0.00001 -0.01173 -0.01222 -0.02395 -0.37190 D9 1.65717 0.00005 -0.01418 -0.01463 -0.02883 1.62834 D10 0.64654 -0.00005 -0.01213 -0.01574 -0.02785 0.61869 D11 2.82172 -0.00006 -0.01102 -0.01556 -0.02658 2.79513 D12 -1.45635 -0.00002 -0.01347 -0.01797 -0.03147 -1.48781 D13 2.61871 -0.00002 0.01397 0.00568 0.01965 2.63836 D14 -0.55463 -0.00014 0.01135 0.00423 0.01559 -0.53904 D15 0.40426 0.00011 0.01438 0.00667 0.02105 0.42531 D16 -2.76908 -0.00002 0.01176 0.00522 0.01699 -2.75209 D17 -1.56928 0.00010 0.01474 0.00832 0.02304 -1.54624 D18 1.54056 -0.00002 0.01212 0.00687 0.01898 1.55955 D19 -3.11222 -0.00009 -0.00160 -0.00492 -0.00651 -3.11873 D20 0.11534 -0.00002 0.00691 -0.00122 0.00569 0.12103 D21 -0.00493 -0.00021 -0.00438 -0.00646 -0.01084 -0.01576 D22 -3.06056 -0.00014 0.00414 -0.00276 0.00137 -3.05919 D23 0.09503 -0.00004 -0.00145 -0.00540 -0.00684 0.08819 D24 -3.05659 -0.00003 -0.00238 -0.00448 -0.00685 -3.06345 D25 -3.13407 -0.00010 -0.01005 -0.00919 -0.01925 3.12986 D26 -0.00251 -0.00010 -0.01098 -0.00827 -0.01926 -0.02177 D27 3.13126 0.00001 -0.00121 0.00112 -0.00010 3.13116 D28 -0.01534 0.00001 -0.00168 0.00139 -0.00029 -0.01563 D29 -0.00005 0.00001 -0.00026 0.00017 -0.00009 -0.00015 D30 3.13653 0.00000 -0.00072 0.00045 -0.00028 3.13625 D31 -3.13187 -0.00001 0.00074 -0.00102 -0.00028 -3.13215 D32 0.01076 -0.00001 0.00040 -0.00088 -0.00048 0.01028 D33 0.00014 -0.00001 -0.00014 -0.00015 -0.00029 -0.00016 D34 -3.14042 -0.00001 -0.00048 -0.00001 -0.00049 -3.14091 D35 0.00018 -0.00001 0.00029 -0.00020 0.00010 0.00027 D36 3.14077 0.00000 0.00006 0.00016 0.00022 3.14099 D37 -3.13633 0.00000 0.00075 -0.00047 0.00028 -3.13605 D38 0.00426 0.00001 0.00053 -0.00012 0.00041 0.00467 D39 -0.00038 0.00001 0.00009 0.00019 0.00028 -0.00010 D40 3.14099 0.00001 -0.00023 0.00031 0.00008 3.14106 D41 -3.14096 0.00000 0.00032 -0.00016 0.00015 -3.14080 D42 0.00041 0.00000 0.00000 -0.00005 -0.00005 0.00036 D43 0.00045 -0.00001 -0.00050 -0.00017 -0.00067 -0.00021 D44 -3.14153 -0.00001 0.00003 -0.00032 -0.00030 3.14135 D45 -3.14091 -0.00001 -0.00018 -0.00028 -0.00046 -3.14137 D46 0.00029 -0.00001 0.00034 -0.00044 -0.00010 0.00019 D47 -0.00034 0.00001 0.00053 0.00015 0.00068 0.00034 D48 3.14021 0.00000 0.00087 0.00001 0.00088 3.14109 D49 -3.14154 0.00001 0.00001 0.00031 0.00031 -3.14123 D50 -0.00099 0.00001 0.00035 0.00016 0.00051 -0.00048 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.051987 0.001800 NO RMS Displacement 0.013127 0.001200 NO Predicted change in Energy=-1.440642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263771 -0.566618 0.431375 2 6 0 -0.251658 -0.367522 1.833505 3 8 0 0.288512 -0.892765 2.787966 4 6 0 -1.497636 0.494817 1.975976 5 6 0 -1.673541 1.389480 3.213683 6 8 0 -2.324197 2.415262 3.110110 7 7 0 -1.106265 0.921533 4.357927 8 6 0 -1.116317 1.493502 5.646843 9 6 0 -1.834886 2.646339 5.977512 10 6 0 -1.791358 3.127200 7.281793 11 6 0 -1.046641 2.483522 8.263005 12 6 0 -0.332544 1.336365 7.929877 13 6 0 -0.365914 0.844128 6.634309 14 1 0 0.192888 -0.050265 6.379506 15 1 0 0.254002 0.820815 8.681099 16 1 0 -1.021368 2.869416 9.274781 17 1 0 -2.351179 4.021833 7.528499 18 1 0 -2.410188 3.152320 5.218572 19 1 0 -0.537287 0.087767 4.234970 20 1 0 -1.624558 1.140927 1.107992 21 1 0 -2.347710 -0.200718 1.963658 22 1 0 -0.543128 -0.899873 -0.227715 23 1 0 0.621014 0.388718 0.035048 24 1 0 1.074586 -1.292284 0.427490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507075 0.000000 3 O 2.379182 1.216002 0.000000 4 C 2.571963 1.521968 2.403131 0.000000 5 C 3.914172 2.648339 3.039660 1.537297 0.000000 6 O 4.771248 3.697164 4.227655 2.378565 1.219143 7 N 4.416945 2.960528 2.775222 2.451316 1.360173 8 C 5.774932 4.330426 3.980074 3.823354 2.498317 9 C 6.744413 5.363093 5.216060 4.555774 3.040474 10 C 8.049602 6.653391 6.378124 5.930212 4.425277 11 C 8.506173 7.078060 6.569475 6.609469 5.204382 12 C 7.759154 6.330524 5.638615 6.124915 4.903425 13 C 6.392425 4.952663 4.270764 4.806545 3.702429 14 H 5.970922 4.578690 3.690272 4.748270 3.947006 15 H 8.365585 6.968313 6.137309 6.937809 5.825070 16 H 9.574119 8.151246 7.612395 7.690131 6.273154 17 H 8.846526 7.490487 7.320786 6.633166 5.099619 18 H 6.625543 5.339215 5.436317 4.290630 2.769447 19 H 3.941732 2.460875 1.933186 2.488175 2.007127 20 H 2.634257 2.164865 3.258536 1.089479 2.120876 21 H 3.049854 2.106702 2.847469 1.098429 2.132087 22 H 1.093867 2.148716 3.128260 2.777139 4.285113 23 H 1.094242 2.137266 3.054721 2.875263 4.046014 24 H 1.088130 2.142659 2.519797 3.493976 4.744147 6 7 8 9 10 6 O 0.000000 7 N 2.296004 0.000000 8 C 2.956963 1.410160 0.000000 9 C 2.918016 2.475662 1.398113 0.000000 10 C 4.265409 3.726032 2.407845 1.390781 0.000000 11 C 5.309345 4.206305 2.798089 2.423080 1.389857 12 C 5.325491 3.678254 2.418933 2.790124 2.399008 13 C 4.327044 2.395000 1.399957 2.416035 2.768311 14 H 4.806609 2.592098 2.152679 3.397814 3.853264 15 H 6.342342 4.533242 3.396615 3.873677 3.385406 16 H 6.317183 5.289320 3.881249 3.403463 2.152055 17 H 4.701485 4.605887 3.384964 2.136376 1.083804 18 H 2.235233 2.723478 2.146904 1.078415 2.154173 19 H 3.142545 1.016868 2.074789 3.356562 4.482631 20 H 2.474247 3.298309 4.580806 5.101248 6.487598 21 H 2.856266 2.921157 4.237046 4.947702 6.298185 22 H 5.030248 4.966161 6.369240 7.262858 8.612091 23 H 4.715629 4.685581 5.977550 6.814777 8.113824 24 H 5.700357 5.010532 6.308906 7.401387 8.644475 11 12 13 14 15 11 C 0.000000 12 C 1.391717 0.000000 13 C 2.409078 1.386329 0.000000 14 H 3.391766 2.145338 1.084953 0.000000 15 H 2.151993 1.083588 2.138736 2.461675 0.000000 16 H 1.083164 2.152554 3.391682 4.287374 2.485114 17 H 2.146560 3.383450 3.852099 4.937049 4.285088 18 H 3.402223 3.868523 3.392803 4.287228 4.952062 19 H 4.714250 3.905542 2.521562 2.269635 4.575102 20 H 7.302792 6.945906 5.675602 5.701834 7.809188 21 H 6.969914 6.482229 5.180173 5.096763 7.275744 22 H 9.153864 8.461171 7.082395 6.702158 9.108411 23 H 8.652662 8.008473 6.688174 6.374021 8.664618 24 H 8.952744 8.073142 6.720409 6.143818 8.559241 16 17 18 19 20 16 H 0.000000 17 H 2.479106 0.000000 18 H 4.296707 2.468866 0.000000 19 H 5.776816 5.441913 3.723804 0.000000 20 H 8.369466 7.074639 4.643252 3.474089 0.000000 21 H 8.039741 6.985514 4.673461 2.918855 1.747892 22 H 10.233948 9.362217 7.040471 4.570670 2.668046 23 H 9.706903 8.842244 6.610190 4.367102 2.599927 24 H 9.999367 9.507894 7.406256 4.358851 3.697158 21 22 23 24 21 H 0.000000 22 H 2.923602 0.000000 23 H 3.588913 1.756343 0.000000 24 H 3.906845 1.788932 1.784799 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.464477 -0.525874 0.493961 2 6 0 3.040375 -0.543930 0.001128 3 8 0 2.420507 -1.584378 -0.107923 4 6 0 2.443519 0.803151 -0.380348 5 6 0 0.949688 1.075540 -0.140443 6 8 0 0.586611 2.220811 0.066536 7 7 0 0.136855 -0.011768 -0.224919 8 6 0 -1.264366 -0.080374 -0.082001 9 6 0 -2.082396 1.041421 0.082687 10 6 0 -3.457528 0.871730 0.203050 11 6 0 -4.034205 -0.392210 0.163047 12 6 0 -3.216552 -1.506423 -0.000810 13 6 0 -1.844016 -1.354045 -0.122606 14 1 0 -1.210819 -2.225844 -0.249698 15 1 0 -3.647669 -2.499996 -0.034185 16 1 0 -5.106734 -0.509712 0.258547 17 1 0 -4.083480 1.747206 0.330947 18 1 0 -1.639304 2.023916 0.119450 19 1 0 0.627214 -0.896638 -0.327743 20 1 0 2.986129 1.618107 0.097548 21 1 0 2.617179 0.914283 -1.459254 22 1 0 5.102859 0.022354 -0.204938 23 1 0 4.513071 0.005421 1.449330 24 1 0 4.832643 -1.542098 0.619532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563223 0.3991238 0.3368321 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.2543107819 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.63D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000538 -0.000059 -0.000148 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093529427 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048749 -0.000336470 -0.000259807 2 6 -0.000339429 0.000190543 0.000263322 3 8 0.000110757 0.000105338 -0.000047937 4 6 0.000390008 -0.000415691 -0.000469869 5 6 -0.000217303 0.000320152 0.000415890 6 8 0.000115993 -0.000302924 -0.000176965 7 7 0.000208800 -0.000032612 -0.000075831 8 6 -0.000060876 0.000037214 -0.000020856 9 6 -0.000123345 0.000100766 -0.000386248 10 6 0.000009333 0.000160390 0.000234321 11 6 0.000003967 0.000130622 0.000247322 12 6 0.000084881 -0.000059144 0.000193636 13 6 0.000141164 -0.000309962 -0.000141730 14 1 -0.000053234 0.000069255 0.000019763 15 1 -0.000002368 -0.000007093 -0.000058976 16 1 -0.000021583 -0.000016179 -0.000054075 17 1 0.000011254 -0.000030401 -0.000034181 18 1 0.000024139 -0.000105442 0.000099967 19 1 -0.000243759 0.000124005 0.000019147 20 1 -0.000000602 -0.000026793 0.000046611 21 1 -0.000080528 0.000140919 0.000085245 22 1 0.000064629 0.000136834 0.000004604 23 1 0.000016925 0.000072484 0.000063949 24 1 0.000009928 0.000054188 0.000032697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469869 RMS 0.000174630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368738 RMS 0.000106153 Search for a local minimum. Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.60D-05 DEPred=-1.44D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.9605D+00 3.4708D-01 Trust test= 1.11D+00 RLast= 1.16D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00265 0.00600 0.01229 0.01581 Eigenvalues --- 0.02251 0.02417 0.02823 0.02827 0.02843 Eigenvalues --- 0.02848 0.02854 0.02863 0.02866 0.02869 Eigenvalues --- 0.03653 0.03760 0.04395 0.06248 0.06776 Eigenvalues --- 0.07143 0.10619 0.13580 0.15288 0.15968 Eigenvalues --- 0.15997 0.16001 0.16004 0.16007 0.16088 Eigenvalues --- 0.16142 0.16237 0.21999 0.22057 0.22460 Eigenvalues --- 0.22860 0.23862 0.24513 0.25190 0.25296 Eigenvalues --- 0.27819 0.28851 0.30006 0.31359 0.32058 Eigenvalues --- 0.32087 0.32172 0.32334 0.32538 0.33170 Eigenvalues --- 0.33212 0.33341 0.33764 0.35753 0.42921 Eigenvalues --- 0.45926 0.49674 0.50342 0.50812 0.51727 Eigenvalues --- 0.56053 0.56510 0.57009 0.62064 0.98285 Eigenvalues --- 1.00833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.33403009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06657 0.03773 -0.17865 0.04457 0.02978 Iteration 1 RMS(Cart)= 0.00479709 RMS(Int)= 0.00001463 Iteration 2 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 0.00017 -0.00012 0.00054 0.00042 2.84838 R2 2.06711 -0.00009 -0.00016 -0.00024 -0.00040 2.06670 R3 2.06782 0.00005 0.00008 0.00019 0.00027 2.06809 R4 2.05627 -0.00003 0.00003 0.00000 0.00004 2.05630 R5 2.29791 -0.00003 0.00008 -0.00009 -0.00001 2.29790 R6 2.87610 -0.00028 -0.00019 -0.00043 -0.00062 2.87548 R7 2.90507 0.00029 -0.00018 0.00053 0.00035 2.90542 R8 2.05882 -0.00005 0.00005 0.00000 0.00005 2.05887 R9 2.07573 -0.00003 -0.00015 0.00008 -0.00007 2.07566 R10 2.30385 -0.00030 -0.00016 -0.00012 -0.00028 2.30357 R11 2.57035 0.00000 0.00021 -0.00005 0.00016 2.57051 R12 2.66482 0.00008 0.00018 0.00011 0.00030 2.66511 R13 1.92160 -0.00024 -0.00014 -0.00021 -0.00035 1.92125 R14 2.64205 0.00008 -0.00012 0.00016 0.00005 2.64210 R15 2.64554 0.00017 -0.00009 0.00022 0.00012 2.64566 R16 2.62819 0.00034 -0.00004 0.00039 0.00035 2.62854 R17 2.03791 -0.00013 -0.00005 -0.00023 -0.00027 2.03763 R18 2.62645 0.00015 0.00012 0.00011 0.00023 2.62668 R19 2.04809 -0.00004 -0.00003 -0.00003 -0.00006 2.04803 R20 2.62996 0.00019 -0.00008 0.00019 0.00011 2.63007 R21 2.04688 -0.00006 -0.00002 -0.00006 -0.00008 2.04680 R22 2.61978 0.00022 0.00003 0.00023 0.00026 2.62005 R23 2.04769 -0.00004 -0.00003 -0.00002 -0.00005 2.04763 R24 2.05026 -0.00009 0.00000 -0.00015 -0.00015 2.05012 A1 1.92681 0.00010 0.00094 0.00119 0.00212 1.92893 A2 1.91059 -0.00016 -0.00036 -0.00192 -0.00228 1.90831 A3 1.92439 -0.00001 -0.00014 0.00024 0.00009 1.92448 A4 1.86354 -0.00001 0.00025 -0.00011 0.00014 1.86368 A5 1.92233 0.00005 0.00003 0.00106 0.00108 1.92341 A6 1.91524 0.00003 -0.00071 -0.00050 -0.00121 1.91402 A7 2.11914 -0.00006 -0.00007 -0.00037 -0.00043 2.11870 A8 2.02855 -0.00003 -0.00011 -0.00049 -0.00061 2.02794 A9 2.13522 0.00008 0.00019 0.00090 0.00109 2.13631 A10 2.09299 -0.00003 -0.00110 0.00180 0.00071 2.09370 A11 1.93565 -0.00002 -0.00046 -0.00076 -0.00119 1.93445 A12 1.84808 0.00019 0.00070 0.00068 0.00140 1.84948 A13 1.85769 0.00003 0.00059 -0.00049 0.00011 1.85780 A14 1.86396 -0.00015 0.00016 -0.00073 -0.00057 1.86339 A15 1.85087 -0.00001 0.00018 -0.00079 -0.00060 1.85028 A16 2.07412 -0.00019 0.00061 -0.00105 -0.00045 2.07367 A17 2.01459 -0.00010 -0.00060 0.00029 -0.00031 2.01427 A18 2.19386 0.00029 -0.00004 0.00079 0.00075 2.19461 A19 2.24773 0.00037 0.00005 0.00112 0.00115 2.24888 A20 1.99734 -0.00021 0.00017 -0.00084 -0.00068 1.99666 A21 2.03429 -0.00015 -0.00042 -0.00029 -0.00072 2.03358 A22 2.15830 0.00017 0.00024 0.00062 0.00086 2.15916 A23 2.04064 -0.00020 -0.00016 -0.00058 -0.00074 2.03990 A24 2.08420 0.00003 -0.00008 -0.00003 -0.00011 2.08409 A25 2.08381 -0.00005 0.00004 -0.00010 -0.00006 2.08375 A26 2.08819 0.00001 0.00030 -0.00003 0.00026 2.08845 A27 2.11117 0.00004 -0.00033 0.00013 -0.00020 2.11097 A28 2.11615 0.00005 0.00004 0.00016 0.00020 2.11635 A29 2.07454 -0.00005 0.00000 -0.00017 -0.00017 2.07437 A30 2.09250 0.00000 -0.00003 0.00001 -0.00003 2.09247 A31 2.08024 -0.00005 -0.00007 -0.00013 -0.00021 2.08003 A32 2.10245 0.00001 0.00004 -0.00003 0.00001 2.10246 A33 2.10050 0.00004 0.00004 0.00016 0.00020 2.10070 A34 2.09904 0.00001 -0.00005 0.00005 0.00000 2.09903 A35 2.09899 0.00004 0.00003 0.00017 0.00020 2.09919 A36 2.08516 -0.00005 0.00002 -0.00022 -0.00019 2.08497 A37 2.10294 0.00001 0.00013 0.00006 0.00019 2.10312 A38 2.08610 -0.00001 0.00009 -0.00007 0.00002 2.08612 A39 2.09414 0.00000 -0.00021 0.00001 -0.00021 2.09394 D1 2.22593 0.00012 0.00388 0.01167 0.01555 2.24148 D2 -0.89047 0.00006 0.00347 0.00964 0.01311 -0.87736 D3 -2.01070 0.00007 0.00452 0.01109 0.01560 -1.99510 D4 1.15608 0.00001 0.00411 0.00906 0.01316 1.16924 D5 0.09789 -0.00001 0.00331 0.00939 0.01270 0.11059 D6 -3.01851 -0.00007 0.00290 0.00736 0.01026 -3.00825 D7 -2.54834 0.00000 0.00157 -0.00475 -0.00317 -2.55151 D8 -0.37190 -0.00001 0.00107 -0.00464 -0.00355 -0.37545 D9 1.62834 0.00007 0.00150 -0.00556 -0.00407 1.62427 D10 0.61869 -0.00005 0.00116 -0.00678 -0.00561 0.61308 D11 2.79513 -0.00007 0.00067 -0.00667 -0.00599 2.78914 D12 -1.48781 0.00001 0.00110 -0.00759 -0.00651 -1.49432 D13 2.63836 -0.00008 0.00004 0.00218 0.00222 2.64058 D14 -0.53904 -0.00005 -0.00096 0.00313 0.00217 -0.53687 D15 0.42531 -0.00005 0.00094 0.00227 0.00322 0.42853 D16 -2.75209 -0.00002 -0.00005 0.00322 0.00317 -2.74892 D17 -1.54624 0.00002 0.00040 0.00372 0.00411 -1.54213 D18 1.55955 0.00005 -0.00060 0.00466 0.00406 1.56360 D19 -3.11873 -0.00007 -0.00180 -0.00236 -0.00416 -3.12289 D20 0.12103 -0.00011 0.00111 -0.00217 -0.00107 0.11996 D21 -0.01576 -0.00005 -0.00287 -0.00138 -0.00425 -0.02002 D22 -3.05919 -0.00009 0.00004 -0.00120 -0.00116 -3.06035 D23 0.08819 -0.00003 -0.00045 -0.00232 -0.00277 0.08542 D24 -3.06345 -0.00002 -0.00067 -0.00160 -0.00227 -3.06572 D25 3.12986 0.00001 -0.00339 -0.00253 -0.00592 3.12395 D26 -0.02177 0.00002 -0.00360 -0.00181 -0.00541 -0.02719 D27 3.13116 0.00003 -0.00023 0.00125 0.00101 3.13218 D28 -0.01563 0.00004 -0.00033 0.00165 0.00132 -0.01431 D29 -0.00015 0.00002 -0.00001 0.00051 0.00050 0.00036 D30 3.13625 0.00003 -0.00011 0.00092 0.00081 3.13706 D31 -3.13215 -0.00003 0.00010 -0.00101 -0.00091 -3.13306 D32 0.01028 -0.00002 0.00008 -0.00081 -0.00073 0.00955 D33 -0.00016 -0.00001 -0.00011 -0.00031 -0.00042 -0.00058 D34 -3.14091 0.00000 -0.00012 -0.00012 -0.00024 -3.14115 D35 0.00027 -0.00001 0.00000 -0.00032 -0.00032 -0.00004 D36 3.14099 0.00000 0.00010 -0.00007 0.00003 3.14102 D37 -3.13605 -0.00003 0.00010 -0.00073 -0.00063 -3.13668 D38 0.00467 -0.00001 0.00020 -0.00048 -0.00028 0.00438 D39 -0.00010 0.00000 0.00012 -0.00008 0.00004 -0.00006 D40 3.14106 0.00001 0.00004 0.00027 0.00031 3.14137 D41 -3.14080 -0.00001 0.00002 -0.00034 -0.00031 -3.14111 D42 0.00036 0.00000 -0.00006 0.00001 -0.00005 0.00031 D43 -0.00021 0.00001 -0.00024 0.00029 0.00005 -0.00016 D44 3.14135 0.00000 -0.00008 0.00003 -0.00006 3.14130 D45 -3.14137 0.00000 -0.00015 -0.00006 -0.00022 -3.14159 D46 0.00019 -0.00001 0.00000 -0.00032 -0.00032 -0.00013 D47 0.00034 0.00000 0.00023 -0.00009 0.00014 0.00048 D48 3.14109 -0.00001 0.00025 -0.00028 -0.00004 3.14105 D49 -3.14123 0.00001 0.00008 0.00017 0.00025 -3.14098 D50 -0.00048 0.00000 0.00010 -0.00003 0.00007 -0.00041 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.019426 0.001800 NO RMS Displacement 0.004797 0.001200 NO Predicted change in Energy=-3.760462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265033 -0.566322 0.432197 2 6 0 -0.249903 -0.366317 1.834617 3 8 0 0.294438 -0.886528 2.789458 4 6 0 -1.498046 0.492534 1.975703 5 6 0 -1.679060 1.386515 3.213396 6 8 0 -2.334477 2.408982 3.108808 7 7 0 -1.110273 0.920891 4.357938 8 6 0 -1.118987 1.493610 5.646701 9 6 0 -1.835129 2.647774 5.978113 10 6 0 -1.788646 3.129031 7.282343 11 6 0 -1.043703 2.484339 8.262891 12 6 0 -0.332312 1.335654 7.929005 13 6 0 -0.368568 0.843087 6.633489 14 1 0 0.188168 -0.052395 6.378320 15 1 0 0.254461 0.819085 8.679310 16 1 0 -1.016471 2.870486 9.274473 17 1 0 -2.346634 4.024640 7.529511 18 1 0 -2.411048 3.154397 5.220276 19 1 0 -0.538430 0.089363 4.234635 20 1 0 -1.624081 1.138589 1.107512 21 1 0 -2.347295 -0.203903 1.960979 22 1 0 -0.542661 -0.890277 -0.230193 23 1 0 0.630960 0.387989 0.040960 24 1 0 1.071059 -1.297325 0.427336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507297 0.000000 3 O 2.379091 1.215996 0.000000 4 C 2.571387 1.521641 2.403540 0.000000 5 C 3.915117 2.648762 3.039925 1.537482 0.000000 6 O 4.772225 3.697471 4.227713 2.378301 1.218995 7 N 4.417545 2.960453 2.774906 2.451305 1.360258 8 C 5.774935 4.329736 3.978274 3.823880 2.499225 9 C 6.745241 5.363417 5.214773 4.558286 3.042826 10 C 8.049704 6.653037 6.375732 5.932621 4.427719 11 C 8.505238 7.076656 6.565960 6.610782 5.206370 12 C 7.757348 6.328116 5.634345 6.124670 4.904414 13 C 6.390924 4.950344 4.267051 4.805578 3.702667 14 H 5.968785 4.575553 3.686054 4.745872 3.946359 15 H 8.362675 6.964867 6.131971 6.936588 5.825521 16 H 9.572865 8.149600 7.608486 7.691464 6.275177 17 H 8.847011 7.490567 7.318670 6.636313 5.102373 18 H 6.628036 5.341222 5.436690 4.294920 2.772864 19 H 3.941321 2.459873 1.932503 2.487204 2.006632 20 H 2.632779 2.163744 3.257415 1.089508 2.121140 21 H 3.048406 2.107462 2.851509 1.098392 2.131787 22 H 1.093653 2.150275 3.133535 2.773248 4.281763 23 H 1.094386 2.135909 3.048259 2.878685 4.049395 24 H 1.088149 2.142932 2.520222 3.493042 4.746397 6 7 8 9 10 6 O 0.000000 7 N 2.296392 0.000000 8 C 2.959091 1.410317 0.000000 9 C 2.922205 2.476391 1.398137 0.000000 10 C 4.270222 3.726690 2.407981 1.390965 0.000000 11 C 5.313788 4.206835 2.798510 2.423484 1.389979 12 C 5.328695 3.678284 2.419239 2.790357 2.399016 13 C 4.328995 2.394643 1.400021 2.416032 2.768243 14 H 4.807476 2.591366 2.152685 3.397766 3.853119 15 H 6.345145 4.532893 3.396772 3.873881 3.385507 16 H 6.321832 5.289806 3.881627 3.403791 2.152135 17 H 4.706710 4.606596 3.384997 2.136407 1.083771 18 H 2.240492 2.724737 2.146968 1.078270 2.154100 19 H 3.142277 1.016684 2.074340 3.356577 4.482315 20 H 2.474620 3.297977 4.580982 5.103423 6.489798 21 H 2.853917 2.922464 4.239674 4.952953 6.303765 22 H 5.024405 4.965225 6.368120 7.261635 8.610779 23 H 4.721221 4.685315 5.975705 6.814544 8.112055 24 H 5.703042 5.012816 6.310895 7.404111 8.646483 11 12 13 14 15 11 C 0.000000 12 C 1.391774 0.000000 13 C 2.409245 1.386469 0.000000 14 H 3.391775 2.145275 1.084876 0.000000 15 H 2.152140 1.083561 2.138720 2.461388 0.000000 16 H 1.083121 2.152688 3.391890 4.287435 2.485505 17 H 2.146626 3.383450 3.851997 4.936870 4.285245 18 H 3.402368 3.868614 3.392793 4.287249 4.952124 19 H 4.713603 3.904368 2.520209 2.267912 4.573435 20 H 7.303925 6.945521 5.674509 5.699483 7.807888 21 H 6.974244 6.484421 5.181110 5.095530 7.276785 22 H 9.152680 8.459996 7.081313 6.701388 9.106952 23 H 8.648661 8.002951 6.683384 6.368056 8.657291 24 H 8.953721 8.073232 6.720880 6.143578 8.558102 16 17 18 19 20 16 H 0.000000 17 H 2.479174 0.000000 18 H 4.296739 2.468611 0.000000 19 H 5.776083 5.441711 3.724596 0.000000 20 H 8.370658 7.077672 4.647324 3.472522 0.000000 21 H 8.044262 6.992076 4.680305 2.920190 1.747492 22 H 10.232620 9.360755 7.039735 4.571040 2.659929 23 H 9.702298 8.841363 6.613028 4.363893 2.605023 24 H 10.000014 9.510249 7.410477 4.359918 3.695957 21 22 23 24 21 H 0.000000 22 H 2.920454 0.000000 23 H 3.592606 1.756381 0.000000 24 H 3.902919 1.789448 1.784169 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.463795 -0.528723 0.494297 2 6 0 3.039152 -0.545268 0.002300 3 8 0 2.417473 -1.585003 -0.103125 4 6 0 2.444714 0.802453 -0.379383 5 6 0 0.950575 1.077282 -0.143018 6 8 0 0.589189 2.223393 0.061378 7 7 0 0.136711 -0.009343 -0.227708 8 6 0 -1.264504 -0.078576 -0.083491 9 6 0 -2.083371 1.041837 0.086570 10 6 0 -3.458277 0.870229 0.208915 11 6 0 -4.034012 -0.394155 0.165292 12 6 0 -3.215464 -1.506929 -0.004252 13 6 0 -1.843174 -1.352633 -0.127980 14 1 0 -1.209519 -2.223352 -0.259455 15 1 0 -3.645390 -2.500888 -0.040512 16 1 0 -5.106241 -0.512908 0.262113 17 1 0 -4.084759 1.744671 0.340942 18 1 0 -1.641547 2.024656 0.125624 19 1 0 0.626829 -0.894295 -0.329147 20 1 0 2.987676 1.615599 0.101255 21 1 0 2.621049 0.916028 -1.457564 22 1 0 5.101693 0.029051 -0.197116 23 1 0 4.509099 -0.008121 1.455859 24 1 0 4.834241 -1.545261 0.610434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537910 0.3991923 0.3368404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.2028465877 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.64D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000309 0.000020 0.000076 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093533890 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055994 -0.000211672 -0.000164109 2 6 -0.000193955 0.000085977 0.000105813 3 8 -0.000000862 0.000074967 -0.000000188 4 6 0.000292058 -0.000288067 -0.000349934 5 6 -0.000134703 0.000141692 0.000372330 6 8 0.000083813 -0.000099410 0.000002968 7 7 0.000114851 0.000182593 -0.000056293 8 6 -0.000067084 -0.000047822 -0.000032516 9 6 -0.000033919 0.000019842 -0.000273015 10 6 0.000022173 0.000068327 0.000180891 11 6 -0.000038056 0.000108735 0.000079912 12 6 0.000053219 -0.000052886 0.000070732 13 6 0.000120009 -0.000181475 -0.000005729 14 1 -0.000028395 0.000033481 -0.000000856 15 1 -0.000004739 -0.000008290 -0.000033384 16 1 -0.000011659 -0.000006058 -0.000034779 17 1 0.000005459 -0.000009636 -0.000026537 18 1 -0.000035072 -0.000052601 -0.000029226 19 1 -0.000110868 0.000004813 0.000014588 20 1 -0.000041959 0.000012594 0.000064279 21 1 -0.000036909 0.000052041 0.000049211 22 1 0.000009142 0.000088023 0.000011875 23 1 -0.000002115 0.000044794 0.000018556 24 1 -0.000016420 0.000040038 0.000035410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372330 RMS 0.000112983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000250273 RMS 0.000061557 Search for a local minimum. Step number 17 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -4.46D-06 DEPred=-3.76D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 1.9605D+00 1.1446D-01 Trust test= 1.19D+00 RLast= 3.82D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00224 0.00583 0.01277 0.01672 Eigenvalues --- 0.02210 0.02416 0.02806 0.02829 0.02836 Eigenvalues --- 0.02844 0.02852 0.02863 0.02865 0.02869 Eigenvalues --- 0.03429 0.03768 0.04379 0.06251 0.06626 Eigenvalues --- 0.07179 0.10136 0.13896 0.15209 0.15806 Eigenvalues --- 0.16000 0.16000 0.16005 0.16010 0.16011 Eigenvalues --- 0.16178 0.16204 0.21996 0.22051 0.22470 Eigenvalues --- 0.22913 0.23959 0.24413 0.24951 0.26111 Eigenvalues --- 0.27990 0.28409 0.30760 0.32018 0.32078 Eigenvalues --- 0.32143 0.32208 0.32467 0.32882 0.33168 Eigenvalues --- 0.33214 0.33297 0.34578 0.36524 0.44051 Eigenvalues --- 0.45713 0.49910 0.50358 0.50830 0.54246 Eigenvalues --- 0.56218 0.56724 0.56940 0.59643 0.98018 Eigenvalues --- 1.00097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.31798934D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27267 -0.08751 -0.31216 0.10261 0.02439 Iteration 1 RMS(Cart)= 0.00288112 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84838 0.00011 0.00020 0.00032 0.00051 2.84889 R2 2.06670 -0.00004 -0.00017 -0.00010 -0.00027 2.06643 R3 2.06809 0.00003 0.00004 0.00018 0.00022 2.06831 R4 2.05630 -0.00004 0.00000 -0.00013 -0.00013 2.05618 R5 2.29790 -0.00003 -0.00003 0.00000 -0.00002 2.29788 R6 2.87548 -0.00019 -0.00031 -0.00061 -0.00092 2.87457 R7 2.90542 0.00025 0.00040 0.00059 0.00098 2.90641 R8 2.05887 -0.00004 -0.00009 0.00001 -0.00009 2.05879 R9 2.07566 -0.00001 -0.00012 0.00010 -0.00002 2.07564 R10 2.30357 -0.00013 -0.00020 -0.00002 -0.00022 2.30334 R11 2.57051 -0.00015 -0.00009 -0.00018 -0.00027 2.57025 R12 2.66511 -0.00015 -0.00012 -0.00010 -0.00022 2.66489 R13 1.92125 -0.00007 -0.00025 0.00002 -0.00023 1.92102 R14 2.64210 -0.00003 -0.00004 -0.00001 -0.00005 2.64205 R15 2.64566 0.00011 0.00011 0.00012 0.00023 2.64589 R16 2.62854 0.00017 0.00024 0.00017 0.00041 2.62895 R17 2.03763 0.00001 -0.00005 0.00002 -0.00004 2.03760 R18 2.62668 0.00004 0.00018 -0.00005 0.00013 2.62680 R19 2.04803 -0.00002 -0.00007 0.00000 -0.00007 2.04796 R20 2.63007 0.00016 0.00016 0.00014 0.00030 2.63037 R21 2.04680 -0.00003 -0.00010 -0.00003 -0.00013 2.04668 R22 2.62005 0.00009 0.00019 0.00003 0.00022 2.62027 R23 2.04763 -0.00002 -0.00007 -0.00001 -0.00008 2.04755 R24 2.05012 -0.00004 -0.00012 -0.00004 -0.00016 2.04996 A1 1.92893 0.00001 0.00077 0.00024 0.00101 1.92994 A2 1.90831 -0.00007 -0.00107 -0.00041 -0.00148 1.90684 A3 1.92448 -0.00002 0.00012 -0.00016 -0.00004 1.92444 A4 1.86368 -0.00001 -0.00007 -0.00008 -0.00015 1.86353 A5 1.92341 0.00006 0.00050 0.00055 0.00106 1.92447 A6 1.91402 0.00003 -0.00029 -0.00015 -0.00044 1.91358 A7 2.11870 0.00001 -0.00010 0.00000 -0.00011 2.11859 A8 2.02794 0.00005 -0.00009 0.00011 0.00002 2.02796 A9 2.13631 -0.00006 0.00023 -0.00012 0.00011 2.13642 A10 2.09370 -0.00001 -0.00060 0.00087 0.00027 2.09397 A11 1.93445 0.00005 -0.00019 0.00038 0.00020 1.93465 A12 1.84948 0.00007 0.00092 0.00002 0.00095 1.85043 A13 1.85780 -0.00004 -0.00007 -0.00027 -0.00035 1.85745 A14 1.86339 -0.00007 -0.00022 -0.00066 -0.00088 1.86251 A15 1.85028 0.00000 0.00024 -0.00054 -0.00029 1.84998 A16 2.07367 -0.00004 0.00021 -0.00053 -0.00032 2.07335 A17 2.01427 0.00007 -0.00024 0.00043 0.00019 2.01446 A18 2.19461 -0.00003 0.00001 0.00012 0.00013 2.19474 A19 2.24888 -0.00011 -0.00008 -0.00006 -0.00014 2.24874 A20 1.99666 0.00005 0.00003 0.00004 0.00008 1.99674 A21 2.03358 0.00007 -0.00006 0.00022 0.00017 2.03375 A22 2.15916 -0.00021 -0.00021 -0.00033 -0.00054 2.15862 A23 2.03990 0.00010 0.00003 0.00016 0.00019 2.04009 A24 2.08409 0.00010 0.00018 0.00017 0.00035 2.08444 A25 2.08375 -0.00005 -0.00014 -0.00010 -0.00023 2.08352 A26 2.08845 -0.00002 0.00006 -0.00013 -0.00007 2.08838 A27 2.11097 0.00007 0.00007 0.00023 0.00031 2.11128 A28 2.11635 0.00000 0.00008 -0.00001 0.00007 2.11641 A29 2.07437 -0.00002 -0.00013 -0.00007 -0.00020 2.07417 A30 2.09247 0.00002 0.00005 0.00008 0.00013 2.09260 A31 2.08003 0.00001 -0.00005 0.00005 0.00000 2.08003 A32 2.10246 -0.00002 -0.00004 -0.00006 -0.00011 2.10235 A33 2.10070 0.00001 0.00010 0.00001 0.00010 2.10080 A34 2.09903 0.00000 0.00001 0.00003 0.00003 2.09906 A35 2.09919 0.00003 0.00015 0.00007 0.00021 2.09940 A36 2.08497 -0.00003 -0.00015 -0.00009 -0.00024 2.08472 A37 2.10312 -0.00007 -0.00007 -0.00015 -0.00022 2.10291 A38 2.08612 0.00002 0.00008 -0.00001 0.00007 2.08619 A39 2.09394 0.00005 -0.00001 0.00016 0.00015 2.09409 D1 2.24148 0.00006 0.00474 0.00556 0.01030 2.25179 D2 -0.87736 0.00004 0.00300 0.00594 0.00895 -0.86841 D3 -1.99510 0.00002 0.00447 0.00536 0.00983 -1.98527 D4 1.16924 0.00000 0.00273 0.00574 0.00847 1.17772 D5 0.11059 0.00000 0.00351 0.00481 0.00832 0.11891 D6 -3.00825 -0.00002 0.00177 0.00519 0.00696 -3.00129 D7 -2.55151 0.00000 0.00440 -0.00545 -0.00105 -2.55256 D8 -0.37545 -0.00001 0.00359 -0.00473 -0.00113 -0.37658 D9 1.62427 0.00004 0.00431 -0.00516 -0.00085 1.62342 D10 0.61308 -0.00002 0.00265 -0.00506 -0.00242 0.61066 D11 2.78914 -0.00004 0.00184 -0.00434 -0.00250 2.78664 D12 -1.49432 0.00002 0.00256 -0.00478 -0.00222 -1.49654 D13 2.64058 -0.00002 -0.00253 0.00461 0.00208 2.64266 D14 -0.53687 0.00000 -0.00293 0.00500 0.00207 -0.53480 D15 0.42853 -0.00005 -0.00174 0.00364 0.00191 0.43044 D16 -2.74892 -0.00002 -0.00213 0.00404 0.00190 -2.74702 D17 -1.54213 0.00001 -0.00187 0.00467 0.00279 -1.53934 D18 1.56360 0.00003 -0.00227 0.00506 0.00279 1.56639 D19 -3.12289 -0.00001 -0.00205 0.00128 -0.00077 -3.12366 D20 0.11996 -0.00005 -0.00095 -0.00117 -0.00212 0.11784 D21 -0.02002 0.00001 -0.00248 0.00169 -0.00079 -0.02080 D22 -3.06035 -0.00003 -0.00138 -0.00076 -0.00214 -3.06249 D23 0.08542 -0.00002 -0.00095 -0.00107 -0.00203 0.08339 D24 -3.06572 -0.00001 -0.00061 -0.00068 -0.00129 -3.06701 D25 3.12395 0.00002 -0.00207 0.00142 -0.00065 3.12329 D26 -0.02719 0.00004 -0.00172 0.00181 0.00008 -0.02711 D27 3.13218 0.00002 0.00059 0.00064 0.00122 3.13340 D28 -0.01431 0.00004 0.00071 0.00113 0.00183 -0.01247 D29 0.00036 0.00001 0.00023 0.00024 0.00047 0.00083 D30 3.13706 0.00002 0.00035 0.00073 0.00108 3.13814 D31 -3.13306 -0.00002 -0.00046 -0.00057 -0.00103 -3.13409 D32 0.00955 -0.00001 -0.00035 -0.00046 -0.00081 0.00874 D33 -0.00058 -0.00001 -0.00013 -0.00020 -0.00033 -0.00091 D34 -3.14115 0.00000 -0.00002 -0.00009 -0.00012 -3.14127 D35 -0.00004 -0.00001 -0.00019 -0.00007 -0.00026 -0.00031 D36 3.14102 0.00000 0.00001 -0.00002 -0.00002 3.14101 D37 -3.13668 -0.00002 -0.00031 -0.00057 -0.00088 -3.13756 D38 0.00438 -0.00001 -0.00011 -0.00052 -0.00063 0.00375 D39 -0.00006 0.00000 0.00004 -0.00013 -0.00009 -0.00015 D40 3.14137 0.00000 0.00018 0.00006 0.00023 -3.14158 D41 -3.14111 -0.00001 -0.00016 -0.00018 -0.00034 -3.14146 D42 0.00031 0.00000 -0.00003 0.00001 -0.00002 0.00030 D43 -0.00016 0.00001 0.00006 0.00018 0.00024 0.00008 D44 3.14130 0.00000 -0.00007 0.00016 0.00010 3.14139 D45 -3.14159 0.00000 -0.00007 -0.00002 -0.00009 3.14151 D46 -0.00013 0.00000 -0.00020 -0.00003 -0.00023 -0.00036 D47 0.00048 0.00000 -0.00002 -0.00001 -0.00003 0.00045 D48 3.14105 -0.00001 -0.00013 -0.00012 -0.00024 3.14081 D49 -3.14098 0.00000 0.00011 0.00000 0.00011 -3.14087 D50 -0.00041 0.00000 0.00000 -0.00011 -0.00010 -0.00051 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.016811 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-1.382720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265162 -0.565960 0.431792 2 6 0 -0.249960 -0.366274 1.834481 3 8 0 0.295477 -0.885306 2.789321 4 6 0 -1.498031 0.491809 1.975637 5 6 0 -1.680447 1.384949 3.214378 6 8 0 -2.338037 2.405934 3.110329 7 7 0 -1.110359 0.920056 4.358402 8 6 0 -1.119264 1.492689 5.647075 9 6 0 -1.835341 2.647118 5.977594 10 6 0 -1.788159 3.129537 7.281598 11 6 0 -1.042920 2.485533 8.262466 12 6 0 -0.331919 1.336204 7.929309 13 6 0 -0.368645 0.842509 6.634111 14 1 0 0.187820 -0.053164 6.379383 15 1 0 0.255017 0.819994 8.679673 16 1 0 -1.015436 2.872519 9.273650 17 1 0 -2.346068 4.025334 7.528104 18 1 0 -2.412026 3.152547 5.219571 19 1 0 -0.538421 0.088766 4.234946 20 1 0 -1.623874 1.138796 1.108170 21 1 0 -2.347713 -0.204066 1.960040 22 1 0 -0.543461 -0.881381 -0.233340 23 1 0 0.638334 0.387568 0.045194 24 1 0 1.066666 -1.301811 0.425896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507568 0.000000 3 O 2.379253 1.215983 0.000000 4 C 2.571221 1.521155 2.403164 0.000000 5 C 3.915894 2.648998 3.039574 1.538004 0.000000 6 O 4.773192 3.697701 4.227376 2.378447 1.218877 7 N 4.417982 2.960592 2.774477 2.451786 1.360116 8 C 5.775279 4.329816 3.977827 3.824223 2.498909 9 C 6.744768 5.362774 5.213778 4.557937 3.041779 10 C 8.049389 6.652656 6.375034 5.932538 4.426902 11 C 8.505418 7.076763 6.565757 6.611072 5.205853 12 C 7.758060 6.328670 5.634554 6.125277 4.904230 13 C 6.391734 4.950929 4.267179 4.806234 3.702653 14 H 5.970158 4.576661 3.686814 4.746796 3.946625 15 H 8.363522 6.965549 6.132367 6.937217 5.825344 16 H 9.572957 8.149660 7.608302 7.691662 6.274541 17 H 8.846251 7.489809 7.317664 6.635877 5.101266 18 H 6.627024 5.339987 5.435158 4.293951 2.771354 19 H 3.941876 2.460183 1.932365 2.487523 2.006457 20 H 2.632895 2.163424 3.256864 1.089462 2.121298 21 H 3.048544 2.107758 2.852761 1.098383 2.131567 22 H 1.093509 2.151130 3.136927 2.770638 4.279690 23 H 1.094501 2.135157 3.044338 2.881238 4.051573 24 H 1.088081 2.143093 2.520711 3.492340 4.747730 6 7 8 9 10 6 O 0.000000 7 N 2.296239 0.000000 8 C 2.958802 1.410201 0.000000 9 C 2.920973 2.475909 1.398111 0.000000 10 C 4.269128 3.726432 2.407978 1.391180 0.000000 11 C 5.313020 4.206778 2.798542 2.423774 1.390045 12 C 5.328358 3.678386 2.419295 2.790692 2.399210 13 C 4.328954 2.394787 1.400144 2.416366 2.768529 14 H 4.807685 2.591678 2.152767 3.397961 3.853320 15 H 6.344819 4.532951 3.396736 3.874172 3.385731 16 H 6.320878 5.289686 3.881592 3.403973 2.152076 17 H 4.705238 4.606163 3.384909 2.136447 1.083734 18 H 2.238706 2.723961 2.146887 1.078250 2.154459 19 H 3.142077 1.016562 2.074244 3.356186 4.482212 20 H 2.474734 3.297811 4.580560 5.102063 6.488548 21 H 2.852255 2.923497 4.240553 4.953031 6.304363 22 H 5.020664 4.964941 6.367655 7.259129 8.608776 23 H 4.725213 4.684575 5.974238 6.813076 8.109982 24 H 5.704871 5.014054 6.312545 7.405203 8.647978 11 12 13 14 15 11 C 0.000000 12 C 1.391931 0.000000 13 C 2.409504 1.386585 0.000000 14 H 3.392006 2.145400 1.084791 0.000000 15 H 2.152376 1.083519 2.138640 2.461351 0.000000 16 H 1.083054 2.152838 3.392114 4.287683 2.485904 17 H 2.146734 3.383664 3.852245 4.937033 4.285552 18 H 3.402730 3.868931 3.393023 4.287301 4.952397 19 H 4.713802 3.904749 2.520506 2.268520 4.573821 20 H 7.303092 6.945218 5.674453 5.699886 7.807658 21 H 6.975457 6.485987 5.182564 5.097283 7.278487 22 H 9.152283 8.461162 7.082672 6.704388 9.109008 23 H 8.645902 8.000036 6.680929 6.365467 8.653794 24 H 8.955788 8.075665 6.723107 6.146177 8.560704 16 17 18 19 20 16 H 0.000000 17 H 2.479212 0.000000 18 H 4.297026 2.468894 0.000000 19 H 5.776276 5.441420 3.723793 0.000000 20 H 8.369651 7.075961 4.645427 3.472391 0.000000 21 H 8.045447 6.992222 4.679266 2.921384 1.747256 22 H 10.232173 9.357631 7.035506 4.572394 2.654817 23 H 9.699192 8.839341 6.612411 4.362116 2.609951 24 H 10.002146 9.511393 7.410932 4.361063 3.696088 21 22 23 24 21 H 0.000000 22 H 2.919759 0.000000 23 H 3.596268 1.756261 0.000000 24 H 3.900849 1.789934 1.783930 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.464047 -0.528896 0.494800 2 6 0 3.039284 -0.545107 0.002308 3 8 0 2.417281 -1.584683 -0.102616 4 6 0 2.445122 0.802427 -0.378526 5 6 0 0.950161 1.077059 -0.143741 6 8 0 0.588589 2.223260 0.059118 7 7 0 0.136638 -0.009674 -0.228041 8 6 0 -1.264493 -0.078927 -0.084159 9 6 0 -2.082622 1.041772 0.087350 10 6 0 -3.457685 0.870439 0.210755 11 6 0 -4.033955 -0.393750 0.166446 12 6 0 -3.215889 -1.506785 -0.004998 13 6 0 -1.843514 -1.352924 -0.129628 14 1 0 -1.210231 -2.223621 -0.262337 15 1 0 -3.645998 -2.500594 -0.041933 16 1 0 -5.106110 -0.512060 0.263886 17 1 0 -4.083614 1.745060 0.343914 18 1 0 -1.640256 2.024337 0.126101 19 1 0 0.626812 -0.894385 -0.330082 20 1 0 2.987075 1.615314 0.103584 21 1 0 2.622067 0.918042 -1.456379 22 1 0 5.101221 0.036746 -0.190635 23 1 0 4.506157 -0.016233 1.460893 24 1 0 4.836716 -1.545359 0.603623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537913 0.3991952 0.3368537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.2083838600 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.63D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000003 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093535663 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022533 -0.000049516 -0.000015460 2 6 -0.000058034 0.000013562 -0.000028436 3 8 0.000006099 0.000001656 0.000015985 4 6 0.000087036 -0.000064815 -0.000089648 5 6 -0.000064891 -0.000069092 0.000147855 6 8 0.000015569 0.000046708 -0.000033180 7 7 0.000075672 0.000131859 -0.000031326 8 6 -0.000039223 -0.000024213 0.000002370 9 6 0.000006491 0.000013829 -0.000002800 10 6 0.000024308 -0.000030522 0.000056247 11 6 -0.000035014 0.000029813 -0.000052576 12 6 -0.000003563 -0.000010745 -0.000037334 13 6 0.000023853 0.000003969 0.000043358 14 1 -0.000000755 -0.000005777 -0.000009941 15 1 -0.000001765 -0.000003815 0.000007080 16 1 0.000005483 0.000003511 0.000005988 17 1 0.000000212 0.000009941 -0.000000493 18 1 -0.000009982 -0.000013773 -0.000013308 19 1 -0.000017913 -0.000046458 -0.000013646 20 1 -0.000031607 0.000030323 0.000017832 21 1 -0.000000433 -0.000003293 0.000011146 22 1 -0.000011750 0.000022634 0.000002434 23 1 0.000005729 0.000008515 0.000005726 24 1 0.000001945 0.000005698 0.000012128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147855 RMS 0.000038894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077363 RMS 0.000017926 Search for a local minimum. Step number 18 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.77D-06 DEPred=-1.38D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.9605D+00 7.1034D-02 Trust test= 1.28D+00 RLast= 2.37D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00208 0.00555 0.01231 0.01574 Eigenvalues --- 0.02251 0.02415 0.02769 0.02826 0.02838 Eigenvalues --- 0.02844 0.02854 0.02863 0.02864 0.02873 Eigenvalues --- 0.03419 0.03786 0.04543 0.06229 0.06569 Eigenvalues --- 0.07153 0.09723 0.14108 0.15165 0.15875 Eigenvalues --- 0.15999 0.16001 0.16006 0.16007 0.16046 Eigenvalues --- 0.16162 0.16192 0.21999 0.22081 0.22511 Eigenvalues --- 0.22921 0.23632 0.24128 0.24879 0.25786 Eigenvalues --- 0.27114 0.28426 0.30757 0.32017 0.32085 Eigenvalues --- 0.32159 0.32190 0.32477 0.33021 0.33170 Eigenvalues --- 0.33213 0.33309 0.34923 0.36999 0.44272 Eigenvalues --- 0.45981 0.49888 0.50377 0.51272 0.54548 Eigenvalues --- 0.56217 0.56346 0.57044 0.61155 0.98222 Eigenvalues --- 1.00818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.06901568D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43214 -0.48349 -0.04762 0.12160 -0.02263 Iteration 1 RMS(Cart)= 0.00155805 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84889 0.00000 0.00019 -0.00011 0.00008 2.84897 R2 2.06643 0.00000 -0.00003 -0.00002 -0.00005 2.06638 R3 2.06831 0.00001 0.00007 -0.00002 0.00005 2.06836 R4 2.05618 0.00000 -0.00007 0.00004 -0.00003 2.05614 R5 2.29788 0.00001 -0.00001 0.00005 0.00004 2.29791 R6 2.87457 -0.00003 -0.00037 0.00003 -0.00034 2.87423 R7 2.90641 0.00008 0.00048 0.00003 0.00052 2.90692 R8 2.05879 0.00001 -0.00006 0.00006 0.00001 2.05879 R9 2.07564 0.00000 0.00001 -0.00001 0.00000 2.07565 R10 2.30334 0.00003 -0.00006 0.00004 -0.00002 2.30333 R11 2.57025 -0.00005 -0.00010 -0.00008 -0.00018 2.57006 R12 2.66489 -0.00001 -0.00006 0.00001 -0.00004 2.66485 R13 1.92102 0.00003 -0.00007 0.00008 0.00002 1.92104 R14 2.64205 0.00000 0.00000 -0.00001 -0.00001 2.64204 R15 2.64589 0.00001 0.00009 -0.00003 0.00007 2.64595 R16 2.62895 0.00001 0.00015 -0.00006 0.00010 2.62905 R17 2.03760 0.00001 -0.00002 0.00002 0.00000 2.03760 R18 2.62680 -0.00005 0.00000 -0.00009 -0.00009 2.62671 R19 2.04796 0.00001 -0.00001 0.00002 0.00001 2.04797 R20 2.63037 0.00001 0.00011 -0.00004 0.00008 2.63045 R21 2.04668 0.00001 -0.00003 0.00003 0.00000 2.04667 R22 2.62027 -0.00003 0.00006 -0.00008 -0.00002 2.62024 R23 2.04755 0.00001 -0.00002 0.00002 0.00000 2.04755 R24 2.04996 0.00001 -0.00005 0.00003 -0.00001 2.04994 A1 1.92994 -0.00001 -0.00004 0.00021 0.00017 1.93012 A2 1.90684 -0.00001 -0.00019 -0.00025 -0.00044 1.90640 A3 1.92444 -0.00001 -0.00004 -0.00002 -0.00005 1.92438 A4 1.86353 0.00000 -0.00012 0.00006 -0.00005 1.86348 A5 1.92447 0.00002 0.00027 0.00016 0.00044 1.92491 A6 1.91358 0.00000 0.00010 -0.00018 -0.00008 1.91350 A7 2.11859 -0.00001 0.00004 -0.00018 -0.00013 2.11846 A8 2.02796 0.00004 0.00020 0.00001 0.00021 2.02817 A9 2.13642 -0.00003 -0.00025 0.00018 -0.00007 2.13636 A10 2.09397 0.00002 -0.00011 0.00019 0.00008 2.09405 A11 1.93465 0.00004 0.00041 0.00013 0.00054 1.93519 A12 1.85043 -0.00001 0.00026 -0.00013 0.00014 1.85056 A13 1.85745 -0.00005 -0.00022 -0.00020 -0.00042 1.85703 A14 1.86251 -0.00001 -0.00039 0.00003 -0.00036 1.86215 A15 1.84998 0.00000 0.00004 -0.00004 -0.00001 1.84997 A16 2.07335 -0.00004 -0.00021 -0.00004 -0.00025 2.07310 A17 2.01446 0.00003 0.00007 0.00004 0.00011 2.01458 A18 2.19474 0.00001 0.00015 0.00001 0.00016 2.19491 A19 2.24874 -0.00001 0.00009 0.00000 0.00009 2.24883 A20 1.99674 -0.00001 -0.00001 -0.00011 -0.00012 1.99662 A21 2.03375 0.00002 0.00005 0.00021 0.00026 2.03400 A22 2.15862 -0.00002 -0.00017 0.00004 -0.00014 2.15849 A23 2.04009 0.00002 0.00005 -0.00001 0.00004 2.04013 A24 2.08444 0.00001 0.00013 -0.00003 0.00010 2.08454 A25 2.08352 0.00000 -0.00008 0.00004 -0.00005 2.08347 A26 2.08838 -0.00001 -0.00007 -0.00004 -0.00011 2.08827 A27 2.11128 0.00002 0.00016 0.00000 0.00016 2.11144 A28 2.11641 -0.00001 0.00001 -0.00004 -0.00003 2.11639 A29 2.07417 0.00000 -0.00006 0.00004 -0.00003 2.07414 A30 2.09260 0.00000 0.00005 0.00000 0.00005 2.09266 A31 2.08003 0.00001 0.00002 0.00003 0.00005 2.08008 A32 2.10235 0.00000 -0.00004 0.00002 -0.00002 2.10234 A33 2.10080 -0.00001 0.00002 -0.00005 -0.00003 2.10077 A34 2.09906 0.00001 0.00002 0.00001 0.00003 2.09909 A35 2.09940 -0.00001 0.00006 -0.00006 0.00000 2.09940 A36 2.08472 0.00000 -0.00008 0.00005 -0.00003 2.08470 A37 2.10291 -0.00002 -0.00010 0.00000 -0.00010 2.10281 A38 2.08619 0.00000 0.00000 -0.00002 -0.00003 2.08617 A39 2.09409 0.00002 0.00010 0.00002 0.00012 2.09421 D1 2.25179 0.00002 0.00133 0.00207 0.00340 2.25519 D2 -0.86841 0.00001 0.00122 0.00166 0.00288 -0.86554 D3 -1.98527 0.00001 0.00105 0.00212 0.00317 -1.98210 D4 1.17772 0.00000 0.00094 0.00171 0.00265 1.18037 D5 0.11891 0.00000 0.00103 0.00173 0.00277 0.12168 D6 -3.00129 0.00000 0.00092 0.00132 0.00224 -2.99905 D7 -2.55256 0.00001 0.00076 0.00046 0.00122 -2.55135 D8 -0.37658 0.00000 0.00074 0.00046 0.00120 -0.37538 D9 1.62342 0.00001 0.00113 0.00040 0.00153 1.62495 D10 0.61066 0.00000 0.00064 0.00005 0.00069 0.61135 D11 2.78664 -0.00001 0.00062 0.00005 0.00067 2.78732 D12 -1.49654 0.00001 0.00101 -0.00001 0.00100 -1.49554 D13 2.64266 0.00000 -0.00018 0.00076 0.00058 2.64324 D14 -0.53480 0.00003 0.00015 0.00123 0.00138 -0.53342 D15 0.43044 -0.00003 -0.00046 0.00062 0.00016 0.43060 D16 -2.74702 0.00000 -0.00013 0.00108 0.00096 -2.74606 D17 -1.53934 -0.00001 -0.00023 0.00075 0.00051 -1.53882 D18 1.56639 0.00002 0.00010 0.00121 0.00131 1.56770 D19 -3.12366 0.00001 0.00044 0.00051 0.00094 -3.12272 D20 0.11784 -0.00002 -0.00116 -0.00082 -0.00198 0.11586 D21 -0.02080 0.00004 0.00079 0.00101 0.00180 -0.01901 D22 -3.06249 0.00001 -0.00081 -0.00031 -0.00112 -3.06361 D23 0.08339 -0.00001 -0.00023 -0.00043 -0.00066 0.08273 D24 -3.06701 -0.00001 0.00003 -0.00053 -0.00050 -3.06751 D25 3.12329 0.00002 0.00140 0.00090 0.00230 3.12559 D26 -0.02711 0.00003 0.00166 0.00079 0.00245 -0.02465 D27 3.13340 0.00000 0.00043 -0.00016 0.00027 3.13367 D28 -0.01247 0.00001 0.00069 -0.00014 0.00054 -0.01193 D29 0.00083 0.00000 0.00017 -0.00006 0.00011 0.00094 D30 3.13814 0.00001 0.00042 -0.00004 0.00039 3.13852 D31 -3.13409 0.00000 -0.00034 0.00014 -0.00021 -3.13429 D32 0.00874 0.00000 -0.00025 0.00003 -0.00022 0.00851 D33 -0.00091 0.00000 -0.00010 0.00004 -0.00006 -0.00097 D34 -3.14127 0.00000 -0.00001 -0.00007 -0.00008 -3.14135 D35 -0.00031 0.00000 -0.00009 0.00008 -0.00001 -0.00032 D36 3.14101 0.00000 -0.00002 -0.00007 -0.00009 3.14092 D37 -3.13756 0.00000 -0.00035 0.00006 -0.00029 -3.13785 D38 0.00375 -0.00001 -0.00028 -0.00009 -0.00037 0.00339 D39 -0.00015 0.00000 -0.00006 -0.00008 -0.00014 -0.00029 D40 -3.14158 0.00000 0.00007 -0.00014 -0.00007 3.14153 D41 -3.14146 0.00000 -0.00013 0.00007 -0.00006 -3.14152 D42 0.00030 0.00000 0.00000 0.00001 0.00001 0.00030 D43 0.00008 0.00000 0.00014 0.00005 0.00019 0.00027 D44 3.14139 0.00000 0.00007 0.00009 