Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385006/Gau-130855.inp" -scrdir="/scratch/webmo-1704971/385006/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 130856. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2026 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- C9H11ONBr(+1) 2-methylacetanilide arenium 6-bromo ------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 C 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 H 10 B11 3 A10 2 D9 0 H 10 B12 3 A11 2 D10 0 N 2 B13 3 A12 4 D11 0 C 14 B14 2 A13 3 D12 0 O 15 B15 14 A14 2 D13 0 C 15 B16 14 A15 2 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 14 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Br 1 B22 2 A21 3 D20 0 Variables: B1 1.49388 B2 1.41596 B3 1.37943 B4 1.4263 B5 1.47366 B6 1.08231 B7 1.08172 B8 1.08493 B9 1.50605 B10 1.08843 B11 1.09472 B12 1.0945 B13 1.34291 B14 1.44822 B15 1.19746 B16 1.50006 B17 1.09371 B18 1.0935 B19 1.08656 B20 1.01309 B21 1.08772 B22 2.01823 A1 120.04911 A2 117.47747 A3 124.68951 A4 116.69918 A5 116.74342 A6 121.22733 A7 117.65535 A8 121.10774 A9 110.57823 A10 111.90431 A11 111.7056 A12 119.29343 A13 129.2927 A14 120.91976 A15 113.04317 A16 110.30164 A17 110.9581 A18 108.75222 A19 115.67544 A20 111.87751 A21 105.31981 D1 7.33003 D2 -0.72531 D3 -9.89678 D4 -175.62846 D5 179.13736 D6 178.38939 D7 -174.87042 D8 178.19624 D9 -62.59625 D10 59.0202 D11 -173.29753 D12 167.91785 D13 -0.20835 D14 -179.56071 D15 -60.91892 D16 58.738 D17 179.03835 D18 -4.84974 D19 -143.72387 D20 105.41421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 estimate D2E/DX2 ! ! R2 R(1,6) 1.4737 estimate D2E/DX2 ! ! R3 R(1,22) 1.0877 estimate D2E/DX2 ! ! R4 R(1,23) 2.0182 estimate D2E/DX2 ! ! R5 R(2,3) 1.416 estimate D2E/DX2 ! ! R6 R(2,14) 1.3429 estimate D2E/DX2 ! ! R7 R(3,4) 1.3794 estimate D2E/DX2 ! ! R8 R(3,10) 1.506 estimate D2E/DX2 ! ! R9 R(4,5) 1.4263 estimate D2E/DX2 ! ! R10 R(4,9) 1.0849 estimate D2E/DX2 ! ! R11 R(5,6) 1.3466 estimate D2E/DX2 ! ! R12 R(5,8) 1.0817 estimate D2E/DX2 ! ! R13 R(6,7) 1.0823 estimate D2E/DX2 ! ! R14 R(10,11) 1.0884 estimate D2E/DX2 ! ! R15 R(10,12) 1.0947 estimate D2E/DX2 ! ! R16 R(10,13) 1.0945 estimate D2E/DX2 ! ! R17 R(14,15) 1.4482 estimate D2E/DX2 ! ! R18 R(14,21) 1.0131 estimate D2E/DX2 ! ! R19 R(15,16) 1.1975 estimate D2E/DX2 ! ! R20 R(15,17) 1.5001 estimate D2E/DX2 ! ! R21 R(17,18) 1.0937 estimate D2E/DX2 ! ! R22 R(17,19) 1.0935 estimate D2E/DX2 ! ! R23 R(17,20) 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.6992 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.8775 estimate D2E/DX2 ! ! A3 A(2,1,23) 105.3198 estimate D2E/DX2 ! ! A4 A(6,1,22) 113.9961 estimate D2E/DX2 ! ! A5 A(6,1,23) 104.4577 estimate D2E/DX2 ! ! A6 A(22,1,23) 102.7254 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0491 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.6544 estimate D2E/DX2 ! ! A9 A(3,2,14) 119.2934 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.4775 estimate D2E/DX2 ! ! A11 A(2,3,10) 121.1077 estimate D2E/DX2 ! ! A12 A(4,3,10) 121.3772 estimate D2E/DX2 ! ! A13 A(3,4,5) 124.6895 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.6553 estimate D2E/DX2 ! ! A15 A(5,4,9) 117.6495 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4693 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.294 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.2273 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.9361 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.7434 estimate D2E/DX2 ! ! A21 A(5,6,7) 122.2995 estimate D2E/DX2 ! ! A22 A(3,10,11) 110.5782 estimate D2E/DX2 ! ! A23 A(3,10,12) 111.9043 estimate D2E/DX2 ! ! A24 A(3,10,13) 111.7056 estimate D2E/DX2 ! ! A25 A(11,10,12) 107.0217 estimate D2E/DX2 ! ! A26 A(11,10,13) 107.0998 estimate D2E/DX2 ! ! A27 A(12,10,13) 108.2961 estimate D2E/DX2 ! ! A28 A(2,14,15) 129.2927 estimate D2E/DX2 ! ! A29 A(2,14,21) 115.6754 estimate D2E/DX2 ! ! A30 A(15,14,21) 114.6814 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.9198 estimate D2E/DX2 ! ! A32 A(14,15,17) 113.0432 estimate D2E/DX2 ! ! A33 A(16,15,17) 126.0335 estimate D2E/DX2 ! ! A34 A(15,17,18) 110.3016 estimate D2E/DX2 ! ! A35 A(15,17,19) 110.9581 estimate D2E/DX2 ! ! A36 A(15,17,20) 108.7522 estimate D2E/DX2 ! ! A37 A(18,17,19) 108.0148 estimate D2E/DX2 ! ! A38 A(18,17,20) 109.4558 estimate D2E/DX2 ! ! A39 A(19,17,20) 109.339 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -9.8968 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 170.7394 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -143.7239 estimate D2E/DX2 ! ! D4 D(22,1,2,14) 36.9123 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 105.4142 estimate D2E/DX2 ! ! D6 D(23,1,2,14) -73.9496 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 6.0006 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -175.6285 estimate D2E/DX2 ! ! D9 D(22,1,6,5) 138.8779 estimate D2E/DX2 ! ! D10 D(22,1,6,7) -42.7511 estimate D2E/DX2 ! ! D11 D(23,1,6,5) -109.7899 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 68.5811 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 7.33 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -174.8704 estimate D2E/DX2 ! ! D15 D(14,2,3,4) -173.2975 estimate D2E/DX2 ! ! D16 D(14,2,3,10) 4.502 estimate D2E/DX2 ! ! D17 D(1,2,14,15) -12.7136 estimate D2E/DX2 ! ! D18 D(1,2,14,21) 174.5188 estimate D2E/DX2 ! ! D19 D(3,2,14,15) 167.9179 estimate D2E/DX2 ! ! D20 D(3,2,14,21) -4.8497 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -0.7253 estimate D2E/DX2 ! ! D22 D(2,3,4,9) 178.3894 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -178.5186 estimate D2E/DX2 ! ! D24 D(10,3,4,9) 0.5961 estimate D2E/DX2 ! ! D25 D(2,3,10,11) 178.1962 estimate D2E/DX2 ! ! D26 D(2,3,10,12) -62.5963 estimate D2E/DX2 ! ! D27 D(2,3,10,13) 59.0202 estimate D2E/DX2 ! ! D28 D(4,3,10,11) -4.0904 estimate D2E/DX2 ! ! D29 D(4,3,10,12) 115.1171 estimate D2E/DX2 ! ! D30 D(4,3,10,13) -123.2665 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -3.245 estimate D2E/DX2 ! ! D32 D(3,4,5,8) 177.8557 estimate D2E/DX2 ! ! D33 D(9,4,5,6) 177.6403 estimate D2E/DX2 ! ! D34 D(9,4,5,8) -1.2591 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 0.2599 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -178.019 estimate D2E/DX2 ! ! D37 D(8,5,6,1) 179.1374 estimate D2E/DX2 ! ! D38 D(8,5,6,7) 0.8585 estimate D2E/DX2 ! ! D39 D(2,14,15,16) -0.2083 estimate D2E/DX2 ! ! D40 D(2,14,15,17) -179.5607 estimate D2E/DX2 ! ! D41 D(21,14,15,16) 172.6183 estimate D2E/DX2 ! ! D42 D(21,14,15,17) -6.7341 estimate D2E/DX2 ! ! D43 D(14,15,17,18) -60.9189 estimate D2E/DX2 ! ! D44 D(14,15,17,19) 58.738 estimate D2E/DX2 ! ! D45 D(14,15,17,20) 179.0384 estimate D2E/DX2 ! ! D46 D(16,15,17,18) 119.7681 estimate D2E/DX2 ! ! D47 D(16,15,17,19) -120.5749 estimate D2E/DX2 ! ! D48 D(16,15,17,20) -0.2746 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.493876 3 6 0 1.225647 0.000000 2.202905 4 6 0 2.384386 0.156141 1.470932 5 6 0 2.435376 0.302332 0.053059 6 6 0 1.296945 0.226278 -0.662125 7 1 0 1.286351 0.299215 -1.741920 8 1 0 3.391568 0.454511 -0.429285 9 1 0 3.323239 0.183382 2.013974 10 6 0 1.256058 -0.115290 3.704228 11 1 0 2.282465 -0.129475 4.066120 12 1 0 0.757020 0.729955 4.188924 13 1 0 0.780464 -1.038797 4.049004 14 7 0 -1.155181 -0.012828 2.178573 15 6 0 -2.504250 0.218871 1.705637 16 8 0 -2.718284 0.468128 0.554125 17 6 0 -3.532199 0.125403 2.794111 18 1 0 -3.526135 -0.874633 3.236934 19 1 0 -3.327425 0.848306 3.588602 20 1 0 -4.511300 0.326645 2.368120 21 1 0 -1.068419 -0.099085 3.184253 22 1 0 -0.813739 0.597229 -0.405309 23 35 0 -0.517374 -1.876496 -0.533229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493876 0.000000 3 C 2.520913 1.415956 0.000000 4 C 2.805944 2.389603 1.379435 0.000000 5 C 2.454644 2.845772 2.485295 1.426302 0.000000 6 C 1.473661 2.526185 2.874837 2.395283 1.346588 7 H 2.185981 3.494940 3.956623 3.398319 2.131249 8 H 3.448710 3.925285 3.438927 2.171236 1.081719 9 H 3.890198 3.368686 2.114052 1.084934 2.155838 10 C 3.913091 2.544922 1.506050 2.516825 3.859564 11 H 4.664734 3.441343 2.145972 2.612846 4.039121 12 H 4.318911 2.892956 2.167190 3.219481 4.483873 13 H 4.252371 2.866514 2.164571 3.262959 4.528239 14 N 2.465925 1.342914 2.380987 3.613564 4.184404 15 C 3.037823 2.522700 3.769258 4.894669 5.209404 16 O 2.813409 2.913991 4.300257 5.193758 5.180615 17 C 4.505465 3.766002 4.796077 6.062815 6.569371 18 H 4.865835 4.029499 4.941015 6.254240 6.860170 19 H 4.966835 4.022345 4.834278 6.130938 6.782922 20 H 5.105538 4.606824 5.748613 6.955897 7.322323 21 H 3.360179 2.002177 2.497119 3.862962 4.716153 22 H 1.087718 2.150758 3.364307 3.734013 3.294514 23 Br 2.018228 2.810350 3.747771 4.070440 3.716148 6 7 8 9 10 6 C 0.000000 7 H 1.082307 0.000000 8 H 2.119847 2.485773 0.000000 9 H 3.356965 4.274233 2.459205 0.000000 10 C 4.379884 5.461983 4.687324 2.686895 0.000000 11 H 4.842944 5.908413 4.666885 2.322153 1.088429 12 H 4.906922 5.969978 5.323961 3.408024 1.094718 13 H 4.905294 5.964982 5.394711 3.478617 1.094498 14 N 3.760274 4.629116 5.262343 4.485737 2.855205 15 C 4.478330 5.124525 6.274877 5.835748 4.271527 16 O 4.202359 4.619249 6.188504 6.221917 5.104794 17 C 5.939392 6.619986 7.644419 6.899928 4.879923 18 H 6.298950 7.023313 7.941184 7.037681 4.864600 19 H 6.311925 7.071272 7.838581 6.866798 4.685104 20 H 6.551959 7.106753 8.384339 7.843848 5.936574 21 H 4.527188 5.474556 5.766768 4.553680 2.381981 22 H 2.158367 2.507134 4.207797 4.810280 4.656183 23 Br 2.780292 3.073772 4.552386 5.047935 4.919649 11 12 13 14 15 11 H 0.000000 12 H 1.755187 0.000000 13 H 1.755895 1.774432 0.000000 14 N 3.923499 2.872237 2.880598 0.000000 15 C 5.348444 4.130835 4.226398 1.448219 0.000000 16 O 6.139929 5.035678 5.169743 2.305090 1.197464 17 C 5.957624 4.550646 4.639955 2.459311 1.500064 18 H 5.914612 4.671873 4.385567 2.735738 2.141232 19 H 5.714450 4.130022 4.543993 2.729172 2.149270 20 H 7.017584 5.588666 5.717742 3.378566 2.116306 21 H 3.465117 2.242520 2.247048 1.013094 2.085428 22 H 5.487099 4.857147 5.005894 2.676789 2.730765 23 Br 5.660847 5.542237 4.835596 3.351705 3.653870 16 17 18 19 20 16 O 0.000000 17 C 2.407791 0.000000 18 H 3.106943 1.093710 0.000000 19 H 3.118275 1.093497 1.769654 0.000000 20 H 2.554506 1.086557 1.780017 1.778558 0.000000 21 H 3.156162 2.504559 2.577715 2.482771 3.563811 22 H 2.136463 4.224800 4.773825 4.725779 4.630020 23 Br 3.394644 4.916093 4.926511 5.684226 5.405840 21 22 23 21 H 0.000000 22 H 3.665334 0.000000 23 Br 4.157224 2.494697 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542498 -0.442883 0.781020 2 6 0 -0.029032 0.814497 0.158915 3 6 0 -0.932186 1.833436 -0.229681 4 6 0 -2.255638 1.681384 0.128363 5 6 0 -2.779095 0.566330 0.847380 6 6 0 -1.965699 -0.459376 1.162995 7 1 0 -2.321139 -1.341547 1.679547 8 1 0 -3.827533 0.552976 1.113303 9 1 0 -2.945326 2.473159 -0.144591 10 6 0 -0.453764 3.059616 -0.961652 11 1 0 -1.290927 3.711849 -1.203367 12 1 0 0.246856 3.647179 -0.359730 13 1 0 0.036488 2.801968 -1.905684 14 7 0 1.286213 0.987578 -0.049875 15 6 0 2.404387 0.221195 0.459714 16 8 0 2.228649 -0.718091 1.181363 17 6 0 3.732964 0.744421 0.000030 18 1 0 3.800148 0.703374 -1.090843 19 1 0 3.871789 1.784279 0.308510 20 1 0 4.518673 0.132315 0.434304 21 1 0 1.543851 1.828063 -0.553430 22 1 0 0.127007 -0.815957 1.552842 23 35 0 -0.390549 -1.850220 -0.657576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7588514 0.6594516 0.4204574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.9969634293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.23D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.62D-07 NBFU= 415 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1511 1155. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 958 907. Error on total polarization charges = 0.01351 SCF Done: E(RB3LYP) = -3053.66156303 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.85066 -62.50458 -56.32508 -56.32022 -56.32016 Alpha occ. eigenvalues -- -19.16086 -14.42215 -10.33904 -10.31624 -10.28417 Alpha occ. eigenvalues -- -10.24826 -10.23914 -10.23761 -10.21858 -10.19933 Alpha occ. eigenvalues -- -10.19600 -8.72254 -6.55543 -6.54006 -6.53981 Alpha occ. eigenvalues -- -2.66520 -2.66102 -2.66080 -2.64862 -2.64861 Alpha occ. eigenvalues -- -1.11619 -1.01876 -0.91603 -0.85335 -0.82388 Alpha occ. eigenvalues -- -0.78964 -0.75708 -0.73416 -0.69232 -0.65446 Alpha occ. eigenvalues -- -0.62487 -0.59364 -0.54043 -0.53812 -0.51501 Alpha occ. eigenvalues -- -0.50299 -0.49192 -0.47708 -0.46974 -0.45874 Alpha occ. eigenvalues -- -0.44500 -0.43401 -0.42876 -0.41575 -0.40619 Alpha occ. eigenvalues -- -0.39800 -0.38603 -0.36586 -0.32512 -0.31976 Alpha occ. eigenvalues -- -0.31491 -0.28098 Alpha virt. eigenvalues -- -0.16505 -0.06476 -0.04947 -0.01833 -0.00927 Alpha virt. eigenvalues -- 0.00561 0.01301 0.02595 0.03234 0.03646 Alpha virt. eigenvalues -- 0.04093 0.04460 0.04805 0.05151 0.05646 Alpha virt. eigenvalues -- 0.06588 0.06790 0.07022 0.07728 0.07821 Alpha virt. eigenvalues -- 0.08359 0.08967 0.09416 0.09659 0.10448 Alpha virt. eigenvalues -- 0.11294 0.12137 0.12527 0.12904 0.13261 Alpha virt. eigenvalues -- 0.13971 0.14424 0.14675 0.14810 0.15557 Alpha virt. eigenvalues -- 0.15922 0.16308 0.16969 0.17376 0.18336 Alpha virt. eigenvalues -- 0.18510 0.18605 0.18953 0.19933 0.20497 Alpha virt. eigenvalues -- 0.21187 0.21326 0.21756 0.22134 0.22338 Alpha virt. eigenvalues -- 0.22720 0.23002 0.24083 0.24473 0.25517 Alpha virt. eigenvalues -- 0.26109 0.26309 0.26650 0.26930 0.27680 Alpha virt. eigenvalues -- 0.28572 0.28847 0.29626 0.30735 0.31297 Alpha virt. eigenvalues -- 0.31418 0.31955 0.33117 0.33717 0.34289 Alpha virt. eigenvalues -- 0.34629 0.35810 0.38303 0.39101 0.40080 Alpha virt. eigenvalues -- 0.40592 0.41984 0.42388 0.43209 0.44008 Alpha virt. eigenvalues -- 0.44800 0.45879 0.47127 0.47450 0.48203 Alpha virt. eigenvalues -- 0.49409 0.49971 0.50121 0.50929 0.51563 Alpha virt. eigenvalues -- 0.52893 0.53157 0.53819 0.55316 0.55905 Alpha virt. eigenvalues -- 0.56676 0.57260 0.57897 0.58472 0.59248 Alpha virt. eigenvalues -- 0.59985 0.61687 0.62271 0.63018 0.63126 Alpha virt. eigenvalues -- 0.64444 0.64925 0.65436 0.66107 0.67293 Alpha virt. eigenvalues -- 0.68081 0.68334 0.68981 0.70061 0.70605 Alpha virt. eigenvalues -- 0.71244 0.73076 0.73762 0.74770 0.75304 Alpha virt. eigenvalues -- 0.76057 0.77204 0.78699 0.79545 0.79910 Alpha virt. eigenvalues -- 0.81246 0.81250 0.82608 0.83395 0.84323 Alpha virt. eigenvalues -- 0.85539 0.86338 0.87190 0.90813 0.93207 Alpha virt. eigenvalues -- 0.96618 0.97266 0.97712 0.98074 0.99738 Alpha virt. eigenvalues -- 1.01672 1.02936 1.07139 1.07240 1.07515 Alpha virt. eigenvalues -- 1.08174 1.10295 1.11152 1.13180 1.13327 Alpha virt. eigenvalues -- 1.14289 1.14390 1.16279 1.16716 1.18251 Alpha virt. eigenvalues -- 1.20290 1.23384 1.24306 1.24725 1.25844 Alpha virt. eigenvalues -- 1.26159 1.27745 1.28430 1.28926 1.30037 Alpha virt. eigenvalues -- 1.32240 1.33179 1.34558 1.35537 1.40104 Alpha virt. eigenvalues -- 1.41192 1.42019 1.42526 1.43610 1.45731 Alpha virt. eigenvalues -- 1.49050 1.52032 1.52877 1.54224 1.56316 Alpha virt. eigenvalues -- 1.57507 1.61047 1.62602 1.64026 1.67315 Alpha virt. eigenvalues -- 1.67702 1.68787 1.75307 1.76515 1.77492 Alpha virt. eigenvalues -- 1.78226 1.80090 1.83433 1.84292 1.85508 Alpha virt. eigenvalues -- 1.87158 1.88213 1.89774 1.92801 1.93820 Alpha virt. eigenvalues -- 1.94152 1.96523 1.97558 2.00177 2.02254 Alpha virt. eigenvalues -- 2.03911 2.05610 2.06804 2.12514 2.13737 Alpha virt. eigenvalues -- 2.16370 2.17170 2.18179 2.20017 2.21068 Alpha virt. eigenvalues -- 2.23118 2.24180 2.26889 2.28552 2.30587 Alpha virt. eigenvalues -- 2.32343 2.33803 2.35606 2.36112 2.38103 Alpha virt. eigenvalues -- 2.40296 2.46416 2.51584 2.54437 2.56325 Alpha virt. eigenvalues -- 2.60466 2.62270 2.63914 2.65474 2.66309 Alpha virt. eigenvalues -- 2.67712 2.68414 2.72363 2.73824 2.76171 Alpha virt. eigenvalues -- 2.77397 2.80860 2.83424 2.84202 2.87112 Alpha virt. eigenvalues -- 2.88917 2.90220 2.92206 2.94309 2.95959 Alpha virt. eigenvalues -- 3.02222 3.05157 3.07771 3.10083 3.11214 Alpha virt. eigenvalues -- 3.13834 3.16006 3.16305 3.19715 3.20045 Alpha virt. eigenvalues -- 3.22250 3.23444 3.24691 3.26720 3.28623 Alpha virt. eigenvalues -- 3.29545 3.33107 3.34193 3.35050 3.37550 Alpha virt. eigenvalues -- 3.38839 3.40252 3.41644 3.43620 3.44501 Alpha virt. eigenvalues -- 3.46178 3.46494 3.47314 3.48301 3.49858 Alpha virt. eigenvalues -- 3.51508 3.53417 3.54294 3.55490 3.56505 Alpha virt. eigenvalues -- 3.59036 3.60859 3.63010 3.64661 3.65839 Alpha virt. eigenvalues -- 3.68721 3.71174 3.72777 3.74884 3.76145 Alpha virt. eigenvalues -- 3.77568 3.79149 3.83191 3.83541 3.89712 Alpha virt. eigenvalues -- 3.91188 3.93306 3.96029 3.98956 4.02535 Alpha virt. eigenvalues -- 4.12482 4.15339 4.17810 4.19502 4.26615 Alpha virt. eigenvalues -- 4.27774 4.34535 4.34687 4.47185 4.55226 Alpha virt. eigenvalues -- 4.72460 4.74519 4.94484 4.96805 5.02023 Alpha virt. eigenvalues -- 5.06237 5.07543 5.10108 5.32101 5.41119 Alpha virt. eigenvalues -- 5.51479 5.65959 6.06640 6.22312 6.23477 Alpha virt. eigenvalues -- 6.31355 6.33757 6.38361 6.80050 6.86954 Alpha virt. eigenvalues -- 6.90791 7.02358 7.20468 7.26913 7.58712 Alpha virt. eigenvalues -- 7.65161 7.77370 23.66826 23.85680 23.90230 Alpha virt. eigenvalues -- 23.94873 23.96862 24.02410 24.06525 24.16767 Alpha virt. eigenvalues -- 24.19964 35.65048 48.10774 49.99044 289.78842 Alpha virt. eigenvalues -- 289.84825 289.991101020.95309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.003610 0.281373 -2.719008 -1.413569 0.109585 -1.082127 2 C 0.281373 9.775839 -0.533780 -2.299110 -0.047062 -1.153214 3 C -2.719008 -0.533780 8.346357 1.234252 -0.262295 0.311430 4 C -1.413569 -2.299110 1.234252 8.198802 0.081952 0.364582 5 C 0.109585 -0.047062 -0.262295 0.081952 5.659390 0.319778 6 C -1.082127 -1.153214 0.311430 0.364582 0.319778 7.175857 7 H -0.042655 0.005911 0.000129 0.014880 -0.032985 0.408388 8 H 0.003965 0.003010 -0.000302 -0.037382 0.424397 -0.042460 9 H 0.014449 0.022441 -0.049112 0.356566 -0.020290 0.010576 10 C -0.229654 -0.234984 -0.064058 -0.267214 -0.125488 0.152839 11 H 0.013208 0.088233 -0.057796 -0.086826 0.019517 -0.005693 12 H 0.004017 -0.049721 -0.008721 0.018069 -0.009163 0.008554 13 H -0.014209 -0.036732 -0.008077 0.020885 0.001557 -0.004277 14 N 0.173304 -0.178523 -0.095425 0.053560 0.004868 -0.010296 15 C 0.258214 0.028278 -0.236449 -0.034932 0.002375 -0.180174 16 O 0.047515 -0.140143 0.003311 0.005798 0.004446 0.019881 17 C -0.190317 0.015671 0.119399 0.038217 0.001895 -0.055376 18 H 0.007073 -0.007488 -0.003731 -0.000336 0.000018 0.000250 19 H 0.005121 0.000027 -0.004293 -0.000409 0.000099 -0.000521 20 H -0.000604 0.001687 0.001473 -0.000031 -0.000012 0.000520 21 H -0.011918 -0.115137 0.077222 0.019467 0.002858 -0.000505 22 H 0.419530 0.000609 -0.006334 -0.010163 0.004584 -0.069583 23 Br -0.043738 -0.136332 0.086452 0.079970 0.037355 0.091650 7 8 9 10 11 12 1 C -0.042655 0.003965 0.014449 -0.229654 0.013208 0.004017 2 C 0.005911 0.003010 0.022441 -0.234984 0.088233 -0.049721 3 C 0.000129 -0.000302 -0.049112 -0.064058 -0.057796 -0.008721 4 C 0.014880 -0.037382 0.356566 -0.267214 -0.086826 0.018069 5 C -0.032985 0.424397 -0.020290 -0.125488 0.019517 -0.009163 6 C 0.408388 -0.042460 0.010576 0.152839 -0.005693 0.008554 7 H 0.496166 -0.005268 -0.000276 -0.000949 0.000000 -0.000001 8 H -0.005268 0.515852 -0.004354 0.001741 -0.000060 0.000009 9 H -0.000276 -0.004354 0.508814 0.005518 0.004905 0.000211 10 C -0.000949 0.001741 0.005518 6.232012 0.396343 0.402717 11 H 0.000000 -0.000060 0.004905 0.396343 0.500310 -0.014744 12 H -0.000001 0.000009 0.000211 0.402717 -0.014744 0.510122 13 H -0.000002 0.000007 0.000226 0.394491 -0.015301 -0.037739 14 N 0.000189 0.000246 -0.000357 0.027890 -0.001200 0.000173 15 C 0.000616 -0.000052 0.000104 -0.014022 0.000000 0.001271 16 O 0.000066 0.000012 -0.000010 -0.001878 0.000014 -0.000194 17 C 0.000064 -0.000008 -0.000007 -0.026236 0.000313 -0.004138 18 H -0.000000 0.000000 0.000000 -0.000619 -0.000001 0.000035 19 H -0.000000 -0.000000 0.000000 -0.001786 -0.000002 -0.000049 20 H -0.000000 -0.000000 0.000000 0.000355 -0.000000 -0.000004 21 H 0.000015 0.000000 -0.000044 -0.011198 0.000168 -0.000524 22 H -0.004637 -0.000217 0.000048 -0.000581 0.000006 -0.000014 23 Br -0.002692 -0.000936 -0.000333 -0.012924 0.000073 -0.000777 13 14 15 16 17 18 1 C -0.014209 0.173304 0.258214 0.047515 -0.190317 0.007073 2 C -0.036732 -0.178523 0.028278 -0.140143 0.015671 -0.007488 3 C -0.008077 -0.095425 -0.236449 0.003311 0.119399 -0.003731 4 C 0.020885 0.053560 -0.034932 0.005798 0.038217 -0.000336 5 C 0.001557 0.004868 0.002375 0.004446 0.001895 0.000018 6 C -0.004277 -0.010296 -0.180174 0.019881 -0.055376 0.000250 7 H -0.000002 0.000189 0.000616 0.000066 0.000064 -0.000000 8 H 0.000007 0.000246 -0.000052 0.000012 -0.000008 0.000000 9 H 0.000226 -0.000357 0.000104 -0.000010 -0.000007 0.000000 10 C 0.394491 0.027890 -0.014022 -0.001878 -0.026236 -0.000619 11 H -0.015301 -0.001200 0.000000 0.000014 0.000313 -0.000001 12 H -0.037739 0.000173 0.001271 -0.000194 -0.004138 0.000035 13 H 0.509105 0.005755 0.001667 0.000092 0.002257 -0.000017 14 N 0.005755 6.629010 0.367240 -0.031553 -0.095067 0.007556 15 C 0.001667 0.367240 5.185143 0.376799 -0.288336 -0.015936 16 O 0.000092 -0.031553 0.376799 8.108736 0.026776 -0.000101 17 C 0.002257 -0.095067 -0.288336 0.026776 5.854589 0.383886 18 H -0.000017 0.007556 -0.015936 -0.000101 0.383886 0.487623 19 H 0.000041 -0.000719 -0.006539 -0.000584 0.376047 -0.024177 20 H -0.000001 0.004795 -0.081113 0.004726 0.451138 -0.019678 21 H -0.000344 0.375928 -0.036113 0.005100 0.024560 0.000120 22 H 0.000014 -0.014255 0.016084 0.002827 0.013701 -0.000000 23 Br 0.000984 0.013081 0.023704 -0.006276 -0.001282 0.000822 19 20 21 22 23 1 C 0.005121 -0.000604 -0.011918 0.419530 -0.043738 2 C 0.000027 0.001687 -0.115137 0.000609 -0.136332 3 C -0.004293 0.001473 0.077222 -0.006334 0.086452 4 C -0.000409 -0.000031 0.019467 -0.010163 0.079970 5 C 0.000099 -0.000012 0.002858 0.004584 0.037355 6 C -0.000521 0.000520 -0.000505 -0.069583 0.091650 7 H -0.000000 -0.000000 0.000015 -0.004637 -0.002692 8 H -0.000000 -0.000000 0.000000 -0.000217 -0.000936 9 H 0.000000 0.000000 -0.000044 0.000048 -0.000333 10 C -0.001786 0.000355 -0.011198 -0.000581 -0.012924 11 H -0.000002 -0.000000 0.000168 0.000006 0.000073 12 H -0.000049 -0.000004 -0.000524 -0.000014 -0.000777 13 H 0.000041 -0.000001 -0.000344 0.000014 0.000984 14 N -0.000719 0.004795 0.375928 -0.014255 0.013081 15 C -0.006539 -0.081113 -0.036113 0.016084 0.023704 16 O -0.000584 0.004726 0.005100 0.002827 -0.006276 17 C 0.376047 0.451138 0.024560 0.013701 -0.001282 18 H -0.024177 -0.019678 0.000120 -0.000000 0.000822 19 H 0.492881 -0.019162 0.001919 -0.000047 -0.000314 20 H -0.019162 0.487161 -0.000519 0.000048 -0.000435 21 H 0.001919 -0.000519 0.349487 -0.000392 -0.001263 22 H -0.000047 0.000048 -0.000392 0.465153 -0.039473 23 Br -0.000314 -0.000435 -0.001263 -0.039473 34.879638 Mulliken charges: 1 1 C 0.406835 2 C 0.709147 3 C -0.130644 4 C -0.337027 5 C -0.177380 6 C -0.260079 7 H 0.163040 8 H 0.141798 9 H 0.150928 10 C -0.622313 11 H 0.158532 12 H 0.180609 13 H 0.179616 14 N -0.236201 15 C 0.632171 16 O -0.425360 17 C -0.647746 18 H 0.184700 19 H 0.182468 20 H 0.169654 21 H 0.321115 22 H 0.223092 23 Br 0.033045 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.629927 2 C 0.709147 3 C -0.130644 4 C -0.186099 5 C -0.035582 6 C -0.097039 10 C -0.103556 14 N 0.084914 15 C 0.632171 16 O -0.425360 17 C -0.110924 23 Br 0.033045 Electronic spatial extent (au): = 2700.1584 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6982 Y= 7.9029 Z= -0.2083 Tot= 7.9364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1838 YY= -63.8440 ZZ= -78.3535 XY= 4.0933 XZ= -8.3844 YZ= -3.5250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.9433 YY= 0.2831 ZZ= -14.2264 XY= 4.0933 XZ= -8.3844 YZ= -3.5250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8473 YYY= -12.0452 ZZZ= -20.2930 XYY= -10.3456 XXY= 25.8680 XXZ= -2.2196 XZZ= -5.7347 YZZ= -19.3902 YYZ= -19.9377 XYZ= 8.4105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1361.6326 YYYY= -1098.9495 ZZZZ= -345.0207 XXXY= 34.0250 XXXZ= -48.7703 YYYX= 4.5073 YYYZ= 12.6201 ZZZX= -0.8239 ZZZY= 24.0691 XXYY= -434.5246 XXZZ= -348.3889 YYZZ= -244.1199 XXYZ= 7.5484 YYXZ= 4.9660 ZZXY= 22.9671 N-N= 1.004996963429D+03 E-N=-9.260154029389D+03 KE= 3.048746041516D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000327409 0.000431295 -0.000274670 2 6 -0.002166888 0.000486972 0.002700846 3 6 0.000749334 -0.000085342 0.000429306 4 6 -0.000302455 -0.000285398 0.002474359 5 6 -0.002058258 -0.000040546 -0.001805293 6 6 0.002108678 0.000461928 -0.000716278 7 1 -0.000122747 0.000167590 0.000587808 8 1 -0.000409084 0.000078503 0.000263454 9 1 -0.000645554 -0.000015610 -0.000254571 10 6 0.000315264 -0.000037805 0.000854848 11 1 0.000285451 0.000160497 -0.001053618 12 1 -0.000545910 -0.000558315 -0.000795532 13 1 -0.000376198 0.000698308 -0.000600833 14 7 -0.002911518 0.000626857 -0.003656624 15 6 0.008049551 -0.002306107 0.010718209 16 8 -0.003541360 0.001189160 -0.007502928 17 6 -0.000683763 0.000327076 -0.000446211 18 1 0.000847170 0.000734791 -0.000331560 19 1 0.000850545 -0.000747736 -0.000681307 20 1 0.000089056 -0.000013671 -0.000181712 21 1 -0.000461980 -0.000006256 0.000554414 22 1 0.001528974 -0.000146043 0.000290661 23 35 -0.000925717 -0.001120147 -0.000572767 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718209 RMS 0.002168704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008087641 RMS 0.001291218 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00686 0.00765 0.00873 0.01054 0.01068 Eigenvalues --- 0.01471 0.01561 0.01782 0.01788 0.01894 Eigenvalues --- 0.02073 0.02155 0.02382 0.02447 0.04677 Eigenvalues --- 0.06997 0.07223 0.07348 0.07513 0.07626 Eigenvalues --- 0.12078 0.13509 0.15950 0.15989 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16761 0.22022 0.22025 Eigenvalues --- 0.22683 0.24434 0.24979 0.24998 0.24998 Eigenvalues --- 0.25000 0.31751 0.32219 0.32371 0.34273 Eigenvalues --- 0.34298 0.34387 0.34412 0.34475 0.34995 Eigenvalues --- 0.35078 0.35214 0.35405 0.35717 0.35787 Eigenvalues --- 0.38479 0.40273 0.41967 0.45458 0.47857 Eigenvalues --- 0.54214 0.56557 1.06108 RFO step: Lambda=-6.39368208D-04 EMin= 6.85917862D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03382860 RMS(Int)= 0.00048864 Iteration 2 RMS(Cart)= 0.00064412 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 0.00105 0.00000 0.00332 0.00332 2.82634 R2 2.78482 0.00025 0.00000 0.00078 0.00078 2.78560 R3 2.05549 -0.00133 0.00000 -0.00378 -0.00378 2.05171 R4 3.81390 0.00143 0.00000 0.01054 0.01054 3.82444 R5 2.67577 -0.00089 0.00000 -0.00198 -0.00199 2.67378 R6 2.53774 -0.00268 0.00000 -0.00474 -0.00474 2.53300 R7 2.60675 -0.00171 0.00000 -0.00354 -0.00354 2.60321 R8 2.84602 -0.00163 0.00000 -0.00514 -0.00514 2.84089 R9 2.69532 0.00119 0.00000 0.00271 0.00271 2.69803 R10 2.05023 -0.00069 0.00000 -0.00195 -0.00195 2.04828 R11 2.54468 -0.00192 0.00000 -0.00350 -0.00349 2.54119 R12 2.04415 -0.00047 0.00000 -0.00131 -0.00131 2.04284 R13 2.04526 -0.00057 0.00000 -0.00159 -0.00159 2.04367 R14 2.05683 -0.00008 0.00000 -0.00022 -0.00022 2.05661 R15 2.06872 -0.00054 0.00000 -0.00157 -0.00157 2.06715 R16 2.06830 -0.00062 0.00000 -0.00180 -0.00180 2.06650 R17 2.73674 -0.00591 0.00000 -0.01533 -0.01533 2.72141 R18 1.91447 0.00051 0.00000 0.00113 0.00113 1.91560 R19 2.26288 0.00809 0.00000 0.00762 0.00762 2.27050 R20 2.83471 -0.00194 0.00000 -0.00599 -0.00599 2.82872 R21 2.06681 -0.00079 0.00000 -0.00230 -0.00230 2.06452 R22 2.06641 -0.00083 0.00000 -0.00240 -0.00240 2.06401 R23 2.05330 -0.00002 0.00000 -0.00006 -0.00006 2.05324 A1 2.03678 0.00007 0.00000 0.00141 0.00138 2.03817 A2 1.95263 0.00012 0.00000 -0.00241 -0.00244 1.95019 A3 1.83818 0.00026 0.00000 0.00576 0.00572 1.84390 A4 1.98961 -0.00065 0.00000 -0.00904 -0.00906 1.98055 A5 1.82313 0.00050 0.00000 0.00741 0.00739 1.83052 A6 1.79290 -0.00022 0.00000 -0.00083 -0.00080 1.79209 A7 2.09525 -0.00025 0.00000 -0.00057 -0.00057 2.09468 A8 2.10582 0.00197 0.00000 0.00765 0.00765 2.11347 A9 2.08206 -0.00171 0.00000 -0.00705 -0.00705 2.07501 A10 2.05037 0.00025 0.00000 0.00116 0.00115 2.05152 A11 2.11373 -0.00034 0.00000 -0.00154 -0.00154 2.11219 A12 2.11843 0.00009 0.00000 0.00021 0.00021 2.11864 A13 2.17624 -0.00015 0.00000 -0.00085 -0.00085 2.17539 A14 2.05347 -0.00002 0.00000 -0.00017 -0.00017 2.05330 A15 2.05337 0.00017 0.00000 0.00100 0.00100 2.05437 A16 2.08513 0.00065 0.00000 0.00271 0.00271 2.08784 A17 2.08207 -0.00035 0.00000 -0.00151 -0.00152 2.08055 A18 2.11582 -0.00029 0.00000 -0.00108 -0.00109 2.11473 A19 2.11073 -0.00060 0.00000 -0.00249 -0.00250 2.10823 A20 2.03756 0.00018 0.00000 0.00067 0.00064 2.03820 A21 2.13453 0.00042 0.00000 0.00217 0.00213 2.13666 A22 1.92995 -0.00113 0.00000 -0.00561 -0.00562 1.92434 A23 1.95310 -0.00062 0.00000 -0.00468 -0.00469 1.94840 A24 1.94963 -0.00036 0.00000 -0.00289 -0.00290 1.94673 A25 1.86788 0.00111 0.00000 0.00808 0.00807 1.87595 A26 1.86924 0.00105 0.00000 0.00808 0.00808 1.87732 A27 1.89012 0.00011 0.00000 -0.00192 -0.00195 1.88818 A28 2.25658 0.00290 0.00000 0.01311 0.01312 2.26970 A29 2.01892 -0.00100 0.00000 -0.00380 -0.00380 2.01512 A30 2.00157 -0.00188 0.00000 -0.00927 -0.00927 1.99230 A31 2.11045 0.00347 0.00000 0.01391 0.01387 2.12431 A32 1.97298 -0.00224 0.00000 -0.00888 -0.00892 1.96405 A33 2.19970 -0.00123 0.00000 -0.00485 -0.00489 2.19480 A34 1.92513 -0.00084 0.00000 -0.00637 -0.00640 1.91872 A35 1.93658 -0.00109 0.00000 -0.00786 -0.00789 1.92870 A36 1.89808 0.00032 0.00000 0.00412 0.00413 1.90221 A37 1.88521 0.00029 0.00000 -0.00228 -0.00235 1.88286 A38 1.91036 0.00061 0.00000 0.00587 0.00587 1.91624 A39 1.90833 0.00075 0.00000 0.00677 0.00678 1.91510 D1 -0.17273 -0.00023 0.00000 0.01022 0.01022 -0.16251 D2 2.97997 -0.00029 0.00000 0.00659 0.00657 2.98654 D3 -2.50845 0.00056 0.00000 0.02518 0.02518 -2.48327 D4 0.64424 0.00049 0.00000 0.02155 0.02154 0.66578 D5 1.83982 0.00062 0.00000 0.02415 0.02416 1.86399 D6 -1.29066 0.00055 0.00000 0.02051 0.02052 -1.27015 D7 0.10473 0.00023 0.00000 -0.00821 -0.00821 0.09652 D8 -3.06529 0.00039 0.00000 0.00541 0.00541 -3.05989 D9 2.42388 -0.00022 0.00000 -0.02038 -0.02036 2.40352 D10 -0.74615 -0.00006 0.00000 -0.00676 -0.00674 -0.75289 D11 -1.91620 -0.00048 0.00000 -0.02115 -0.02117 -1.93737 D12 1.19697 -0.00032 0.00000 -0.00753 -0.00755 1.18942 D13 0.12793 0.00006 0.00000 -0.00622 -0.00621 0.12173 D14 -3.05206 -0.00009 0.00000 -0.01111 -0.01109 -3.06316 D15 -3.02461 0.00015 0.00000 -0.00254 -0.00255 -3.02716 D16 0.07857 -0.00000 0.00000 -0.00743 -0.00743 0.07114 D17 -0.22189 0.00037 0.00000 0.01501 0.01501 -0.20689 D18 3.04593 0.00038 0.00000 0.01542 0.01541 3.06134 D19 2.93072 0.00029 0.00000 0.01136 0.01136 2.94208 D20 -0.08464 0.00031 0.00000 0.01177 0.01177 -0.07288 D21 -0.01266 0.00004 0.00000 -0.00048 -0.00048 -0.01314 D22 3.11348 -0.00011 0.00000 -0.00254 -0.00254 3.11094 D23 -3.11574 0.00020 0.00000 0.00446 0.00447 -3.11127 D24 0.01040 0.00005 0.00000 0.00241 0.00241 0.01282 D25 3.11011 0.00018 0.00000 0.01226 0.01226 3.12237 D26 -1.09251 0.00041 0.00000 0.01562 0.01561 -1.07690 D27 1.03010 -0.00015 0.00000 0.00772 0.00772 1.03782 D28 -0.07139 0.00002 0.00000 0.00720 0.00720 -0.06419 D29 2.00917 0.00026 0.00000 0.01056 0.01055 2.01973 D30 -2.15141 -0.00030 0.00000 0.00265 0.00266 -2.14874 D31 -0.05664 -0.00008 0.00000 0.00247 0.00247 -0.05417 D32 3.10417 -0.00024 0.00000 -0.00484 -0.00484 3.09933 D33 3.10041 0.00007 0.00000 0.00453 0.00454 3.10494 D34 -0.02197 -0.00009 0.00000 -0.00277 -0.00277 -0.02475 D35 0.00454 -0.00011 0.00000 0.00216 0.00216 0.00669 D36 -3.10702 -0.00027 0.00000 -0.01221 -0.01222 -3.11923 D37 3.12654 0.00006 0.00000 0.00960 0.00961 3.13615 D38 0.01498 -0.00011 0.00000 -0.00476 -0.00477 0.01022 D39 -0.00364 0.00045 0.00000 0.04411 0.04417 0.04054 D40 -3.13393 0.00032 0.00000 0.02795 0.02789 -3.10604 D41 3.01276 0.00049 0.00000 0.04401 0.04407 3.05683 D42 -0.11753 0.00036 0.00000 0.02785 0.02779 -0.08975 D43 -1.06324 0.00052 0.00000 0.01288 0.01281 -1.05042 D44 1.02517 -0.00038 0.00000 0.00081 0.00080 1.02598 D45 3.12481 0.00008 0.00000 0.00697 0.00693 3.13174 D46 2.09035 0.00034 0.00000 -0.00441 -0.00440 2.08595 D47 -2.10443 -0.00055 0.00000 -0.01648 -0.01641 -2.12084 D48 -0.00479 -0.00010 0.00000 -0.01032 -0.01028 -0.01507 Item Value Threshold Converged? Maximum Force 0.008088 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.139950 0.001800 NO RMS Displacement 0.033778 0.001200 NO Predicted change in Energy=-3.238210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009381 0.005986 -0.015110 2 6 0 -0.004566 -0.003761 1.480427 3 6 0 1.213917 -0.004942 2.199628 4 6 0 2.378329 0.151378 1.480337 5 6 0 2.442313 0.298782 0.061674 6 6 0 1.313553 0.226869 -0.665685 7 1 0 1.312099 0.311860 -1.743804 8 1 0 3.402484 0.455594 -0.409603 9 1 0 3.310592 0.179927 2.032527 10 6 0 1.228518 -0.115579 3.698812 11 1 0 2.252849 -0.118679 4.066447 12 1 0 0.712647 0.725910 4.170368 13 1 0 0.753477 -1.040389 4.037780 14 7 0 -1.158743 -0.020047 2.161821 15 6 0 -2.507420 0.195450 1.705154 16 8 0 -2.757944 0.394070 0.546975 17 6 0 -3.506612 0.133681 2.818032 18 1 0 -3.473619 -0.849065 3.294127 19 1 0 -3.278287 0.882921 3.579263 20 1 0 -4.498660 0.313064 2.412811 21 1 0 -1.069364 -0.098967 3.168477 22 1 0 -0.786352 0.623354 -0.420635 23 35 0 -0.543382 -1.857625 -0.578312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495634 0.000000 3 C 2.521129 1.414904 0.000000 4 C 2.805247 2.387939 1.377560 0.000000 5 C 2.451690 2.844575 2.484362 1.427735 0.000000 6 C 1.474076 2.529115 2.876401 2.396843 1.344739 7 H 2.186097 3.496983 3.957356 3.399660 2.130096 8 H 3.445420 3.923163 3.436569 2.171017 1.081027 9 H 3.888582 3.365833 2.111432 1.083903 2.156919 10 C 3.910792 2.540518 1.503332 2.512959 3.856653 11 H 4.659163 3.434622 2.139469 2.603199 4.030928 12 H 4.304776 2.877950 2.160840 3.215719 4.478342 13 H 4.251411 2.861692 2.159389 3.255913 4.522717 14 N 2.470672 1.340406 2.373009 3.606201 4.180894 15 C 3.054421 2.520807 3.759390 4.891117 5.216470 16 O 2.850375 2.934399 4.320435 5.226027 5.223722 17 C 4.517212 3.751320 4.762881 6.035086 6.558542 18 H 4.879903 4.004794 4.887071 6.207738 6.838462 19 H 4.949474 3.988555 4.782426 6.077660 6.740914 20 H 5.129476 4.600717 5.725392 6.941802 7.328380 21 H 3.363024 1.998092 2.482112 3.846957 4.705561 22 H 1.085719 2.149070 3.355833 3.721781 3.280586 23 Br 2.023805 2.822328 3.773259 4.100063 3.738188 6 7 8 9 10 6 C 0.000000 7 H 1.081465 0.000000 8 H 2.116962 2.484041 0.000000 9 H 3.357189 4.274583 2.459357 0.000000 10 C 4.378737 5.460015 4.683102 2.683070 0.000000 11 H 4.836812 5.901644 4.656874 2.311886 1.088310 12 H 4.898728 5.958877 5.318310 3.408486 1.093888 13 H 4.903286 5.963838 5.388360 3.471174 1.093543 14 N 3.764041 4.633480 5.257685 4.475675 2.840859 15 C 4.496854 5.147581 6.282264 5.827236 4.246015 16 O 4.251539 4.671154 6.234557 6.251389 5.107416 17 C 5.948021 6.637927 7.632618 6.862465 4.822796 18 H 6.305137 7.044970 7.918367 6.976818 4.776177 19 H 6.287685 7.052149 7.792712 6.804405 4.617639 20 H 6.577718 7.144394 8.391329 7.819640 5.885414 21 H 4.526064 5.474546 5.753922 4.533451 2.358345 22 H 2.151011 2.500260 4.192208 4.795788 4.644951 23 Br 2.793019 3.083480 4.577041 5.081458 4.946528 11 12 13 14 15 11 H 0.000000 12 H 1.759646 0.000000 13 H 1.760252 1.771739 0.000000 14 N 3.908489 2.844787 2.866514 0.000000 15 C 5.323020 4.089927 4.195461 1.440109 0.000000 16 O 6.144725 5.028329 5.154946 2.310123 1.201495 17 C 5.898611 4.470089 4.584166 2.442690 1.496896 18 H 5.824292 4.557759 4.296273 2.707035 2.132929 19 H 5.642165 4.037526 4.490488 2.704988 2.139892 20 H 6.964466 5.515176 5.661917 3.365859 2.116518 21 H 3.441488 2.204489 2.228163 1.013693 2.072680 22 H 5.470033 4.830613 5.001658 2.687327 2.768422 23 Br 5.693560 5.549975 4.863952 3.356142 3.645102 16 17 18 19 20 16 O 0.000000 17 C 2.405411 0.000000 18 H 3.099099 1.092495 0.000000 19 H 3.115205 1.092229 1.766135 0.000000 20 H 2.553036 1.086527 1.782686 1.781757 0.000000 21 H 3.157002 2.473280 2.521681 2.451977 3.535657 22 H 2.208171 4.257765 4.815484 4.719778 4.680377 23 Br 3.352713 4.927594 4.959765 5.681173 5.413217 21 22 23 21 H 0.000000 22 H 3.671999 0.000000 23 Br 4.172285 2.497830 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568281 -0.436601 0.778354 2 6 0 -0.031354 0.815058 0.160310 3 6 0 -0.916581 1.846492 -0.232718 4 6 0 -2.244225 1.711054 0.108877 5 6 0 -2.790642 0.598013 0.816687 6 6 0 -1.997475 -0.438864 1.139325 7 1 0 -2.367992 -1.313285 1.656696 8 1 0 -3.840591 0.600456 1.074021 9 1 0 -2.918644 2.513885 -0.165833 10 6 0 -0.412537 3.069907 -0.946302 11 1 0 -1.239999 3.736399 -1.181918 12 1 0 0.297114 3.631527 -0.331836 13 1 0 0.080938 2.811117 -1.887231 14 7 0 1.283872 0.979444 -0.039305 15 6 0 2.398692 0.211516 0.451998 16 8 0 2.241057 -0.770900 1.125495 17 6 0 3.717218 0.775117 0.022417 18 1 0 3.780242 0.785698 -1.068208 19 1 0 3.826922 1.803155 0.374649 20 1 0 4.514488 0.160375 0.431067 21 1 0 1.547695 1.826838 -0.529096 22 1 0 0.078245 -0.803745 1.569553 23 35 0 -0.388653 -1.867185 -0.641839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7544446 0.6646115 0.4172678 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.3938993259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.20D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.45D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.000432 0.002168 0.002176 Ang= 0.36 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10738992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1516 1162. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1319. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1579 486. Error on total polarization charges = 0.01350 SCF Done: E(RB3LYP) = -3053.66182728 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000645615 -0.001258834 0.000670650 2 6 -0.000496123 -0.000163367 0.000055050 3 6 0.000640340 0.000251992 -0.000199688 4 6 -0.000098299 -0.000210150 0.000672619 5 6 -0.000602174 0.000081491 -0.000617380 6 6 0.000347773 0.000459437 0.000061404 7 1 -0.000057516 -0.000131984 0.000067862 8 1 0.000122052 -0.000018323 0.000076278 9 1 0.000053343 -0.000004065 -0.000122821 10 6 0.000473119 -0.000099235 0.000583781 11 1 -0.000193009 0.000053821 -0.000085227 12 1 -0.000000425 -0.000053437 0.000026835 13 1 -0.000027463 0.000009973 0.000064671 14 7 -0.002322961 0.001059748 -0.002175776 15 6 0.003550509 -0.002627907 0.003594124 16 8 0.000721833 0.001120211 -0.002750091 17 6 -0.001073475 0.000865659 -0.000125395 18 1 -0.000066777 -0.000083419 0.000101691 19 1 -0.000070945 -0.000096089 0.000220012 20 1 0.000166415 -0.000072990 0.000201073 21 1 -0.000031151 0.000094563 -0.000027357 22 1 -0.000634230 0.000364488 -0.000248157 23 35 0.000244782 0.000458417 -0.000044160 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594124 RMS 0.000944123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585547 RMS 0.000723426 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-04 DEPred=-3.24D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4417D-01 Trust test= 8.16D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00682 0.00764 0.00878 0.01055 0.01165 Eigenvalues --- 0.01463 0.01576 0.01772 0.01799 0.01893 Eigenvalues --- 0.02073 0.02155 0.02382 0.02472 0.04587 Eigenvalues --- 0.07007 0.07255 0.07301 0.07503 0.07525 Eigenvalues --- 0.11995 0.13523 0.15562 0.15957 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.16872 0.21879 0.22698 Eigenvalues --- 0.22802 0.24375 0.24801 0.24978 0.25000 Eigenvalues --- 0.30624 0.31607 0.32068 0.32274 0.34086 Eigenvalues --- 0.34282 0.34328 0.34401 0.34480 0.34789 Eigenvalues --- 0.35004 0.35220 0.35406 0.35715 0.35773 Eigenvalues --- 0.39288 0.40495 0.43333 0.45508 0.47811 Eigenvalues --- 0.53962 0.55979 1.00336 RFO step: Lambda=-1.90862816D-04 EMin= 6.81878749D-03 Quartic linear search produced a step of -0.15951. Iteration 1 RMS(Cart)= 0.02035316 RMS(Int)= 0.00020024 Iteration 2 RMS(Cart)= 0.00033205 RMS(Int)= 0.00005117 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82634 -0.00047 -0.00053 0.00032 -0.00021 2.82613 R2 2.78560 -0.00008 -0.00013 0.00010 -0.00003 2.78557 R3 2.05171 0.00077 0.00060 0.00010 0.00070 2.05241 R4 3.82444 -0.00047 -0.00168 0.00195 0.00026 3.82470 R5 2.67378 0.00084 0.00032 0.00075 0.00107 2.67485 R6 2.53300 -0.00122 0.00076 -0.00400 -0.00324 2.52976 R7 2.60321 -0.00016 0.00057 -0.00186 -0.00129 2.60192 R8 2.84089 0.00058 0.00082 -0.00084 -0.00002 2.84087 R9 2.69803 0.00052 -0.00043 0.00234 0.00190 2.69993 R10 2.04828 -0.00002 0.00031 -0.00095 -0.00064 2.04764 R11 2.54119 -0.00033 0.00056 -0.00214 -0.00158 2.53961 R12 2.04284 0.00007 0.00021 -0.00043 -0.00023 2.04262 R13 2.04367 -0.00007 0.00025 -0.00090 -0.00065 2.04302 R14 2.05661 -0.00021 0.00004 -0.00060 -0.00056 2.05605 R15 2.06715 -0.00003 0.00025 -0.00080 -0.00055 2.06660 R16 2.06650 0.00002 0.00029 -0.00079 -0.00050 2.06599 R17 2.72141 -0.00359 0.00244 -0.01489 -0.01244 2.70897 R18 1.91560 -0.00003 -0.00018 0.00046 0.00028 1.91588 R19 2.27050 0.00268 -0.00122 0.00562 0.00441 2.27490 R20 2.82872 0.00099 0.00096 -0.00019 0.00077 2.82949 R21 2.06452 0.00013 0.00037 -0.00075 -0.00039 2.06413 R22 2.06401 0.00008 0.00038 -0.00091 -0.00053 2.06348 R23 2.05324 -0.00025 0.00001 -0.00061 -0.00061 2.05263 A1 2.03817 -0.00014 -0.00022 -0.00013 -0.00035 2.03782 A2 1.95019 -0.00002 0.00039 -0.00188 -0.00149 1.94869 A3 1.84390 0.00034 -0.00091 0.00495 0.00404 1.84794 A4 1.98055 0.00004 0.00145 -0.00437 -0.00292 1.97763 A5 1.83052 -0.00014 -0.00118 0.00306 0.00188 1.83240 A6 1.79209 -0.00004 0.00013 -0.00025 -0.00012 1.79197 A7 2.09468 0.00051 0.00009 0.00142 0.00150 2.09618 A8 2.11347 -0.00250 -0.00122 -0.00482 -0.00607 2.10740 A9 2.07501 0.00199 0.00112 0.00348 0.00458 2.07960 A10 2.05152 -0.00057 -0.00018 -0.00138 -0.00156 2.04996 A11 2.11219 0.00075 0.00025 0.00178 0.00202 2.11421 A12 2.11864 -0.00018 -0.00003 -0.00053 -0.00057 2.11807 A13 2.17539 -0.00003 0.00014 -0.00048 -0.00034 2.17505 A14 2.05330 0.00016 0.00003 0.00071 0.00073 2.05403 A15 2.05437 -0.00013 -0.00016 -0.00029 -0.00045 2.05392 A16 2.08784 0.00026 -0.00043 0.00209 0.00166 2.08950 A17 2.08055 -0.00024 0.00024 -0.00172 -0.00147 2.07908 A18 2.11473 -0.00002 0.00017 -0.00036 -0.00018 2.11455 A19 2.10823 -0.00004 0.00040 -0.00164 -0.00124 2.10699 A20 2.03820 -0.00007 -0.00010 0.00004 -0.00006 2.03814 A21 2.13666 0.00010 -0.00034 0.00162 0.00129 2.13795 A22 1.92434 -0.00006 0.00090 -0.00295 -0.00205 1.92228 A23 1.94840 0.00004 0.00075 -0.00205 -0.00130 1.94711 A24 1.94673 0.00009 0.00046 -0.00078 -0.00031 1.94641 A25 1.87595 -0.00002 -0.00129 0.00347 0.00219 1.87814 A26 1.87732 0.00001 -0.00129 0.00395 0.00266 1.87999 A27 1.88818 -0.00007 0.00031 -0.00125 -0.00094 1.88724 A28 2.26970 -0.00252 -0.00209 -0.00367 -0.00577 2.26393 A29 2.01512 0.00129 0.00061 0.00297 0.00357 2.01869 A30 1.99230 0.00120 0.00148 0.00003 0.00150 1.99380 A31 2.12431 -0.00238 -0.00221 -0.00153 -0.00405 2.12027 A32 1.96405 0.00197 0.00142 0.00256 0.00368 1.96773 A33 2.19480 0.00041 0.00078 -0.00083 -0.00035 2.19445 A34 1.91872 0.00002 0.00102 -0.00309 -0.00207 1.91666 A35 1.92870 0.00026 0.00126 -0.00221 -0.00095 1.92775 A36 1.90221 0.00016 -0.00066 0.00289 0.00223 1.90444 A37 1.88286 -0.00020 0.00037 -0.00246 -0.00208 1.88078 A38 1.91624 -0.00013 -0.00094 0.00187 0.00093 1.91717 A39 1.91510 -0.00012 -0.00108 0.00298 0.00189 1.91699 D1 -0.16251 -0.00013 -0.00163 -0.00091 -0.00254 -0.16505 D2 2.98654 -0.00029 -0.00105 -0.01227 -0.01329 2.97325 D3 -2.48327 -0.00002 -0.00402 0.00781 0.00379 -2.47948 D4 0.66578 -0.00018 -0.00344 -0.00354 -0.00696 0.65882 D5 1.86399 -0.00015 -0.00385 0.00631 0.00245 1.86644 D6 -1.27015 -0.00031 -0.00327 -0.00505 -0.00830 -1.27845 D7 0.09652 0.00014 0.00131 0.00170 0.00301 0.09953 D8 -3.05989 0.00006 -0.00086 0.00340 0.00254 -3.05735 D9 2.40352 -0.00000 0.00325 -0.00600 -0.00275 2.40077 D10 -0.75289 -0.00008 0.00108 -0.00430 -0.00322 -0.75611 D11 -1.93737 -0.00011 0.00338 -0.00654 -0.00315 -1.94052 D12 1.18942 -0.00019 0.00120 -0.00483 -0.00363 1.18579 D13 0.12173 -0.00000 0.00099 -0.00153 -0.00055 0.12118 D14 -3.06316 0.00000 0.00177 -0.00504 -0.00329 -3.06644 D15 -3.02716 0.00014 0.00041 0.00955 0.00999 -3.01717 D16 0.07114 0.00014 0.00119 0.00603 0.00725 0.07839 D17 -0.20689 -0.00012 -0.00239 0.00466 0.00226 -0.20463 D18 3.06134 0.00004 -0.00246 0.01149 0.00903 3.07037 D19 2.94208 -0.00028 -0.00181 -0.00656 -0.00838 2.93370 D20 -0.07288 -0.00011 -0.00188 0.00027 -0.00161 -0.07448 D21 -0.01314 0.00012 0.00008 0.00320 0.00328 -0.00986 D22 3.11094 0.00005 0.00040 -0.00089 -0.00049 3.11046 D23 -3.11127 0.00008 -0.00071 0.00666 0.00596 -3.10531 D24 0.01282 0.00001 -0.00038 0.00258 0.00219 0.01501 D25 3.12237 0.00004 -0.00196 0.00937 0.00742 3.12979 D26 -1.07690 -0.00000 -0.00249 0.01045 0.00796 -1.06893 D27 1.03782 0.00001 -0.00123 0.00687 0.00564 1.04346 D28 -0.06419 0.00004 -0.00115 0.00570 0.00455 -0.05964 D29 2.01973 -0.00000 -0.00168 0.00678 0.00510 2.02482 D30 -2.14874 0.00001 -0.00042 0.00320 0.00277 -2.14597 D31 -0.05417 -0.00005 -0.00039 -0.00230 -0.00269 -0.05686 D32 3.09933 -0.00005 0.00077 -0.00403 -0.00326 3.09606 D33 3.10494 0.00001 -0.00072 0.00178 0.00106 3.10600 D34 -0.02475 0.00002 0.00044 0.00005 0.00049 -0.02426 D35 0.00669 -0.00007 -0.00034 -0.00035 -0.00069 0.00600 D36 -3.11923 0.00001 0.00195 -0.00213 -0.00018 -3.11941 D37 3.13615 -0.00007 -0.00153 0.00142 -0.00012 3.13602 D38 0.01022 0.00000 0.00076 -0.00037 0.00039 0.01061 D39 0.04054 -0.00029 -0.00705 -0.00660 -0.01362 0.02691 D40 -3.10604 0.00024 -0.00445 0.03480 0.03033 -3.07571 D41 3.05683 -0.00045 -0.00703 -0.01318 -0.02018 3.03665 D42 -0.08975 0.00009 -0.00443 0.02822 0.02377 -0.06598 D43 -1.05042 -0.00030 -0.00204 -0.02364 -0.02569 -1.07612 D44 1.02598 -0.00038 -0.00013 -0.03000 -0.03014 0.99584 D45 3.13174 -0.00026 -0.00111 -0.02584 -0.02696 3.10478 D46 2.08595 0.00025 0.00070 0.01975 0.02047 2.10641 D47 -2.12084 0.00018 0.00262 0.01340 0.01602 -2.10482 D48 -0.01507 0.00030 0.00164 0.01755 0.01920 0.00413 Item Value Threshold Converged? Maximum Force 0.003586 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.079615 0.001800 NO RMS Displacement 0.020375 0.001200 NO Predicted change in Energy=-1.062494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003373 -0.008922 -0.007897 2 6 0 -0.004947 -0.023275 1.487535 3 6 0 1.215527 -0.012854 2.204392 4 6 0 2.374856 0.158128 1.481544 5 6 0 2.431145 0.313546 0.062397 6 6 0 1.302180 0.231949 -0.662071 7 1 0 1.295554 0.322543 -1.739369 8 1 0 3.387896 0.484869 -0.410505 9 1 0 3.308853 0.196322 2.029543 10 6 0 1.237462 -0.123435 3.703481 11 1 0 2.263483 -0.108823 4.065201 12 1 0 0.708313 0.709035 4.175657 13 1 0 0.778036 -1.055347 4.043656 14 7 0 -1.159204 -0.042248 2.165341 15 6 0 -2.498171 0.171780 1.700202 16 8 0 -2.733829 0.384787 0.539042 17 6 0 -3.505881 0.150893 2.807449 18 1 0 -3.502471 -0.827623 3.292831 19 1 0 -3.257576 0.898612 3.563499 20 1 0 -4.490328 0.355194 2.396387 21 1 0 -1.075475 -0.115988 3.173023 22 1 0 -0.799231 0.604225 -0.407234 23 35 0 -0.534354 -1.873574 -0.582594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495524 0.000000 3 C 2.522610 1.415468 0.000000 4 C 2.805401 2.386714 1.376876 0.000000 5 C 2.450103 2.842360 2.484433 1.428742 0.000000 6 C 1.474063 2.528739 2.878202 2.398159 1.343902 7 H 2.185771 3.496255 3.958806 3.400912 2.129790 8 H 3.443969 3.920733 3.435783 2.170912 1.080907 9 H 3.888379 3.365006 2.111005 1.083565 2.157262 10 C 3.912854 2.542446 1.503322 2.511961 3.856596 11 H 4.659207 3.434742 2.137763 2.599798 4.028517 12 H 4.302851 2.875937 2.159693 3.215448 4.476993 13 H 4.255608 2.865657 2.158954 3.253733 4.522949 14 N 2.464885 1.338690 2.375234 3.605178 4.176071 15 C 3.034465 2.509869 3.752313 4.877949 5.196215 16 O 2.818940 2.917696 4.304524 5.199841 5.187410 17 C 4.501842 3.745537 4.762582 6.028362 6.542939 18 H 4.884262 4.017305 4.909995 6.228598 6.851698 19 H 4.920597 3.967253 4.763044 6.050384 6.705338 20 H 5.109453 4.592156 5.720935 6.928674 7.304521 21 H 3.360599 1.998873 2.489492 3.852405 4.707109 22 H 1.086090 2.148207 3.355686 3.720391 3.277251 23 Br 2.023945 2.826537 3.780431 4.105116 3.740814 6 7 8 9 10 6 C 0.000000 7 H 1.081121 0.000000 8 H 2.116003 2.483974 0.000000 9 H 3.357498 4.274810 2.458320 0.000000 10 C 4.380471 5.461400 4.681803 2.682346 0.000000 11 H 4.836045 5.900508 4.652818 2.308640 1.088013 12 H 4.897335 5.956656 5.316323 3.410497 1.093597 13 H 4.906702 5.967394 5.387317 3.468194 1.093276 14 N 3.758703 4.626626 5.252518 4.476482 2.848943 15 C 4.475111 5.123058 6.260902 5.816408 4.249145 16 O 4.213715 4.629358 6.195739 6.226646 5.103246 17 C 5.929720 6.614892 7.615178 6.859141 4.835022 18 H 6.312575 7.047478 7.931865 7.002749 4.809520 19 H 6.252300 7.013077 7.754108 6.779692 4.611891 20 H 6.551526 7.112100 8.364321 7.809420 5.894502 21 H 4.525731 5.472264 5.755378 4.541742 2.372998 22 H 2.149292 2.498410 4.188829 4.793810 4.644953 23 Br 2.795067 3.083767 4.579947 5.087039 4.957092 11 12 13 14 15 11 H 0.000000 12 H 1.760581 0.000000 13 H 1.761512 1.770687 0.000000 14 N 3.915187 2.844893 2.882245 0.000000 15 C 5.324031 4.086326 4.210838 1.433525 0.000000 16 O 6.136006 5.017813 5.166188 2.303617 1.203826 17 C 5.910580 4.465753 4.619001 2.440594 1.497302 18 H 5.861694 4.568523 4.351820 2.716422 2.131640 19 H 5.634600 4.017332 4.509398 2.691325 2.139359 20 H 6.972389 5.506076 5.697261 3.362697 2.118255 21 H 3.456106 2.206318 2.252976 1.013840 2.067867 22 H 5.467296 4.825615 5.005235 2.676873 2.741294 23 Br 5.704755 5.554731 4.877915 3.360854 3.640221 16 17 18 19 20 16 O 0.000000 17 C 2.407579 0.000000 18 H 3.105495 1.092291 0.000000 19 H 3.112180 1.091949 1.764404 0.000000 20 H 2.556539 1.086207 1.782843 1.782451 0.000000 21 H 3.152581 2.472195 2.532013 2.437919 3.533609 22 H 2.164778 4.226778 4.800851 4.679406 4.641821 23 Br 3.346035 4.941744 4.992259 5.682521 5.430604 21 22 23 21 H 0.000000 22 H 3.662411 0.000000 23 Br 4.181696 2.498079 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558432 -0.431093 0.770986 2 6 0 -0.021876 0.816213 0.144144 3 6 0 -0.904465 1.853962 -0.240126 4 6 0 -2.227874 1.726867 0.117954 5 6 0 -2.771248 0.618673 0.837646 6 6 0 -1.982114 -0.422435 1.152977 7 1 0 -2.350709 -1.292401 1.678448 8 1 0 -3.817272 0.630084 1.109792 9 1 0 -2.901182 2.532972 -0.148434 10 6 0 -0.402213 3.075410 -0.958309 11 1 0 -1.229104 3.747853 -1.177045 12 1 0 0.322300 3.627796 -0.353409 13 1 0 0.074770 2.815098 -1.906980 14 7 0 1.292544 0.969852 -0.057809 15 6 0 2.392030 0.194084 0.436468 16 8 0 2.216584 -0.776860 1.126167 17 6 0 3.721903 0.759452 0.044409 18 1 0 3.815418 0.765486 -1.043855 19 1 0 3.815945 1.790140 0.392531 20 1 0 4.509410 0.150388 0.478826 21 1 0 1.565912 1.815527 -0.545635 22 1 0 0.095226 -0.797710 1.557060 23 35 0 -0.404442 -1.871603 -0.642368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7506682 0.6671362 0.4178581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.7007375163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.20D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.45D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000799 -0.000755 0.003014 Ang= 0.37 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10795827. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1559 1104. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1703 1651. Error on total polarization charges = 0.01352 SCF Done: E(RB3LYP) = -3053.66184670 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000444364 -0.000917690 -0.000096513 2 6 0.000937886 0.000405036 -0.001170350 3 6 -0.000304131 0.000056229 -0.000247840 4 6 0.000034729 0.000026204 -0.000535759 5 6 0.000395592 0.000098995 0.000196679 6 6 -0.000312402 -0.000169477 0.000364001 7 1 0.000033839 -0.000149837 -0.000162379 8 1 0.000232383 0.000026133 0.000033567 9 1 0.000237128 -0.000037842 -0.000003888 10 6 -0.000017480 -0.000168660 0.000103417 11 1 -0.000151767 0.000034949 0.000209995 12 1 0.000106632 0.000126046 0.000235723 13 1 0.000019400 -0.000144823 0.000128345 14 7 -0.001364491 -0.001030271 0.000155207 15 6 0.001509822 0.004067835 0.001312017 16 8 -0.000732811 -0.001425194 -0.000578167 17 6 -0.000734102 -0.001222673 -0.000571620 18 1 -0.000434477 -0.000302290 0.000439590 19 1 -0.000006756 0.000182096 0.000073439 20 1 0.000068383 -0.000113701 0.000077207 21 1 0.000225025 -0.000161640 -0.000123319 22 1 -0.000465415 0.000094767 -0.000012424 23 35 0.000278646 0.000725808 0.000173070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004067835 RMS 0.000712318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676933 RMS 0.000381964 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-05 DEPred=-1.06D-04 R= 1.83D-01 Trust test= 1.83D-01 RLast= 8.25D-02 DXMaxT set to 3.44D-01 ITU= 0 1 0 Eigenvalues --- 0.00670 0.00760 0.01009 0.01105 0.01392 Eigenvalues --- 0.01531 0.01718 0.01800 0.01879 0.02069 Eigenvalues --- 0.02144 0.02262 0.02380 0.02538 0.04554 Eigenvalues --- 0.06928 0.07204 0.07290 0.07481 0.07515 Eigenvalues --- 0.11985 0.13795 0.15011 0.15952 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16414 0.16951 0.21325 0.22656 Eigenvalues --- 0.22753 0.23586 0.24552 0.24973 0.25626 Eigenvalues --- 0.28300 0.31858 0.31977 0.32598 0.34230 Eigenvalues --- 0.34281 0.34347 0.34442 0.34541 0.34794 Eigenvalues --- 0.35006 0.35232 0.35411 0.35722 0.35789 Eigenvalues --- 0.38946 0.40454 0.43045 0.45504 0.47931 Eigenvalues --- 0.54114 0.57510 0.95314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.62618498D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.23597 0.76403 Iteration 1 RMS(Cart)= 0.00943264 RMS(Int)= 0.00009323 Iteration 2 RMS(Cart)= 0.00016534 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82613 -0.00015 0.00016 -0.00042 -0.00026 2.82587 R2 2.78557 0.00008 0.00002 0.00007 0.00009 2.78567 R3 2.05241 0.00041 -0.00054 0.00128 0.00075 2.05316 R4 3.82470 -0.00079 -0.00020 -0.00223 -0.00243 3.82227 R5 2.67485 0.00019 -0.00081 0.00140 0.00058 2.67543 R6 2.52976 0.00168 0.00248 -0.00250 -0.00002 2.52973 R7 2.60192 0.00048 0.00099 -0.00111 -0.00013 2.60179 R8 2.84087 0.00067 0.00001 0.00087 0.00088 2.84175 R9 2.69993 -0.00032 -0.00145 0.00195 0.00049 2.70042 R10 2.04764 0.00020 0.00049 -0.00052 -0.00004 2.04760 R11 2.53961 0.00033 0.00121 -0.00163 -0.00042 2.53918 R12 2.04262 0.00019 0.00017 -0.00004 0.00014 2.04275 R13 2.04302 0.00015 0.00050 -0.00059 -0.00010 2.04293 R14 2.05605 -0.00007 0.00043 -0.00075 -0.00032 2.05572 R15 2.06660 0.00014 0.00042 -0.00048 -0.00006 2.06654 R16 2.06599 0.00015 0.00039 -0.00042 -0.00003 2.06596 R17 2.70897 0.00022 0.00951 -0.01459 -0.00508 2.70389 R18 1.91588 -0.00009 -0.00021 0.00026 0.00004 1.91592 R19 2.27490 0.00044 -0.00337 0.00550 0.00214 2.27704 R20 2.82949 0.00079 -0.00059 0.00192 0.00134 2.83083 R21 2.06413 0.00047 0.00029 0.00014 0.00044 2.06457 R22 2.06348 0.00018 0.00040 -0.00043 -0.00002 2.06346 R23 2.05263 -0.00012 0.00046 -0.00087 -0.00040 2.05223 A1 2.03782 0.00004 0.00027 -0.00041 -0.00015 2.03767 A2 1.94869 -0.00015 0.00114 -0.00201 -0.00086 1.94784 A3 1.84794 0.00006 -0.00309 0.00470 0.00161 1.84956 A4 1.97763 0.00022 0.00223 -0.00238 -0.00015 1.97748 A5 1.83240 -0.00017 -0.00143 0.00159 0.00016 1.83256 A6 1.79197 -0.00002 0.00009 -0.00048 -0.00039 1.79158 A7 2.09618 -0.00017 -0.00115 0.00131 0.00017 2.09635 A8 2.10740 0.00085 0.00463 -0.00532 -0.00067 2.10673 A9 2.07960 -0.00067 -0.00350 0.00399 0.00050 2.08010 A10 2.04996 0.00010 0.00119 -0.00164 -0.00045 2.04951 A11 2.11421 -0.00013 -0.00154 0.00214 0.00059 2.11480 A12 2.11807 0.00003 0.00044 -0.00055 -0.00011 2.11796 A13 2.17505 0.00006 0.00026 -0.00028 -0.00002 2.17503 A14 2.05403 0.00010 -0.00056 0.00116 0.00060 2.05463 A15 2.05392 -0.00016 0.00034 -0.00093 -0.00059 2.05333 A16 2.08950 -0.00027 -0.00127 0.00141 0.00015 2.08965 A17 2.07908 0.00001 0.00112 -0.00184 -0.00072 2.07836 A18 2.11455 0.00026 0.00014 0.00042 0.00055 2.11510 A19 2.10699 0.00024 0.00094 -0.00106 -0.00011 2.10688 A20 2.03814 -0.00011 0.00005 -0.00027 -0.00023 2.03791 A21 2.13795 -0.00013 -0.00098 0.00130 0.00031 2.13826 A22 1.92228 0.00024 0.00157 -0.00193 -0.00036 1.92192 A23 1.94711 0.00020 0.00099 -0.00098 0.00001 1.94712 A24 1.94641 0.00006 0.00024 -0.00017 0.00007 1.94648 A25 1.87814 -0.00029 -0.00167 0.00168 0.00001 1.87814 A26 1.87999 -0.00018 -0.00204 0.00269 0.00065 1.88064 A27 1.88724 -0.00006 0.00071 -0.00108 -0.00036 1.88688 A28 2.26393 0.00095 0.00441 -0.00440 0.00001 2.26394 A29 2.01869 -0.00070 -0.00273 0.00253 -0.00019 2.01850 A30 1.99380 -0.00024 -0.00115 0.00133 0.00019 1.99399 A31 2.12027 0.00008 0.00309 -0.00389 -0.00091 2.11936 A32 1.96773 0.00093 -0.00281 0.00629 0.00336 1.97110 A33 2.19445 -0.00096 0.00027 -0.00190 -0.00175 2.19270 A34 1.91666 0.00076 0.00158 -0.00014 0.00144 1.91810 A35 1.92775 -0.00012 0.00072 -0.00159 -0.00087 1.92689 A36 1.90444 -0.00007 -0.00171 0.00227 0.00056 1.90501 A37 1.88078 -0.00018 0.00159 -0.00260 -0.00101 1.87977 A38 1.91717 -0.00035 -0.00071 0.00017 -0.00054 1.91663 A39 1.91699 -0.00004 -0.00145 0.00184 0.00039 1.91739 D1 -0.16505 0.00000 0.00194 -0.00489 -0.00295 -0.16800 D2 2.97325 0.00017 0.01016 -0.01267 -0.00254 2.97071 D3 -2.47948 -0.00021 -0.00289 0.00120 -0.00168 -2.48117 D4 0.65882 -0.00004 0.00532 -0.00658 -0.00127 0.65755 D5 1.86644 -0.00015 -0.00187 0.00017 -0.00170 1.86474 D6 -1.27845 0.00002 0.00634 -0.00761 -0.00128 -1.27973 D7 0.09953 -0.00003 -0.00230 0.00401 0.00171 0.10123 D8 -3.05735 -0.00007 -0.00194 0.00183 -0.00011 -3.05746 D9 2.40077 0.00002 0.00210 -0.00200 0.00010 2.40086 D10 -0.75611 -0.00003 0.00246 -0.00418 -0.00172 -0.75783 D11 -1.94052 -0.00000 0.00241 -0.00275 -0.00034 -1.94086 D12 1.18579 -0.00005 0.00277 -0.00493 -0.00216 1.18363 D13 0.12118 0.00004 0.00042 0.00125 0.00167 0.12285 D14 -3.06644 0.00012 0.00251 -0.00006 0.00246 -3.06398 D15 -3.01717 -0.00013 -0.00763 0.00892 0.00127 -3.01590 D16 0.07839 -0.00005 -0.00554 0.00762 0.00206 0.08044 D17 -0.20463 -0.00013 -0.00173 -0.00014 -0.00186 -0.20649 D18 3.07037 -0.00025 -0.00690 0.00498 -0.00192 3.06845 D19 2.93370 0.00005 0.00640 -0.00785 -0.00145 2.93225 D20 -0.07448 -0.00008 0.00123 -0.00274 -0.00151 -0.07600 D21 -0.00986 -0.00003 -0.00251 0.00342 0.00091 -0.00895 D22 3.11046 0.00004 0.00037 0.00032 0.00069 3.11115 D23 -3.10531 -0.00010 -0.00455 0.00465 0.00010 -3.10522 D24 0.01501 -0.00004 -0.00167 0.00155 -0.00012 0.01489 D25 3.12979 -0.00003 -0.00567 0.00692 0.00125 3.13104 D26 -1.06893 -0.00011 -0.00609 0.00712 0.00103 -1.06790 D27 1.04346 -0.00001 -0.00431 0.00494 0.00063 1.04409 D28 -0.05964 0.00005 -0.00348 0.00554 0.00207 -0.05757 D29 2.02482 -0.00003 -0.00389 0.00574 0.00184 2.02667 D30 -2.14597 0.00007 -0.00212 0.00356 0.00144 -2.14453 D31 -0.05686 -0.00002 0.00206 -0.00422 -0.00216 -0.05902 D32 3.09606 0.00005 0.00249 -0.00315 -0.00066 3.09541 D33 3.10600 -0.00009 -0.00081 -0.00115 -0.00196 3.10405 D34 -0.02426 -0.00002 -0.00038 -0.00008 -0.00045 -0.02471 D35 0.00600 0.00006 0.00053 0.00016 0.00069 0.00669 D36 -3.11941 0.00010 0.00014 0.00248 0.00262 -3.11680 D37 3.13602 -0.00001 0.00009 -0.00095 -0.00085 3.13517 D38 0.01061 0.00004 -0.00030 0.00137 0.00107 0.01168 D39 0.02691 0.00050 0.01041 0.01217 0.02257 0.04948 D40 -3.07571 -0.00071 -0.02317 -0.00106 -0.02421 -3.09992 D41 3.03665 0.00059 0.01542 0.00720 0.02261 3.05925 D42 -0.06598 -0.00061 -0.01816 -0.00603 -0.02417 -0.09015 D43 -1.07612 0.00061 0.01963 0.00490 0.02454 -1.05158 D44 0.99584 0.00079 0.02303 0.00062 0.02366 1.01949 D45 3.10478 0.00062 0.02060 0.00336 0.02396 3.12874 D46 2.10641 -0.00069 -0.01564 -0.00896 -0.02461 2.08181 D47 -2.10482 -0.00051 -0.01224 -0.01324 -0.02548 -2.13030 D48 0.00413 -0.00069 -0.01467 -0.01050 -0.02518 -0.02105 Item Value Threshold Converged? Maximum Force 0.001677 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.041708 0.001800 NO RMS Displacement 0.009399 0.001200 NO Predicted change in Energy=-8.188446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002326 -0.005743 -0.005973 2 6 0 -0.004406 -0.017127 1.489355 3 6 0 1.217049 -0.011823 2.205205 4 6 0 2.376059 0.153604 1.480680 5 6 0 2.430961 0.309081 0.061222 6 6 0 1.301135 0.230756 -0.661848 7 1 0 1.293488 0.319126 -1.739273 8 1 0 3.388159 0.476393 -0.412375 9 1 0 3.311347 0.187365 2.026727 10 6 0 1.240862 -0.122737 3.704708 11 1 0 2.267411 -0.111025 4.064512 12 1 0 0.714943 0.711226 4.177785 13 1 0 0.778782 -1.053087 4.045508 14 7 0 -1.158433 -0.029083 2.167687 15 6 0 -2.493826 0.192228 1.703964 16 8 0 -2.730503 0.383532 0.538070 17 6 0 -3.509167 0.145635 2.804393 18 1 0 -3.491104 -0.834966 3.285744 19 1 0 -3.279647 0.893668 3.566033 20 1 0 -4.494503 0.333299 2.388127 21 1 0 -1.074482 -0.103023 3.175359 22 1 0 -0.799036 0.609975 -0.404921 23 35 0 -0.542206 -1.867480 -0.579179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495387 0.000000 3 C 2.522874 1.415776 0.000000 4 C 2.805376 2.386595 1.376810 0.000000 5 C 2.449876 2.842004 2.484597 1.429003 0.000000 6 C 1.474112 2.528548 2.878525 2.398300 1.343679 7 H 2.185628 3.495946 3.959075 3.401096 2.129725 8 H 3.444050 3.920413 3.435665 2.170760 1.080979 9 H 3.888287 3.365234 2.111306 1.083545 2.157106 10 C 3.913670 2.543548 1.503789 2.512238 3.857175 11 H 4.659457 3.435317 2.137785 2.599619 4.028594 12 H 4.304149 2.876737 2.160089 3.216306 4.478005 13 H 4.256091 2.867144 2.159404 3.253574 4.523244 14 N 2.464286 1.338677 2.375841 3.605272 4.175560 15 C 3.032137 2.507409 3.750130 4.875154 5.192858 16 O 2.813516 2.914974 4.303349 5.197918 5.183978 17 C 4.500185 3.746888 4.766649 6.032261 6.544985 18 H 4.871044 4.006612 4.900188 6.217647 6.839389 19 H 4.933509 3.983634 4.784563 6.073170 6.725807 20 H 5.105697 4.592555 5.724893 6.932559 7.305965 21 H 3.360038 1.998762 2.490107 3.852795 4.706996 22 H 1.086485 2.147784 3.356187 3.720887 3.277302 23 Br 2.022658 2.826990 3.780375 4.104153 3.739953 6 7 8 9 10 6 C 0.000000 7 H 1.081070 0.000000 8 H 2.116187 2.484560 0.000000 9 H 3.357272 4.274561 2.457368 0.000000 10 C 4.381256 5.462138 4.681903 2.683038 0.000000 11 H 4.836216 5.900633 4.652274 2.308984 1.087842 12 H 4.898624 5.958190 5.317029 3.412154 1.093565 13 H 4.907169 5.967544 5.387103 3.468153 1.093258 14 N 3.758092 4.625744 5.252021 4.477237 2.850933 15 C 4.472167 5.120130 6.257587 5.814140 4.248537 16 O 4.209185 4.624169 6.192737 6.225635 5.104473 17 C 5.929678 6.613660 7.617750 6.864832 4.842041 18 H 6.299587 7.033851 7.919597 6.993113 4.803571 19 H 6.268811 7.027797 7.775698 6.805110 4.635440 20 H 6.549983 7.108901 8.366579 7.815574 5.902183 21 H 4.525386 5.471664 5.755235 4.543036 2.375166 22 H 2.149543 2.498749 4.189332 4.794451 4.646192 23 Br 2.794160 3.081694 4.579228 5.085568 4.957333 11 12 13 14 15 11 H 0.000000 12 H 1.760421 0.000000 13 H 1.761777 1.770416 0.000000 14 N 3.916767 2.845714 2.885758 0.000000 15 