0.00017 3.14156 D45 3.14151 0.00000 0.00000 0.00011 0.00012 -3.14156 D46 -0.00036 0.00000 -0.00006 0.00015 0.00010 -0.00026 D47 0.00045 0.00000 -0.00005 -0.00004 -0.00009 0.00036 D48 3.14081 0.00000 -0.00014 0.00007 -0.00007 3.14074 D49 -3.14087 0.00000 0.00001 -0.00008 -0.00007 -3.14093 D50 -0.00051 0.00000 -0.00008 0.00003 -0.00005 -0.00056 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007709 0.001800 NO RMS Displacement 0.001558 0.001200 NO Predicted change in Energy=-2.783344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265434 -0.566003 0.432067 2 6 0 -0.250965 -0.367237 1.834461 3 8 0 0.293515 -0.887272 2.789327 4 6 0 -1.498324 0.491586 1.975475 5 6 0 -1.680460 1.384946 3.214439 6 8 0 -2.337923 2.405979 3.110157 7 7 0 -1.109577 0.920607 4.358175 8 6 0 -1.118875 1.492885 5.646979 9 6 0 -1.835781 2.646759 5.977613 10 6 0 -1.788752 3.129160 7.281686 11 6 0 -1.042901 2.485651 8.262346 12 6 0 -0.331207 1.336735 7.929074 13 6 0 -0.367682 0.843073 6.633870 14 1 0 0.189324 -0.052200 6.378944 15 1 0 0.256095 0.820844 8.679371 16 1 0 -1.015489 2.872630 9.273533 17 1 0 -2.347237 4.024576 7.528284 18 1 0 -2.413122 3.151537 5.219657 19 1 0 -0.538785 0.088511 4.234774 20 1 0 -1.624069 1.138966 1.108282 21 1 0 -2.348559 -0.203621 1.960029 22 1 0 -0.543210 -0.877301 -0.234934 23 1 0 0.642156 0.387250 0.048165 24 1 0 1.064790 -1.304161 0.426005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507610 0.000000 3 O 2.379219 1.216003 0.000000 4 C 2.571273 1.520976 2.402976 0.000000 5 C 3.915903 2.649139 3.039781 1.538277 0.000000 6 O 4.773082 3.697773 4.227635 2.378515 1.218869 7 N 4.417578 2.960555 2.774595 2.452029 1.360018 8 C 5.775001 4.329967 3.978211 3.824464 2.498856 9 C 6.744630 5.362977 5.214253 4.558044 3.041617 10 C 8.049297 6.652957 6.375644 5.932708 4.426794 11 C 8.505151 7.076993 6.566319 6.611237 5.205708 12 C 7.757674 6.328844 5.635022 6.125503 4.904141 13 C 6.391298 4.951039 4.267526 4.806510 3.702637 14 H 5.969518 4.576618 3.686943 4.747042 3.946590 15 H 8.363102 6.965733 6.132836 6.937480 5.825285 16 H 9.572695 8.149909 7.608894 7.691824 6.274393 17 H 8.846229 7.490127 7.318301 6.635990 5.101128 18 H 6.626898 5.340060 5.435472 4.293822 2.771017 19 H 3.941541 2.460091 1.932406 2.487493 2.006302 20 H 2.633326 2.163654 3.257097 1.089465 2.121221 21 H 3.049418 2.107709 2.852309 1.098386 2.131536 22 H 1.093482 2.151272 3.137892 2.769838 4.278933 23 H 1.094527 2.134894 3.043013 2.882198 4.051571 24 H 1.088064 2.143078 2.520705 3.492150 4.747952 6 7 8 9 10 6 O 0.000000 7 N 2.296239 0.000000 8 C 2.958934 1.410179 0.000000 9 C 2.921032 2.475793 1.398105 0.000000 10 C 4.269219 3.726379 2.407986 1.391232 0.000000 11 C 5.313048 4.206704 2.798482 2.423761 1.389997 12 C 5.328429 3.678361 2.419248 2.790717 2.399237 13 C 4.329097 2.394829 1.400178 2.416458 2.768628 14 H 4.807764 2.591719 2.152776 3.398013 3.853411 15 H 6.344898 4.532963 3.396702 3.874197 3.385742 16 H 6.320902 5.289611 3.881530 3.403965 2.152022 17 H 4.705294 4.606085 3.384914 2.136480 1.083737 18 H 2.238638 2.723679 2.146813 1.078249 2.154600 19 H 3.142025 1.016570 2.074389 3.356235 4.482369 20 H 2.474351 3.297603 4.580420 5.101828 6.488367 21 H 2.851828 2.924050 4.240737 4.952635 6.304034 22 H 5.019020 4.964867 6.367580 7.258477 8.608291 23 H 4.725668 4.682866 5.972469 6.812042 8.108712 24 H 5.705108 5.013923 6.312719 7.405635 8.648548 11 12 13 14 15 11 C 0.000000 12 C 1.391972 0.000000 13 C 2.409547 1.386574 0.000000 14 H 3.392088 2.145459 1.084783 0.000000 15 H 2.152413 1.083519 2.138614 2.461428 0.000000 16 H 1.083053 2.152855 3.392135 4.287755 2.485916 17 H 2.146725 3.383711 3.852347 4.937127 4.285585 18 H 3.402773 3.868956 3.393056 4.287260 4.952421 19 H 4.713994 3.904997 2.520773 2.268790 4.574122 20 H 7.302872 6.945056 5.674344 5.699750 7.807535 21 H 6.975394 6.486285 5.183071 5.098097 7.278963 22 H 9.152208 8.461556 7.083146 6.705281 9.109744 23 H 8.643811 7.997355 6.678253 6.362149 8.650710 24 H 8.956186 8.075839 6.723107 6.145838 8.560823 16 17 18 19 20 16 H 0.000000 17 H 2.479199 0.000000 18 H 4.297101 2.469069 0.000000 19 H 5.776474 5.441536 3.723608 0.000000 20 H 8.369425 7.075743 4.645045 3.472211 0.000000 21 H 8.045355 6.991646 4.678293 2.921487 1.747254 22 H 10.232105 9.356841 7.034250 4.572867 2.652889 23 H 9.697026 8.838484 6.612136 4.360225 2.612413 24 H 10.002594 9.512083 7.411356 4.360930 3.696529 21 22 23 24 21 H 0.000000 22 H 2.920787 0.000000 23 H 3.598435 1.756225 0.000000 24 H 3.900688 1.790172 1.783887 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.463708 -0.529069 0.495618 2 6 0 3.039475 -0.544962 0.001457 3 8 0 2.417755 -1.584582 -0.104924 4 6 0 2.445258 0.802623 -0.378398 5 6 0 0.950005 1.077088 -0.143483 6 8 0 0.588586 2.223304 0.059513 7 7 0 0.136671 -0.009732 -0.226903 8 6 0 -1.264508 -0.079044 -0.083740 9 6 0 -2.082684 1.041778 0.086690 10 6 0 -3.457831 0.870471 0.209785 11 6 0 -4.033984 -0.393744 0.166195 12 6 0 -3.215834 -1.506905 -0.004364 13 6 0 -1.843425 -1.353148 -0.128613 14 1 0 -1.210007 -2.223853 -0.260561 15 1 0 -3.645927 -2.500736 -0.040877 16 1 0 -5.106156 -0.512043 0.263442 17 1 0 -4.083809 1.745175 0.342190 18 1 0 -1.640243 2.024341 0.124590 19 1 0 0.627002 -0.894212 -0.330276 20 1 0 2.986740 1.615614 0.104073 21 1 0 2.621882 0.919013 -1.456223 22 1 0 5.101126 0.039978 -0.186721 23 1 0 4.503712 -0.019915 1.463684 24 1 0 4.837160 -1.545546 0.601410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536451 0.3991930 0.3368470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.2035428004 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.64D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000007 -0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -593.093536054 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023075 -0.000009986 0.000017593 2 6 0.000030420 0.000011172 -0.000048589 3 8 -0.000013554 -0.000005441 0.000024538 4 6 -0.000027791 0.000018885 0.000025179 5 6 0.000007306 -0.000056756 0.000005932 6 8 -0.000014299 0.000040173 -0.000005371 7 7 0.000032251 0.000044621 -0.000017308 8 6 -0.000015462 -0.000013543 0.000007529 9 6 0.000011163 -0.000005858 0.000037610 10 6 0.000007782 -0.000021686 -0.000009429 11 6 -0.000011911 -0.000003542 -0.000033536 12 6 -0.000006032 -0.000001305 -0.000030634 13 6 -0.000006173 0.000033444 0.000023242 14 1 0.000004411 -0.000007459 -0.000004180 15 1 -0.000000825 0.000000293 0.000009502 16 1 0.000005581 0.000002006 0.000007889 17 1 -0.000000583 0.000005320 0.000003353 18 1 0.000000285 0.000007716 -0.000007993 19 1 0.000002499 -0.000029612 0.000007174 20 1 -0.000000914 0.000003917 -0.000001995 21 1 0.000005885 -0.000012827 -0.000003048 22 1 -0.000000518 -0.000000869 -0.000006105 23 1 0.000010153 0.000003905 0.000001043 24 1 0.000003400 -0.000002569 -0.000002396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056756 RMS 0.000018194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041685 RMS 0.000009759 Search for a local minimum. Step number 19 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -3.92D-07 DEPred=-2.78D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.28D-03 DXMaxT set to 1.17D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00194 0.00503 0.01034 0.01419 Eigenvalues --- 0.02246 0.02418 0.02824 0.02828 0.02844 Eigenvalues --- 0.02848 0.02858 0.02863 0.02866 0.02878 Eigenvalues --- 0.03573 0.03774 0.04439 0.06212 0.06529 Eigenvalues --- 0.07192 0.10317 0.13746 0.15325 0.15882 Eigenvalues --- 0.15995 0.16000 0.16006 0.16010 0.16062 Eigenvalues --- 0.16192 0.16217 0.22004 0.22060 0.22521 Eigenvalues --- 0.22948 0.23933 0.24081 0.25047 0.25526 Eigenvalues --- 0.27841 0.28489 0.31022 0.32012 0.32086 Eigenvalues --- 0.32160 0.32202 0.32486 0.33082 0.33172 Eigenvalues --- 0.33216 0.33323 0.35027 0.37499 0.44615 Eigenvalues --- 0.45993 0.49892 0.50399 0.51212 0.54917 Eigenvalues --- 0.56346 0.56616 0.57210 0.62174 0.98218 Eigenvalues --- 1.01068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.08442961D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42468 -0.48159 0.02134 0.04463 -0.00905 Iteration 1 RMS(Cart)= 0.00076798 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84897 -0.00001 -0.00001 -0.00001 -0.00002 2.84895 R2 2.06638 0.00000 0.00000 -0.00001 -0.00001 2.06637 R3 2.06836 0.00001 0.00000 0.00003 0.00003 2.06839 R4 2.05614 0.00000 -0.00001 0.00001 0.00000 2.05614 R5 2.29791 0.00002 0.00002 0.00001 0.00003 2.29794 R6 2.87423 0.00001 -0.00007 0.00001 -0.00005 2.87417 R7 2.90692 -0.00001 0.00014 -0.00006 0.00008 2.90700 R8 2.05879 0.00000 0.00001 -0.00001 0.00000 2.05879 R9 2.07565 0.00000 0.00000 0.00000 0.00001 2.07566 R10 2.30333 0.00004 0.00002 0.00002 0.00004 2.30337 R11 2.57006 0.00000 -0.00007 0.00002 -0.00004 2.57002 R12 2.66485 0.00000 -0.00002 0.00001 -0.00001 2.66484 R13 1.92104 0.00002 0.00003 0.00001 0.00004 1.92108 R14 2.64204 -0.00001 -0.00001 0.00000 -0.00001 2.64203 R15 2.64595 -0.00001 0.00001 -0.00001 0.00000 2.64596 R16 2.62905 -0.00003 0.00000 -0.00002 -0.00001 2.62903 R17 2.03760 0.00001 0.00001 0.00000 0.00001 2.03761 R18 2.62671 -0.00003 -0.00005 0.00000 -0.00005 2.62666 R19 2.04797 0.00001 0.00001 0.00000 0.00001 2.04797 R20 2.63045 -0.00001 0.00001 -0.00001 0.00000 2.63045 R21 2.04667 0.00001 0.00001 0.00001 0.00001 2.04669 R22 2.62024 -0.00003 -0.00003 -0.00002 -0.00005 2.62020 R23 2.04755 0.00001 0.00001 0.00000 0.00001 2.04756 R24 2.04994 0.00001 0.00001 0.00001 0.00001 2.04996 A1 1.93012 0.00001 -0.00001 0.00015 0.00014 1.93025 A2 1.90640 0.00000 -0.00005 -0.00007 -0.00013 1.90627 A3 1.92438 0.00000 -0.00002 0.00001 -0.00002 1.92437 A4 1.86348 0.00000 -0.00001 0.00002 0.00000 1.86348 A5 1.92491 0.00000 0.00010 0.00000 0.00010 1.92501 A6 1.91350 0.00000 0.00000 -0.00010 -0.00010 1.91340 A7 2.11846 0.00001 -0.00004 0.00007 0.00003 2.11849 A8 2.02817 0.00002 0.00009 0.00005 0.00014 2.02831 A9 2.13636 -0.00004 -0.00004 -0.00012 -0.00016 2.13619 A10 2.09405 -0.00001 0.00003 -0.00003 -0.00001 2.09404 A11 1.93519 0.00001 0.00022 -0.00009 0.00014 1.93533 A12 1.85056 -0.00001 -0.00004 -0.00006 -0.00011 1.85045 A13 1.85703 0.00000 -0.00015 0.00008 -0.00007 1.85696 A14 1.86215 0.00001 -0.00007 0.00010 0.00002 1.86217 A15 1.84997 0.00000 0.00001 0.00002 0.00003 1.85000 A16 2.07310 -0.00001 -0.00006 -0.00002 -0.00009 2.07302 A17 2.01458 0.00001 0.00005 0.00004 0.00009 2.01466 A18 2.19491 -0.00001 0.00002 -0.00001 0.00001 2.19491 A19 2.24883 -0.00001 -0.00001 0.00001 0.00000 2.24883 A20 1.99662 0.00001 -0.00002 0.00011 0.00008 1.99670 A21 2.03400 0.00000 0.00013 -0.00006 0.00007 2.03407 A22 2.15849 0.00000 -0.00006 0.00003 -0.00003 2.15846 A23 2.04013 0.00001 0.00004 -0.00001 0.00002 2.04015 A24 2.08454 -0.00001 0.00002 -0.00001 0.00001 2.08455 A25 2.08347 0.00000 0.00000 0.00001 0.00000 2.08348 A26 2.08827 0.00000 -0.00005 0.00001 -0.00004 2.08823 A27 2.11144 0.00000 0.00005 -0.00002 0.00003 2.11147 A28 2.11639 0.00000 -0.00002 0.00000 -0.00002 2.11637 A29 2.07414 0.00000 0.00001 0.00001 0.00001 2.07415 A30 2.09266 0.00000 0.00001 -0.00001 0.00001 2.09266 A31 2.08008 0.00001 0.00003 0.00000 0.00003 2.08010 A32 2.10234 0.00000 0.00000 0.00002 0.00002 2.10236 A33 2.10077 -0.00001 -0.00002 -0.00002 -0.00004 2.10073 A34 2.09909 0.00000 0.00001 -0.00001 0.00000 2.09909 A35 2.09940 -0.00001 -0.00002 -0.00003 -0.00004 2.09936 A36 2.08470 0.00001 0.00001 0.00003 0.00004 2.08474 A37 2.10281 0.00000 -0.00003 0.00002 -0.00002 2.10279 A38 2.08617 0.00000 -0.00001 -0.00001 -0.00002 2.08615 A39 2.09421 0.00000 0.00005 -0.00001 0.00004 2.09425 D1 2.25519 0.00000 0.00060 0.00062 0.00122 2.25640 D2 -0.86554 0.00001 0.00052 0.00083 0.00134 -0.86420 D3 -1.98210 0.00000 0.00054 0.00068 0.00122 -1.98087 D4 1.18037 0.00001 0.00046 0.00089 0.00135 1.18171 D5 0.12168 0.00000 0.00050 0.00051 0.00101 0.12269 D6 -2.99905 0.00000 0.00041 0.00072 0.00114 -2.99791 D7 -2.55135 0.00000 0.00046 -0.00012 0.00034 -2.55100 D8 -0.37538 0.00000 0.00048 -0.00011 0.00037 -0.37501 D9 1.62495 0.00000 0.00058 -0.00017 0.00041 1.62537 D10 0.61135 0.00001 0.00038 0.00009 0.00047 0.61182 D11 2.78732 0.00001 0.00040 0.00009 0.00049 2.78781 D12 -1.49554 0.00000 0.00050 0.00004 0.00054 -1.49500 D13 2.64324 0.00000 0.00023 0.00004 0.00027 2.64350 D14 -0.53342 0.00001 0.00053 0.00003 0.00056 -0.53286 D15 0.43060 0.00000 0.00003 0.00011 0.00014 0.43074 D16 -2.74606 0.00000 0.00034 0.00010 0.00044 -2.74562 D17 -1.53882 -0.00001 0.00012 0.00001 0.00013 -1.53869 D18 1.56770 0.00000 0.00043 0.00000 0.00043 1.56812 D19 -3.12272 0.00001 0.00053 0.00043 0.00096 -3.12176 D20 0.11586 0.00000 -0.00063 -0.00035 -0.00098 0.11488 D21 -0.01901 0.00002 0.00086 0.00042 0.00128 -0.01773 D22 -3.06361 0.00000 -0.00030 -0.00036 -0.00067 -3.06428 D23 0.08273 -0.00001 -0.00013 -0.00044 -0.00057 0.08217 D24 -3.06751 -0.00001 -0.00012 -0.00039 -0.00051 -3.06802 D25 3.12559 0.00001 0.00105 0.00036 0.00141 3.12700 D26 -0.02465 0.00001 0.00105 0.00042 0.00147 -0.02318 D27 3.13367 0.00000 0.00001 -0.00003 -0.00002 3.13365 D28 -0.01193 0.00000 0.00008 -0.00009 -0.00001 -0.01194 D29 0.00094 0.00000 0.00000 -0.00008 -0.00008 0.00086 D30 3.13852 0.00000 0.00007 -0.00014 -0.00007 3.13845 D31 -3.13429 0.00000 0.00000 0.00003 0.00003 -3.13426 D32 0.00851 0.00000 -0.00003 0.00001 -0.00002 0.00849 D33 -0.00097 0.00000 0.00000 0.00008 0.00009 -0.00088 D34 -3.14135 0.00000 -0.00002 0.00006 0.00003 -3.14131 D35 -0.00032 0.00000 0.00002 0.00002 0.00004 -0.00028 D36 3.14092 0.00000 -0.00004 0.00002 -0.00002 3.14090 D37 -3.13785 0.00000 -0.00005 0.00008 0.00003 -3.13782 D38 0.00339 0.00000 -0.00011 0.00008 -0.00003 0.00336 D39 -0.00029 0.00000 -0.00005 0.00005 0.00000 -0.00029 D40 3.14153 0.00000 -0.00005 -0.00002 -0.00007 3.14146 D41 -3.14152 0.00000 0.00001 0.00005 0.00006 -3.14146 D42 0.00030 0.00000 0.00001 -0.00002 -0.00001 0.00029 D43 0.00027 0.00000 0.00006 -0.00005 0.00001 0.00027 D44 3.14156 0.00000 0.00006 -0.00003 0.00003 3.14159 D45 -3.14156 0.00000 0.00006 0.00002 0.00008 -3.14148 D46 -0.00026 0.00000 0.00006 0.00004 0.00010 -0.00016 D47 0.00036 0.00000 -0.00004 -0.00001 -0.00005 0.00031 D48 3.14074 0.00000 -0.00001 0.00001 0.00000 3.14074 D49 -3.14093 0.00000 -0.00004 -0.00003 -0.00008 -3.14101 D50 -0.00056 0.00000 -0.00001 -0.00001 -0.00002 -0.00058 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002735 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-6.015291D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265244 -0.566285 0.432019 2 6 0 -0.251330 -0.367538 1.834342 3 8 0 0.292708 -0.887995 2.789250 4 6 0 -1.498385 0.491660 1.975458 5 6 0 -1.680082 1.385173 3.214427 6 8 0 -2.337506 2.406256 3.110137 7 7 0 -1.108660 0.921163 4.357999 8 6 0 -1.118399 1.493167 5.646916 9 6 0 -1.835886 2.646646 5.977646 10 6 0 -1.789311 3.128818 7.281811 11 6 0 -1.043313 2.485480 8.262433 12 6 0 -0.330997 1.336974 7.929065 13 6 0 -0.367003 0.843550 6.633783 14 1 0 0.190475 -0.051404 6.378745 15 1 0 0.256398 0.821245 8.679407 16 1 0 -1.016180 2.872287 9.273701 17 1 0 -2.348232 4.023945 7.528489 18 1 0 -2.413323 3.151281 5.219656 19 1 0 -0.538485 0.088595 4.234758 20 1 0 -1.624182 1.139060 1.108289 21 1 0 -2.348758 -0.203389 1.960226 22 1 0 -0.543560 -0.875894 -0.235563 23 1 0 0.643603 0.386670 0.048940 24 1 0 1.063561 -1.305566 0.425844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507600 0.000000 3 O 2.379241 1.216018 0.000000 4 C 2.571349 1.520947 2.402856 0.000000 5 C 3.915901 2.649144 3.039732 1.538319 0.000000 6 O 4.773115 3.697799 4.227657 2.378509 1.218890 7 N 4.417401 2.960509 2.774502 2.452114 1.359995 8 C 5.775029 4.330099 3.978368 3.824528 2.498831 9 C 6.744750 5.363123 5.214449 4.558003 3.041541 10 C 8.049511 6.653180 6.375947 5.932675 4.426719 11 C 8.505350 7.077238 6.566660 6.611238 5.205624 12 C 7.757809 6.329088 5.635353 6.125586 4.904098 13 C 6.391342 4.951237 4.267776 4.806647 3.702638 14 H 5.969442 4.576760 3.687114 4.747221 3.946600 15 H 8.363296 6.966053 6.133251 6.937638 5.825288 16 H 9.572939 8.150185 7.609272 7.691831 6.274319 17 H 8.846488 7.490356 7.318614 6.635920 5.101046 18 H 6.626951 5.340098 5.435552 4.293660 2.770870 19 H 3.941532 2.460185 1.932383 2.487631 2.006349 20 H 2.633529 2.163727 3.257153 1.089465 2.121205 21 H 3.049609 2.107605 2.851895 1.098389 2.131590 22 H 1.093475 2.151356 3.138309 2.769568 4.278614 23 H 1.094545 2.134805 3.042564 2.882812 4.051768 24 H 1.088065 2.143059 2.520767 3.492118 4.748037 6 7 8 9 10 6 O 0.000000 7 N 2.296241 0.000000 8 C 2.958919 1.410174 0.000000 9 C 2.920961 2.475764 1.398101 0.000000 10 C 4.269130 3.726352 2.407978 1.391224 0.000000 11 C 5.312943 4.206657 2.798437 2.423716 1.389970 12 C 5.328368 3.678338 2.419215 2.790694 2.399234 13 C 4.329089 2.394843 1.400180 2.416462 2.768636 14 H 4.807762 2.591728 2.152771 3.398014 3.853427 15 H 6.344869 4.532982 3.396696 3.874178 3.385719 16 H 6.320807 5.289571 3.881493 3.403941 2.152015 17 H 4.705195 4.606061 3.384914 2.136484 1.083741 18 H 2.238499 2.723604 2.146793 1.078257 2.154618 19 H 3.142101 1.016591 2.074443 3.356268 4.482416 20 H 2.474270 3.297553 4.580431 5.101791 6.488357 21 H 2.851784 2.924342 4.240728 4.952313 6.303638 22 H 5.018413 4.964833 6.367610 7.258262 8.608167 23 H 4.726168 4.682318 5.972129 6.812115 8.108814 24 H 5.705288 5.013852 6.312959 7.406030 8.649100 11 12 13 14 15 11 C 0.000000 12 C 1.391975 0.000000 13 C 2.409528 1.386549 0.000000 14 H 3.392093 2.145465 1.084791 0.000000 15 H 2.152393 1.083523 2.138621 2.461485 0.000000 16 H 1.083060 2.152837 3.392104 4.287745 2.485843 17 H 2.146709 3.383713 3.852359 4.937147 4.285557 18 H 3.402751 3.868939 3.393052 4.287242 4.952409 19 H 4.714029 3.905049 2.520850 2.268846 4.574223 20 H 7.302878 6.945105 5.674408 5.699815 7.807651 21 H 6.975100 6.486226 5.183201 5.098442 7.279018 22 H 9.152297 8.461863 7.083473 6.705793 9.110264 23 H 8.643619 7.996830 6.677591 6.361105 8.650071 24 H 8.956734 8.076271 6.723372 6.145912 8.561316 16 17 18 19 20 16 H 0.000000 17 H 2.479203 0.000000 18 H 4.297107 2.469107 0.000000 19 H 5.776511 5.441583 3.723585 0.000000 20 H 8.369450 7.075717 4.644901 3.472322 0.000000 21 H 8.045027 6.991130 4.677805 2.921616 1.747277 22 H 10.232221 9.356590 7.033745 4.573187 2.652117 23 H 9.696875 8.838806 6.612425 4.359730 2.613649 24 H 10.003217 9.512707 7.411669 4.360971 3.696741 21 22 23 24 21 H 0.000000 22 H 2.921043 0.000000 23 H 3.599362 1.756237 0.000000 24 H 3.900390 1.790228 1.783840 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.463804 -0.529014 0.495433 2 6 0 3.039639 -0.544825 0.001103 3 8 0 2.418006 -1.584457 -0.105845 4 6 0 2.445217 0.802737 -0.378398 5 6 0 0.949941 1.077002 -0.143122 6 8 0 0.588494 2.223234 0.059859 7 7 0 0.136714 -0.009921 -0.225861 8 6 0 -1.264521 -0.079168 -0.083261 9 6 0 -2.082724 1.041749 0.086377 10 6 0 -3.457924 0.870550 0.208940 11 6 0 -4.034071 -0.393648 0.165635 12 6 0 -3.215895 -1.506920 -0.004091 13 6 0 -1.843447 -1.353281 -0.127794 14 1 0 -1.209975 -2.224052 -0.259097 15 1 0 -3.646063 -2.500730 -0.040392 16 1 0 -5.106286 -0.511911 0.262525 17 1 0 -4.083932 1.745326 0.340751 18 1 0 -1.640223 2.024302 0.124073 19 1 0 0.627019 -0.894354 -0.329959 20 1 0 2.986637 1.615803 0.104012 21 1 0 2.621599 0.919188 -1.456260 22 1 0 5.101121 0.041422 -0.185830 23 1 0 4.503314 -0.021379 1.464337 24 1 0 4.837673 -1.545484 0.599817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538432 0.3991794 0.3368343 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.2029886117 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.64D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000000 -0.000009 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) = -593.093536133 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015922 0.000005385 0.000017867 2 6 0.000019857 -0.000009528 -0.000017552 3 8 -0.000000090 -0.000004893 0.000002992 4 6 -0.000031325 0.000030168 0.000032348 5 6 0.000015664 -0.000027713 -0.000026280 6 8 -0.000010011 0.000015062 0.000003795 7 7 0.000007441 0.000004576 -0.000005651 8 6 -0.000003683 -0.000003562 0.000002527 9 6 0.000005874 -0.000005116 0.000025586 10 6 0.000001350 -0.000008054 -0.000016983 11 6 0.000001892 -0.000007678 -0.000010034 12 6 -0.000005427 0.000002391 -0.000011048 13 6 -0.000009567 0.000018909 0.000004917 14 1 0.000003319 -0.000003710 -0.000000813 15 1 0.000000709 0.000000114 0.000004483 16 1 0.000001729 0.000000934 0.000003968 17 1 -0.000000673 0.000002573 0.000002733 18 1 0.000002893 0.000007524 -0.000001884 19 1 0.000000882 -0.000004421 0.000002188 20 1 0.000003116 0.000000090 -0.000005756 21 1 0.000002858 -0.000006143 -0.000002014 22 1 0.000000583 -0.000003832 -0.000002079 23 1 0.000005703 0.000000578 0.000000730 24 1 0.000002827 -0.000003655 -0.000004036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032348 RMS 0.000011038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024855 RMS 0.000005253 Search for a local minimum. Step number 20 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -7.82D-08 DEPred=-6.02D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.45D-03 DXMaxT set to 1.17D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00177 0.00461 0.00995 0.01364 Eigenvalues --- 0.02238 0.02417 0.02809 0.02830 0.02837 Eigenvalues --- 0.02844 0.02853 0.02863 0.02866 0.02869 Eigenvalues --- 0.03442 0.03791 0.04451 0.06208 0.06538 Eigenvalues --- 0.07190 0.10129 0.13865 0.15214 0.15850 Eigenvalues --- 0.15995 0.16000 0.16007 0.16010 0.16048 Eigenvalues --- 0.16172 0.16201 0.21996 0.22053 0.22518 Eigenvalues --- 0.22963 0.23973 0.24410 0.24922 0.25774 Eigenvalues --- 0.28396 0.28526 0.30892 0.32009 0.32086 Eigenvalues --- 0.32157 0.32231 0.32487 0.33133 0.33171 Eigenvalues --- 0.33219 0.33298 0.34935 0.37525 0.44831 Eigenvalues --- 0.45781 0.49904 0.50391 0.51401 0.55237 Eigenvalues --- 0.56360 0.56791 0.57625 0.59228 0.97962 Eigenvalues --- 0.99734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.88489409D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41673 -0.45496 -0.00985 0.06100 -0.01292 Iteration 1 RMS(Cart)= 0.00033741 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84895 -0.00001 -0.00003 -0.00003 -0.00006 2.84890 R2 2.06637 0.00000 0.00000 -0.00001 0.00000 2.06636 R3 2.06839 0.00000 0.00001 0.00001 0.00002 2.06841 R4 2.05614 0.00000 0.00001 0.00001 0.00001 2.05616 R5 2.29794 0.00000 0.00001 0.00000 0.00001 2.29795 R6 2.87417 0.00002 0.00003 0.00005 0.00008 2.87425 R7 2.90700 -0.00002 -0.00003 -0.00005 -0.00008 2.90692 R8 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 R9 2.07566 0.00000 0.00000 0.00000 0.00000 2.07565 R10 2.30337 0.00002 0.00002 0.00000 0.00003 2.30339 R11 2.57002 0.00000 0.00000 -0.00001 -0.00001 2.57001 R12 2.66484 0.00000 0.00001 -0.00001 0.00000 2.66485 R13 1.92108 0.00000 0.00002 -0.00001 0.00001 1.92109 R14 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R15 2.64596 -0.00001 -0.00001 0.00000 -0.00001 2.64594 R16 2.62903 -0.00002 -0.00002 -0.00001 -0.00003 2.62900 R17 2.03761 0.00000 0.00000 0.00001 0.00001 2.03762 R18 2.62666 -0.00001 -0.00002 0.00001 -0.00001 2.62665 R19 2.04797 0.00000 0.00001 0.00000 0.00001 2.04798 R20 2.63045 -0.00001 -0.00001 0.00000 -0.00002 2.63043 R21 2.04669 0.00000 0.00001 0.00000 0.00001 2.04670 R22 2.62020 -0.00001 -0.00003 0.00000 -0.00002 2.62017 R23 2.04756 0.00000 0.00001 0.00000 0.00001 2.04757 R24 2.04996 0.00000 0.00001 0.00000 0.00001 2.04997 A1 1.93025 0.00000 0.00003 0.00004 0.00007 1.93033 A2 1.90627 0.00000 0.00000 -0.00005 -0.00005 1.90622 A3 1.92437 0.00000 0.00000 0.00002 0.00002 1.92439 A4 1.86348 0.00000 0.00001 0.00001 0.00002 1.86351 A5 1.92501 0.00000 -0.00001 0.00001 0.00000 1.92500 A6 1.91340 0.00000 -0.00003 -0.00004 -0.00007 1.91333 A7 2.11849 0.00000 0.00002 -0.00001 0.00000 2.11849 A8 2.02831 0.00000 0.00004 -0.00001 0.00003 2.02833 A9 2.13619 0.00000 -0.00006 0.00003 -0.00003 2.13616 A10 2.09404 0.00000 -0.00001 -0.00003 -0.00004 2.09400 A11 1.93533 0.00000 0.00001 -0.00001 0.00000 1.93533 A12 1.85045 -0.00001 -0.00008 0.00000 -0.00008 1.85037 A13 1.85696 0.00000 0.00001 0.00003 0.00003 1.85699 A14 1.86217 0.00001 0.00006 0.00001 0.00006 1.86224 A15 1.85000 0.00000 0.00002 0.00003 0.00004 1.85005 A16 2.07302 0.00001 -0.00002 0.00004 0.00002 2.07304 A17 2.01466 0.00000 0.00002 -0.00001 0.00001 2.01467 A18 2.19491 -0.00001 0.00000 -0.00003 -0.00003 2.19489 A19 2.24883 0.00000 0.00002 -0.00001 0.00001 2.24884 A20 1.99670 0.00000 0.00003 0.00001 0.00003 1.99673 A21 2.03407 0.00000 0.00000 0.00001 0.00001 2.03408 A22 2.15846 0.00001 0.00003 0.00000 0.00003 2.15848 A23 2.04015 0.00000 -0.00001 0.00001 0.00000 2.04015 A24 2.08455 -0.00001 -0.00002 0.00000 -0.00002 2.08452 A25 2.08348 0.00000 0.00001 0.00000 0.00002 2.08349 A26 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A27 2.11147 -0.00001 -0.00001 -0.00001 -0.00002 2.11145 A28 2.11637 0.00000 -0.00001 0.00000 -0.00001 2.11636 A29 2.07415 0.00000 0.00001 0.00000 0.00002 2.07417 A30 2.09266 0.00000 0.00000 0.00000 -0.00001 2.09266 A31 2.08010 0.00000 0.00001 0.00000 0.00000 2.08011 A32 2.10236 0.00000 0.00001 0.00000 0.00001 2.10237 A33 2.10073 0.00000 -0.00002 0.00001 -0.00001 2.10071 A34 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A35 2.09936 0.00000 -0.00003 0.00000 -0.00003 2.09933 A36 2.08474 0.00000 0.00003 0.00000 0.00003 2.08477 A37 2.10279 0.00000 0.00001 0.00000 0.00001 2.10280 A38 2.08615 0.00000 -0.00001 0.00000 -0.00001 2.08614 A39 2.09425 0.00000 0.00000 -0.00001 0.00000 2.09424 D1 2.25640 0.00000 0.00008 0.00042 0.00050 2.25690 D2 -0.86420 0.00000 0.00019 0.00026 0.00045 -0.86375 D3 -1.98087 0.00000 0.00012 0.00042 0.00054 -1.98033 D4 1.18171 0.00000 0.00022 0.00027 0.00049 1.18220 D5 0.12269 0.00000 0.00008 0.00036 0.00044 0.12312 D6 -2.99791 0.00000 0.00019 0.00020 0.00039 -2.99752 D7 -2.55100 0.00000 0.00011 0.00041 0.00051 -2.55049 D8 -0.37501 0.00000 0.00012 0.00040 0.00052 -0.37449 D9 1.62537 0.00000 0.00010 0.00043 0.00053 1.62589 D10 0.61182 0.00000 0.00021 0.00025 0.00046 0.61228 D11 2.78781 0.00000 0.00022 0.00025 0.00047 2.78828 D12 -1.49500 0.00000 0.00021 0.00027 0.00048 -1.49452 D13 2.64350 0.00000 0.00002 0.00008 0.00009 2.64360 D14 -0.53286 0.00000 0.00011 0.00001 0.00012 -0.53274 D15 0.43074 0.00000 0.00000 0.00010 0.00010 0.43085 D16 -2.74562 0.00000 0.00010 0.00003 0.00013 -2.74550 D17 -1.53869 0.00000 -0.00005 0.00006 0.00001 -1.53868 D18 1.56812 0.00000 0.00005 -0.00001 0.00003 1.56816 D19 -3.12176 0.00001 0.00035 0.00013 0.00047 -3.12128 D20 0.11488 0.00000 -0.00025 0.00001 -0.00024 0.11464 D21 -0.01773 0.00000 0.00045 0.00006 0.00050 -0.01723 D22 -3.06428 0.00000 -0.00015 -0.00006 -0.00021 -3.06449 D23 0.08217 0.00000 -0.00015 -0.00016 -0.00031 0.08185 D24 -3.06802 0.00000 -0.00016 -0.00016 -0.00032 -3.06834 D25 3.12700 0.00000 0.00046 -0.00004 0.00041 3.12742 D26 -0.02318 0.00000 0.00045 -0.00004 0.00041 -0.02277 D27 3.13365 0.00000 -0.00006 -0.00001 -0.00008 3.13357 D28 -0.01194 0.00000 -0.00010 -0.00004 -0.00014 -0.01208 D29 0.00086 0.00000 -0.00005 -0.00002 -0.00007 0.00078 D30 3.13845 0.00000 -0.00009 -0.00005 -0.00013 3.13832 D31 -3.13426 0.00000 0.00006 0.00001 0.00007 -3.13419 D32 0.00849 0.00000 0.00003 0.00002 0.00005 0.00855 D33 -0.00088 0.00000 0.00005 0.00002 0.00007 -0.00081 D34 -3.14131 0.00000 0.00002 0.00003 0.00005 -3.14126 D35 -0.00028 0.00000 0.00002 0.00000 0.00003 -0.00025 D36 3.14090 0.00000 0.00000 0.00002 0.00002 3.14092 D37 -3.13782 0.00000 0.00006 0.00003 0.00009 -3.13773 D38 0.00336 0.00000 0.00003 0.00005 0.00008 0.00343 D39 -0.00029 0.00000 0.00001 0.00001 0.00002 -0.00027 D40 3.14146 0.00000 -0.00003 0.00001 -0.00002 3.14144 D41 -3.14146 0.00000 0.00004 0.00000 0.00004 -3.14143 D42 0.00029 0.00000 -0.00001 0.00000 -0.00001 0.00028 D43 0.00027 0.00000 -0.00001 -0.00001 -0.00003 0.00024 D44 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D45 -3.14148 0.00000 0.00003 -0.00001 0.00001 -3.14147 D46 -0.00016 0.00000 0.00005 -0.00002 0.00002 -0.00014 D47 0.00031 0.00000 -0.00001 0.00000 -0.00002 0.00029 D48 3.14074 0.00000 0.00001 -0.00001 0.00000 3.14074 D49 -3.14101 0.00000 -0.00003 0.00000 -0.00003 -3.14104 D50 -0.00058 0.00000 0.00000 0.00000 -0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001434 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.185731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0881 -DE/DX = 0.0 ! ! R5 R(2,3) 1.216 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5209 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5383 -DE/DX = 0.0 ! ! R8 R(4,20) 1.0895 -DE/DX = 0.0 ! ! R9 R(4,21) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.2189 -DE/DX = 0.0 ! ! R11 R(5,7) 1.36 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4102 -DE/DX = 0.0 ! ! R13 R(7,19) 1.0166 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3981 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4002 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3912 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0783 -DE/DX = 0.0 ! ! R18 R(10,11) 1.39 -DE/DX = 0.0 ! ! R19 R(10,17) 1.0837 -DE/DX = 0.0 ! ! R20 R(11,12) 1.392 -DE/DX = 0.0 ! ! R21 R(11,16) 1.0831 -DE/DX = 0.0 ! ! R22 R(12,13) 1.3865 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0835 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,22) 110.5953 -DE/DX = 0.0 ! ! A2 A(2,1,23) 109.2213 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.2582 -DE/DX = 0.0 ! ! A4 A(22,1,23) 106.7697 -DE/DX = 0.0 ! ! A5 A(22,1,24) 110.2947 -DE/DX = 0.0 ! ! A6 A(23,1,24) 109.6299 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3803 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.2135 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.3947 -DE/DX = 0.0 ! ! A10 A(2,4,5) 119.9796 -DE/DX = 0.0 ! ! A11 A(2,4,20) 110.8863 -DE/DX = 0.0 ! ! A12 A(2,4,21) 106.0232 -DE/DX = 0.0 ! ! A13 A(5,4,20) 106.396 -DE/DX = 0.0 ! ! A14 A(5,4,21) 106.6947 -DE/DX = 0.0 ! ! A15 A(20,4,21) 105.9974 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.775 -DE/DX = 0.0 ! ! A17 A(4,5,7) 115.4318 -DE/DX = 0.0 ! ! A18 A(6,5,7) 125.7594 -DE/DX = 0.0 ! ! A19 A(5,7,8) 128.8487 -DE/DX = 0.0 ! ! A20 A(5,7,19) 114.4025 -DE/DX = 0.0 ! ! A21 A(8,7,19) 116.5436 -DE/DX = 0.0 ! ! A22 A(7,8,9) 123.6704 -DE/DX = 0.0 ! ! A23 A(7,8,13) 116.8921 -DE/DX = 0.0 ! ! A24 A(9,8,13) 119.4356 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3743 -DE/DX = 0.0 ! ! A26 A(8,9,18) 119.647 -DE/DX = 0.0 ! ! A27 A(10,9,18) 120.9782 -DE/DX = 0.0 ! ! A28 A(9,10,11) 121.2589 -DE/DX = 0.0 ! ! A29 A(9,10,17) 118.8403 -DE/DX = 0.0 ! ! A30 A(11,10,17) 119.9009 -DE/DX = 0.0 ! ! A31 A(10,11,12) 119.1811 -DE/DX = 0.0 ! ! A32 A(10,11,16) 120.4561 -DE/DX = 0.0 ! ! A33 A(12,11,16) 120.3627 -DE/DX = 0.0 ! ! A34 A(11,12,13) 120.269 -DE/DX = 0.0 ! ! A35 A(11,12,15) 120.2843 -DE/DX = 0.0 ! ! A36 A(13,12,15) 119.4467 -DE/DX = 0.0 ! ! A37 A(8,13,12) 120.481 -DE/DX = 0.0 ! ! A38 A(8,13,14) 119.5274 -DE/DX = 0.0 ! ! A39 A(12,13,14) 119.9916 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 129.2823 -DE/DX = 0.0 ! ! D2 D(22,1,2,4) -49.5148 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -113.4957 -DE/DX = 0.0 ! ! D4 D(23,1,2,4) 67.7072 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 7.0295 -DE/DX = 0.0 ! ! D6 D(24,1,2,4) -171.7676 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) -146.1616 -DE/DX = 0.0 ! ! D8 D(1,2,4,20) -21.4864 -DE/DX = 0.0 ! ! D9 D(1,2,4,21) 93.1266 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) 35.0546 -DE/DX = 0.0 ! ! D11 D(3,2,4,20) 159.7298 -DE/DX = 0.0 ! ! D12 D(3,2,4,21) -85.6572 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 151.4616 -DE/DX = 0.0 ! ! D14 D(2,4,5,7) -30.5308 -DE/DX = 0.0 ! ! D15 D(20,4,5,6) 24.6798 -DE/DX = 0.0 ! ! D16 D(20,4,5,7) -157.3126 -DE/DX = 0.0 ! ! D17 D(21,4,5,6) -88.1606 -DE/DX = 0.0 ! ! D18 D(21,4,5,7) 89.8469 -DE/DX = 0.0 ! ! D19 D(4,5,7,8) -178.8636 -DE/DX = 0.0 ! ! D20 D(4,5,7,19) 6.582 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) -1.0158 -DE/DX = 0.0 ! ! D22 D(6,5,7,19) -175.5702 -DE/DX = 0.0 ! ! D23 D(5,7,8,9) 4.7078 -DE/DX = 0.0 ! ! D24 D(5,7,8,13) -175.7845 -DE/DX = 0.0 ! ! D25 D(19,7,8,9) 179.1641 -DE/DX = 0.0 ! ! D26 D(19,7,8,13) -1.3283 -DE/DX = 0.0 ! ! D27 D(7,8,9,10) 179.5449 -DE/DX = 0.0 ! ! D28 D(7,8,9,18) -0.6841 -DE/DX = 0.0 ! ! D29 D(13,8,9,10) 0.0491 -DE/DX = 0.0 ! ! D30 D(13,8,9,18) 179.8201 -DE/DX = 0.0 ! ! D31 D(7,8,13,12) -179.5799 -DE/DX = 0.0 ! ! D32 D(7,8,13,14) 0.4866 -DE/DX = 0.0 ! ! D33 D(9,8,13,12) -0.0504 -DE/DX = 0.0 ! ! D34 D(9,8,13,14) -179.9838 -DE/DX = 0.0 ! ! D35 D(8,9,10,11) -0.016 -DE/DX = 0.0 ! ! D36 D(8,9,10,17) 179.9603 -DE/DX = 0.0 ! ! D37 D(18,9,10,11) -179.7838 -DE/DX = 0.0 ! ! D38 D(18,9,10,17) 0.1924 -DE/DX = 0.0 ! ! D39 D(9,10,11,12) -0.0166 -DE/DX = 0.0 ! ! D40 D(9,10,11,16) 179.9926 -DE/DX = 0.0 ! ! D41 D(17,10,11,12) -179.9926 -DE/DX = 0.0 ! ! D42 D(17,10,11,16) 0.0166 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 0.0157 -DE/DX = 0.0 ! ! D44 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D45 D(16,11,12,13) -179.9935 -DE/DX = 0.0 ! ! D46 D(16,11,12,15) -0.0092 -DE/DX = 0.0 ! ! D47 D(11,12,13,8) 0.0179 -DE/DX = 0.0 ! ! D48 D(11,12,13,14) 179.951 -DE/DX = 0.0 ! ! D49 D(15,12,13,8) -179.9666 -DE/DX = 0.0 ! ! D50 D(15,12,13,14) -0.0335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265244 -0.566285 0.432019 2 6 0 -0.251330 -0.367538 1.834342 3 8 0 0.292708 -0.887995 2.789250 4 6 0 -1.498385 0.491660 1.975458 5 6 0 -1.680082 1.385173 3.214427 6 8 0 -2.337506 2.406256 3.110137 7 7 0 -1.108660 0.921163 4.357999 8 6 0 -1.118399 1.493167 5.646916 9 6 0 -1.835886 2.646646 5.977646 10 6 0 -1.789311 3.128818 7.281811 11 6 0 -1.043313 2.485480 8.262433 12 6 0 -0.330997 1.336974 7.929065 13 6 0 -0.367003 0.843550 6.633783 14 1 0 0.190475 -0.051404 6.378745 15 1 0 0.256398 0.821245 8.679407 16 1 0 -1.016180 2.872287 9.273701 17 1 0 -2.348232 4.023945 7.528489 18 1 0 -2.413323 3.151281 5.219656 19 1 0 -0.538485 0.088595 4.234758 20 1 0 -1.624182 1.139060 1.108289 21 1 0 -2.348758 -0.203389 1.960226 22 1 0 -0.543560 -0.875894 -0.235563 23 1 0 0.643603 0.386670 0.048940 24 1 0 1.063561 -1.305566 0.425844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507600 0.000000 3 O 2.379241 1.216018 0.000000 4 C 2.571349 1.520947 2.402856 0.000000 5 C 3.915901 2.649144 3.039732 1.538319 0.000000 6 O 4.773115 3.697799 4.227657 2.378509 1.218890 7 N 4.417401 2.960509 2.774502 2.452114 1.359995 8 C 5.775029 4.330099 3.978368 3.824528 2.498831 9 C 6.744750 5.363123 5.214449 4.558003 3.041541 10 C 8.049511 6.653180 6.375947 5.932675 4.426719 11 C 8.505350 7.077238 6.566660 6.611238 5.205624 12 C 7.757809 6.329088 5.635353 6.125586 4.904098 13 C 6.391342 4.951237 4.267776 4.806647 3.702638 14 H 5.969442 4.576760 3.687114 4.747221 3.946600 15 H 8.363296 6.966053 6.133251 6.937638 5.825288 16 H 9.572939 8.150185 7.609272 7.691831 6.274319 17 H 8.846488 7.490356 7.318614 6.635920 5.101046 18 H 6.626951 5.340098 5.435552 4.293660 2.770870 19 H 3.941532 2.460185 1.932383 2.487631 2.006349 20 H 2.633529 2.163727 3.257153 1.089465 2.121205 21 H 3.049609 2.107605 2.851895 1.098389 2.131590 22 H 1.093475 2.151356 3.138309 2.769568 4.278614 23 H 1.094545 2.134805 3.042564 2.882812 4.051768 24 H 1.088065 2.143059 2.520767 3.492118 4.748037 6 7 8 9 10 6 O 0.000000 7 N 2.296241 0.000000 8 C 2.958919 1.410174 0.000000 9 C 2.920961 2.475764 1.398101 0.000000 10 C 4.269130 3.726352 2.407978 1.391224 0.000000 11 C 5.312943 4.206657 2.798437 2.423716 1.389970 12 C 5.328368 3.678338 2.419215 2.790694 2.399234 13 C 4.329089 2.394843 1.400180 2.416462 2.768636 14 H 4.807762 2.591728 2.152771 3.398014 3.853427 15 H 6.344869 4.532982 3.396696 3.874178 3.385719 16 H 6.320807 5.289571 3.881493 3.403941 2.152015 17 H 4.705195 4.606061 3.384914 2.136484 1.083741 18 H 2.238499 2.723604 2.146793 1.078257 2.154618 19 H 3.142101 1.016591 2.074443 3.356268 4.482416 20 H 2.474270 3.297553 4.580431 5.101791 6.488357 21 H 2.851784 2.924342 4.240728 4.952313 6.303638 22 H 5.018413 4.964833 6.367610 7.258262 8.608167 23 H 4.726168 4.682318 5.972129 6.812115 8.108814 24 H 5.705288 5.013852 6.312959 7.406030 8.649100 11 12 13 14 15 11 C 0.000000 12 C 1.391975 0.000000 13 C 2.409528 1.386549 0.000000 14 H 3.392093 2.145465 1.084791 0.000000 15 H 2.152393 1.083523 2.138621 2.461485 0.000000 16 H 1.083060 2.152837 3.392104 4.287745 2.485843 17 H 2.146709 3.383713 3.852359 4.937147 4.285557 18 H 3.402751 3.868939 3.393052 4.287242 4.952409 19 H 4.714029 3.905049 2.520850 2.268846 4.574223 20 H 7.302878 6.945105 5.674408 5.699815 7.807651 21 H 6.975100 6.486226 5.183201 5.098442 7.279018 22 H 9.152297 8.461863 7.083473 6.705793 9.110264 23 H 8.643619 7.996830 6.677591 6.361105 8.650071 24 H 8.956734 8.076271 6.723372 6.145912 8.561316 16 17 18 19 20 16 H 0.000000 17 H 2.479203 0.000000 18 H 4.297107 2.469107 0.000000 19 H 5.776511 5.441583 3.723585 0.000000 20 H 8.369450 7.075717 4.644901 3.472322 0.000000 21 H 8.045027 6.991130 4.677805 2.921616 1.747277 22 H 10.232221 9.356590 7.033745 4.573187 2.652117 23 H 9.696875 8.838806 6.612425 4.359730 2.613649 24 H 10.003217 9.512707 7.411669 4.360971 3.696741 21 22 23 24 21 H 0.000000 22 H 2.921043 0.000000 23 H 3.599362 1.756237 0.000000 24 H 3.900390 1.790228 1.783840 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.463804 -0.529014 0.495433 2 6 0 3.039639 -0.544825 0.001103 3 8 0 2.418006 -1.584457 -0.105845 4 6 0 2.445217 0.802737 -0.378398 5 6 0 0.949941 1.077002 -0.143122 6 8 0 0.588494 2.223234 0.059859 7 7 0 0.136714 -0.009921 -0.225861 8 6 0 -1.264521 -0.079168 -0.083261 9 6 0 -2.082724 1.041749 0.086377 10 6 0 -3.457924 0.870550 0.208940 11 6 0 -4.034071 -0.393648 0.165635 12 6 0 -3.215895 -1.506920 -0.004091 13 6 0 -1.843447 -1.353281 -0.127794 14 1 0 -1.209975 -2.224052 -0.259097 15 1 0 -3.646063 -2.500730 -0.040392 16 1 0 -5.106286 -0.511911 0.262525 17 1 0 -4.083932 1.745326 0.340751 18 1 0 -1.640223 2.024302 0.124073 19 1 0 0.627019 -0.894354 -0.329959 20 1 0 2.986637 1.615803 0.104012 21 1 0 2.621599 0.919188 -1.456260 22 1 0 5.101121 0.041422 -0.185830 23 1 0 4.503314 -0.021379 1.464337 24 1 0 4.837673 -1.545484 0.599817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538432 0.3991794 0.3368343 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14646 -19.10094 -14.35450 -10.29569 -10.28999 Alpha occ. eigenvalues -- -10.22307 -10.20694 -10.19729 -10.17710 -10.17633 Alpha occ. eigenvalues -- -10.17368 -10.17019 -10.16818 -1.08183 -1.05373 Alpha occ. eigenvalues -- -0.95055 -0.85545 -0.80693 -0.76403 -0.75240 Alpha occ. eigenvalues -- -0.73489 -0.64361 -0.62166 -0.58246 -0.56993 Alpha occ. eigenvalues -- -0.54304 -0.50935 -0.50063 -0.49694 -0.47767 Alpha occ. eigenvalues -- -0.46010 -0.44970 -0.44379 -0.43921 -0.42588 Alpha occ. eigenvalues -- -0.42235 -0.41575 -0.40651 -0.38838 -0.36894 Alpha occ. eigenvalues -- -0.36752 -0.35127 -0.31559 -0.29107 -0.26748 Alpha occ. eigenvalues -- -0.25867 -0.22938 Alpha virt. eigenvalues -- -0.05431 -0.02771 -0.01549 -0.01023 0.00798 Alpha virt. eigenvalues -- 0.01780 0.02494 0.02865 0.03326 0.03639 Alpha virt. eigenvalues -- 0.04462 0.04884 0.05386 0.05849 0.06489 Alpha virt. eigenvalues -- 0.06707 0.06845 0.07717 0.08406 0.09047 Alpha virt. eigenvalues -- 0.09775 0.10238 0.10686 0.11401 0.11993 Alpha virt. eigenvalues -- 0.13092 0.13477 0.13496 0.13848 0.14184 Alpha virt. eigenvalues -- 0.14859 0.15575 0.15706 0.16313 0.16843 Alpha virt. eigenvalues -- 0.17541 0.17731 0.18325 0.19247 0.19551 Alpha virt. eigenvalues -- 0.20237 0.20303 0.20718 0.20893 0.21339 Alpha virt. eigenvalues -- 0.22007 0.22625 0.22748 0.22888 0.23441 Alpha virt. eigenvalues -- 0.23681 0.24312 0.24632 0.25004 0.25452 Alpha virt. eigenvalues -- 0.26345 0.26758 0.27311 0.28010 0.28316 Alpha virt. eigenvalues -- 0.29011 0.29975 0.30431 0.31086 0.31439 Alpha virt. eigenvalues -- 0.32236 0.32454 0.32886 0.33555 0.34207 Alpha virt. eigenvalues -- 0.34852 0.35805 0.37809 0.39181 0.39387 Alpha virt. eigenvalues -- 0.40808 0.40906 0.41854 0.43894 0.45202 Alpha virt. eigenvalues -- 0.45976 0.46914 0.48369 0.48851 0.49863 Alpha virt. eigenvalues -- 0.50519 0.51839 0.51943 0.53280 0.53566 Alpha virt. eigenvalues -- 0.53729 0.54272 0.55081 0.55816 0.57088 Alpha virt. eigenvalues -- 0.57538 0.58088 0.58770 0.60832 0.61501 Alpha virt. eigenvalues -- 0.61812 0.62352 0.63225 0.63602 0.64149 Alpha virt. eigenvalues -- 0.64674 0.65934 0.66251 0.66639 0.67800 Alpha virt. eigenvalues -- 0.68032 0.69109 0.69876 0.70167 0.70921 Alpha virt. eigenvalues -- 0.72240 0.73257 0.73959 0.76360 0.76861 Alpha virt. eigenvalues -- 0.77327 0.77703 0.78010 0.78889 0.80357 Alpha virt. eigenvalues -- 0.80726 0.81292 0.82030 0.82318 0.82913 Alpha virt. eigenvalues -- 0.85022 0.85679 0.86240 0.87167 0.87838 Alpha virt. eigenvalues -- 0.88397 0.90130 0.91720 0.92909 0.93580 Alpha virt. eigenvalues -- 0.95550 0.99520 1.00892 1.01822 1.03341 Alpha virt. eigenvalues -- 1.04063 1.05509 1.07820 1.08500 1.10005 Alpha virt. eigenvalues -- 1.11576 1.12130 1.13255 1.14368 1.15110 Alpha virt. eigenvalues -- 1.15663 1.17841 1.18596 1.19342 1.21446 Alpha virt. eigenvalues -- 1.22000 1.23191 1.23757 1.24134 1.24589 Alpha virt. eigenvalues -- 1.26298 1.27569 1.28701 1.29818 1.30193 Alpha virt. eigenvalues -- 1.33098 1.33808 1.34231 1.35958 1.36771 Alpha virt. eigenvalues -- 1.37318 1.40765 1.42106 1.42430 1.43985 Alpha virt. eigenvalues -- 1.45635 1.48826 1.49457 1.50431 1.53764 Alpha virt. eigenvalues -- 1.54272 1.56316 1.57428 1.58190 1.59129 Alpha virt. eigenvalues -- 1.60538 1.63470 1.63871 1.65690 1.67705 Alpha virt. eigenvalues -- 1.69353 1.70548 1.75914 1.76729 1.77182 Alpha virt. eigenvalues -- 1.78395 1.78771 1.82119 1.83503 1.86884 Alpha virt. eigenvalues -- 1.89360 1.92936 1.94097 1.96014 1.97177 Alpha virt. eigenvalues -- 1.99613 1.99935 2.03414 2.05244 2.09619 Alpha virt. eigenvalues -- 2.12323 2.15393 2.18288 2.19820 2.21055 Alpha virt. eigenvalues -- 2.24575 2.26209 2.30223 2.30265 2.32453 Alpha virt. eigenvalues -- 2.33742 2.34905 2.35823 2.38496 2.41610 Alpha virt. eigenvalues -- 2.43883 2.46455 2.50525 2.53317 2.57031 Alpha virt. eigenvalues -- 2.62615 2.64001 2.64143 2.65067 2.66410 Alpha virt. eigenvalues -- 2.67731 2.72338 2.73981 2.75075 2.75474 Alpha virt. eigenvalues -- 2.76837 2.78928 2.80999 2.81471 2.84060 Alpha virt. eigenvalues -- 2.84568 2.85394 2.86778 2.87650 2.89158 Alpha virt. eigenvalues -- 2.90703 2.92298 2.96392 2.99180 3.02177 Alpha virt. eigenvalues -- 3.08114 3.10215 3.11071 3.13349 3.14253 Alpha virt. eigenvalues -- 3.15102 3.17922 3.20653 3.21813 3.23077 Alpha virt. eigenvalues -- 3.27022 3.29044 3.29203 3.29800 3.30539 Alpha virt. eigenvalues -- 3.31084 3.32191 3.33171 3.35581 3.36915 Alpha virt. eigenvalues -- 3.38848 3.40584 3.41986 3.42610 3.44109 Alpha virt. eigenvalues -- 3.44223 3.45874 3.48005 3.48397 3.49975 Alpha virt. eigenvalues -- 3.51786 3.53142 3.57539 3.57795 3.57975 Alpha virt. eigenvalues -- 3.59345 3.60320 3.60831 3.61250 3.61788 Alpha virt. eigenvalues -- 3.63807 3.64704 3.67155 3.69635 3.75513 Alpha virt. eigenvalues -- 3.76024 3.76200 3.76844 3.77307 3.80337 Alpha virt. eigenvalues -- 3.83693 3.85228 3.88397 3.89990 3.93575 Alpha virt. eigenvalues -- 3.95203 3.95469 3.95876 3.97056 3.98884 Alpha virt. eigenvalues -- 4.11385 4.15501 4.17503 4.19855 4.23745 Alpha virt. eigenvalues -- 4.25062 4.34513 4.38614 4.53679 4.54777 Alpha virt. eigenvalues -- 4.62216 4.78808 4.82650 4.99301 5.05050 Alpha virt. eigenvalues -- 5.06595 5.06723 5.11340 5.15829 5.30467 Alpha virt. eigenvalues -- 5.31163 5.36426 5.47301 5.57624 5.75302 Alpha virt. eigenvalues -- 5.97316 6.14707 6.79980 6.83981 6.90877 Alpha virt. eigenvalues -- 6.92156 7.03459 7.07685 7.20795 7.22861 Alpha virt. eigenvalues -- 7.26323 7.30833 23.68984 23.89161 23.96629 Alpha virt. eigenvalues -- 23.99767 24.01221 24.02502 24.10399 24.11066 Alpha virt. eigenvalues -- 24.13611 24.19644 35.71813 49.98568 50.05624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.518093 0.074627 -0.088600 -0.019517 -0.134565 -0.003517 