C 5.322924 4.084770 4.212315 1.430836 0.000000 16 O 6.136735 5.022550 5.165373 2.301588 1.204958 17 C 5.917992 4.477634 4.622100 2.441695 1.498010 18 H 5.855857 4.569166 4.342435 2.709401 2.133476 19 H 5.659305 4.045278 4.526653 2.703033 2.139353 20 H 6.980772 5.521235 5.698817 3.362927 2.119125 21 H 3.458165 2.206786 2.257070 1.013863 2.065602 22 H 5.467977 4.827378 5.006157 2.675046 2.737558 23 Br 5.704642 5.555075 4.878112 3.362249 3.641972 16 17 18 19 20 16 O 0.000000 17 C 2.408140 0.000000 18 H 3.100479 1.092522 0.000000 19 H 3.119353 1.091938 1.763931 0.000000 20 H 2.556742 1.085994 1.782518 1.782513 0.000000 21 H 3.151894 2.475306 2.527447 2.451279 3.536475 22 H 2.161266 4.226124 4.791252 4.690670 4.640489 23 Br 3.332258 4.929914 4.969881 5.683336 5.410082 21 22 23 21 H 0.000000 22 H 3.660962 0.000000 23 Br 4.182485 2.496819 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555121 -0.435999 0.770239 2 6 0 -0.030420 0.818321 0.147702 3 6 0 -0.923347 1.846662 -0.239100 4 6 0 -2.246244 1.704255 0.114834 5 6 0 -2.778997 0.589813 0.833334 6 6 0 -1.979627 -0.442951 1.149371 7 1 0 -2.340089 -1.318093 1.671775 8 1 0 -3.825955 0.590061 1.102398 9 1 0 -2.928507 2.502116 -0.153504 10 6 0 -0.433096 3.074156 -0.956242 11 1 0 -1.266976 3.737411 -1.175641 12 1 0 0.284391 3.634133 -0.350005 13 1 0 0.048563 2.819463 -1.904055 14 7 0 1.283106 0.986567 -0.048255 15 6 0 2.386826 0.224645 0.450312 16 8 0 2.217352 -0.762006 1.120926 17 6 0 3.714715 0.782650 0.038761 18 1 0 3.792602 0.791876 -1.050942 19 1 0 3.819830 1.811917 0.387886 20 1 0 4.505174 0.167965 0.459141 21 1 0 1.549077 1.835186 -0.535105 22 1 0 0.100954 -0.796526 1.557662 23 35 0 -0.382507 -1.872993 -0.642700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7513778 0.6679050 0.4181369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1005.0186499578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.41D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.000453 0.000375 -0.004707 Ang= -0.54 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10716300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 391. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1643 1594. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1555 565. Error on total polarization charges = 0.01352 SCF Done: E(RB3LYP) = -3053.66187890 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000414010 -0.000347325 -0.000242781 2 6 0.001427848 0.000463953 -0.001190132 3 6 -0.000664230 -0.000163419 -0.000155874 4 6 0.000099904 0.000094265 -0.000822921 5 6 0.000707435 0.000043286 0.000464332 6 6 -0.000476999 -0.000276907 0.000330449 7 1 0.000046677 -0.000084970 -0.000204936 8 1 0.000162195 0.000035377 0.000006521 9 1 0.000204059 -0.000007289 0.000052237 10 6 -0.000201597 -0.000081344 -0.000160556 11 1 -0.000055710 0.000003894 0.000268929 12 1 0.000062385 0.000181123 0.000219603 13 1 0.000062760 -0.000164891 0.000095839 14 7 -0.000721173 0.000234146 0.001304330 15 6 -0.000653950 -0.002032437 -0.001215317 16 8 -0.000453696 0.000823159 0.000941933 17 6 0.000106558 0.000803001 -0.000138431 18 1 -0.000099951 -0.000234723 -0.000032952 19 1 -0.000281462 0.000191466 0.000325912 20 1 0.000019158 0.000056109 -0.000026134 21 1 0.000289387 0.000009593 -0.000041971 22 1 -0.000252860 -0.000026233 0.000027640 23 35 0.000259254 0.000480165 0.000194281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032437 RMS 0.000514637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131892 RMS 0.000403144 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.22D-05 DEPred=-8.19D-05 R= 3.93D-01 Trust test= 3.93D-01 RLast= 7.73D-02 DXMaxT set to 3.44D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00671 0.00756 0.01055 0.01113 0.01477 Eigenvalues --- 0.01606 0.01760 0.01814 0.01901 0.02075 Eigenvalues --- 0.02138 0.02376 0.02484 0.03839 0.04589 Eigenvalues --- 0.06915 0.07188 0.07295 0.07496 0.07548 Eigenvalues --- 0.11989 0.13414 0.14942 0.15962 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16323 0.16484 0.16851 0.19360 0.22263 Eigenvalues --- 0.22714 0.23220 0.24507 0.24976 0.25274 Eigenvalues --- 0.28161 0.31902 0.32200 0.33123 0.34280 Eigenvalues --- 0.34311 0.34425 0.34450 0.34554 0.35002 Eigenvalues --- 0.35194 0.35354 0.35533 0.35745 0.35929 Eigenvalues --- 0.40338 0.40901 0.44911 0.45615 0.48180 Eigenvalues --- 0.54156 0.65129 0.93097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.46647922D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56413 0.29152 0.14435 Iteration 1 RMS(Cart)= 0.00613333 RMS(Int)= 0.00002700 Iteration 2 RMS(Cart)= 0.00003629 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82587 -0.00005 0.00014 -0.00039 -0.00025 2.82562 R2 2.78567 0.00010 -0.00004 0.00013 0.00009 2.78576 R3 2.05316 0.00017 -0.00043 0.00081 0.00038 2.05354 R4 3.82227 -0.00056 0.00102 -0.00358 -0.00256 3.81971 R5 2.67543 -0.00023 -0.00041 0.00021 -0.00020 2.67523 R6 2.52973 0.00213 0.00048 0.00171 0.00219 2.53192 R7 2.60179 0.00060 0.00024 0.00058 0.00082 2.60262 R8 2.84175 0.00041 -0.00038 0.00127 0.00089 2.84264 R9 2.70042 -0.00049 -0.00049 -0.00030 -0.00079 2.69964 R10 2.04760 0.00020 0.00011 0.00029 0.00040 2.04801 R11 2.53918 0.00051 0.00041 0.00030 0.00072 2.53990 R12 2.04275 0.00015 -0.00003 0.00030 0.00028 2.04303 R13 2.04293 0.00020 0.00014 0.00024 0.00038 2.04331 R14 2.05572 0.00004 0.00022 -0.00013 0.00009 2.05581 R15 2.06654 0.00020 0.00011 0.00027 0.00038 2.06692 R16 2.06596 0.00014 0.00009 0.00023 0.00032 2.06628 R17 2.70389 0.00123 0.00401 -0.00095 0.00306 2.70695 R18 1.91592 -0.00002 -0.00006 -0.00004 -0.00010 1.91582 R19 2.27704 -0.00070 -0.00157 0.00061 -0.00096 2.27608 R20 2.83083 0.00026 -0.00069 0.00140 0.00070 2.83153 R21 2.06457 0.00020 -0.00013 0.00060 0.00046 2.06503 R22 2.06346 0.00031 0.00009 0.00046 0.00054 2.06400 R23 2.05223 -0.00000 0.00026 -0.00024 0.00003 2.05226 A1 2.03767 0.00006 0.00011 -0.00015 -0.00004 2.03764 A2 1.94784 -0.00009 0.00059 -0.00028 0.00031 1.94815 A3 1.84956 -0.00008 -0.00129 0.00009 -0.00120 1.84836 A4 1.97748 0.00019 0.00049 0.00135 0.00184 1.97932 A5 1.83256 -0.00015 -0.00034 -0.00098 -0.00132 1.83123 A6 1.79158 0.00004 0.00019 -0.00021 -0.00003 1.79155 A7 2.09635 -0.00024 -0.00029 -0.00034 -0.00063 2.09572 A8 2.10673 0.00133 0.00117 0.00138 0.00255 2.10928 A9 2.08010 -0.00109 -0.00088 -0.00103 -0.00192 2.07818 A10 2.04951 0.00025 0.00042 0.00001 0.00043 2.04995 A11 2.11480 -0.00036 -0.00055 -0.00010 -0.00065 2.11415 A12 2.11796 0.00011 0.00013 0.00014 0.00027 2.11823 A13 2.17503 0.00008 0.00006 0.00017 0.00023 2.17526 A14 2.05463 0.00003 -0.00037 0.00046 0.00009 2.05472 A15 2.05333 -0.00010 0.00032 -0.00062 -0.00030 2.05303 A16 2.08965 -0.00037 -0.00030 -0.00066 -0.00097 2.08868 A17 2.07836 0.00012 0.00053 -0.00020 0.00032 2.07868 A18 2.11510 0.00025 -0.00021 0.00084 0.00063 2.11573 A19 2.10688 0.00024 0.00023 0.00050 0.00073 2.10761 A20 2.03791 -0.00009 0.00011 -0.00033 -0.00022 2.03769 A21 2.13826 -0.00014 -0.00032 -0.00021 -0.00053 2.13773 A22 1.92192 0.00029 0.00045 0.00068 0.00113 1.92305 A23 1.94712 0.00015 0.00018 0.00065 0.00083 1.94796 A24 1.94648 0.00001 0.00001 0.00027 0.00029 1.94677 A25 1.87814 -0.00027 -0.00032 -0.00115 -0.00147 1.87668 A26 1.88064 -0.00020 -0.00067 -0.00061 -0.00128 1.87936 A27 1.88688 -0.00001 0.00029 0.00005 0.00034 1.88722 A28 2.26394 0.00124 0.00083 0.00156 0.00239 2.26633 A29 2.01850 -0.00089 -0.00043 -0.00175 -0.00218 2.01631 A30 1.99399 -0.00035 -0.00030 0.00008 -0.00022 1.99377 A31 2.11936 0.00069 0.00098 -0.00025 0.00079 2.12015 A32 1.97110 0.00023 -0.00200 0.00263 0.00070 1.97180 A33 2.19270 -0.00092 0.00081 -0.00237 -0.00149 2.19121 A34 1.91810 -0.00008 -0.00033 0.00102 0.00069 1.91878 A35 1.92689 0.00056 0.00051 0.00143 0.00195 1.92883 A36 1.90501 -0.00018 -0.00057 -0.00051 -0.00108 1.90392 A37 1.87977 -0.00006 0.00074 -0.00023 0.00050 1.88028 A38 1.91663 -0.00003 0.00010 -0.00102 -0.00092 1.91571 A39 1.91739 -0.00022 -0.00044 -0.00069 -0.00113 1.91626 D1 -0.16800 0.00005 0.00165 -0.00329 -0.00164 -0.16965 D2 2.97071 0.00021 0.00302 0.00106 0.00409 2.97480 D3 -2.48117 -0.00019 0.00019 -0.00488 -0.00469 -2.48586 D4 0.65755 -0.00003 0.00156 -0.00052 0.00104 0.65858 D5 1.86474 -0.00016 0.00039 -0.00455 -0.00417 1.86057 D6 -1.27973 0.00000 0.00176 -0.00020 0.00156 -1.27817 D7 0.10123 -0.00008 -0.00118 0.00121 0.00003 0.10127 D8 -3.05746 -0.00011 -0.00032 -0.00128 -0.00160 -3.05906 D9 2.40086 0.00003 0.00036 0.00206 0.00242 2.40328 D10 -0.75783 0.00001 0.00121 -0.00042 0.00079 -0.75704 D11 -1.94086 0.00009 0.00060 0.00187 0.00247 -1.93839 D12 1.18363 0.00006 0.00146 -0.00062 0.00085 1.18448 D13 0.12285 0.00005 -0.00065 0.00293 0.00228 0.12514 D14 -3.06398 0.00007 -0.00060 0.00405 0.00345 -3.06054 D15 -3.01590 -0.00012 -0.00199 -0.00136 -0.00335 -3.01926 D16 0.08044 -0.00009 -0.00194 -0.00025 -0.00219 0.07826 D17 -0.20649 -0.00022 0.00049 -0.00625 -0.00576 -0.21225 D18 3.06845 -0.00019 -0.00047 -0.00509 -0.00556 3.06289 D19 2.93225 -0.00005 0.00184 -0.00193 -0.00009 2.93216 D20 -0.07600 -0.00002 0.00089 -0.00078 0.00011 -0.07588 D21 -0.00895 -0.00007 -0.00087 -0.00045 -0.00132 -0.01027 D22 3.11115 -0.00001 -0.00023 0.00047 0.00024 3.11138 D23 -3.10522 -0.00008 -0.00090 -0.00156 -0.00246 -3.10768 D24 0.01489 -0.00002 -0.00026 -0.00064 -0.00091 0.01398 D25 3.13104 -0.00002 -0.00162 0.00006 -0.00156 3.12949 D26 -1.06790 -0.00007 -0.00160 -0.00051 -0.00211 -1.07001 D27 1.04409 0.00003 -0.00109 0.00020 -0.00089 1.04320 D28 -0.05757 0.00002 -0.00156 0.00121 -0.00035 -0.05792 D29 2.02667 -0.00003 -0.00154 0.00064 -0.00090 2.02577 D30 -2.14453 0.00007 -0.00103 0.00135 0.00032 -2.14421 D31 -0.05902 0.00001 0.00133 -0.00168 -0.00035 -0.05937 D32 3.09541 0.00006 0.00076 0.00050 0.00126 3.09667 D33 3.10405 -0.00006 0.00070 -0.00261 -0.00191 3.10214 D34 -0.02471 -0.00001 0.00013 -0.00042 -0.00030 -0.02501 D35 0.00669 0.00008 -0.00020 0.00119 0.00099 0.00768 D36 -3.11680 0.00010 -0.00111 0.00382 0.00270 -3.11409 D37 3.13517 0.00003 0.00039 -0.00106 -0.00066 3.13450 D38 0.01168 0.00005 -0.00052 0.00158 0.00105 0.01274 D39 0.04948 -0.00035 -0.00787 -0.00450 -0.01239 0.03710 D40 -3.09992 0.00028 0.00618 -0.00336 0.00283 -3.09710 D41 3.05925 -0.00042 -0.00694 -0.00576 -0.01271 3.04654 D42 -0.09015 0.00021 0.00711 -0.00462 0.00250 -0.08765 D43 -1.05158 -0.00050 -0.00699 -0.00312 -0.01010 -1.06168 D44 1.01949 -0.00028 -0.00596 -0.00189 -0.00784 1.01165 D45 3.12874 -0.00031 -0.00655 -0.00217 -0.00872 3.12003 D46 2.08181 0.00017 0.00777 -0.00190 0.00586 2.08767 D47 -2.13030 0.00039 0.00880 -0.00068 0.00811 -2.12219 D48 -0.02105 0.00036 0.00820 -0.00096 0.00724 -0.01381 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.027238 0.001800 NO RMS Displacement 0.006136 0.001200 NO Predicted change in Energy=-3.233021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004981 -0.006119 -0.009634 2 6 0 -0.004473 -0.014156 1.485569 3 6 0 1.216052 -0.009120 2.202797 4 6 0 2.376659 0.155700 1.479866 5 6 0 2.434332 0.309262 0.060728 6 6 0 1.305020 0.229065 -0.663645 7 1 0 1.299343 0.313491 -1.741600 8 1 0 3.392550 0.475042 -0.411679 9 1 0 3.311338 0.188988 2.027406 10 6 0 1.237159 -0.121220 3.702727 11 1 0 2.262746 -0.111303 4.065461 12 1 0 0.712163 0.713216 4.176454 13 1 0 0.773797 -1.051556 4.042361 14 7 0 -1.158966 -0.029438 2.165325 15 6 0 -2.497685 0.191152 1.705862 16 8 0 -2.737711 0.397945 0.543826 17 6 0 -3.510112 0.143593 2.809437 18 1 0 -3.497664 -0.840476 3.284404 19 1 0 -3.276114 0.885829 3.575782 20 1 0 -4.495189 0.339505 2.396335 21 1 0 -1.071949 -0.105840 3.172498 22 1 0 -0.797633 0.606202 -0.411831 23 35 0 -0.533432 -1.869969 -0.576938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495255 0.000000 3 C 2.522212 1.415671 0.000000 4 C 2.805290 2.387190 1.377245 0.000000 5 C 2.450747 2.842981 2.484760 1.428586 0.000000 6 C 1.474159 2.528449 2.877697 2.397588 1.344058 7 H 2.185688 3.495986 3.958445 3.400493 2.129930 8 H 3.445110 3.921560 3.436138 2.170704 1.081126 9 H 3.888393 3.365926 2.111926 1.083759 2.156717 10 C 3.913200 2.543403 1.504261 2.513217 3.857810 11 H 4.659932 3.435922 2.139048 2.601840 4.030410 12 H 4.305913 2.878107 2.161249 3.217602 4.479760 13 H 4.254725 2.866895 2.160152 3.254691 4.523561 14 N 2.466934 1.339834 2.375401 3.606214 4.178018 15 C 3.040589 2.511331 3.752185 4.879709 5.200500 16 O 2.827002 2.920153 4.306986 5.204962 5.195312 17 C 4.508376 3.750601 4.767385 6.035063 6.551279 18 H 4.880098 4.015096 4.907153 6.225464 6.848544 19 H 4.941291 3.985297 4.781796 6.072874 6.730321 20 H 5.114653 4.595770 5.725144 6.935128 7.312608 21 H 3.360905 1.998409 2.486890 3.850494 4.706318 22 H 1.086686 2.148040 