2 C 0.074627 5.160408 0.451852 -0.368444 0.428406 -0.000489 3 O -0.088600 0.451852 8.157607 -0.042083 -0.059922 0.000441 4 C -0.019517 -0.368444 -0.042083 8.891713 -2.300254 -0.104379 5 C -0.134565 0.428406 -0.059922 -2.300254 6.801838 0.540657 6 O -0.003517 -0.000489 0.000441 -0.104379 0.540657 8.181026 7 N -0.012398 -0.052638 -0.007897 -0.029982 0.435197 0.030956 8 C -0.010523 0.007183 -0.077472 -0.546537 0.008862 -0.468133 9 C -0.010577 0.021019 -0.052272 0.149691 0.307360 0.354662 10 C 0.001115 0.011298 -0.001737 -0.154608 -0.042041 0.052558 11 C 0.000226 -0.002652 0.000795 0.029577 0.012489 0.003668 12 C -0.000447 -0.000370 0.013697 0.024495 -0.051233 0.004406 13 C 0.015334 -0.052351 0.120242 0.015764 -0.282396 -0.114356 14 H 0.000276 0.002263 -0.001057 -0.001986 0.006076 0.000063 15 H 0.000003 0.000014 0.000008 0.000131 0.000295 -0.000007 16 H 0.000000 0.000000 0.000000 -0.000016 -0.000081 0.000010 17 H -0.000001 0.000003 -0.000001 0.000200 0.001759 -0.000050 18 H 0.000016 -0.000073 0.000030 0.003900 0.009838 -0.005010 19 H 0.009265 -0.005768 0.022967 0.054154 -0.072974 0.006165 20 H 0.019010 -0.054752 0.001944 0.532786 -0.141750 0.001474 21 H -0.026277 -0.029912 -0.004542 0.367121 0.014236 0.004454 22 H 0.394253 -0.047967 0.003343 -0.000214 0.014935 0.000033 23 H 0.358623 0.012589 0.000648 0.011397 -0.018414 0.000107 24 H 0.447931 -0.068825 0.004861 0.000037 0.001131 0.000027 7 8 9 10 11 12 1 C -0.012398 -0.010523 -0.010577 0.001115 0.000226 -0.000447 2 C -0.052638 0.007183 0.021019 0.011298 -0.002652 -0.000370 3 O -0.007897 -0.077472 -0.052272 -0.001737 0.000795 0.013697 4 C -0.029982 -0.546537 0.149691 -0.154608 0.029577 0.024495 5 C 0.435197 0.008862 0.307360 -0.042041 0.012489 -0.051233 6 O 0.030956 -0.468133 0.354662 0.052558 0.003668 0.004406 7 N 6.748436 -0.134496 0.209984 0.028834 -0.005316 0.036542 8 C -0.134496 8.443459 -1.317368 -0.140149 -0.581620 -0.104078 9 C 0.209984 -1.317368 9.175851 -0.669831 0.225368 -0.632499 10 C 0.028834 -0.140149 -0.669831 7.509342 0.207710 0.445543 11 C -0.005316 -0.581620 0.225368 0.207710 5.252795 0.349779 12 C 0.036542 -0.104078 -0.632499 0.445543 0.349779 5.709333 13 C -0.235741 0.317727 -2.266676 -1.167601 0.261868 0.108849 14 H -0.004655 -0.030774 0.016080 0.001244 0.010097 -0.085234 15 H -0.000472 0.028113 0.005984 0.014111 -0.065168 0.414187 16 H 0.000542 -0.007245 0.026387 -0.067867 0.437214 -0.078112 17 H -0.000325 0.028948 -0.066862 0.428351 -0.077460 0.026579 18 H -0.002888 -0.113647 0.505818 -0.082942 0.033557 -0.010876 19 H 0.356788 -0.095633 0.020185 0.002987 0.002591 0.000240 20 H 0.003244 0.001206 -0.003907 -0.000391 0.000079 -0.000144 21 H -0.000674 0.004027 0.001876 0.000864 -0.000112 0.000203 22 H -0.000285 0.000115 -0.000084 -0.000005 -0.000002 0.000018 23 H 0.000424 -0.000305 -0.000246 -0.000031 -0.000002 0.000052 24 H 0.000116 -0.000082 0.000004 0.000005 -0.000001 -0.000004 13 14 15 16 17 18 1 C 0.015334 0.000276 0.000003 0.000000 -0.000001 0.000016 2 C -0.052351 0.002263 0.000014 0.000000 0.000003 -0.000073 3 O 0.120242 -0.001057 0.000008 0.000000 -0.000001 0.000030 4 C 0.015764 -0.001986 0.000131 -0.000016 0.000200 0.003900 5 C -0.282396 0.006076 0.000295 -0.000081 0.001759 0.009838 6 O -0.114356 0.000063 -0.000007 0.000010 -0.000050 -0.005010 7 N -0.235741 -0.004655 -0.000472 0.000542 -0.000325 -0.002888 8 C 0.317727 -0.030774 0.028113 -0.007245 0.028948 -0.113647 9 C -2.266676 0.016080 0.005984 0.026387 -0.066862 0.505818 10 C -1.167601 0.001244 0.014111 -0.067867 0.428351 -0.082942 11 C 0.261868 0.010097 -0.065168 0.437214 -0.077460 0.033557 12 C 0.108849 -0.085234 0.414187 -0.078112 0.026579 -0.010876 13 C 9.257429 0.417541 -0.061554 0.026437 -0.007174 0.007357 14 H 0.417541 0.580806 -0.006516 -0.000414 0.000094 -0.000364 15 H -0.061554 -0.006516 0.593529 -0.005579 -0.000448 0.000094 16 H 0.026437 -0.000414 -0.005579 0.592876 -0.005753 -0.000354 17 H -0.007174 0.000094 -0.000448 -0.005753 0.592285 -0.005306 18 H 0.007357 -0.000364 0.000094 -0.000354 -0.005306 0.514394 19 H 0.010038 0.011421 -0.000054 -0.000008 0.000026 -0.000254 20 H 0.001379 0.000000 0.000000 0.000000 0.000000 0.000055 21 H -0.000464 0.000005 0.000000 0.000000 0.000000 -0.000028 22 H 0.000129 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000072 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.009265 0.019010 -0.026277 0.394253 0.358623 0.447931 2 C -0.005768 -0.054752 -0.029912 -0.047967 0.012589 -0.068825 3 O 0.022967 0.001944 -0.004542 0.003343 0.000648 0.004861 4 C 0.054154 0.532786 0.367121 -0.000214 0.011397 0.000037 5 C -0.072974 -0.141750 0.014236 0.014935 -0.018414 0.001131 6 O 0.006165 0.001474 0.004454 0.000033 0.000107 0.000027 7 N 0.356788 0.003244 -0.000674 -0.000285 0.000424 0.000116 8 C -0.095633 0.001206 0.004027 0.000115 -0.000305 -0.000082 9 C 0.020185 -0.003907 0.001876 -0.000084 -0.000246 0.000004 10 C 0.002987 -0.000391 0.000864 -0.000005 -0.000031 0.000005 11 C 0.002591 0.000079 -0.000112 -0.000002 -0.000002 -0.000001 12 C 0.000240 -0.000144 0.000203 0.000018 0.000052 -0.000004 13 C 0.010038 0.001379 -0.000464 0.000129 0.000072 -0.000001 14 H 0.011421 0.000000 0.000005 0.000000 0.000000 0.000000 15 H -0.000054 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000026 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000254 0.000055 -0.000028 0.000000 0.000000 0.000000 19 H 0.396275 -0.000301 0.000020 -0.000127 -0.000055 -0.000019 20 H -0.000301 0.524264 -0.032818 -0.000948 -0.001132 0.000360 21 H 0.000020 -0.032818 0.536087 0.000579 0.000378 -0.000345 22 H -0.000127 -0.000948 0.000579 0.542697 -0.026561 -0.023730 23 H -0.000055 -0.001132 0.000378 -0.026561 0.528882 -0.021306 24 H -0.000019 0.000360 -0.000345 -0.023730 -0.021306 0.510804 Mulliken charges: 1 1 C -0.532350 2 C 0.514577 3 O -0.442851 4 C -0.512944 5 C 0.520551 6 O -0.484765 7 N -0.363295 8 C 0.788421 9 C 0.000055 10 C -0.376761 11 C -0.095480 12 C -0.170925 13 C -0.371851 14 H 0.085034 15 H 0.083330 16 H 0.081960 17 H 0.085133 18 H 0.146683 19 H 0.282072 20 H 0.150342 21 H 0.165323 22 H 0.143820 23 H 0.154884 24 H 0.149038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084609 2 C 0.514577 3 O -0.442851 4 C -0.197279 5 C 0.520551 6 O -0.484765 7 N -0.081223 8 C 0.788421 9 C 0.146738 10 C -0.291628 11 C -0.013519 12 C -0.087595 13 C -0.286817 Electronic spatial extent (au): = 3176.6397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8972 Y= -1.2103 Z= -0.2625 Tot= 3.1508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5968 YY= -84.4219 ZZ= -78.3102 XY= 3.1122 XZ= -0.3623 YZ= -0.4016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.5128 YY= -11.3122 ZZ= -5.2005 XY= 3.1122 XZ= -0.3623 YZ= -0.4016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3046 YYY= -17.4550 ZZZ= -1.9036 XYY= -16.1075 XXY= 10.0683 XXZ= 7.6018 XZZ= 23.5622 YZZ= 2.9139 YYZ= -1.0859 XYZ= -3.9737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3068.8540 YYYY= -753.3168 ZZZZ= -123.5091 XXXY= 1.8356 XXXZ= -6.2879 YYYX= -2.3754 YYYZ= 2.5103 ZZZX= 2.2458 ZZZY= -1.2221 XXYY= -680.9472 XXZZ= -626.9398 YYZZ= -144.9839 XXYZ= -2.3843 YYXZ= 0.4304 ZZXY= -4.0486 N-N= 7.372029886117D+02 E-N=-2.857412591042D+03 KE= 5.907108084504D+02 B after Tr= 0.434321 0.340070 -0.084005 Rot= 0.999757 -0.017219 0.013451 -0.002743 Ang= -2.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 O,5,B5,4,A4,2,D3,0 N,5,B6,4,A5,2,D4,0 C,7,B7,5,A6,4,D5,0 C,8,B8,7,A7,5,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,9,A15,8,D14,0 H,9,B17,8,A16,7,D15,0 H,7,B18,5,A17,4,D16,0 H,4,B19,2,A18,1,D17,0 H,4,B20,2,A19,1,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.50760019 B2=1.21601835 B3=1.52094731 B4=1.53831885 B5=1.21889012 B6=1.359995 B7=1.41017376 B8=1.39810061 B9=1.39122436 B10=1.3899698 B11=1.39197491 B12=1.38654937 B13=1.08479069 B14=1.08352261 B15=1.08306006 B16=1.08374101 B17=1.07825715 B18=1.0165912 B19=1.08946461 B20=1.09838932 B21=1.09347524 B22=1.09454502 B23=1.08806452 A1=121.38031595 A2=116.21349543 A3=119.97958328 A4=118.77504307 A5=115.43179551 A6=128.84873267 A7=123.67042426 A8=119.37434459 A9=121.25886003 A10=119.18114069 A11=120.26897695 A12=119.99155871 A13=120.28427919 A14=120.45614403 A15=118.84027454 A16=119.64703165 A17=114.40245425 A18=110.88625721 A19=106.02323142 A20=110.59532726 A21=109.22126284 A22=110.25822978 D1=-178.7971035 D2=-146.16164938 D3=151.46161052 D4=-30.53082329 D5=-178.86360523 D6=4.70782931 D7=179.54491466 D8=-0.01601052 D9=-0.01658235 D10=0.01565153 D11=179.95098196 D12=180. D13=179.99259617 D14=179.96027723 D15=-0.68412062 D16=6.582001 D17=-21.48641796 D18=93.12655878 D19=129.28232139 D20=-113.49565614 D21=7.02946881 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C10H11N1O2\CESCHWARZ\01 -Aug-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H11 O2N\\0,1\C,0.1398808378,-0.7250437721,0.4404448818\C,-0.3766929217,-0. 5262961896,1.8427676997\O,0.1673444649,-1.0467534408,2.7976751354\C,-1 .6237482081,0.3329012603,1.9838831432\C,-1.8054457081,1.2264145281,3.2 22852447\O,-2.4628690946,2.247497937,3.1185630562\N,-1.2340232192,0.76 24049524,4.3664248574\C,-1.2437624572,1.3344081563,5.65534204\C,-1.961 2495957,2.4878878828,5.9860716114\C,-1.9146742764,2.9700596407,7.29023 66153\C,-1.168675995,2.3267219378,8.2708584575\C,-0.4563600233,1.17821 58334,7.9374910384\C,-0.4923668152,0.6847918524,6.6422090411\H,0.06511 15517,-0.2101629224,6.3871704691\H,0.1310344667,0.6624863907,8.6878323 574\H,-1.1415432593,2.7135283074,9.2821268439\H,-2.4735957258,3.865186 0959,7.5369145753\H,-2.5386864336,2.9925220952,5.2280811837\H,-0.66384 80796,-0.0701631043,4.2431836097\H,-1.7495454447,0.9803016895,1.116714 8353\H,-2.4741212822,-0.3621474731,1.9686515759\H,-0.6689231315,-1.034 6529136,-0.2271376449\H,0.5182396292,0.2279115806,0.0573658915\H,0.938 1976863,-1.4643248265,0.4342694567\\Version=EM64L-G09RevD.01\State=1-A \HF=-593.0935361\RMSD=4.650e-09\RMSF=1.104e-05\Dipole=0.3727804,-0.806 7883,-0.8641414\Quadrupole=-5.7859048,-4.8307644,10.6166692,2.0920422, -1.2097863,5.7545288\PG=C01 [X(C10H11N1O2)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 6 hours 57 minutes 40.2 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 1 01:24:58 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=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-13362/401940/Gau-8098.chk" --------- C10H11O2N --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2652441822,-0.5662853212,0.4320192837 C,0,-0.2513295774,-0.3675377387,1.8343421016 O,0,0.2927078093,-0.8879949899,2.7892495373 C,0,-1.4983848637,0.4916597112,1.9754575451 C,0,-1.6800823638,1.385172979,3.2144268489 O,0,-2.3375057502,2.4062563879,3.1101374581 N,0,-1.1086598749,0.9211634033,4.3579992593 C,0,-1.1183991129,1.4931666072,5.6469164419 C,0,-1.8358862513,2.6466463337,5.9776460133 C,0,-1.7893109321,3.1288180916,7.2818110172 C,0,-1.0433126506,2.4854803887,8.2624328594 C,0,-0.3309966789,1.3369742844,7.9290654403 C,0,-0.3670034708,0.8435503033,6.633783443 H,0,0.190474896,-0.0514044715,6.378744871 H,0,0.256397811,0.8212448416,8.6794067593 H,0,-1.016179915,2.8722867583,9.2737012458 H,0,-2.3482323814,4.0239445468,7.5284889772 H,0,-2.4133230893,3.1512805462,5.2196555856 H,0,-0.5384847353,0.0885953466,4.2347580116 H,0,-1.6241821003,1.1390601404,1.1082892372 H,0,-2.3487579378,-0.2033890222,1.9602259778 H,0,-0.5435597871,-0.8758944627,-0.235563243 H,0,0.6436029736,0.3866700315,0.0489402933 H,0,1.0635610306,-1.3055663756,0.4258438586 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0881 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.216 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5209 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5383 calculate D2E/DX2 analytically ! ! R8 R(4,20) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(4,21) 1.0984 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.2189 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.36 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4102 calculate D2E/DX2 analytically ! ! R13 R(7,19) 1.0166 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3981 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.4002 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3912 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.0783 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.39 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.392 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.0831 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.3865 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 110.5953 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 109.2213 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 110.2582 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 106.7697 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 110.2947 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 109.6299 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3803 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.2135 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.3947 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 119.9796 calculate D2E/DX2 analytically ! ! A11 A(2,4,20) 110.8863 calculate D2E/DX2 analytically ! ! A12 A(2,4,21) 106.0232 calculate D2E/DX2 analytically ! ! A13 A(5,4,20) 106.396 calculate D2E/DX2 analytically ! ! A14 A(5,4,21) 106.6947 calculate D2E/DX2 analytically ! ! A15 A(20,4,21) 105.9974 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.775 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 115.4318 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 125.7594 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 128.8487 calculate D2E/DX2 analytically ! ! A20 A(5,7,19) 114.4025 calculate D2E/DX2 analytically ! ! A21 A(8,7,19) 116.5436 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 123.6704 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 116.8921 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 119.4356 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.3743 calculate D2E/DX2 analytically ! ! A26 A(8,9,18) 119.647 calculate D2E/DX2 analytically ! ! A27 A(10,9,18) 120.9782 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 121.2589 calculate D2E/DX2 analytically ! ! A29 A(9,10,17) 118.8403 calculate D2E/DX2 analytically ! ! A30 A(11,10,17) 119.9009 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 119.1811 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 120.4561 calculate D2E/DX2 analytically ! ! A33 A(12,11,16) 120.3627 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 120.269 calculate D2E/DX2 analytically ! ! A35 A(11,12,15) 120.2843 calculate D2E/DX2 analytically ! ! A36 A(13,12,15) 119.4467 calculate D2E/DX2 analytically ! ! A37 A(8,13,12) 120.481 calculate D2E/DX2 analytically ! ! A38 A(8,13,14) 119.5274 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 119.9916 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) 129.2823 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,4) -49.5148 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) -113.4957 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,4) 67.7072 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,3) 7.0295 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,4) -171.7676 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) -146.1616 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,20) -21.4864 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,21) 93.1266 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,5) 35.0546 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,20) 159.7298 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,21) -85.6572 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,6) 151.4616 calculate D2E/DX2 analytically ! ! D14 D(2,4,5,7) -30.5308 calculate D2E/DX2 analytically ! ! D15 D(20,4,5,6) 24.6798 calculate D2E/DX2 analytically ! ! D16 D(20,4,5,7) -157.3126 calculate D2E/DX2 analytically ! ! D17 D(21,4,5,6) -88.1606 calculate D2E/DX2 analytically ! ! D18 D(21,4,5,7) 89.8469 calculate D2E/DX2 analytically ! ! D19 D(4,5,7,8) -178.8636 calculate D2E/DX2 analytically ! ! D20 D(4,5,7,19) 6.582 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,8) -1.0158 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,19) -175.5702 calculate D2E/DX2 analytically ! ! D23 D(5,7,8,9) 4.7078 calculate D2E/DX2 analytically ! ! D24 D(5,7,8,13) -175.7845 calculate D2E/DX2 analytically ! ! D25 D(19,7,8,9) 179.1641 calculate D2E/DX2 analytically ! ! D26 D(19,7,8,13) -1.3283 calculate D2E/DX2 analytically ! ! D27 D(7,8,9,10) 179.5449 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,18) -0.6841 calculate D2E/DX2 analytically ! ! D29 D(13,8,9,10) 0.0491 calculate D2E/DX2 analytically ! ! D30 D(13,8,9,18) 179.8201 calculate D2E/DX2 analytically ! ! D31 D(7,8,13,12) -179.5799 calculate D2E/DX2 analytically ! ! D32 D(7,8,13,14) 0.4866 calculate D2E/DX2 analytically ! ! D33 D(9,8,13,12) -0.0504 calculate D2E/DX2 analytically ! ! D34 D(9,8,13,14) -179.9838 calculate D2E/DX2 analytically ! ! D35 D(8,9,10,11) -0.016 calculate D2E/DX2 analytically ! ! D36 D(8,9,10,17) 179.9603 calculate D2E/DX2 analytically ! ! D37 D(18,9,10,11) -179.7838 calculate D2E/DX2 analytically ! ! D38 D(18,9,10,17) 0.1924 calculate D2E/DX2 analytically ! ! D39 D(9,10,11,12) -0.0166 calculate D2E/DX2 analytically ! ! D40 D(9,10,11,16) 179.9926 calculate D2E/DX2 analytically ! ! D41 D(17,10,11,12) -179.9926 calculate D2E/DX2 analytically ! ! D42 D(17,10,11,16) 0.0166 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,13) 0.0157 calculate D2E/DX2 analytically ! ! D44 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D45 D(16,11,12,13) -179.9935 calculate D2E/DX2 analytically ! ! D46 D(16,11,12,15) -0.0092 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,8) 0.0179 calculate D2E/DX2 analytically ! ! D48 D(11,12,13,14) 179.951 calculate D2E/DX2 analytically ! ! D49 D(15,12,13,8) -179.9666 calculate D2E/DX2 analytically ! ! D50 D(15,12,13,14) -0.0335 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 0.265244 -0.566285 0.432019 2 6 0 -0.251330 -0.367538 1.834342 3 8 0 0.292708 -0.887995 2.789250 4 6 0 -1.498385 0.491660 1.975458 5 6 0 -1.680082 1.385173 3.214427 6 8 0 -2.337506 2.406256 3.110137 7 7 0 -1.108660 0.921163 4.357999 8 6 0 -1.118399 1.493167 5.646916 9 6 0 -1.835886 2.646646 5.977646 10 6 0 -1.789311 3.128818 7.281811 11 6 0 -1.043313 2.485480 8.262433 12 6 0 -0.330997 1.336974 7.929065 13 6 0 -0.367003 0.843550 6.633783 14 1 0 0.190475 -0.051404 6.378745 15 1 0 0.256398 0.821245 8.679407 16 1 0 -1.016180 2.872287 9.273701 17 1 0 -2.348232 4.023945 7.528489 18 1 0 -2.413323 3.151281 5.219656 19 1 0 -0.538485 0.088595 4.234758 20 1 0 -1.624182 1.139060 1.108289 21 1 0 -2.348758 -0.203389 1.960226 22 1 0 -0.543560 -0.875894 -0.235563 23 1 0 0.643603 0.386670 0.048940 24 1 0 1.063561 -1.305566 0.425844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507600 0.000000 3 O 2.379241 1.216018 0.000000 4 C 2.571349 1.520947 2.402856 0.000000 5 C 3.915901 2.649144 3.039732 1.538319 0.000000 6 O 4.773115 3.697799 4.227657 2.378509 1.218890 7 N 4.417401 2.960509 2.774502 2.452114 1.359995 8 C 5.775029 4.330099 3.978368 3.824528 2.498831 9 C 6.744750 5.363123 5.214449 4.558003 3.041541 10 C 8.049511 6.653180 6.375947 5.932675 4.426719 11 C 8.505350 7.077238 6.566660 6.611238 5.205624 12 C 7.757809 6.329088 5.635353 6.125586 4.904098 13 C 6.391342 4.951237 4.267776 4.806647 3.702638 14 H 5.969442 4.576760 3.687114 4.747221 3.946600 15 H 8.363296 6.966053 6.133251 6.937638 5.825288 16 H 9.572939 8.150185 7.609272 7.691831 6.274319 17 H 8.846488 7.490356 7.318614 6.635920 5.101046 18 H 6.626951 5.340098 5.435552 4.293660 2.770870 19 H 3.941532 2.460185 1.932383 2.487631 2.006349 20 H 2.633529 2.163727 3.257153 1.089465 2.121205 21 H 3.049609 2.107605 2.851895 1.098389 2.131590 22 H 1.093475 2.151356 3.138309 2.769568 4.278614 23 H 1.094545 2.134805 3.042564 2.882812 4.051768 24 H 1.088065 2.143059 2.520767 3.492118 4.748037 6 7 8 9 10 6 O 0.000000 7 N 2.296241 0.000000 8 C 2.958919 1.410174 0.000000 9 C 2.920961 2.475764 1.398101 0.000000 10 C 4.269130 3.726352 2.407978 1.391224 0.000000 11 C 5.312943 4.206657 2.798437 2.423716 1.389970 12 C 5.328368 3.678338 2.419215 2.790694 2.399234 13 C 4.329089 2.394843 1.400180 2.416462 2.768636 14 H 4.807762 2.591728 2.152771 3.398014 3.853427 15 H 6.344869 4.532982 3.396696 3.874178 3.385719 16 H 6.320807 5.289571 3.881493 3.403941 2.152015 17 H 4.705195 4.606061 3.384914 2.136484 1.083741 18 H 2.238499 2.723604 2.146793 1.078257 2.154618 19 H 3.142101 1.016591 2.074443 3.356268 4.482416 20 H 2.474270 3.297553 4.580431 5.101791 6.488357 21 H 2.851784 2.924342 4.240728 4.952313 6.303638 22 H 5.018413 4.964833 6.367610 7.258262 8.608167 23 H 4.726168 4.682318 5.972129 6.812115 8.108814 24 H 5.705288 5.013852 6.312959 7.406030 8.649100 11 12 13 14 15 11 C 0.000000 12 C 1.391975 0.000000 13 C 2.409528 1.386549 0.000000 14 H 3.392093 2.145465 1.084791 0.000000 15 H 2.152393 1.083523 2.138621 2.461485 0.000000 16 H 1.083060 2.152837 3.392104 4.287745 2.485843 17 H 2.146709 3.383713 3.852359 4.937147 4.285557 18 H 3.402751 3.868939 3.393052 4.287242 4.952409 19 H 4.714029 3.905049 2.520850 2.268846 4.574223 20 H 7.302878 6.945105 5.674408 5.699815 7.807651 21 H 6.975100 6.486226 5.183201 5.098442 7.279018 22 H 9.152297 8.461863 7.083473 6.705793 9.110264 23 H 8.643619 7.996830 6.677591 6.361105 8.650071 24 H 8.956734 8.076271 6.723372 6.145912 8.561316 16 17 18 19 20 16 H 0.000000 17 H 2.479203 0.000000 18 H 4.297107 2.469107 0.000000 19 H 5.776511 5.441583 3.723585 0.000000 20 H 8.369450 7.075717 4.644901 3.472322 0.000000 21 H 8.045027 6.991130 4.677805 2.921616 1.747277 22 H 10.232221 9.356590 7.033745 4.573187 2.652117 23 H 9.696875 8.838806 6.612425 4.359730 2.613649 24 H 10.003217 9.512707 7.411669 4.360971 3.696741 21 22 23 24 21 H 0.000000 22 H 2.921043 0.000000 23 H 3.599362 1.756237 0.000000 24 H 3.900390 1.790228 1.783840 0.000000 Stoichiometry C10H11NO2 Framework group C1[X(C10H11NO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.463804 -0.529014 0.495433 2 6 0 3.039639 -0.544825 0.001103 3 8 0 2.418006 -1.584457 -0.105845 4 6 0 2.445217 0.802737 -0.378398 5 6 0 0.949941 1.077002 -0.143122 6 8 0 0.588494 2.223234 0.059859 7 7 0 0.136714 -0.009921 -0.225861 8 6 0 -1.264521 -0.079168 -0.083261 9 6 0 -2.082724 1.041749 0.086377 10 6 0 -3.457924 0.870550 0.208940 11 6 0 -4.034071 -0.393648 0.165635 12 6 0 -3.215895 -1.506920 -0.004091 13 6 0 -1.843447 -1.353281 -0.127794 14 1 0 -1.209975 -2.224052 -0.259097 15 1 0 -3.646063 -2.500730 -0.040392 16 1 0 -5.106286 -0.511911 0.262525 17 1 0 -4.083932 1.745326 0.340751 18 1 0 -1.640223 2.024302 0.124073 19 1 0 0.627019 -0.894354 -0.329959 20 1 0 2.986637 1.615803 0.104012 21 1 0 2.621599 0.919188 -1.456260 22 1 0 5.101121 0.041422 -0.185830 23 1 0 4.503314 -0.021379 1.464337 24 1 0 4.837673 -1.545484 0.599817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538432 0.3991794 0.3368343 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 443 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 634 primitive gaussians, 443 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 737.2029886117 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 417 RedAO= T EigKep= 1.64D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/401940/Gau-8098.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) = -593.093536133 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 417 NBasis= 417 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 417 NOA= 47 NOB= 47 NVA= 370 NVB= 370 **** Warning!!: The largest alpha MO coefficient is 0.19246784D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.32D-14 1.33D-09 XBig12= 1.86D+02 8.67D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.32D-14 1.33D-09 XBig12= 5.05D+01 1.78D+00. 72 vectors produced by pass 2 Test12= 2.32D-14 1.33D-09 XBig12= 4.85D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 2.32D-14 1.33D-09 XBig12= 1.97D-03 4.58D-03. 72 vectors produced by pass 4 Test12= 2.32D-14 1.33D-09 XBig12= 4.69D-06 1.82D-04. 66 vectors produced by pass 5 Test12= 2.32D-14 1.33D-09 XBig12= 7.19D-09 6.86D-06. 27 vectors produced by pass 6 Test12= 2.32D-14 1.33D-09 XBig12= 1.42D-11 3.89D-07. 14 vectors produced by pass 7 Test12= 2.32D-14 1.33D-09 XBig12= 1.37D-12 1.38D-07. 10 vectors produced by pass 8 Test12= 2.32D-14 1.33D-09 XBig12= 5.75D-14 3.06D-08. 6 vectors produced by pass 9 Test12= 2.32D-14 1.33D-09 XBig12= 1.08D-15 3.71D-09. 6 vectors produced by pass 10 Test12= 2.32D-14 1.33D-09 XBig12= 2.06D-14 1.44D-08. 6 vectors produced by pass 11 Test12= 2.32D-14 1.33D-09 XBig12= 3.21D-15 6.39D-09. 6 vectors produced by pass 12 Test12= 2.32D-14 1.33D-09 XBig12= 1.79D-14 1.65D-08. 4 vectors produced by pass 13 Test12= 2.32D-14 1.33D-09 XBig12= 2.36D-15 7.22D-09. 4 vectors produced by pass 14 Test12= 2.32D-14 1.33D-09 XBig12= 1.34D-14 1.04D-08. 4 vectors produced by pass 15 Test12= 2.32D-14 1.33D-09 XBig12= 1.97D-14 1.70D-08. 4 vectors produced by pass 16 Test12= 2.32D-14 1.33D-09 XBig12= 1.92D-14 1.57D-08. 4 vectors produced by pass 17 Test12= 2.32D-14 1.33D-09 XBig12= 1.05D-14 9.60D-09. 4 vectors produced by pass 18 Test12= 2.32D-14 1.33D-09 XBig12= 1.08D-14 1.00D-08. 4 vectors produced by pass 19 Test12= 2.32D-14 1.33D-09 XBig12= 1.51D-14 1.18D-08. 4 vectors produced by pass 20 Test12= 2.32D-14 1.33D-09 XBig12= 4.12D-15 5.25D-09. 4 vectors produced by pass 21 Test12= 2.32D-14 1.33D-09 XBig12= 7.58D-15 7.08D-09. 4 vectors produced by pass 22 Test12= 2.32D-14 1.33D-09 XBig12= 8.51D-15 8.11D-09. 4 vectors produced by pass 23 Test12= 2.32D-14 1.33D-09 XBig12= 4.09D-15 5.91D-09. 4 vectors produced by pass 24 Test12= 2.32D-14 1.33D-09 XBig12= 4.03D-15 6.55D-09. 4 vectors produced by pass 25 Test12= 2.32D-14 1.33D-09 XBig12= 8.23D-15 9.12D-09. 4 vectors produced by pass 26 Test12= 2.32D-14 1.33D-09 XBig12= 5.36D-15 8.28D-09. 3 vectors produced by pass 27 Test12= 2.32D-14 1.33D-09 XBig12= 2.07D-15 4.29D-09. 3 vectors produced by pass 28 Test12= 2.32D-14 1.33D-09 XBig12= 4.85D-15 7.73D-09. 3 vectors produced by pass 29 Test12= 2.32D-14 1.33D-09 XBig12= 3.41D-15 4.92D-09. 3 vectors produced by pass 30 Test12= 2.32D-14 1.33D-09 XBig12= 8.99D-15 8.15D-09. 3 vectors produced by pass 31 Test12= 2.32D-14 1.33D-09 XBig12= 6.30D-15 8.81D-09. 3 vectors produced by pass 32 Test12= 2.32D-14 1.33D-09 XBig12= 9.44D-15 9.71D-09. 3 vectors produced by pass 33 Test12= 2.32D-14 1.33D-09 XBig12= 4.12D-15 5.61D-09. 3 vectors produced by pass 34 Test12= 2.32D-14 1.33D-09 XBig12= 3.79D-15 6.80D-09. 3 vectors produced by pass 35 Test12= 2.32D-14 1.33D-09 XBig12= 6.74D-15 7.88D-09. 3 vectors produced by pass 36 Test12= 2.32D-14 1.33D-09 XBig12= 1.10D-15 2.65D-09. 3 vectors produced by pass 37 Test12= 2.32D-14 1.33D-09 XBig12= 1.12D-15 3.31D-09. 3 vectors produced by pass 38 Test12= 2.32D-14 1.33D-09 XBig12= 3.53D-15 5.09D-09. 3 vectors produced by pass 39 Test12= 2.32D-14 1.33D-09 XBig12= 4.00D-15 6.49D-09. 3 vectors produced by pass 40 Test12= 2.32D-14 1.33D-09 XBig12= 1.84D-15 3.97D-09. 3 vectors produced by pass 41 Test12= 2.32D-14 1.33D-09 XBig12= 4.28D-15 8.18D-09. 3 vectors produced by pass 42 Test12= 2.32D-14 1.33D-09 XBig12= 4.43D-15 7.83D-09. 3 vectors produced by pass 43 Test12= 2.32D-14 1.33D-09 XBig12= 6.63D-15 6.91D-09. 3 vectors produced by pass 44 Test12= 2.32D-14 1.33D-09 XBig12= 2.54D-15 4.56D-09. 3 vectors produced by pass 45 Test12= 2.32D-14 1.33D-09 XBig12= 5.62D-15 6.63D-09. 3 vectors produced by pass 46 Test12= 2.32D-14 1.33D-09 XBig12= 2.29D-15 3.96D-09. 3 vectors produced by pass 47 Test12= 2.32D-14 1.33D-09 XBig12= 1.53D-15 3.71D-09. 3 vectors produced by pass 48 Test12= 2.32D-14 1.33D-09 XBig12= 2.22D-15 3.98D-09. 2 vectors produced by pass 49 Test12= 2.32D-14 1.33D-09 XBig12= 1.34D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 6.30D-15 Solved reduced A of dimension 625 with 75 vectors. Isotropic polarizability for W= 0.000000 136.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14646 -19.10093 -14.35450 -10.29569 -10.28999 Alpha occ. eigenvalues -- -10.22307 -10.20694 -10.19729 -10.17710 -10.17633 Alpha occ. eigenvalues -- -10.17368 -10.17019 -10.16818 -1.08183 -1.05373 Alpha occ. eigenvalues -- -0.95055 -0.85545 -0.80693 -0.76403 -0.75240 Alpha occ. eigenvalues -- -0.73489 -0.64361 -0.62166 -0.58246 -0.56993 Alpha occ. eigenvalues -- -0.54304 -0.50935 -0.50063 -0.49694 -0.47767 Alpha occ. eigenvalues -- -0.46010 -0.44970 -0.44379 -0.43921 -0.42588 Alpha occ. eigenvalues -- -0.42235 -0.41575 -0.40651 -0.38838 -0.36894 Alpha occ. eigenvalues -- -0.36752 -0.35127 -0.31559 -0.29108 -0.26748 Alpha occ. eigenvalues -- -0.25866 -0.22938 Alpha virt. eigenvalues -- -0.05431 -0.02771 -0.01549 -0.01023 0.00798 Alpha virt. eigenvalues -- 0.01780 0.02494 0.02865 0.03326 0.03639 Alpha virt. eigenvalues -- 0.04462 0.04884 0.05386 0.05849 0.06489 Alpha virt. eigenvalues -- 0.06707 0.06845 0.07717 0.08406 0.09047 Alpha virt. eigenvalues -- 0.09775 0.10238 0.10686 0.11401 0.11993 Alpha virt. eigenvalues -- 0.13092 0.13477 0.13496 0.13848 0.14184 Alpha virt. eigenvalues -- 0.14859 0.15575 0.15706 0.16313 0.16843 Alpha virt. eigenvalues -- 0.17541 0.17731 0.18325 0.19247 0.19551 Alpha virt. eigenvalues -- 0.20237 0.20303 0.20718 0.20893 0.21339 Alpha virt. eigenvalues -- 0.22007 0.22625 0.22748 0.22888 0.23441 Alpha virt. eigenvalues -- 0.23681 0.24312 0.24632 0.25004 0.25452 Alpha virt. eigenvalues -- 0.26345 0.26758 0.27311 0.28010 0.28316 Alpha virt. eigenvalues -- 0.29011 0.29975 0.30431 0.31086 0.31439 Alpha virt. eigenvalues -- 0.32236 0.32454 0.32886 0.33555 0.34207 Alpha virt. eigenvalues -- 0.34852 0.35805 0.37809 0.39181 0.39387 Alpha virt. eigenvalues -- 0.40808 0.40906 0.41854 0.43894 0.45202 Alpha virt. eigenvalues -- 0.45976 0.46914 0.48369 0.48851 0.49863 Alpha virt. eigenvalues -- 0.50519 0.51839 0.51943 0.53280 0.53566 Alpha virt. eigenvalues -- 0.53729 0.54272 0.55081 0.55816 0.57088 Alpha virt. eigenvalues -- 0.57538 0.58088 0.58770 0.60832 0.61501 Alpha virt. eigenvalues -- 0.61812 0.62352 0.63225 0.63602 0.64149 Alpha virt. eigenvalues -- 0.64674 0.65934 0.66251 0.66639 0.67800 Alpha virt. eigenvalues -- 0.68032 0.69109 0.69876 0.70167 0.70921 Alpha virt. eigenvalues -- 0.72240 0.73257 0.73959 0.76360 0.76861 Alpha virt. eigenvalues -- 0.77327 0.77703 0.78010 0.78889 0.80357 Alpha virt. eigenvalues -- 0.80726 0.81292 0.82030 0.82318 0.82913 Alpha virt. eigenvalues -- 0.85022 0.85679 0.86240 0.87167 0.87838 Alpha virt. eigenvalues -- 0.88397 0.90130 0.91720 0.92909 0.93580 Alpha virt. eigenvalues -- 0.95550 0.99520 1.00892 1.01822 1.03341 Alpha virt. eigenvalues -- 1.04063 1.05509 1.07820 1.08500 1.10005 Alpha virt. eigenvalues -- 1.11576 1.12130 1.13255 1.14368 1.15110 Alpha virt. eigenvalues -- 1.15663 1.17841 1.18596 1.19342 1.21446 Alpha virt. eigenvalues -- 1.22000 1.23191 1.23757 1.24134 1.24589 Alpha virt. eigenvalues -- 1.26298 1.27569 1.28701 1.29818 1.30193 Alpha virt. eigenvalues -- 1.33098 1.33808 1.34231 1.35958 1.36771 Alpha virt. eigenvalues -- 1.37318 1.40765 1.42106 1.42430 1.43985 Alpha virt. eigenvalues -- 1.45635 1.48826 1.49457 1.50431 1.53764 Alpha virt. eigenvalues -- 1.54272 1.56316 1.57428 1.58190 1.59129 Alpha virt. eigenvalues -- 1.60538 1.63470 1.63871 1.65690 1.67705 Alpha virt. eigenvalues -- 1.69353 1.70548 1.75914 1.76729 1.77182 Alpha virt. eigenvalues -- 1.78395 1.78771 1.82119 1.83503 1.86884 Alpha virt. eigenvalues -- 1.89360 1.92936 1.94097 1.96014 1.97177 Alpha virt. eigenvalues -- 1.99613 1.99935 2.03414 2.05244 2.09619 Alpha virt. eigenvalues -- 2.12323 2.15393 2.18288 2.19820 2.21055 Alpha virt. eigenvalues -- 2.24575 2.26209 2.30223 2.30265 2.32453 Alpha virt. eigenvalues -- 2.33742 2.34905 2.35823 2.38496 2.41610 Alpha virt. eigenvalues -- 2.43883 2.46455 2.50525 2.53317 2.57031 Alpha virt. eigenvalues -- 2.62615 2.64001 2.64143 2.65067 2.66410 Alpha virt. eigenvalues -- 2.67731 2.72338 2.73981 2.75075 2.75474 Alpha virt. eigenvalues -- 2.76837 2.78928 2.80999 2.81471 2.84060 Alpha virt. eigenvalues -- 2.84568 2.85394 2.86778 2.87650 2.89158 Alpha virt. eigenvalues -- 2.90703 2.92298 2.96392 2.99180 3.02177 Alpha virt. eigenvalues -- 3.08114 3.10215 3.11071 3.13349 3.14253 Alpha virt. eigenvalues -- 3.15102 3.17922 3.20653 3.21813 3.23077 Alpha virt. eigenvalues -- 3.27022 3.29044 3.29203 3.29800 3.30539 Alpha virt. eigenvalues -- 3.31084 3.32191 3.33171 3.35581 3.36915 Alpha virt. eigenvalues -- 3.38848 3.40584 3.41986 3.42610 3.44109 Alpha virt. eigenvalues -- 3.44223 3.45874 3.48005 3.48397 3.49975 Alpha virt. eigenvalues -- 3.51786 3.53142 3.57539 3.57795 3.57975 Alpha virt. eigenvalues -- 3.59345 3.60320 3.60831 3.61250 3.61788 Alpha virt. eigenvalues -- 3.63807 3.64704 3.67155 3.69635 3.75513 Alpha virt. eigenvalues -- 3.76024 3.76200 3.76844 3.77307 3.80337 Alpha virt. eigenvalues -- 3.83693 3.85228 3.88397 3.89990 3.93575 Alpha virt. eigenvalues -- 3.95203 3.95469 3.95876 3.97056 3.98884 Alpha virt. eigenvalues -- 4.11385 4.15501 4.17503 4.19855 4.23745 Alpha virt. eigenvalues -- 4.25062 4.34513 4.38614 4.53679 4.54777 Alpha virt. eigenvalues -- 4.62216 4.78808 4.82650 4.99301 5.05050 Alpha virt. eigenvalues -- 5.06595 5.06723 5.11340 5.15829 5.30467 Alpha virt. eigenvalues -- 5.31163 5.36426 5.47301 5.57624 5.75302 Alpha virt. eigenvalues -- 5.97316 6.14707 6.79980 6.83981 6.90877 Alpha virt. eigenvalues -- 6.92156 7.03459 7.07685 7.20795 7.22861 Alpha virt. eigenvalues -- 7.26323 7.30833 23.68984 23.89161 23.96629 Alpha virt. eigenvalues -- 23.99767 24.01221 24.02502 24.10399 24.11066 Alpha virt. eigenvalues -- 24.13611 24.19644 35.71813 49.98568 50.05624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.518093 0.074627 -0.088600 -0.019517 -0.134565 -0.003517 2 C 0.074627 5.160408 0.451852 -0.368444 0.428406 -0.000489 3 O -0.088600 0.451852 8.157608 -0.042083 -0.059922 0.000441 4 C -0.019517 -0.368444 -0.042083 8.891713 -2.300254 -0.104379 5 C -0.134565 0.428406 -0.059922 -2.300254 6.801838 0.540657 6 O -0.003517 -0.000489 0.000441 -0.104379 0.540657 8.181026 7 N -0.012398 -0.052638 -0.007897 -0.029982 0.435197 0.030956 8 C -0.010523 0.007183 -0.077472 -0.546538 0.008862 -0.468133 9 C -0.010577 0.021019 -0.052272 0.149691 0.307360 0.354662 10 C 0.001115 0.011298 -0.001737 -0.154608 -0.042041 0.052558 11 C 0.000226 -0.002652 0.000795 0.029577 0.012489 0.003668 12 C -0.000447 -0.000370 0.013697 0.024495 -0.051233 0.004406 13 C 0.015334 -0.052351 0.120242 0.015764 -0.282396 -0.114356 14 H 0.000276 0.002263 -0.001057 -0.001986 0.006076 0.000063 15 H 0.000003 0.000014 0.000008 0.000131 0.000295 -0.000007 16 H 0.000000 0.000000 0.000000 -0.000016 -0.000081 0.000010 17 H -0.000001 0.000003 -0.000001 0.000200 0.001759 -0.000050 18 H 0.000016 -0.000073 0.000030 0.003900 0.009838 -0.005010 19 H 0.009265 -0.005768 0.022967 0.054154 -0.072974 0.006165 20 H 0.019010 -0.054752 0.001944 0.532786 -0.141750 0.001474 21 H -0.026277 -0.029912 -0.004542 0.367121 0.014236 0.004454 22 H 0.394253 -0.047967 0.003343 -0.000214 0.014935 0.000033 23 H 0.358623 0.012589 0.000648 0.011397 -0.018414 0.000107 24 H 0.447931 -0.068825 0.004861 0.000037 0.001131 0.000027 7 8 9 10 11 12 1 C -0.012398 -0.010523 -0.010577 0.001115 0.000226 -0.000447 2 C -0.052638 0.007183 0.021019 0.011298 -0.002652 -0.000370 3 O -0.007897 -0.077472 -0.052272 -0.001737 0.000795 0.013697 4 C -0.029982 -0.546538 0.149691 -0.154608 0.029577 0.024495 5 C 0.435197 0.008862 0.307360 -0.042041 0.012489 -0.051233 6 O 0.030956 -0.468133 0.354662 0.052558 0.003668 0.004406 7 N 6.748435 -0.134496 0.209984 0.028834 -0.005316 0.036542 8 C -0.134496 8.443459 -1.317368 -0.140149 -0.581620 -0.104078 9 C 0.209984 -1.317368 9.175852 -0.669831 0.225369 -0.632499 10 C 0.028834 -0.140149 -0.669831 7.509342 0.207709 0.445543 11 C -0.005316 -0.581620 0.225369 0.207709 5.252795 0.349779 12 C 0.036542 -0.104078 -0.632499 0.445543 0.349779 5.709333 13 C -0.235741 0.317728 -2.266677 -1.167601 0.261868 0.108849 14 H -0.004655 -0.030774 0.016080 0.001244 0.010097 -0.085234 15 H -0.000472 0.028113 0.005984 0.014111 -0.065168 0.414187 16 H 0.000542 -0.007245 0.026387 -0.067867 0.437214 -0.078112 17 H -0.000325 0.028948 -0.066862 0.428351 -0.077460 0.026579 18 H -0.002888 -0.113647 0.505818 -0.082942 0.033557 -0.010876 19 H 0.356788 -0.095633 0.020185 0.002987 0.002591 0.000240 20 H 0.003244 0.001206 -0.003907 -0.000391 0.000079 -0.000144 21 H -0.000674 0.004027 0.001876 0.000864 -0.000112 0.000203 22 H -0.000285 0.000115 -0.000084 -0.000005 -0.000002 0.000018 23 H 0.000424 -0.000305 -0.000246 -0.000031 -0.000002 0.000052 24 H 0.000116 -0.000082 0.000004 0.000005 -0.000001 -0.000004 13 14 15 16 17 18 1 C 0.015334 0.000276 0.000003 0.000000 -0.000001 0.000016 2 C -0.052351 0.002263 0.000014 0.000000 0.000003 -0.000073 3 O 0.120242 -0.001057 0.000008 0.000000 -0.000001 0.000030 4 C 0.015764 -0.001986 0.000131 -0.000016 0.000200 0.003900 5 C -0.282396 0.006076 0.000295 -0.000081 0.001759 0.009838 6 O -0.114356 0.000063 -0.000007 0.000010 -0.000050 -0.005010 7 N -0.235741 -0.004655 -0.000472 0.000542 -0.000325 -0.002888 8 C 0.317728 -0.030774 0.028113 -0.007245 0.028948 -0.113647 9 C -2.266677 0.016080 0.005984 0.026387 -0.066862 0.505818 10 C -1.167601 0.001244 0.014111 -0.067867 0.428351 -0.082942 11 C 0.261868 0.010097 -0.065168 0.437214 -0.077460 0.033557 12 C 0.108849 -0.085234 0.414187 -0.078112 0.026579 -0.010876 13 C 9.257431 0.417541 -0.061554 0.026437 -0.007174 0.007357 14 H 0.417541 0.580806 -0.006516 -0.000414 0.000094 -0.000364 15 H -0.061554 -0.006516 0.593529 -0.005579 -0.000448 0.000094 16 H 0.026437 -0.000414 -0.005579 0.592876 -0.005753 -0.000354 17 H -0.007174 0.000094 -0.000448 -0.005753 0.592285 -0.005306 18 H 0.007357 -0.000364 0.000094 -0.000354 -0.005306 0.514394 19 H 0.010038 0.011421 -0.000054 -0.000008 0.000026 -0.000254 20 H 0.001379 0.000000 0.000000 0.000000 0.000000 0.000055 21 H -0.000464 0.000005 0.000000 0.000000 0.000000 -0.000028 22 H 0.000129 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000072 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.009265 0.019010 -0.026277 0.394253 0.358623 0.447931 2 C -0.005768 -0.054752 -0.029912 -0.047967 0.012589 -0.068825 3 O 0.022967 0.001944 -0.004542 0.003343 0.000648 0.004861 4 C 0.054154 0.532786 0.367121 -0.000214 0.011397 0.000037 5 C -0.072974 -0.141750 0.014236 0.014935 -0.018414 0.001131 6 O 0.006165 0.001474 0.004454 0.000033 0.000107 0.000027 7 N 0.356788 0.003244 -0.000674 -0.000285 0.000424 0.000116 8 C -0.095633 0.001206 0.004027 0.000115 -0.000305 -0.000082 9 C 0.020185 -0.003907 0.001876 -0.000084 -0.000246 0.000004 10 C 0.002987 -0.000391 0.000864 -0.000005 -0.000031 0.000005 11 C 0.002591 0.000079 -0.000112 -0.000002 -0.000002 -0.000001 12 C 0.000240 -0.000144 0.000203 0.000018 0.000052 -0.000004 13 C 0.010038 0.001379 -0.000464 0.000129 0.000072 -0.000001 14 H 0.011421 0.000000 0.000005 0.000000 0.000000 0.000000 15 H -0.000054 0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000026 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000254 0.000055 -0.000028 0.000000 0.000000 0.000000 19 H 0.396275 -0.000301 0.000020 -0.000127 -0.000055 -0.000019 20 H -0.000301 0.524264 -0.032818 -0.000948 -0.001132 0.000360 21 H 0.000020 -0.032818 0.536087 0.000579 0.000378 -0.000345 22 H -0.000127 -0.000948 0.000579 0.542697 -0.026561 -0.023730 23 H -0.000055 -0.001132 0.000378 -0.026561 0.528882 -0.021306 24 H -0.000019 0.000360 -0.000345 -0.023730 -0.021306 0.510804 Mulliken charges: 1 1 C -0.532350 2 C 0.514577 3 O -0.442851 4 C -0.512944 5 C 0.520551 6 O -0.484765 7 N -0.363295 8 C 0.788421 9 C 0.000055 10 C -0.376761 11 C -0.095480 12 C -0.170925 13 C -0.371852 14 H 0.085034 15 H 0.083330 16 H 0.081960 17 H 0.085133 18 H 0.146682 19 H 0.282072 20 H 0.150342 21 H 0.165323 22 H 0.143820 23 H 0.154884 24 H 0.149038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084609 2 C 0.514577 3 O -0.442851 4 C -0.197279 5 C 0.520551 6 O -0.484765 7 N -0.081223 8 C 0.788421 9 C 0.146738 10 C -0.291628 11 C -0.013519 12 C -0.087595 13 C -0.286817 APT charges: 1 1 C -0.127806 2 C 0.824150 3 O -0.734230 4 C -0.218604 5 C 1.180769 6 O -0.795093 7 N -0.920469 8 C 0.492464 9 C -0.168533 10 C 0.035979 11 C -0.117298 12 C 0.028220 13 C -0.141443 14 H 0.041122 15 H 0.029030 16 H 0.032148 17 H 0.027518 18 H 0.110948 19 H 0.300269 20 H 0.016114 21 H 0.031423 22 H 0.028586 23 H 0.029555 24 H 0.015182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054482 2 C 0.824150 3 O -0.734230 4 C -0.171068 5 C 1.180769 6 O -0.795093 7 N -0.620200 8 C 0.492464 9 C -0.057585 10 C 0.063497 11 C -0.085151 12 C 0.057250 13 C -0.100321 Electronic spatial extent (au): = 3176.6397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8972 Y= -1.2103 Z= -0.2625 Tot= 3.1508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5969 YY= -84.4219 ZZ= -78.3102 XY= 3.1122 XZ= -0.3623 YZ= -0.4016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.5128 YY= -11.3122 ZZ= -5.2005 XY= 3.1122 XZ= -0.3623 YZ= -0.4016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3047 YYY= -17.4550 ZZZ= -1.9036 XYY= -16.1075 XXY= 10.0684 XXZ= 7.6018 XZZ= 23.5622 YZZ= 2.9139 YYZ= -1.0859 XYZ= -3.9737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3068.8543 YYYY= -753.3168 ZZZZ= -123.5091 XXXY= 1.8355 XXXZ= -6.2878 YYYX= -2.3755 YYYZ= 2.5103 ZZZX= 2.2458 ZZZY= -1.2221 XXYY= -680.9473 XXZZ= -626.9398 YYZZ= -144.9839 XXYZ= -2.3843 YYXZ= 0.4304 ZZXY= -4.0486 N-N= 7.372029886117D+02 E-N=-2.857412585348D+03 KE= 5.907108074140D+02 Exact polarizability: 189.050 8.951 137.480 -2.168 2.241 81.647 Approx polarizability: 245.610 16.040 238.085 -6.320 8.200 129.186 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.3274 -8.0040 -0.0013 -0.0010 0.0002 6.7502 Low frequencies --- 27.5417 41.7896 66.5062 Diagonal vibrational polarizability: 66.4249017 17.3700333 89.1991753 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 -- 27.3528 41.7627 66.5001 Red. masses -- 3.2379 4.5342 3.8098 Frc consts -- 0.0014 0.0047 0.0099 IR Inten -- 0.9171 0.4612 12.0176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.26 0.09 0.05 -0.16 0.04 0.15 -0.06 2 6 -0.02 0.01 0.01 0.02 0.00 0.05 0.03 0.02 -0.03 3 8 0.02 -0.01 -0.05 -0.01 0.00 0.26 0.06 -0.01 0.12 4 6 0.00 -0.03 -0.15 -0.01 -0.03 -0.02 -0.03 -0.05 -0.20 5 6 0.01 -0.01 -0.09 -0.01 -0.02 -0.03 0.01 -0.06 0.05 6 8 0.03 -0.02 -0.04 -0.01 0.01 -0.16 0.04 -0.10 0.28 7 7 0.00 0.00 -0.11 0.00 -0.03 0.09 -0.02 -0.04 -0.05 8 6 0.01 0.00 -0.04 -0.01 -0.01 0.05 -0.02 -0.02 -0.01 9 6 0.03 -0.01 0.10 0.01 -0.02 0.20 0.01 0.00 -0.05 10 6 0.03 -0.01 0.17 0.01 -0.01 0.15 0.00 0.04 -0.07 11 6 0.02 0.00 0.10 -0.02 0.01 -0.06 -0.03 0.05 -0.04 12 6 0.00 0.01 -0.04 -0.04 0.02 -0.21 -0.05 0.03 0.01 13 6 -0.01 0.01 -0.11 -0.04 0.01 -0.16 -0.05 -0.01 0.02 14 1 -0.02 0.01 -0.22 -0.06 0.01 -0.28 -0.07 -0.03 0.06 15 1 -0.01 0.01 -0.10 -0.07 0.04 -0.37 -0.07 0.04 0.04 16 1 0.02 0.00 0.15 -0.03 0.03 -0.10 -0.03 0.08 -0.05 17 1 0.05 -0.01 0.28 0.02 -0.01 0.27 0.02 0.06 -0.10 18 1 0.03 -0.01 0.15 0.03 -0.03 0.34 0.03 -0.01 -0.07 19 1 -0.01 0.00 -0.15 0.00 -0.04 0.18 -0.04 -0.04 -0.10 20 1 0.02 0.03 -0.28 0.00 0.00 -0.09 0.04 0.05 -0.46 21 1 -0.06 -0.19 -0.17 -0.02 -0.09 -0.03 -0.25 -0.29 -0.26 22 1 0.01 -0.01 0.31 0.00 -0.02 -0.30 0.01 -0.01 -0.21 23 1 -0.27 0.16 0.21 0.24 0.14 -0.21 0.07 0.38 -0.18 24 1 -0.12 0.07 0.43 0.10 0.06 -0.11 0.05 0.18 0.17 4 5 6 A A A Frequencies -- 78.1085 110.2348 148.0224 Red. masses -- 5.7664 3.4666 1.1582 Frc consts -- 0.0207 0.0248 0.0150 IR Inten -- 2.0064 2.8939 0.6093 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.10 0.10 0.11 0.01 -0.02 0.01 -0.01 2 6 -0.05 -0.01 0.10 0.09 0.03 0.03 -0.01 -0.01 -0.02 3 8 -0.13 0.03 0.23 0.16 -0.01 -0.04 -0.03 -0.01 0.05 4 6 0.02 0.02 0.10 0.00 0.01 0.14 -0.01 -0.02 -0.06 5 6 0.00 0.04 -0.04 -0.04 -0.09 -0.01 0.01 0.01 -0.01 6 8 0.01 0.02 0.10 -0.09 -0.10 -0.04 0.03 0.01 0.02 7 7 -0.01 0.08 -0.32 -0.02 -0.10 -0.08 0.00 0.01 0.00 8 6 0.00 0.04 -0.21 -0.03 -0.06 -0.07 0.00 0.01 0.01 9 6 -0.02 0.01 -0.13 0.03 -0.01 -0.05 0.00 0.00 0.01 10 6 0.01 -0.04 0.08 0.03 0.07 0.04 0.00 -0.01 0.00 11 6 0.05 -0.07 0.19 -0.04 0.11 0.09 0.01 -0.01 -0.02 12 6 0.07 -0.04 0.07 -0.12 0.06 0.03 0.02 -0.01 0.00 13 6 0.04 0.02 -0.14 -0.11 -0.02 -0.05 0.01 0.00 0.01 14 1 0.06 0.04 -0.21 -0.17 -0.06 -0.08 0.02 0.01 0.02 15 1 0.10 -0.05 0.14 -0.17 0.09 0.06 0.02 -0.01 -0.01 16 1 0.07 -0.11 0.37 -0.04 0.16 0.16 0.01 -0.02 -0.03 17 1 -0.01 -0.06 0.16 0.09 0.11 0.07 -0.01 -0.01 -0.01 18 1 -0.05 0.03 -0.19 0.08 -0.04 -0.08 -0.01 0.01 0.02 19 1 0.00 0.07 -0.25 -0.02 -0.10 -0.05 0.00 0.01 0.00 20 1 -0.01 -0.02 0.22 -0.12 0.00 0.30 0.03 0.00 -0.12 21 1 0.16 0.09 0.13 0.13 0.17 0.18 -0.04 -0.08 -0.08 22 1 -0.03 -0.14 -0.19 0.01 0.41 0.18 -0.08 0.48 0.33 23 1 0.19 -0.10 -0.10 0.02 -0.17 0.16 -0.18 -0.49 0.27 24 1 -0.03 -0.12 -0.14 0.26 0.14 -0.28 0.16 0.02 -0.48 7 8 9 A A A Frequencies -- 211.9045 255.6674 289.4806 Red. masses -- 6.2568 4.4746 3.8585 Frc consts -- 0.1655 0.1723 0.1905 IR Inten -- 14.5514 0.2234 1.9410 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.03 -0.06 0.04 -0.02 0.12 -0.21 0.06 2 6 0.13 -0.10 0.02 -0.05 -0.02 -0.02 0.13 0.14 -0.02 3 8 0.22 -0.15 -0.04 -0.03 -0.03 -0.01 -0.02 0.23 0.02 4 6 0.05 -0.12 0.02 -0.05 -0.02 -0.03 0.11 0.10 -0.11 5 6 0.05 0.03 0.02 -0.01 0.01 0.12 0.04 -0.02 0.00 6 8 0.18 0.08 -0.03 -0.02 0.03 -0.01 0.03 -0.03 0.00 7 7 -0.09 0.13 0.03 0.04 -0.03 0.31 0.01 -0.03 0.07 8 6 -0.13 0.16 -0.03 0.02 -0.01 -0.09 -0.03 -0.04 -0.01 9 6 -0.24 0.08 -0.04 0.03 0.01 -0.22 -0.05 -0.04 -0.04 10 6 -0.24 -0.07 0.01 0.05 0.01 -0.03 -0.06 -0.02 -0.01 11 6 -0.12 -0.13 0.06 0.07 0.00 0.22 -0.09 -0.01 0.05 12 6 -0.02 -0.04 0.00 0.03 0.00 -0.02 -0.10 -0.01 0.00 13 6 -0.04 0.12 -0.05 0.01 0.00 -0.23 -0.09 -0.02 -0.04 14 1 0.03 0.17 -0.07 -0.01 0.00 -0.33 -0.12 -0.05 -0.06 15 1 0.10 -0.09 0.01 0.01 0.01 0.00 -0.10 -0.01 0.00 16 1 -0.10 -0.23 0.13 0.09 -0.01 0.51 -0.09 0.00 0.11 17 1 -0.32 -0.13 0.03 0.06 0.02 -0.01 -0.04 0.00 -0.01 18 1 -0.34 0.14 -0.05 0.04 0.01 -0.29 -0.06 -0.04 -0.05 19 1 -0.18 0.08 0.02 0.06 -0.02 0.31 0.02 -0.03 0.06 20 1 0.08 -0.10 -0.05 0.05 0.00 -0.18 0.06 0.20 -0.23 21 1 0.01 -0.17 0.01 -0.23 -0.12 -0.07 -0.01 -0.01 -0.14 22 1 0.09 0.05 0.00 -0.09 0.08 -0.01 0.34 -0.32 0.18 23 1 0.11 0.06 0.01 -0.10 0.05 -0.02 0.19 -0.35 0.14 24 1 0.23 0.06 0.05 0.00 0.06 -0.01 -0.19 -0.33 -0.03 10 11 12 A A A Frequencies -- 346.4924 388.2453 418.0488 Red. masses -- 5.9352 4.1040 2.9815 Frc consts -- 0.4198 0.3645 0.3070 IR Inten -- 1.9035 1.1849 0.