3.357057 3.722579 3.279799 23 Br 2.021302 2.824496 3.774968 4.099074 3.736748 6 7 8 9 10 6 C 0.000000 7 H 1.081271 0.000000 8 H 2.117019 2.485217 0.000000 9 H 3.356884 4.274229 2.457144 0.000000 10 C 4.380926 5.462009 4.682903 2.684241 0.000000 11 H 4.837100 5.901742 4.654572 2.311577 1.087889 12 H 4.900249 5.960531 5.319039 3.413054 1.093765 13 H 4.905984 5.966051 5.387656 3.469597 1.093426 14 N 3.760468 4.628709 5.254688 4.477762 2.848411 15 C 4.480688 5.130048 6.265736 5.817916 4.246658 16 O 4.222580 4.639840 6.204759 6.231826 5.103702 17 C 5.937601 6.623569 7.624447 6.866281 4.837838 18 H 6.308470 7.042985 7.928850 7.000168 4.807377 19 H 6.276215 7.038248 7.780724 6.802763 4.626002 20 H 6.558819 7.120379 8.373753 7.816689 5.897350 21 H 4.525278 5.472406 5.754607 4.539974 2.369253 22 H 2.150998 2.500255 4.192235 4.796622 4.647484 23 Br 2.791661 3.079449 4.575994 5.079780 4.950621 11 12 13 14 15 11 H 0.000000 12 H 1.759675 0.000000 13 H 1.761130 1.770932 0.000000 14 N 3.914759 2.845576 2.881591 0.000000 15 C 5.321737 4.084054 4.207867 1.432457 0.000000 16 O 6.137248 5.019662 5.164444 2.303117 1.204451 17 C 5.913413 4.474462 4.615231 2.443912 1.498382 18 H 5.858675 4.575189 4.343321 2.716547 2.134481 19 H 5.649162 4.036949 4.513639 2.703593 2.141291 20 H 6.975593 5.515886 5.692685 3.364501 2.118675 21 H 3.452188 2.204958 2.248960 1.013808 2.066869 22 H 5.470546 4.831490 5.005735 2.678868 2.747193 23 Br 5.697665 5.551494 4.869966 3.361377 3.649341 16 17 18 19 20 16 O 0.000000 17 C 2.407133 0.000000 18 H 3.101932 1.092768 0.000000 19 H 3.117798 1.092224 1.764686 0.000000 20 H 2.554199 1.086007 1.782155 1.782051 0.000000 21 H 3.152534 2.477633 2.536988 2.450385 3.538267 22 H 2.172684 4.236522 4.800542 4.703416 4.650683 23 Br 3.355353 4.937874 4.975590 5.688744 5.423804 21 22 23 21 H 0.000000 22 H 3.664651 0.000000 23 Br 4.178567 2.495694 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560975 -0.432953 0.772273 2 6 0 -0.021190 0.815445 0.151048 3 6 0 -0.902512 1.853083 -0.237157 4 6 0 -2.227501 1.726314 0.116595 5 6 0 -2.773699 0.618761 0.834824 6 6 0 -1.985782 -0.423396 1.150398 7 1 0 -2.357115 -1.295507 1.670669 8 1 0 -3.821046 0.630787 1.102692 9 1 0 -2.900711 2.531607 -0.153263 10 6 0 -0.397696 3.073492 -0.957271 11 1 0 -1.223119 3.746336 -1.179669 12 1 0 0.325340 3.627947 -0.352192 13 1 0 0.081407 2.811249 -1.904513 14 7 0 1.294519 0.969665 -0.049656 15 6 0 2.395319 0.199235 0.446942 16 8 0 2.221979 -0.776351 1.131696 17 6 0 3.726864 0.746388 0.031298 18 1 0 3.806716 0.744644 -1.058547 19 1 0 3.839802 1.778127 0.371464 20 1 0 4.512845 0.130334 0.458055 21 1 0 1.565561 1.814555 -0.540068 22 1 0 0.091710 -0.803731 1.558029 23 35 0 -0.407881 -1.867183 -0.643781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7524043 0.6653686 0.4178636 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.6080305162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.47D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000215 -0.000463 0.005389 Ang= 0.62 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10750347. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1288 697. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1389 239. Error on total polarization charges = 0.01353 SCF Done: E(RB3LYP) = -3053.66192169 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000088697 -0.000093975 0.000001998 2 6 0.000747698 0.000062316 -0.000423081 3 6 -0.000390851 -0.000022617 0.000005619 4 6 0.000082234 0.000059035 -0.000345411 5 6 0.000293876 -0.000019906 0.000244352 6 6 -0.000177618 -0.000051802 0.000070430 7 1 0.000022988 -0.000021056 -0.000059605 8 1 0.000031741 0.000009555 0.000013708 9 1 0.000065713 -0.000006456 0.000039365 10 6 -0.000078194 -0.000000868 -0.000115890 11 1 -0.000009437 0.000002306 0.000095394 12 1 0.000073835 0.000054575 0.000076620 13 1 0.000023627 -0.000071059 0.000018015 14 7 -0.000675723 0.000007510 0.000419642 15 6 0.000172986 -0.000079379 -0.000204359 16 8 -0.000052905 -0.000020866 0.000090634 17 6 0.000085294 0.000047458 -0.000057305 18 1 -0.000051361 -0.000074935 -0.000008853 19 1 -0.000076256 0.000055789 0.000097310 20 1 0.000011112 0.000024994 -0.000072893 21 1 0.000069771 -0.000025554 -0.000021868 22 1 -0.000081194 0.000043342 0.000052617 23 35 0.000001361 0.000121594 0.000083561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747698 RMS 0.000174233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585153 RMS 0.000100103 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.28D-05 DEPred=-3.23D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.7882D-01 9.5038D-02 Trust test= 1.32D+00 RLast= 3.17D-02 DXMaxT set to 3.44D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00681 0.00750 0.01043 0.01154 0.01464 Eigenvalues --- 0.01587 0.01764 0.01808 0.01890 0.02075 Eigenvalues --- 0.02150 0.02378 0.02530 0.03995 0.04660 Eigenvalues --- 0.07018 0.07247 0.07323 0.07471 0.07526 Eigenvalues --- 0.11880 0.13182 0.15619 0.15686 0.15964 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16113 0.16450 0.16979 0.20725 0.21931 Eigenvalues --- 0.22711 0.23176 0.24499 0.24975 0.25812 Eigenvalues --- 0.29581 0.31873 0.32083 0.33274 0.34253 Eigenvalues --- 0.34288 0.34347 0.34427 0.34522 0.34995 Eigenvalues --- 0.35178 0.35389 0.35471 0.35704 0.35822 Eigenvalues --- 0.40218 0.42168 0.45422 0.47016 0.48400 Eigenvalues --- 0.53883 0.62046 0.96069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.08980546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09716 -0.21883 -0.02842 0.15008 Iteration 1 RMS(Cart)= 0.00367229 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82562 -0.00019 0.00004 -0.00066 -0.00062 2.82500 R2 2.78576 0.00004 0.00000 0.00015 0.00016 2.78591 R3 2.05354 0.00007 -0.00016 0.00042 0.00026 2.05380 R4 3.81971 -0.00013 0.00001 -0.00137 -0.00136 3.81834 R5 2.67523 -0.00016 -0.00025 -0.00014 -0.00039 2.67484 R6 2.53192 0.00059 0.00070 0.00055 0.00125 2.53317 R7 2.60262 0.00025 0.00029 0.00027 0.00056 2.60317 R8 2.84264 0.00006 -0.00002 0.00033 0.00031 2.84295 R9 2.69964 -0.00019 -0.00042 -0.00007 -0.00049 2.69915 R10 2.04801 0.00007 0.00014 0.00009 0.00023 2.04824 R11 2.53990 0.00024 0.00036 0.00012 0.00048 2.54038 R12 2.04303 0.00002 0.00004 0.00005 0.00010 2.04313 R13 2.04331 0.00006 0.00015 0.00005 0.00020 2.04351 R14 2.05581 0.00003 0.00013 -0.00007 0.00007 2.05588 R15 2.06692 0.00004 0.00013 0.00001 0.00014 2.06706 R16 2.06628 0.00005 0.00011 0.00006 0.00017 2.06644 R17 2.70695 -0.00007 0.00278 -0.00304 -0.00026 2.70669 R18 1.91582 -0.00001 -0.00006 0.00003 -0.00002 1.91580 R19 2.27608 -0.00009 -0.00101 0.00101 -0.00000 2.27608 R20 2.83153 0.00001 -0.00021 0.00036 0.00015 2.83168 R21 2.06503 0.00007 0.00005 0.00021 0.00026 2.06530 R22 2.06400 0.00009 0.00013 0.00019 0.00032 2.06433 R23 2.05226 0.00002 0.00014 -0.00012 0.00002 2.05228 A1 2.03764 -0.00003 0.00007 -0.00019 -0.00012 2.03752 A2 1.94815 -0.00005 0.00036 -0.00078 -0.00042 1.94773 A3 1.84836 -0.00008 -0.00092 0.00026 -0.00066 1.84770 A4 1.97932 0.00010 0.00063 0.00033 0.00097 1.98029 A5 1.83123 0.00007 -0.00043 0.00065 0.00022 1.83145 A6 1.79155 -0.00000 0.00006 -0.00015 -0.00009 1.79147 A7 2.09572 0.00009 -0.00031 0.00059 0.00029 2.09601 A8 2.10928 -0.00024 0.00124 -0.00185 -0.00061 2.10867 A9 2.07818 0.00014 -0.00093 0.00125 0.00032 2.07850 A10 2.04995 -0.00002 0.00033 -0.00036 -0.00003 2.04992 A11 2.11415 0.00006 -0.00044 0.00063 0.00019 2.11434 A12 2.11823 -0.00004 0.00013 -0.00022 -0.00010 2.11813 A13 2.17526 0.00002 0.00008 0.00009 0.00017 2.17543 A14 2.05472 -0.00000 -0.00017 0.00021 0.00003 2.05476 A15 2.05303 -0.00002 0.00011 -0.00029 -0.00018 2.05286 A16 2.08868 -0.00010 -0.00036 -0.00010 -0.00046 2.08823 A17 2.07868 0.00004 0.00034 -0.00026 0.00008 2.07876 A18 2.11573 0.00007 0.00002 0.00036 0.00038 2.11611 A19 2.10761 0.00004 0.00027 0.00008 0.00035 2.10796 A20 2.03769 -0.00001 0.00002 -0.00014 -0.00012 2.03757 A21 2.13773 -0.00003 -0.00028 0.00005 -0.00024 2.13749 A22 1.92305 0.00008 0.00046 -0.00007 0.00040 1.92345 A23 1.94796 0.00008 0.00027 0.00036 0.00063 1.94859 A24 1.94677 -0.00001 0.00007 -0.00004 0.00002 1.94680 A25 1.87668 -0.00011 -0.00047 -0.00051 -0.00099 1.87569 A26 1.87936 -0.00006 -0.00060 0.00002 -0.00059 1.87877 A27 1.88722 0.00002 0.00022 0.00022 0.00044 1.88766 A28 2.26633 -0.00029 0.00110 -0.00199 -0.00089 2.26543 A29 2.01631 0.00007 -0.00072 0.00071 -0.00002 2.01630 A30 1.99377 0.00022 -0.00027 0.00139 0.00112 1.99489 A31 2.12015 -0.00001 0.00080 -0.00068 0.00010 2.12025 A32 1.97180 0.00018 -0.00089 0.00184 0.00094 1.97273 A33 2.19121 -0.00017 0.00012 -0.00115 -0.00104 2.19017 A34 1.91878 0.00001 0.00020 0.00001 0.00021 1.91899 A35 1.92883 0.00018 0.00044 0.00098 0.00141 1.93025 A36 1.90392 -0.00014 -0.00051 -0.00063 -0.00114 1.90278 A37 1.88028 -0.00002 0.00048 -0.00024 0.00024 1.88052 A38 1.91571 0.00001 -0.00016 -0.00021 -0.00037 1.91534 A39 1.91626 -0.00003 -0.00044 0.00011 -0.00033 1.91593 D1 -0.16965 0.00003 0.00058 0.00097 0.00155 -0.16809 D2 2.97480 0.00006 0.00270 0.00178 0.00448 2.97928 D3 -2.48586 -0.00003 -0.00082 0.00148 0.00066 -2.48520 D4 0.65858 0.00000 0.00130 0.00228 0.00358 0.66217 D5 1.86057 0.00004 -0.00057 0.00187 0.00130 1.86188 D6 -1.27817 0.00008 0.00155 0.00268 0.00423 -1.27394 D7 0.10127 -0.00003 -0.00066 -0.00083 -0.00149 0.09978 D8 -3.05906 -0.00003 -0.00052 -0.00105 -0.00157 -3.06063 D9 2.40328 -0.00004 0.00064 -0.00185 -0.00122 2.40207 D10 -0.75704 -0.00004 0.00077 -0.00207 -0.00130 -0.75834 D11 -1.93839 0.00004 0.00076 -0.00151 -0.00075 -1.93914 D12 1.18448 0.00004 0.00089 -0.00173 -0.00084 1.18364 D13 0.12514 -0.00000 0.00010 -0.00063 -0.00053 0.12460 D14 -3.06054 0.00002 0.00053 0.00056 0.00109 -3.05944 D15 -3.01926 -0.00004 -0.00198 -0.00143 -0.00341 -3.02267 D16 0.07826 -0.00002 -0.00155 -0.00023 -0.00178 0.07647 D17 -0.21225 0.00002 -0.00067 0.00058 -0.00009 -0.21234 D18 3.06289 -0.00002 -0.00166 -0.00056 -0.00222 3.06067 D19 2.93216 0.00006 0.00143 0.00138 0.00280 2.93497 D20 -0.07588 0.00001 0.00044 0.00024 0.00067 -0.07521 D21 -0.01027 -0.00001 -0.00073 0.00013 -0.00060 -0.01087 D22 3.11138 0.00001 0.00001 0.00070 0.00071 3.11209 D23 -3.10768 -0.00003 -0.00114 -0.00109 -0.00223 -3.10991 D24 0.01398 -0.00001 -0.00040 -0.00053 -0.00093 0.01305 D25 3.12949 -0.00002 -0.00142 -0.00056 -0.00197 3.12751 D26 -1.07001 -0.00005 -0.00153 -0.00101 -0.00254 -1.07255 D27 1.04320 0.00001 -0.00101 -0.00051 -0.00152 1.04168 D28 -0.05792 0.00000 -0.00097 0.00069 -0.00028 -0.05820 D29 2.02577 -0.00003 -0.00108 0.00023 -0.00085 2.02492 D30 -2.14421 0.00004 -0.00056 0.00073 0.00017 -2.14403 D31 -0.05937 0.00002 0.00063 0.00009 0.00072 -0.05865 D32 3.09667 0.00001 0.00069 0.00006 0.00075 3.09742 D33 3.10214 -0.00000 -0.00011 -0.00048 -0.00059 3.10155 D34 -0.02501 -0.00001 -0.00005 -0.00051 -0.00056 -0.02556 D35 0.00768 0.00001 0.00012 0.00029 0.00041 0.00808 D36 -3.11409 0.00001 -0.00003 0.00053 0.00050 -3.11360 D37 3.13450 0.00001 0.00006 0.00032 0.00037 3.13488 D38 0.01274 0.00001 -0.00009 0.00055 0.00046 0.01320 D39 0.03710 -0.00003 -0.00190 -0.00071 -0.00261 0.03448 D40 -3.09710 -0.00003 -0.00133 -0.00097 -0.00230 -3.09940 D41 3.04654 0.00001 -0.00096 0.00038 -0.00057 3.04597 D42 -0.08765 0.00000 -0.00038 0.00012 -0.00026 -0.08791 D43 -1.06168 -0.00006 -0.00011 -0.00285 -0.00296 -1.06464 D44 1.01165 0.00002 0.00088 -0.00255 -0.00166 1.00999 D45 3.12003 0.00001 0.00028 -0.00220 -0.00192 3.11811 D46 2.08767 -0.00007 0.00049 -0.00313 -0.00264 2.08503 D47 -2.12219 0.00002 0.00148 -0.00282 -0.00134 -2.12353 D48 -0.01381 0.00000 0.00089 -0.00248 -0.00160 -0.01540 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.011034 0.001800 NO RMS Displacement 0.003673 0.001200 NO Predicted change in Energy=-3.024472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004515 -0.003214 -0.008465 2 6 0 -0.003782 -0.010405 1.486422 3 6 0 1.216924 -0.006667 2.202942 4 6 0 2.377676 0.155531 1.479089 5 6 0 2.435145 0.306848 0.059963 6 6 0 1.304874 0.227814 -0.663508 7 1 0 1.298798 0.310182 -1.741726 8 1 0 3.393546 0.469922 -0.413131 9 1 0 3.312873 0.187159 2.026088 10 6 0 1.238967 -0.119365 3.702978 11 1 0 2.264769 -0.112471 4.065278 12 1 0 0.717294 0.716456 4.178103 13 1 0 0.773673 -1.048805 4.042704 14 7 0 -1.158720 -0.027083 2.166697 15 6 0 -2.497267 0.191452 1.706184 16 8 0 -2.736555 0.399909 0.544294 17 6 0 -3.511852 0.140318 2.807721 18 1 0 -3.500716 -0.845460 3.279488 19 1 0 -3.281067 0.880391 3.577367 20 1 0 -4.495739 0.336996 2.392129 21 1 0 -1.071478 -0.104807 3.173737 22 1 0 -0.797396 0.610703 -0.409998 23 35 0 -0.539271 -1.865609 -0.572844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494928 