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 -0.13 0.02 0.00 -0.01 0.00 2 6 -0.05 0.00 -0.01 0.02 -0.03 0.08 0.00 0.00 0.00 3 8 -0.08 0.02 -0.02 0.17 -0.10 0.00 0.01 -0.01 0.00 4 6 0.04 0.01 0.07 -0.10 -0.01 -0.04 0.00 0.00 0.00 5 6 0.07 0.09 0.01 -0.11 0.19 0.05 -0.01 0.01 -0.01 6 8 0.36 0.18 0.00 -0.14 0.20 0.01 -0.01 0.01 0.00 7 7 0.01 0.06 -0.01 -0.02 0.11 -0.05 0.00 0.01 0.00 8 6 -0.01 -0.20 -0.02 0.00 -0.10 -0.03 0.00 0.00 0.00 9 6 0.04 -0.19 -0.02 0.06 -0.08 -0.01 0.02 -0.02 0.21 10 6 0.03 -0.03 0.00 0.07 0.02 0.02 -0.02 0.02 -0.21 11 6 -0.10 0.03 0.01 0.01 0.05 -0.02 0.00 0.00 0.00 12 6 -0.18 -0.03 0.02 -0.04 0.00 0.00 0.02 -0.02 0.21 13 6 -0.13 -0.18 0.00 -0.01 -0.10 0.02 -0.02 0.01 -0.21 14 1 -0.24 -0.27 0.01 -0.06 -0.14 0.05 -0.05 0.03 -0.44 15 1 -0.27 0.01 0.03 -0.11 0.03 0.01 0.04 -0.03 0.46 16 1 -0.11 0.13 0.01 0.01 0.10 -0.04 0.00 0.01 -0.01 17 1 0.14 0.05 -0.01 0.12 0.05 0.04 -0.04 0.04 -0.46 18 1 0.14 -0.22 -0.03 0.12 -0.11 -0.02 0.05 -0.04 0.44 19 1 0.12 0.11 -0.02 0.10 0.17 -0.03 0.01 0.01 0.00 20 1 0.03 -0.07 0.22 0.07 0.09 -0.40 0.00 0.00 0.00 21 1 0.15 0.15 0.10 -0.32 -0.36 -0.12 0.01 0.00 0.00 22 1 -0.15 0.17 -0.07 0.10 -0.18 0.01 0.00 -0.01 0.00 23 1 -0.11 0.19 -0.06 0.22 -0.23 0.06 0.01 -0.01 0.00 24 1 0.08 0.18 0.03 -0.08 -0.20 -0.11 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 465.0801 515.4393 531.8197 Red. masses -- 2.4714 2.9423 4.5509 Frc consts -- 0.3150 0.4606 0.7584 IR Inten -- 3.6966 10.6871 35.5461 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 0.01 0.00 0.00 0.00 0.04 -0.01 2 6 -0.04 0.05 0.22 -0.03 0.00 0.09 -0.03 -0.09 0.11 3 8 -0.06 0.09 -0.12 0.00 0.00 -0.03 -0.08 -0.05 -0.05 4 6 -0.05 -0.07 0.07 0.01 0.00 0.00 0.19 0.03 -0.02 5 6 0.00 -0.07 0.06 0.00 0.02 -0.09 0.15 0.09 0.00 6 8 0.07 -0.03 -0.05 -0.01 0.00 0.02 -0.18 -0.02 0.01 7 7 -0.04 -0.02 -0.03 0.00 0.01 -0.07 0.22 0.01 0.00 8 6 -0.02 0.01 -0.04 0.03 -0.03 0.29 0.15 0.01 -0.05 9 6 0.01 0.02 0.01 0.00 -0.01 0.01 -0.03 -0.10 -0.01 10 6 0.01 0.01 0.01 -0.01 0.01 -0.13 -0.07 -0.08 0.02 11 6 0.03 0.00 -0.03 0.01 -0.01 0.18 -0.20 -0.01 0.00 12 6 0.03 -0.01 0.02 -0.01 0.01 -0.12 -0.07 0.09 0.03 13 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.08 0.01 14 1 0.04 0.02 0.04 -0.04 0.02 -0.35 -0.15 -0.01 0.06 15 1 0.03 -0.01 0.06 -0.05 0.04 -0.48 0.04 0.04 0.06 16 1 0.03 0.00 -0.05 0.02 -0.02 0.23 -0.20 -0.02 0.00 17 1 0.00 -0.01 0.04 -0.04 0.04 -0.47 0.04 -0.01 0.06 18 1 0.03 0.02 0.04 -0.03 0.02 -0.31 -0.17 -0.04 0.05 19 1 -0.05 -0.03 -0.03 -0.01 0.02 -0.12 0.22 0.01 -0.03 20 1 0.00 0.16 -0.39 -0.03 0.02 0.00 0.38 0.02 -0.21 21 1 -0.26 -0.57 -0.03 0.14 -0.09 0.01 0.15 -0.28 -0.06 22 1 -0.21 0.08 -0.20 -0.10 0.01 -0.09 -0.27 0.17 -0.15 23 1 0.37 -0.02 0.00 0.15 -0.01 0.00 0.07 0.12 -0.05 24 1 0.11 0.03 -0.23 0.03 0.00 -0.09 0.27 0.14 -0.05 16 17 18 A A A Frequencies -- 583.1059 606.1718 634.7712 Red. masses -- 3.4158 3.8844 6.3983 Frc consts -- 0.6843 0.8409 1.5190 IR Inten -- 8.6023 4.9119 0.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 0.03 -0.18 -0.03 -0.07 0.03 0.00 0.01 2 6 0.13 -0.10 -0.16 -0.05 0.11 -0.07 0.01 -0.02 0.00 3 8 -0.16 0.05 0.00 0.14 -0.02 0.05 -0.02 -0.01 -0.01 4 6 0.04 -0.08 0.06 -0.09 0.05 0.08 0.02 0.01 -0.01 5 6 -0.01 -0.01 0.22 0.06 -0.06 0.23 0.00 0.03 -0.01 6 8 -0.06 0.03 -0.07 0.07 -0.01 -0.09 -0.02 0.03 0.01 7 7 -0.04 0.04 -0.12 0.10 -0.06 -0.14 -0.01 0.01 0.00 8 6 -0.02 -0.02 0.05 0.10 0.03 0.03 -0.01 0.14 0.01 9 6 0.00 -0.01 0.02 0.01 -0.02 0.02 0.22 0.22 0.00 10 6 0.00 0.02 -0.02 -0.01 -0.07 -0.02 0.28 -0.21 -0.05 11 6 0.03 0.01 0.03 -0.10 -0.03 0.04 0.01 -0.14 -0.01 12 6 0.00 -0.01 -0.02 -0.02 0.05 -0.01 -0.23 -0.26 0.00 13 6 0.01 -0.03 0.01 -0.01 0.10 0.03 -0.26 0.17 0.04 14 1 0.00 -0.02 -0.10 -0.07 0.07 -0.08 -0.13 0.27 0.03 15 1 -0.04 0.02 -0.11 0.08 0.01 -0.12 -0.08 -0.33 -0.02 16 1 0.03 0.01 0.00 -0.10 -0.02 -0.01 -0.03 0.29 0.03 17 1 -0.01 0.03 -0.13 0.02 -0.03 -0.12 0.16 -0.30 -0.04 18 1 0.02 -0.01 -0.08 -0.11 0.03 -0.06 0.06 0.29 0.02 19 1 0.00 0.04 0.12 0.13 -0.10 0.22 -0.03 0.00 -0.01 20 1 0.21 -0.05 -0.17 0.06 0.10 -0.17 0.03 0.00 -0.01 21 1 -0.38 -0.10 -0.01 -0.51 -0.03 0.00 0.03 0.00 -0.01 22 1 0.24 0.13 0.20 0.03 -0.13 0.05 0.00 0.02 0.00 23 1 -0.32 0.17 -0.01 -0.20 -0.11 -0.02 0.01 0.02 0.00 24 1 0.36 0.14 0.32 -0.45 -0.12 -0.07 0.08 0.02 0.03 19 20 21 A A A Frequencies -- 703.8698 717.2101 757.6866 Red. masses -- 1.9323 5.0759 1.1212 Frc consts -- 0.5640 1.5384 0.3792 IR Inten -- 20.1086 3.2731 83.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.19 -0.01 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.01 3 8 0.00 0.00 0.00 0.08 -0.04 0.02 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.28 0.12 -0.01 0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.16 0.00 0.14 -0.01 0.01 -0.05 6 8 0.00 0.00 0.01 -0.07 -0.06 -0.05 0.00 0.01 0.03 7 7 0.00 0.00 -0.01 -0.03 0.06 -0.03 0.00 -0.01 -0.05 8 6 0.01 -0.01 0.11 -0.16 -0.02 0.01 -0.01 0.00 0.01 9 6 -0.01 0.01 -0.10 -0.06 0.12 0.02 -0.01 0.01 0.00 10 6 0.01 -0.01 0.15 -0.04 0.14 0.02 -0.01 0.01 -0.02 11 6 -0.01 0.01 -0.10 0.17 0.02 -0.01 0.01 0.00 -0.01 12 6 0.02 -0.01 0.16 -0.05 -0.17 -0.01 0.00 -0.01 -0.02 13 6 -0.01 0.01 -0.07 -0.04 -0.18 -0.01 0.00 -0.01 0.01 14 1 -0.05 0.05 -0.57 0.06 -0.10 -0.03 0.00 0.00 -0.02 15 1 -0.01 0.01 -0.13 -0.28 -0.08 0.00 -0.01 -0.01 0.06 16 1 -0.06 0.05 -0.58 0.17 0.05 -0.04 0.03 -0.02 0.16 17 1 -0.01 0.00 -0.06 -0.22 0.03 -0.02 -0.01 -0.01 0.15 18 1 -0.04 0.04 -0.43 0.10 0.05 -0.03 0.01 0.00 0.13 19 1 0.02 -0.02 0.20 -0.13 0.01 0.00 0.11 -0.08 0.95 20 1 0.00 0.00 0.01 0.46 0.08 -0.17 0.00 0.00 0.00 21 1 0.02 0.00 0.00 0.09 -0.07 -0.06 0.06 -0.04 0.00 22 1 0.00 0.00 0.00 -0.30 0.03 -0.13 -0.01 0.01 0.00 23 1 0.01 0.00 0.00 -0.09 0.01 -0.07 0.00 0.01 0.00 24 1 0.01 0.00 0.00 -0.16 0.00 -0.13 0.02 0.01 0.01 22 23 24 A A A Frequencies -- 767.1250 829.0087 845.4456 Red. masses -- 1.7511 2.3168 1.2651 Frc consts -- 0.6071 0.9381 0.5328 IR Inten -- 34.1898 3.3679 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.09 -0.01 0.11 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.06 -0.04 0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.04 -0.08 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.04 0.15 -0.16 0.00 0.00 0.00 5 6 -0.01 0.00 -0.02 0.00 -0.03 0.14 0.00 0.00 -0.01 6 8 0.00 0.00 0.01 0.03 0.02 -0.04 0.00 0.00 0.01 7 7 0.00 -0.01 0.03 0.02 -0.05 -0.04 0.01 -0.01 -0.01 8 6 -0.02 0.02 -0.19 0.00 0.00 0.00 0.00 0.00 0.02 9 6 0.01 0.00 0.07 -0.01 0.02 0.00 0.00 0.00 0.05 10 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.08 11 6 0.01 -0.01 0.12 0.01 0.00 0.00 0.01 0.00 0.02 12 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.06 13 6 0.01 -0.01 0.09 0.00 0.00 0.00 -0.01 0.01 -0.10 14 1 -0.01 0.01 -0.11 0.00 0.01 -0.01 0.06 -0.05 0.60 15 1 -0.06 0.04 -0.55 0.00 -0.01 0.01 0.03 -0.03 0.38 16 1 -0.05 0.04 -0.57 0.01 -0.02 0.01 -0.01 0.01 -0.15 17 1 -0.05 0.04 -0.47 -0.04 0.00 0.01 -0.06 0.04 -0.47 18 1 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.05 0.04 -0.43 19 1 0.03 -0.02 0.22 0.02 -0.06 0.04 0.03 -0.02 0.15 20 1 -0.01 0.00 0.01 -0.12 0.01 0.17 0.00 0.01 -0.01 21 1 0.02 0.00 0.00 -0.14 0.60 -0.11 0.00 -0.02 0.00 22 1 -0.01 0.00 -0.01 -0.23 0.01 -0.19 0.01 0.00 0.01 23 1 0.02 0.00 0.00 0.52 0.00 0.08 -0.01 0.00 0.00 24 1 0.01 0.00 0.00 0.26 0.02 -0.13 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 856.3991 901.8462 916.8760 Red. masses -- 3.8384 2.5369 1.4345 Frc consts -- 1.6586 1.2157 0.7105 IR Inten -- 2.9429 3.5287 7.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.02 0.00 -0.08 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.03 -0.06 0.03 0.00 0.00 0.00 3 8 -0.03 -0.04 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 4 6 -0.11 0.09 0.10 0.05 0.26 0.07 0.00 0.00 0.00 5 6 -0.02 0.05 -0.11 -0.04 -0.02 -0.06 0.00 0.00 0.00 6 8 0.04 0.07 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 7 7 0.22 -0.19 -0.01 -0.11 -0.03 0.02 0.00 0.01 -0.02 8 6 0.04 -0.01 0.00 -0.05 0.00 0.00 0.01 -0.01 0.08 9 6 -0.06 0.15 0.01 0.02 -0.05 -0.01 -0.01 0.01 -0.10 10 6 -0.13 0.13 0.02 0.05 -0.06 -0.01 0.00 0.00 -0.03 11 6 0.07 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.09 12 6 -0.05 -0.12 0.01 0.04 0.07 0.00 0.00 0.00 0.03 13 6 -0.03 -0.05 0.01 0.01 0.04 0.00 -0.01 0.01 -0.10 14 1 -0.01 -0.03 -0.08 0.01 0.05 0.00 0.05 -0.04 0.50 15 1 -0.17 -0.08 -0.04 0.11 0.04 0.00 -0.02 0.02 -0.19 16 1 0.08 -0.07 0.01 -0.02 -0.01 0.00 -0.05 0.05 -0.54 17 1 -0.31 0.00 0.10 0.11 -0.01 -0.01 0.02 -0.02 0.22 18 1 -0.06 0.16 0.06 0.03 -0.06 -0.01 0.06 -0.05 0.56 19 1 0.31 -0.12 -0.30 -0.17 -0.05 0.00 0.00 0.00 0.01 20 1 -0.05 0.22 -0.20 -0.02 0.52 -0.31 0.00 0.01 0.00 21 1 -0.22 -0.22 0.04 -0.20 -0.16 -0.03 -0.01 0.00 0.00 22 1 0.23 0.02 0.16 -0.11 0.14 0.05 0.01 0.00 0.00 23 1 -0.23 0.02 -0.02 -0.37 0.12 -0.12 0.00 0.00 0.00 24 1 0.11 0.02 0.17 0.34 0.08 0.21 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 951.4483 973.1127 993.7632 Red. masses -- 4.4686 1.3395 2.1446 Frc consts -- 2.3834 0.7474 1.2478 IR Inten -- 2.3252 0.0794 21.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 0.00 0.00 0.00 0.00 -0.08 -0.13 0.00 2 6 -0.14 0.01 -0.02 0.00 0.00 0.00 0.12 -0.03 0.03 3 8 -0.04 -0.09 -0.01 0.00 0.00 0.00 0.04 0.08 0.01 4 6 -0.16 0.11 0.07 0.00 0.00 0.00 -0.11 -0.04 -0.03 5 6 0.22 -0.03 -0.08 0.00 0.00 0.00 0.03 -0.02 -0.01 6 8 0.00 -0.19 -0.02 0.00 0.00 0.00 -0.01 -0.05 0.00 7 7 0.03 0.27 0.03 0.00 0.00 0.00 0.05 0.10 0.01 8 6 0.03 0.04 -0.01 0.00 0.00 0.01 0.05 0.02 -0.01 9 6 0.00 -0.03 0.00 -0.01 0.01 -0.07 0.01 0.03 -0.01 10 6 0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 0.02 11 6 -0.02 0.03 0.00 0.01 -0.01 0.06 -0.04 0.01 0.00 12 6 -0.06 -0.06 -0.01 -0.01 0.01 -0.12 -0.04 -0.05 0.00 13 6 0.02 -0.08 0.00 0.01 -0.01 0.07 0.03 -0.05 -0.01 14 1 0.01 -0.09 -0.03 -0.04 0.03 -0.42 0.03 -0.06 0.00 15 1 -0.16 -0.02 0.05 0.07 -0.06 0.71 -0.08 -0.04 -0.03 16 1 -0.03 0.14 0.02 -0.03 0.03 -0.34 -0.04 0.04 0.07 17 1 0.06 0.04 -0.04 -0.02 0.01 -0.19 -0.02 0.04 -0.08 18 1 0.01 -0.04 -0.02 0.04 -0.03 0.36 0.01 0.04 0.06 19 1 -0.15 0.18 0.16 0.00 0.00 -0.03 0.09 0.12 0.04 20 1 -0.14 0.19 -0.10 0.00 0.00 0.00 -0.38 0.08 0.08 21 1 -0.31 -0.02 0.02 0.00 0.00 0.00 -0.13 0.18 0.00 22 1 0.52 -0.13 0.20 -0.01 0.00 0.00 -0.51 0.18 -0.14 23 1 0.10 -0.14 0.12 -0.01 0.00 0.00 -0.22 0.19 -0.16 24 1 -0.20 -0.06 0.05 0.00 0.00 0.00 0.44 0.08 0.08 31 32 33 A A A Frequencies -- 995.3822 1018.1555 1046.2419 Red. masses -- 1.2929 5.9918 1.9152 Frc consts -- 0.7547 3.6596 1.2352 IR Inten -- 0.5967 0.5370 6.8852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.05 0.03 0.12 2 6 0.01 0.00 0.00 -0.02 0.01 -0.01 0.06 -0.02 -0.17 3 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.03 4 6 -0.01 0.00 0.00 0.05 0.02 0.00 0.02 0.00 0.12 5 6 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.01 0.02 -0.11 6 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 7 7 0.00 0.01 0.01 -0.04 -0.04 0.00 0.00 0.00 0.02 8 6 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 9 6 0.01 -0.01 0.08 0.15 0.36 0.02 -0.01 0.01 0.00 10 6 -0.01 0.01 -0.11 0.04 -0.07 -0.01 0.01 -0.02 0.00 11 6 0.01 0.00 0.07 -0.36 -0.05 0.03 0.02 0.00 0.00 12 6 -0.01 0.00 -0.03 0.04 0.09 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.20 -0.31 -0.04 0.00 -0.01 0.00 14 1 -0.01 0.00 -0.07 0.12 -0.38 -0.05 -0.03 -0.03 0.00 15 1 0.02 -0.02 0.23 0.06 0.07 0.01 -0.04 0.04 0.01 16 1 -0.04 0.04 -0.42 -0.37 -0.09 0.02 0.02 0.01 0.00 17 1 0.07 -0.05 0.67 0.02 -0.07 0.02 -0.02 -0.04 -0.01 18 1 -0.06 0.04 -0.52 0.11 0.40 -0.01 -0.05 0.02 0.01 19 1 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.01 20 1 -0.03 0.01 0.00 0.11 -0.01 -0.02 0.23 0.02 -0.16 21 1 -0.01 0.02 0.00 0.07 -0.06 0.00 -0.48 0.01 0.03 22 1 -0.04 0.01 -0.01 0.11 -0.04 0.03 -0.36 -0.09 -0.28 23 1 -0.01 0.01 -0.01 0.04 -0.04 0.04 0.53 0.01 0.09 24 1 0.03 0.01 0.01 -0.11 -0.02 -0.02 -0.02 -0.01 -0.32 34 35 36 A A A Frequencies -- 1050.6833 1110.5067 1180.4932 Red. masses -- 2.1099 1.5602 1.9275 Frc consts -- 1.3723 1.1337 1.5826 IR Inten -- 3.0641 12.3013 41.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.06 0.11 -0.02 2 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.18 -0.12 0.04 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 4 6 0.03 0.01 0.02 0.02 0.00 0.00 0.03 0.03 -0.02 5 6 -0.02 -0.01 -0.01 -0.03 0.00 0.01 -0.06 -0.03 0.03 6 8 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 -0.01 7 7 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 8 6 0.00 0.00 0.00 0.01 0.05 0.00 0.06 0.00 -0.01 9 6 0.07 -0.06 -0.01 -0.10 -0.04 0.01 0.00 0.00 0.00 10 6 -0.04 0.17 0.02 0.05 -0.04 -0.01 -0.01 0.02 0.00 11 6 -0.14 -0.02 0.01 -0.02 0.09 0.01 0.01 -0.02 0.00 12 6 0.01 -0.17 -0.01 -0.04 -0.07 0.00 -0.03 -0.01 0.00 13 6 0.04 0.07 0.00 0.11 -0.03 -0.01 0.01 0.01 0.00 14 1 0.31 0.27 -0.01 0.43 0.19 -0.03 0.01 0.01 0.00 15 1 0.37 -0.34 -0.06 -0.21 -0.01 0.02 -0.20 0.07 0.02 16 1 -0.15 -0.04 0.01 -0.07 0.58 0.05 0.03 -0.19 -0.02 17 1 0.25 0.39 0.01 0.24 0.09 -0.02 0.04 0.05 0.00 18 1 0.41 -0.21 -0.05 -0.50 0.13 0.06 -0.09 0.05 0.01 19 1 -0.02 0.00 0.00 -0.01 -0.05 -0.02 0.10 0.08 0.01 20 1 0.06 0.01 -0.03 0.03 0.00 0.00 -0.50 0.41 -0.05 21 1 -0.04 -0.02 0.00 0.03 -0.02 0.00 0.13 -0.03 -0.01 22 1 -0.01 -0.03 -0.03 0.01 0.00 0.00 0.09 -0.14 -0.07 23 1 0.08 -0.01 0.02 0.00 0.00 0.00 0.05 -0.14 0.10 24 1 -0.04 -0.01 -0.05 0.00 0.00 0.00 -0.51 -0.08 -0.19 37 38 39 A A A Frequencies -- 1183.5896 1203.5450 1206.2543 Red. masses -- 1.1502 1.1603 1.4227 Frc consts -- 0.9493 0.9903 1.2196 IR Inten -- 6.8262 2.5181 18.1507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 2 6 0.04 -0.02 0.01 0.00 0.00 0.02 -0.04 0.04 -0.13 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.07 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.03 0.00 8 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.04 0.01 -0.01 9 6 0.01 -0.01 0.00 0.04 -0.01 0.00 0.02 0.00 0.00 10 6 -0.04 -0.03 0.00 -0.03 -0.04 0.00 -0.02 0.00 0.00 11 6 0.00 0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.05 -0.02 -0.01 -0.04 0.03 0.01 -0.02 0.00 0.00 13 6 -0.01 -0.01 0.00 0.05 0.03 0.00 0.01 0.01 0.00 14 1 -0.16 -0.12 0.01 0.45 0.32 -0.02 0.03 0.02 0.00 15 1 0.44 -0.18 -0.06 -0.42 0.19 0.06 -0.11 0.04 0.01 16 1 -0.06 0.63 0.06 -0.01 0.04 0.00 0.00 0.01 0.00 17 1 -0.40 -0.29 0.02 -0.34 -0.27 0.01 -0.12 -0.07 0.01 18 1 0.18 -0.08 -0.02 0.46 -0.20 -0.06 0.07 -0.03 -0.01 19 1 0.01 0.01 0.00 0.05 0.01 0.00 0.04 0.04 0.00 20 1 -0.10 0.07 -0.01 0.02 -0.03 0.01 -0.14 0.15 -0.06 21 1 0.02 0.00 0.00 -0.10 0.07 -0.01 0.70 -0.53 0.06 22 1 0.02 -0.03 -0.01 0.01 0.00 0.01 -0.10 -0.02 -0.05 23 1 0.01 -0.03 0.02 -0.02 -0.01 0.00 0.16 0.08 -0.01 24 1 -0.10 -0.02 -0.04 -0.02 0.00 0.01 0.20 0.03 -0.08 40 41 42 A A A Frequencies -- 1232.3182 1273.9084 1333.9868 Red. masses -- 3.8739 2.6578 3.5419 Frc consts -- 3.4662 2.5412 3.7135 IR Inten -- 61.6595 90.3166 92.5307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.09 -0.07 -0.03 -0.03 0.03 -0.01 -0.06 0.06 -0.02 3 8 -0.01 0.03 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 4 6 -0.17 0.00 0.00 0.05 -0.01 0.00 0.11 -0.07 0.01 5 6 0.30 0.08 0.01 -0.11 -0.04 0.01 -0.09 -0.04 0.00 6 8 -0.06 0.07 0.01 0.02 -0.06 -0.01 0.00 0.02 0.00 7 7 0.05 -0.11 -0.02 0.13 0.09 0.00 0.13 0.01 -0.01 8 6 -0.25 -0.03 0.02 -0.18 -0.16 0.00 -0.14 0.23 0.03 9 6 -0.06 0.01 0.01 -0.11 0.07 0.02 0.07 -0.06 -0.01 10 6 0.08 -0.05 -0.01 0.10 0.01 -0.01 -0.09 -0.13 0.00 11 6 -0.02 0.00 0.00 0.01 -0.06 -0.01 -0.01 0.13 0.01 12 6 0.06 0.06 0.00 -0.03 0.08 0.01 0.15 -0.05 -0.02 13 6 -0.03 -0.02 0.00 0.00 0.04 0.00 -0.12 -0.10 0.00 14 1 0.20 0.16 -0.01 0.15 0.17 0.00 -0.07 -0.07 0.00 15 1 0.24 -0.01 -0.02 0.40 -0.10 -0.05 -0.19 0.10 0.03 16 1 -0.02 -0.01 0.00 -0.01 0.11 0.01 0.02 -0.13 -0.01 17 1 0.35 0.14 -0.02 0.13 0.02 -0.01 0.44 0.25 -0.02 18 1 0.13 -0.08 -0.02 -0.01 0.02 0.00 0.24 -0.13 -0.03 19 1 -0.25 -0.26 0.01 0.67 0.37 -0.03 0.22 0.05 -0.03 20 1 -0.31 0.12 -0.04 -0.09 0.07 0.02 -0.42 0.28 0.02 21 1 0.36 -0.17 0.06 -0.04 -0.03 -0.01 -0.16 0.04 -0.02 22 1 -0.07 -0.07 -0.09 0.02 0.02 0.03 0.05 0.04 0.09 23 1 0.03 -0.01 0.03 0.02 0.01 -0.01 0.10 0.03 -0.03 24 1 -0.11 -0.03 -0.13 0.04 0.01 0.02 0.09 0.03 0.04 43 44 45 A A A Frequencies -- 1348.9189 1361.4786 1391.8855 Red. masses -- 1.7917 1.4722 1.3420 Frc consts -- 1.9208 1.6078 1.5318 IR Inten -- 18.5622 5.5361 54.4960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.15 0.00 0.06 2 6 0.09 -0.06 0.04 0.01 -0.01 0.00 -0.05 0.03 -0.02 3 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 -0.12 0.11 -0.02 0.00 0.01 0.00 0.03 -0.02 0.00 5 6 -0.07 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 6 8 0.03 -0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 7 0.03 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 8 6 -0.04 0.06 0.01 0.00 0.05 0.00 0.00 0.00 0.00 9 6 0.03 -0.01 0.00 -0.11 0.02 0.01 0.00 0.00 0.00 10 6 -0.03 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.05 0.00 0.01 -0.10 -0.01 0.00 0.00 0.00 12 6 0.05 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 13 6 -0.05 -0.03 0.00 0.10 0.04 -0.01 0.00 0.00 0.00 14 1 0.02 0.02 0.00 -0.44 -0.35 0.02 0.00 0.00 0.00 15 1 -0.02 0.02 0.00 -0.27 0.10 0.03 0.01 0.00 0.00 16 1 0.01 -0.06 -0.01 -0.03 0.34 0.03 0.00 0.00 0.00 17 1 0.11 0.06 -0.01 0.28 0.18 -0.01 -0.01 -0.01 0.00 18 1 0.02 -0.01 0.00 0.50 -0.24 -0.07 -0.01 0.00 0.00 19 1 0.22 0.12 -0.02 -0.07 -0.06 0.00 -0.02 -0.01 0.00 20 1 0.68 -0.45 0.02 0.07 -0.05 0.01 -0.12 0.08 0.00 21 1 0.22 -0.12 0.01 0.01 -0.01 0.00 -0.04 0.01 0.00 22 1 -0.10 -0.05 -0.15 -0.01 0.00 -0.02 -0.41 0.02 -0.43 23 1 -0.19 -0.06 0.05 -0.02 -0.01 0.01 -0.62 0.05 0.05 24 1 -0.18 -0.05 -0.06 -0.02 -0.01 0.00 -0.35 -0.20 -0.19 46 47 48 A A A Frequencies -- 1438.0706 1462.7934 1474.9422 Red. masses -- 1.0799 1.0584 1.0522 Frc consts -- 1.3158 1.3344 1.3486 IR Inten -- 22.3530 19.0956 11.0535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.01 0.03 -0.01 -0.05 2 6 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 3 8 0.00 0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 4 6 0.03 0.06 -0.04 0.01 -0.01 0.00 -0.01 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 17 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 20 1 -0.19 -0.23 0.66 -0.03 0.04 -0.04 0.01 0.02 -0.04 21 1 -0.35 -0.57 -0.15 0.01 0.03 0.01 0.05 -0.01 0.01 22 1 -0.02 0.00 -0.02 0.01 -0.45 -0.38 -0.35 0.42 -0.02 23 1 0.02 -0.04 0.02 -0.16 -0.56 0.30 0.27 -0.30 0.11 24 1 -0.01 0.01 0.03 0.36 0.20 0.24 -0.30 -0.06 0.65 49 50 51 A A A Frequencies -- 1480.5145 1531.9574 1588.3567 Red. masses -- 2.1460 2.2006 2.3010 Frc consts -- 2.7714 3.0428 3.4203 IR Inten -- 52.3213 65.2985 355.2031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.05 0.04 0.00 0.00 0.00 0.00 0.09 0.07 0.00 6 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 7 -0.06 0.00 0.01 0.04 0.00 0.00 -0.14 -0.07 0.01 8 6 0.02 -0.13 -0.01 -0.15 0.00 0.02 0.06 -0.03 -0.01 9 6 0.10 0.05 -0.01 0.07 -0.09 -0.01 -0.10 0.06 0.01 10 6 -0.14 -0.01 0.01 0.11 0.11 0.00 0.02 -0.09 -0.01 11 6 0.00 -0.11 -0.01 -0.10 0.01 0.01 -0.02 0.18 0.02 12 6 0.15 0.00 -0.01 0.11 -0.10 -0.02 0.02 -0.09 -0.01 13 6 -0.08 0.06 0.01 0.08 0.10 0.00 0.05 0.06 0.00 14 1 0.00 0.14 0.01 -0.43 -0.25 0.02 -0.17 -0.09 0.01 15 1 -0.40 0.25 0.06 -0.43 0.12 0.05 -0.08 -0.06 0.00 16 1 -0.07 0.59 0.05 -0.12 -0.08 0.00 0.03 -0.32 -0.03 17 1 0.24 0.29 0.00 -0.42 -0.27 0.02 0.07 -0.06 -0.01 18 1 -0.15 0.18 0.03 -0.40 0.10 0.05 0.25 -0.09 -0.03 19 1 0.24 0.16 -0.01 0.09 0.03 -0.01 0.71 0.37 -0.04 20 1 -0.06 0.01 0.03 -0.01 0.00 0.00 -0.07 0.02 0.03 21 1 -0.02 -0.03 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 22 1 -0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 -0.02 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1638.8249 1643.5399 1732.8126 Red. masses -- 3.9635 3.8843 8.0581 Frc consts -- 6.2718 6.1818 14.2556 IR Inten -- 215.6367 9.6881 173.5684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.10 -0.19 -0.03 3 8 -0.01 -0.02 0.00 0.01 0.01 0.00 0.07 0.13 0.01 4 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 -0.03 -0.01 5 6 0.04 0.08 0.01 -0.07 -0.03 0.00 -0.18 0.57 0.11 6 8 0.00 -0.03 -0.01 0.01 0.00 0.00 0.12 -0.34 -0.06 7 7 -0.10 -0.08 0.00 0.07 0.07 0.00 0.06 -0.06 -0.01 8 6 0.08 0.24 0.01 0.14 -0.14 -0.02 -0.05 0.01 0.01 9 6 -0.09 -0.09 0.00 -0.22 0.09 0.03 0.01 0.00 0.00 10 6 0.17 0.17 0.00 0.15 0.01 -0.01 -0.01 -0.01 0.00 11 6 -0.05 -0.20 -0.01 -0.11 0.09 0.02 0.01 0.00 0.00 12 6 0.07 0.08 0.00 0.24 -0.08 -0.03 -0.03 0.00 0.00 13 6 -0.16 -0.17 0.00 -0.20 -0.01 0.02 0.03 0.01 0.00 14 1 0.26 0.13 -0.02 0.14 0.24 0.01 -0.02 -0.04 0.00 15 1 0.01 0.12 0.01 -0.29 0.15 0.04 0.03 -0.02 0.00 16 1 -0.10 0.22 0.03 -0.10 -0.10 0.00 0.01 -0.01 0.00 17 1 -0.27 -0.14 0.02 -0.07 -0.16 -0.01 0.03 0.02 0.00 18 1 0.06 -0.18 -0.02 0.27 -0.11 -0.04 0.09 -0.04 -0.01 19 1 0.61 0.28 -0.05 -0.58 -0.28 0.04 -0.44 -0.29 0.01 20 1 -0.05 0.01 0.02 0.03 0.00 -0.02 -0.27 0.18 0.00 21 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.04 0.01 0.01 22 1 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.03 0.04 0.06 23 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.06 0.03 -0.02 24 1 0.02 0.01 0.01 -0.01 0.00 0.00 -0.08 -0.03 -0.03 55 56 57 A A A Frequencies -- 1759.2780 3014.8004 3028.5920 Red. masses -- 8.2742 1.0700 1.0381 Frc consts -- 15.0884 5.7299 5.6102 IR Inten -- 269.4001 1.1608 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.01 0.00 0.00 -0.04 -0.02 -0.02 2 6 0.33 0.51 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.20 -0.33 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 -0.01 -0.02 -0.02 0.07 0.00 0.00 0.01 5 6 -0.03 0.22 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.03 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.39 -0.26 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.16 0.15 0.09 0.14 0.11 0.00 0.00 0.00 21 1 0.00 -0.08 -0.01 0.14 0.10 -0.95 0.02 0.01 -0.11 22 1 -0.11 -0.08 -0.15 -0.05 -0.04 0.05 0.34 0.30 -0.38 23 1 -0.13 -0.09 0.05 0.00 -0.03 -0.06 0.02 0.32 0.62 24 1 0.21 0.09 0.07 -0.01 0.04 0.00 0.13 -0.37 0.03 58 59 60 A A A Frequencies -- 3081.7090 3108.6807 3141.4668 Red. masses -- 1.0978 1.0898 1.1023 Frc consts -- 6.1429 6.2051 6.4092 IR Inten -- 4.4682 4.1252 7.5200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.08 0.00 0.00 0.00 -0.01 0.09 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.06 -0.05 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.04 0.02 0.49 0.73 0.44 -0.02 -0.03 -0.01 21 1 0.00 0.00 0.00 -0.04 -0.03 0.17 0.00 0.00 0.00 22 1 0.43 0.39 -0.45 -0.02 -0.02 0.02 -0.18 -0.15 0.19 23 1 -0.03 -0.32 -0.58 0.00 0.02 0.04 -0.01 -0.10 -0.22 24 1 0.02 -0.07 0.02 0.01 -0.04 0.00 0.32 -0.86 0.09 61 62 63 A A A Frequencies -- 3156.2788 3166.3923 3175.9903 Red. masses -- 1.0873 1.0876 1.0921 Frc consts -- 6.3820 6.4244 6.4906 IR Inten -- 6.3799 0.9942 20.1604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.00 0.04 -0.05 -0.01 0.03 -0.04 -0.01 11 6 -0.02 0.00 0.00 -0.05 0.00 0.00 0.02 0.01 0.00 12 6 0.01 0.03 0.00 0.01 0.02 0.00 -0.03 -0.05 0.00 13 6 0.04 -0.06 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 14 1 -0.50 0.69 0.10 0.20 -0.28 -0.04 -0.19 0.26 0.04 15 1 -0.17 -0.41 -0.02 -0.08 -0.19 -0.01 0.28 0.63 0.02 16 1 0.20 0.02 -0.02 0.58 0.06 -0.05 -0.27 -0.03 0.02 17 1 -0.08 0.11 0.02 -0.40 0.56 0.08 -0.34 0.47 0.07 18 1 -0.01 -0.02 0.00 -0.02 -0.06 0.00 -0.02 -0.05 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3189.0252 3239.8442 3472.5808 Red. masses -- 1.0967 1.0921 1.0791 Frc consts -- 6.5714 6.7543 7.6672 IR Inten -- 16.6257 4.1931 247.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.07 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.21 0.49 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.73 0.08 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.21 -0.30 -0.05 -0.06 0.07 0.01 0.00 0.00 0.00 18 1 0.02 0.04 0.00 0.40 0.91 0.04 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 -0.88 -0.11 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 177.07898 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.687829 4521.127787 5357.949433 X 0.999993 0.003193 0.001893 Y -0.003189 0.999993 -0.001904 Z -0.001899 0.001898 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09377 0.01916 0.01617 Rotational constants (GHZ): 1.95384 0.39918 0.33683 Zero-point vibrational energy 504799.0 (Joules/Mol) 120.64985 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.35 60.09 95.68 112.38 158.60 (Kelvin) 212.97 304.88 367.85 416.50 498.52 558.60 601.48 669.15 741.60 765.17 838.96 872.15 913.29 1012.71 1031.90 1090.14 1103.72 1192.76 1216.41 1232.17 1297.55 1319.18 1368.92 1400.09 1429.80 1432.13 1464.90 1505.31 1511.70 1597.77 1698.46 1702.92 1731.63 1735.53 1773.03 1832.87 1919.31 1940.79 1958.86 2002.61 2069.06 2104.63 2122.11 2130.13 2204.14 2285.29 2357.90 2364.68 2493.13 2531.21 4337.62 4357.46 4433.89 4472.69 4519.86 4541.18 4555.73 4569.54 4588.29 4661.41 4996.26 Zero-point correction= 0.192268 (Hartree/Particle) Thermal correction to Energy= 0.204495 Thermal correction to Enthalpy= 0.205439 Thermal correction to Gibbs Free Energy= 0.151852 Sum of electronic and zero-point Energies= -592.901268 Sum of electronic and thermal Energies= -592.889041 Sum of electronic and thermal Enthalpies= -592.888097 Sum of electronic and thermal Free Energies= -592.941684 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.322 45.198 112.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.421 Rotational 0.889 2.981 31.482 Vibrational 126.545 39.236 39.880 Vibration 1 0.593 1.984 6.013 Vibration 2 0.594 1.980 5.174 Vibration 3 0.598 1.970 4.254 Vibration 4 0.599 1.964 3.938 Vibration 5 0.606 1.941 3.265 Vibration 6 0.617 1.905 2.697 Vibration 7 0.643 1.823 2.027 Vibration 8 0.666 1.753 1.691 Vibration 9 0.686 1.693 1.477 Vibration 10 0.724 1.582 1.182 Vibration 11 0.756 1.495 1.007 Vibration 12 0.781 1.431 0.899 Vibration 13 0.823 1.328 0.751 Vibration 14 0.870 1.216 0.621 Vibration 15 0.887 1.180 0.583 Vibration 16 0.940 1.068 0.480 Vibration 17 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.142247D-69 -69.846956 -160.828560 Total V=0 0.388949D+19 18.589893 42.804810 Vib (Bot) 0.906998D-84 -84.042394 -193.514763 Vib (Bot) 1 0.757050D+01 0.879124 2.024259 Vib (Bot) 2 0.495357D+01 0.694918 1.600108 Vib (Bot) 3 0.310283D+01 0.491758 1.132314 Vib (Bot) 4 0.263740D+01 0.421176 0.969793 Vib (Bot) 5 0.185787D+01 0.269015 0.619429 Vib (Bot) 6 0.137063D+01 0.136920 0.315271 Vib (Bot) 7 0.936573D+00 -0.028458 -0.065528 Vib (Bot) 8 0.761312D+00 -0.118437 -0.272712 Vib (Bot) 9 0.660796D+00 -0.179933 -0.414311 Vib (Bot) 10 0.533686D+00 -0.272714 -0.627948 Vib (Bot) 11 0.462997D+00 -0.334422 -0.770035 Vib (Bot) 12 0.420647D+00 -0.376082 -0.865962 Vib (Bot) 13 0.364177D+00 -0.438687 -1.010114 Vib (Bot) 14 0.314465D+00 -0.502427 -1.156881 Vib (Bot) 15 0.300210D+00 -0.522574 -1.203272 Vib (Bot) 16 0.260515D+00 -0.584167 -1.345094 Vib (Bot) 17 0.244767D+00 -0.611246 -1.407447 Vib (V=0) 0.248002D+05 4.394455 10.118607 Vib (V=0) 1 0.808699D+01 0.907787 2.090256 Vib (V=0) 2 0.547874D+01 0.738681 1.700875 Vib (V=0) 3 0.364286D+01 0.561442 1.292768 Vib (V=0) 4 0.318438D+01 0.503024 1.158256 Vib (V=0) 5 0.242397D+01 0.384528 0.885408 Vib (V=0) 6 0.195898D+01 0.292030 0.672425 Vib (V=0) 7 0.156168D+01 0.193593 0.445764 Vib (V=0) 8 0.141082D+01 0.149472 0.344172 Vib (V=0) 9 0.132864D+01 0.123409 0.284159 Vib (V=0) 10 0.123131D+01 0.090369 0.208082 Vib (V=0) 11 0.118144D+01 0.072413 0.166737 Vib (V=0) 12 0.115341D+01 0.061983 0.142722 Vib (V=0) 13 0.111857D+01 0.048662 0.112048 Vib (V=0) 14 0.109067D+01 0.037693 0.086790 Vib (V=0) 15 0.108320D+01 0.034710 0.079923 Vib (V=0) 16 0.106380D+01 0.026859 0.061845 Vib (V=0) 17 0.105670D+01 0.023950 0.055148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.926202D+08 7.966706 18.344018 Rotational 0.169329D+07 6.228732 14.342185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015917 0.000005388 0.000017873 2 6 0.000019833 -0.000009514 -0.000017589 3 8 -0.000000077 -0.000004899 0.000002999 4 6 -0.000031321 0.000030190 0.000032375 5 6 0.000015691 -0.000027715 -0.000026183 6 8 -0.000009980 0.000015022 0.000003784 7 7 0.000007438 0.000004592 -0.000005674 8 6 -0.000003712 -0.000003544 0.000002496 9 6 0.000005917 -0.000005152 0.000025574 10 6 0.000001340 -0.000008092 -0.000017029 11 6 0.000001860 -0.000007647 -0.000010073 12 6 -0.000005453 0.000002429 -0.000011022 13 6 -0.000009608 0.000018951 0.000004887 14 1 0.000003340 -0.000003739 -0.000000817 15 1 0.000000730 0.000000094 0.000004509 16 1 0.000001732 0.000000932 0.000003977 17 1 -0.000000658 0.000002550 0.000002731 18 1 0.000002917 0.000007505 -0.000001849 19 1 0.000000842 -0.000004364 0.000002203 20 1 0.000003117 0.000000089 -0.000005763 21 1 0.000002853 -0.000006154 -0.000002019 22 1 0.000000577 -0.000003836 -0.000002084 23 1 0.000005701 0.000000575 0.000000732 24 1 0.000002835 -0.000003660 -0.000004037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032375 RMS 0.000011040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024852 RMS 0.000005252 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 --- 0.00040 0.00149 0.00264 0.00390 0.00891 Eigenvalues --- 0.01607 0.01699 0.01826 0.02190 0.02278 Eigenvalues --- 0.02424 0.02538 0.02599 0.02807 0.02904 Eigenvalues --- 0.03186 0.03515 0.04128 0.04919 0.05303 Eigenvalues --- 0.05543 0.08163 0.10869 0.11321 0.11623 Eigenvalues --- 0.11818 0.12157 0.12342 0.12710 0.12873 Eigenvalues --- 0.13240 0.13910 0.17511 0.18971 0.19503 Eigenvalues --- 0.19588 0.20330 0.20749 0.21731 0.21769 Eigenvalues --- 0.25850 0.27253 0.28638 0.29860 0.32433 Eigenvalues --- 0.33131 0.33765 0.34026 0.34395 0.34813 Eigenvalues --- 0.34962 0.35392 0.35514 0.35778 0.35893 Eigenvalues --- 0.38417 0.41011 0.41880 0.44355 0.45760 Eigenvalues --- 0.46160 0.49473 0.52040 0.57667 0.79357 Eigenvalues --- 0.81001 Angle between quadratic step and forces= 74.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034824 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84895 -0.00001 0.00000 -0.00006 -0.00006 2.84889 R2 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R3 2.06839 0.00000 0.00000 0.00002 0.00002 2.06841 R4 2.05614 0.00000 0.00000 0.00002 0.00002 2.05616 R5 2.29794 0.00000 0.00000 0.00000 0.00000 2.29794 R6 2.87417 0.00002 0.00000 0.00011 0.00011 2.87429 R7 2.90700 -0.00002 0.00000 -0.00013 -0.00013 2.90687 R8 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 R9 2.07566 0.00000 0.00000 0.00000 0.00000 2.07566 R10 2.30337 0.00002 0.00000 0.00003 0.00003 2.30340 R11 2.57002 0.00000 0.00000 0.00000 0.00000 2.57002 R12 2.66484 0.00000 0.00000 0.00000 0.00000 2.66484 R13 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 R14 2.64203 0.00000 0.00000 0.00000 0.00000 2.64203 R15 2.64596 -0.00001 0.00000 -0.00002 -0.00002 2.64594 R16 2.62903 -0.00002 0.00000 -0.00004 -0.00004 2.62899 R17 2.03761 0.00000 0.00000 0.00001 0.00001 2.03762 R18 2.62666 -0.00001 0.00000 -0.00001 -0.00001 2.62666 R19 2.04797 0.00000 0.00000 0.00001 0.00001 2.04798 R20 2.63045 -0.00001 0.00000 -0.00003 -0.00003 2.63043 R21 2.04669 0.00000 0.00000 0.00001 0.00001 2.04670 R22 2.62020 -0.00001 0.00000 -0.00002 -0.00002 2.62018 R23 2.04756 0.00000 0.00000 0.00001 0.00001 2.04757 R24 2.04996 0.00000 0.00000 0.00002 0.00002 2.04997 A1 1.93025 0.00000 0.00000 0.00008 0.00008 1.93034 A2 1.90627 0.00000 0.00000 -0.00005 -0.00005 1.90622 A3 1.92437 0.00000 0.00000 0.00003 0.00003 1.92440 A4 1.86348 0.00000 0.00000 0.00003 0.00003 1.86351 A5 1.92501 0.00000 0.00000 -0.00002 -0.00002 1.92499 A6 1.91340 0.00000 0.00000 -0.00008 -0.00008 1.91332 A7 2.11849 0.00000 0.00000 0.00001 0.00001 2.11850 A8 2.02831 0.00000 0.00000 0.00001 0.00001 2.02832 A9 2.13619 0.00000 0.00000 -0.00002 -0.00002 2.13617 A10 2.09404 0.00000 0.00000 -0.00002 -0.00002 2.09402 A11 1.93533 0.00000 0.00000 -0.00004 -0.00004 1.93529 A12 1.85045 -0.00001 0.00000 -0.00010 -0.00010 1.85035 A13 1.85696 0.00000 0.00000 0.00007 0.00007 1.85703 A14 1.86217 0.00001 0.00000 0.00006 0.00006 1.86223 A15 1.85000 0.00000 0.00000 0.00004 0.00004 1.85004 A16 2.07302 0.00001 0.00000 0.00003 0.00003 2.07305 A17 2.01466 0.00000 0.00000 0.00001 0.00001 2.01468 A18 2.19491 -0.00001 0.00000 -0.00004 -0.00004 2.19487 A19 2.24883 0.00000 0.00000 0.00002 0.00002 2.24885 A20 1.99670 0.00000 0.00000 0.00006 0.00006 1.99676 A21 2.03407 0.00000 0.00000 0.00000 0.00000 2.03407 A22 2.15846 0.00001 0.00000 0.00004 0.00004 2.15850 A23 2.04015 0.00000 0.00000 -0.00001 -0.00001 2.04014 A24 2.08455 -0.00001 0.00000 -0.00003 -0.00003 2.08451 A25 2.08348 0.00000 0.00000 0.00002 0.00002 2.08350 A26 2.08823 0.00000 0.00000 0.00001 0.00001 2.08824 A27 2.11147 -0.00001 0.00000 -0.00003 -0.00003 2.11144 A28 2.11637 0.00000 0.00000 0.00000 0.00000 2.11636 A29 2.07415 0.00000 0.00000 0.00002 0.00002 2.07417 A30 2.09266 0.00000 0.00000 -0.00002 -0.00002 2.09265 A31 2.08010 0.00000 0.00000 0.00000 0.00000 2.08010 A32 2.10236 0.00000 0.00000 0.00001 0.00001 2.10237 A33 2.10073 0.00000 0.00000 -0.00001 -0.00001 2.10072 A34 2.09909 0.00000 0.00000 0.00000 0.00000 2.09909 A35 2.09936 0.00000 0.00000 -0.00002 -0.00002 2.09934 A36 2.08474 0.00000 0.00000 0.00003 0.00003 2.08476 A37 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A38 2.08615 0.00000 0.00000 0.00000 0.00000 2.08614 A39 2.09425 0.00000 0.00000 -0.00002 -0.00002 2.09423 D1 2.25640 0.00000 0.00000 0.00048 0.00048 2.25689 D2 -0.86420 0.00000 0.00000 0.00048 0.00048 -0.86371 D3 -1.98087 0.00000 0.00000 0.00054 0.00054 -1.98033 D4 1.18171 0.00000 0.00000 0.00054 0.00054 1.18226 D5 0.12269 0.00000 0.00000 0.00043 0.00043 0.12312 D6 -2.99791 0.00000 0.00000 0.00043 0.00043 -2.99748 D7 -2.55100 0.00000 0.00000 0.00040 0.00040 -2.55060 D8 -0.37501 0.00000 0.00000 0.00045 0.00045 -0.37456 D9 1.62537 0.00000 0.00000 0.00042 0.00042 1.62578 D10 0.61182 0.00000 0.00000 0.00040 0.00040 0.61222 D11 2.78781 0.00000 0.00000 0.00045 0.00045 2.78826 D12 -1.49500 0.00000 0.00000 0.00042 0.00042 -1.49458 D13 2.64350 0.00000 0.00000 0.00018 0.00018 2.64369 D14 -0.53286 0.00000 0.00000 0.00018 0.00018 -0.53268 D15 0.43074 0.00000 0.00000 0.00019 0.00019 0.43093 D16 -2.74562 0.00000 0.00000 0.00018 0.00018 -2.74544 D17 -1.53869 0.00000 0.00000 0.00009 0.00009 -1.53861 D18 1.56812 0.00000 0.00000 0.00008 0.00008 1.56821 D19 -3.12176 0.00001 0.00000 0.00063 0.00063 -3.12113 D20 0.11488 0.00000 0.00000 -0.00032 -0.00032 0.11456 D21 -0.01773 0.00000 0.00000 0.00062 0.00062 -0.01711 D22 -3.06428 0.00000 0.00000 -0.00033 -0.00033 -3.06460 D23 0.08217 0.00000 0.00000 -0.00070 -0.00070 0.08146 D24 -3.06802 0.00000 0.00000 -0.00069 -0.00069 -3.06871 D25 3.12700 0.00000 0.00000 0.00027 0.00027 3.12727 D26 -0.02318 0.00000 0.00000 0.00028 0.00028 -0.02290 D27 3.13365 0.00000 0.00000 -0.00009 -0.00009 3.13356 D28 -0.01194 0.00000 0.00000 -0.00015 -0.00015 -0.01209 D29 0.00086 0.00000 0.00000 -0.00010 -0.00010 0.00075 D30 3.13845 0.00000 0.00000 -0.00017 -0.00017 3.13828 D31 -3.13426 0.00000 0.00000 0.00008 0.00008 -3.13419 D32 0.00849 0.00000 0.00000 0.00006 0.00006 0.00856 D33 -0.00088 0.00000 0.00000 0.00009 0.00009 -0.00079 D34 -3.14131 0.00000 0.00000 0.00008 0.00008 -3.14123 D35 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D36 3.14090 0.00000 0.00000 0.00004 0.00004 3.14094 D37 -3.13782 0.00000 0.00000 0.00011 0.00011 -3.13771 D38 0.00336 0.00000 0.00000 0.00010 0.00010 0.00346 D39 -0.00029 0.00000 0.00000 0.00004 0.00004 -0.00025 D40 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D41 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14142 D42 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D43 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D44 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D45 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D46 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D47 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D48 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D49 -3.14101 0.00000 0.00000 -0.00002 -0.00002 -3.14103 D50 -0.00058 0.00000 0.00000 -0.00001 -0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001159 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.688064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0881 -DE/DX = 0.0 ! ! R5 R(2,3) 1.216 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5209 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5383 -DE/DX = 0.0 ! ! R8 R(4,20) 1.0895 -DE/DX = 0.0 ! ! R9 R(4,21) 1.0984 -DE/DX = 0.0 ! ! R10 R(5,6) 1.2189 -DE/DX = 0.0 ! ! R11 R(5,7) 1.36 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4102 -DE/DX = 0.0 ! ! R13 R(7,19) 1.0166 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3981 -DE/DX = 0.0 ! ! R15 R(8,13) 1.4002 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3912 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0783 -DE/DX = 0.0 ! ! R18 R(10,11) 1.39 -DE/DX = 0.0 ! ! R19 R(10,17) 1.0837 -DE/DX = 0.0 ! ! R20 R(11,12) 1.392 -DE/DX = 0.0 ! ! R21 R(11,16) 1.0831 -DE/DX = 0.0 ! ! R22 R(12,13) 1.3865 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0835 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,22) 110.5953 -DE/DX = 0.0 ! ! A2 A(2,1,23) 109.2213 -DE/DX = 0.0 ! ! A3 A(2,1,24) 110.2582 -DE/DX = 0.0 ! ! A4 A(22,1,23) 106.7697 -DE/DX = 0.0 ! ! A5 A(22,1,24) 110.2947 -DE/DX = 0.0 ! ! A6 A(23,1,24) 109.6299 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3803 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.2135 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.3947 -DE/DX = 0.0 ! ! A10 A(2,4,5) 119.9796 -DE/DX = 0.0 ! ! A11 A(2,4,20) 110.8863 -DE/DX = 0.0 ! ! A12 A(2,4,21) 106.0232 -DE/DX = 0.0 ! ! A13 A(5,4,20) 106.396 -DE/DX = 0.0 ! ! A14 A(5,4,21) 106.6947 -DE/DX = 0.0 ! ! A15 A(20,4,21) 105.9974 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.775 -DE/DX = 0.0 ! ! A17 A(4,5,7) 115.4318 -DE/DX = 0.0 ! ! A18 A(6,5,7) 125.7594 -DE/DX = 0.0 ! ! A19 A(5,7,8) 128.8487 -DE/DX = 0.0 ! ! A20 A(5,7,19) 114.4025 -DE/DX = 0.0 ! ! A21 A(8,7,19) 116.5436 -DE/DX = 0.0 ! ! A22 A(7,8,9) 123.6704 -DE/DX = 0.0 ! ! A23 A(7,8,13) 116.8921 -DE/DX = 0.0 ! ! A24 A(9,8,13) 119.4356 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.3743 -DE/DX = 0.0 ! ! A26 A(8,9,18) 119.647 -DE/DX = 0.0 ! ! A27 A(10,9,18) 120.9782 -DE/DX = 0.0 ! ! A28 A(9,10,11) 121.2589 -DE/DX = 0.0 ! ! A29 A(9,10,17) 118.8403 -DE/DX = 0.0 ! ! A30 A(11,10,17) 119.9009 -DE/DX = 0.0 ! ! A31 A(10,11,12) 119.1811 -DE/DX = 0.0 ! ! A32 A(10,11,16) 120.4561 -DE/DX = 0.0 ! ! A33 A(12,11,16) 120.3627 -DE/DX = 0.0 ! ! A34 A(11,12,13) 120.269 -DE/DX = 0.0 ! ! A35 A(11,12,15) 120.2843 -DE/DX = 0.0 ! ! A36 A(13,12,15) 119.4467 -DE/DX = 0.0 ! ! A37 A(8,13,12) 120.481 -DE/DX = 0.0 ! ! A38 A(8,13,14) 119.5274 -DE/DX = 0.0 ! ! A39 A(12,13,14) 119.9916 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 129.2823 -DE/DX = 0.0 ! ! D2 D(22,1,2,4) -49.5148 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -113.4957 -DE/DX = 0.0 ! ! D4 D(23,1,2,4) 67.7072 -DE/DX = 0.0 ! ! D5 D(24,1,2,3) 7.0295 -DE/DX = 0.0 ! ! D6 D(24,1,2,4) -171.7676 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) -146.1616 -DE/DX = 0.0 ! ! D8 D(1,2,4,20) -21.4864 -DE/DX = 0.0 ! ! D9 D(1,2,4,21) 93.1266 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) 35.0546 -DE/DX = 0.0 ! ! D11 D(3,2,4,20) 159.7298 -DE/DX = 0.0 ! ! D12 D(3,2,4,21) -85.6572 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 151.4616 -DE/DX = 0.0 ! ! D14 D(2,4,5,7) -30.5308 -DE/DX = 0.0 ! ! D15 D(20,4,5,6) 24.6798 -DE/DX = 0.0 ! ! D16 D(20,4,5,7) -157.3126 -DE/DX = 0.0 ! ! D17 D(21,4,5,6) -88.1606 -DE/DX = 0.0 ! ! D18 D(21,4,5,7) 89.8469 -DE/DX = 0.0 ! ! D19 D(4,5,7,8) -178.8636 -DE/DX = 0.0 ! ! D20 D(4,5,7,19) 6.582 -DE/DX = 0.0 ! ! D21 D(6,5,7,8) -1.0158 -DE/DX = 0.0 ! ! D22 D(6,5,7,19) -175.5702 -DE/DX = 0.0 ! ! D23 D(5,7,8,9) 4.7078 -DE/DX = 0.0 ! ! D24 D(5,7,8,13) -175.7845 -DE/DX = 0.0 ! ! D25 D(19,7,8,9) 179.1641 -DE/DX = 0.0 ! ! D26 D(19,7,8,13) -1.3283 -DE/DX = 0.0 ! ! D27 D(7,8,9,10) 179.5449 -DE/DX = 0.0 ! ! D28 D(7,8,9,18) -0.6841 -DE/DX = 0.0 ! ! D29 D(13,8,9,10) 0.0491 -DE/DX = 0.0 ! ! D30 D(13,8,9,18) 179.8201 -DE/DX = 0.0 ! ! D31 D(7,8,13,12) -179.5799 -DE/DX = 0.0 ! ! D32 D(7,8,13,14) 0.4866 -DE/DX = 0.0 ! ! D33 D(9,8,13,12) -0.0504 -DE/DX = 0.0 ! ! D34 D(9,8,13,14) -179.9838 -DE/DX = 0.0 ! ! D35 D(8,9,10,11) -0.016 -DE/DX = 0.0 ! ! D36 D(8,9,10,17) 179.9603 -DE/DX = 0.0 ! ! D37 D(18,9,10,11) -179.7838 -DE/DX = 0.0 ! ! D38 D(18,9,10,17) 0.1924 -DE/DX = 0.0 ! ! D39 D(9,10,11,12) -0.0166 -DE/DX = 0.0 ! ! D40 D(9,10,11,16) 179.9926 -DE/DX = 0.0 ! ! D41 D(17,10,11,12) -179.9926 -DE/DX = 0.0 ! ! D42 D(17,10,11,16) 0.0166 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 0.0157 -DE/DX = 0.0 ! ! D44 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D45 D(16,11,12,13) -179.9935 -DE/DX = 0.0 ! ! D46 D(16,11,12,15) -0.0092 -DE/DX = 0.0 ! ! D47 D(11,12,13,8) 0.0179 -DE/DX = 0.0 ! ! D48 D(11,12,13,14) 179.951 -DE/DX = 0.0 ! ! D49 D(15,12,13,8) -179.9666 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 3 hours 27 minutes 57.1 seconds. File lengths (MBytes): RWF= 347 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 1 04:53:01 2019.