0.000000 3 C 2.521957 1.415464 0.000000 4 C 2.805337 2.387244 1.377540 0.000000 5 C 2.451282 2.843203 2.484897 1.428328 0.000000 6 C 1.474241 2.528147 2.877368 2.397259 1.344310 7 H 2.185768 3.495774 3.958219 3.400227 2.130112 8 H 3.445743 3.921844 3.436373 2.170560 1.081176 9 H 3.888558 3.366077 2.112309 1.083882 2.156474 10 C 3.913077 2.543505 1.504426 2.513545 3.857987 11 H 4.660050 3.436166 2.139502 2.602488 4.030807 12 H 4.307357 2.879830 2.161897 3.218102 4.480834 13 H 4.254037 2.866581 2.160381 3.255053 4.523329 14 N 2.466782 1.340497 2.376009 3.607250 4.179200 15 C 3.039216 2.511276 3.752497 4.880363 5.201159 16 O 2.825158 2.919591 4.306555 5.204702 5.195164 17 C 4.507365 3.751679 4.769558 6.037552 6.553219 18 H 4.879206 4.017579 4.911074 6.228877 6.850373 19 H 4.943075 3.988253 4.786213 6.078615 6.736183 20 H 5.111837 4.595505 5.726117 6.936167 7.312802 21 H 3.360728 1.998979 2.487742 3.851789 4.707596 22 H 1.086822 2.147559 3.356498 3.722488 3.280627 23 Br 2.020580 2.822961 3.774238 4.099271 3.737267 6 7 8 9 10 6 C 0.000000 7 H 1.081377 0.000000 8 H 2.117512 2.485689 0.000000 9 H 3.356730 4.274114 2.456878 0.000000 10 C 4.380762 5.461950 4.683143 2.684587 0.000000 11 H 4.837210 5.901951 4.655047 2.312271 1.087924 12 H 4.901552 5.962179 5.320013 3.412969 1.093838 13 H 4.905135 5.965084 5.387460 3.470142 1.093513 14 N 3.760894 4.629137 5.256011 4.478931 2.849137 15 C 4.480294 5.129551 6.266636 5.818942 4.247734 16 O 4.221558 4.638751 6.204813 6.231898 5.104087 17 C 5.937838 6.623343 7.626732 6.869499 4.841405 18 H 6.308155 7.041550 7.930732 7.004449 4.813643 19 H 6.280264 7.042233 7.787362 6.809338 4.630982 20 H 6.557129 7.118015 8.374245 7.818623 5.900292 21 H 4.525719 5.472861 5.756073 4.541463 2.370331 22 H 2.151838 2.501568 4.193307 4.796688 4.647187 23 Br 2.791328 3.078774 4.576818 5.080090 4.949157 11 12 13 14 15 11 H 0.000000 12 H 1.759128 0.000000 13 H 1.760852 1.771344 0.000000 14 N 3.915633 2.849216 2.880532 0.000000 15 C 5.323033 4.088938 4.206734 1.432319 0.000000 16 O 6.137842 5.023330 5.163269 2.303058 1.204451 17 C 5.917322 4.482806 4.615725 2.444619 1.498459 18 H 5.864773 4.586796 4.346752 2.719005 2.134802 19 H 5.655098 4.046560 4.514339 2.705153 2.142499 20 H 6.978963 5.523532 5.693114 3.364382 2.117922 21 H 3.453325 2.209735 2.247403 1.013796 2.067451 22 H 5.470642 4.832819 5.004875 2.678933 2.746555 23 Br 5.696342 5.551352 4.867676 3.356930 3.641322 16 17 18 19 20 16 O 0.000000 17 C 2.406569 0.000000 18 H 3.100995 1.092907 0.000000 19 H 3.118795 1.092394 1.765090 0.000000 20 H 2.552093 1.086018 1.782044 1.781993 0.000000 21 H 3.152965 2.479813 2.541839 2.452715 3.540009 22 H 2.171508 4.235947 4.800068 4.705362 4.648072 23 Br 3.347929 4.928306 4.965009 5.681744 5.412594 21 22 23 21 H 0.000000 22 H 3.664728 0.000000 23 Br 4.173792 2.495049 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558640 -0.437673 0.772600 2 6 0 -0.030291 0.816327 0.153617 3 6 0 -0.920721 1.845682 -0.235098 4 6 0 -2.245442 1.705486 0.115725 5 6 0 -2.782566 0.591683 0.830610 6 6 0 -1.984670 -0.443086 1.146495 7 1 0 -2.348726 -1.320008 1.664036 8 1 0 -3.830749 0.592899 1.095666 9 1 0 -2.926139 2.504284 -0.155150 10 6 0 -0.426796 3.071170 -0.954482 11 1 0 -1.258379 3.735607 -1.179365 12 1 0 0.288605 3.634137 -0.348057 13 1 0 0.056997 2.813649 -1.900737 14 7 0 1.284666 0.981662 -0.047600 15 6 0 2.391027 0.218543 0.447526 16 8 0 2.225100 -0.758037 1.132700 17 6 0 3.719137 0.773479 0.030934 18 1 0 3.799634 0.769536 -1.058998 19 1 0 3.827051 1.806616 0.369027 20 1 0 4.508173 0.162404 0.459239 21 1 0 1.548421 1.828697 -0.538260 22 1 0 0.096413 -0.802109 1.559540 23 35 0 -0.386314 -1.868078 -0.644083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7533999 0.6658234 0.4181868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.9132499233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.41D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.000347 0.000461 -0.004610 Ang= -0.53 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. Inv3: Mode=1 IEnd= 10670988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1489 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1376 143. Error on total polarization charges = 0.01351 SCF Done: E(RB3LYP) = -3053.66191655 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000015879 -0.000012314 0.000002799 2 6 0.000332645 -0.000174306 -0.000034645 3 6 -0.000284192 0.000041676 0.000053205 4 6 0.000074838 0.000009049 -0.000114540 5 6 0.000066338 0.000009150 0.000107208 6 6 -0.000082448 0.000029738 -0.000028825 7 1 0.000012762 0.000004036 -0.000000169 8 1 -0.000023962 -0.000010991 0.000000326 9 1 -0.000026196 -0.000009684 0.000021464 10 6 -0.000036257 0.000039741 -0.000039153 11 1 0.000022241 -0.000015866 0.000017901 12 1 -0.000039612 0.000001142 -0.000019131 13 1 0.000009406 -0.000001545 -0.000014199 14 7 -0.000308686 0.000054691 0.000155715 15 6 0.000173261 0.000065282 0.000050237 16 8 -0.000039543 -0.000006399 -0.000003849 17 6 0.000051231 0.000013802 0.000027772 18 1 -0.000009573 0.000017161 -0.000036259 19 1 -0.000001948 -0.000050945 -0.000042316 20 1 -0.000018854 0.000016258 -0.000037448 21 1 0.000031188 0.000000971 -0.000007462 22 1 0.000048102 0.000051456 -0.000000218 23 35 0.000033380 -0.000072104 -0.000058412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332645 RMS 0.000082486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249325 RMS 0.000049917 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 5.15D-06 DEPred=-3.02D-06 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.32D-02 DXMaxT set to 1.72D-01 ITU= -1 1 0 0 1 0 Eigenvalues --- 0.00672 0.00698 0.01009 0.01180 0.01499 Eigenvalues --- 0.01692 0.01811 0.01865 0.02032 0.02132 Eigenvalues --- 0.02165 0.02375 0.02716 0.03959 0.04807 Eigenvalues --- 0.06972 0.07214 0.07296 0.07453 0.07536 Eigenvalues --- 0.12036 0.13067 0.14795 0.15629 0.15980 Eigenvalues --- 0.15996 0.15999 0.16000 0.16001 0.16037 Eigenvalues --- 0.16239 0.16486 0.17538 0.19683 0.21827 Eigenvalues --- 0.22709 0.23143 0.24659 0.24974 0.26055 Eigenvalues --- 0.29848 0.31947 0.32234 0.33434 0.34187 Eigenvalues --- 0.34294 0.34420 0.34487 0.34693 0.35006 Eigenvalues --- 0.35125 0.35396 0.35521 0.35679 0.35913 Eigenvalues --- 0.40033 0.42078 0.45436 0.46485 0.49442 Eigenvalues --- 0.53312 0.59962 0.95945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.15971968D-06. EnCoef did 100 forward-backward iterations EnCoef did 14 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41204 0.00884 0.28985 0.28927 0.00000 Iteration 1 RMS(Cart)= 0.00354300 RMS(Int)= 0.00001457 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82500 0.00006 0.00058 -0.00073 -0.00015 2.82486 R2 2.78591 -0.00005 -0.00017 0.00010 -0.00007 2.78584 R3 2.05380 -0.00000 -0.00059 0.00080 0.00021 2.05401 R4 3.81834 0.00008 0.00299 -0.00331 -0.00032 3.81802 R5 2.67484 -0.00025 0.00018 -0.00123 -0.00106 2.67378 R6 2.53317 0.00018 -0.00200 0.00332 0.00132 2.53450 R7 2.60317 0.00008 -0.00077 0.00135 0.00058 2.60375 R8 2.84295 -0.00007 -0.00095 0.00091 -0.00005 2.84291 R9 2.69915 -0.00005 0.00060 -0.00108 -0.00048 2.69867 R10 2.04824 -0.00002 -0.00036 0.00045 0.00009 2.04833 R11 2.54038 0.00004 -0.00057 0.00097 0.00039 2.54077 R12 2.04313 -0.00002 -0.00026 0.00024 -0.00002 2.04311 R13 2.04351 0.00001 -0.00031 0.00046 0.00015 2.04366 R14 2.05588 0.00003 0.00000 0.00015 0.00015 2.05603 R15 2.06706 0.00001 -0.00028 0.00041 0.00013 2.06719 R16 2.06644 -0.00001 -0.00027 0.00033 0.00005 2.06650 R17 2.70669 -0.00016 -0.00015 -0.00087 -0.00102 2.70567 R18 1.91580 -0.00000 0.00006 -0.00007 -0.00001 1.91578 R19 2.27608 0.00000 -0.00006 0.00021 0.00015 2.27623 R20 2.83168 -0.00006 -0.00088 0.00083 -0.00005 2.83163 R21 2.06530 -0.00002 -0.00055 0.00065 0.00010 2.06540 R22 2.06433 -0.00006 -0.00050 0.00048 -0.00002 2.06431 R23 2.05228 0.00003 0.00009 0.00000 0.00009 2.05237 A1 2.03752 -0.00000 0.00013 -0.00030 -0.00017 2.03735 A2 1.94773 0.00001 0.00032 -0.00077 -0.00045 1.94728 A3 1.84770 0.00007 0.00061 -0.00013 0.00048 1.84818 A4 1.98029 -0.00004 -0.00159 0.00151 -0.00009 1.98020 A5 1.83145 -0.00006 0.00059 -0.00091 -0.00032 1.83113 A6 1.79147 0.00004 0.00018 0.00058 0.00076 1.79223 A7 2.09601 0.00003 0.00015 0.00019 0.00034 2.09634 A8 2.10867 0.00013 -0.00092 0.00143 0.00052 2.10918 A9 2.07850 -0.00016 0.00078 -0.00162 -0.00084 2.07766 A10 2.04992 0.00001 -0.00011 0.00008 -0.00002 2.04990 A11 2.11434 -0.00004 0.00010 -0.00024 -0.00014 2.11420 A12 2.11813 0.00004 -0.00006 0.00021 0.00014 2.11827 A13 2.17543 -0.00000 -0.00023 0.00034 0.00012 2.17554 A14 2.05476 -0.00002 -0.00025 0.00010 -0.00014 2.05461 A15 2.05286 0.00002 0.00045 -0.00042 0.00002 2.05288 A16 2.08823 -0.00001 0.00079 -0.00112 -0.00033 2.08789 A17 2.07876 0.00003 -0.00002 0.00025 0.00023 2.07899 A18 2.11611 -0.00002 -0.00075 0.00085 0.00010 2.11621 A19 2.10796 -0.00002 -0.00060 0.00077 0.00017 2.10813 A20 2.03757 0.00001 0.00026 -0.00032 -0.00006 2.03752 A21 2.13749 0.00001 0.00036 -0.00048 -0.00013 2.13736 A22 1.92345 0.00001 -0.00078 0.00121 0.00043 1.92388 A23 1.94859 -0.00003 -0.00086 0.00099 0.00013 1.94872 A24 1.94680 -0.00002 -0.00020 -0.00001 -0.00021 1.94659 A25 1.87569 0.00003 0.00143 -0.00169 -0.00026 1.87543 A26 1.87877 -0.00000 0.00090 -0.00132 -0.00043 1.87835 A27 1.88766 0.00002 -0.00035 0.00066 0.00031 1.88798 A28 2.26543 -0.00000 -0.00086 0.00042 -0.00044 2.26500 A29 2.01630 -0.00003 0.00133 -0.00189 -0.00056 2.01573 A30 1.99489 0.00003 -0.00058 0.00141 0.00082 1.99571 A31 2.12025 0.00006 -0.00026 0.00064 0.00044 2.12069 A32 1.97273 -0.00003 -0.00193 0.00254 0.00067 1.97340 A33 2.19017 -0.00004 0.00198 -0.00314 -0.00110 2.18907 A34 1.91899 -0.00001 -0.00094 0.00099 0.00006 1.91905 A35 1.93025 0.00000 -0.00171 0.00268 0.00097 1.93122 A36 1.90278 -0.00002 0.00113 -0.00201 -0.00087 1.90191 A37 1.88052 0.00000 -0.00014 0.00026 0.00013 1.88064 A38 1.91534 0.00001 0.00091 -0.00116 -0.00025 1.91509 A39 1.91593 0.00002 0.00073 -0.00076 -0.00003 1.91590 D1 -0.16809 -0.00000 0.00089 -0.00024 0.00065 -0.16744 D2 2.97928 -0.00006 -0.00427 0.00140 -0.00287 2.97641 D3 -2.48520 0.00005 0.00282 -0.00139 0.00143 -2.48378 D4 0.66217 -0.00001 -0.00234 0.00025 -0.00209 0.66008 D5 1.86188 -0.00003 0.00214 -0.00165 0.00049 1.86237 D6 -1.27394 -0.00009 -0.00302 -0.00001 -0.00303 -1.27697 D7 0.09978 0.00002 0.00036 -0.00028 0.00008 0.09986 D8 -3.06063 0.00002 0.00188 -0.00247 -0.00059 -3.06121 D9 2.40207 -0.00001 -0.00071 -0.00016 -0.00087 2.40119 D10 -0.75834 -0.00002 0.00080 -0.00235 -0.00155 -0.75989 D11 -1.93914 -0.00003 -0.00089 0.00069 -0.00020 -1.93934 D12 1.18364 -0.00003 0.00063 -0.00150 -0.00087 1.18277 D13 0.12460 -0.00002 -0.00149 0.00051 -0.00098 0.12362 D14 -3.05944 -0.00003 -0.00335 0.00184 -0.00151 -3.06095 D15 -3.02267 0.00004 0.00358 -0.00110 0.00248 -3.02019 D16 0.07647 0.00003 0.00172 0.00024 0.00195 0.07842 D17 -0.21234 -0.00003 0.00393 -0.00588 -0.00195 -0.21430 D18 3.06067 -0.00000 0.00508 -0.00532 -0.00024 3.06043 D19 2.93497 -0.00009 -0.00118 -0.00426 -0.00544 2.92953 D20 -0.07521 -0.00006 -0.00003 -0.00370 -0.00372 -0.07893 D21 -0.01087 0.00002 0.00085 -0.00019 0.00066 -0.01021 D22 3.11209 0.00001 -0.00075 0.00116 0.00041 3.11250 D23 -3.10991 0.00003 0.00271 -0.00152 0.00119 -3.10872 D24 0.01305 0.00002 0.00110 -0.00016 0.00094 0.01399 D25 3.12751 0.00001 0.00170 -0.00013 0.00157 3.12908 D26 -1.07255 0.00003 0.00242 -0.00081 0.00161 -1.07094 D27 1.04168 0.00001 0.00123 0.00073 0.00196 1.04364 D28 -0.05820 -0.00001 -0.00023 0.00125 0.00102 -0.05718 D29 2.02492 0.00001 0.00049 0.00058 0.00106 2.02598 D30 -2.14403 0.00000 -0.00071 0.00212 0.00141 -2.14262 D31 -0.05865 0.00000 0.00040 -0.00030 0.00011 -0.05855 D32 3.09742 -0.00001 -0.00098 0.00092 -0.00006 3.09736 D33 3.10155 0.00002 0.00202 -0.00165 0.00036 3.10191 D34 -0.02556 0.00000 0.00063 -0.00043 0.00020 -0.02537 D35 0.00808 -0.00002 -0.00101 0.00053 -0.00048 0.00760 D36 -3.11360 -0.00002 -0.00261 0.00284 0.00023 -3.11337 D37 3.13488 -0.00001 0.00041 -0.00073 -0.00031 3.13457 D38 0.01320 -0.00001 -0.00119 0.00159 0.00040 0.01360 D39 0.03448 0.00001 0.00218 -0.00415 -0.00197 0.03251 D40 -3.09940 0.00000 0.00672 -0.00918 -0.00245 -3.10185 D41 3.04597 -0.00003 0.00116 -0.00490 -0.00375 3.04222 D42 -0.08791 -0.00004 0.00570 -0.00993 -0.00423 -0.09214 D43 -1.06464 -0.00001 0.00049 -0.00475 -0.00425 -1.06889 D44 1.00999 -0.00001 -0.00132 -0.00213 -0.00345 1.00654 D45 3.11811 -0.00001 -0.00076 -0.00268 -0.00344 3.11467 D46 2.08503 -0.00002 0.00528 -0.01004 -0.00476 2.08027 D47 -2.12353 -0.00002 0.00346 -0.00742 -0.00396 -2.12749 D48 -0.01540 -0.00001 0.00403 -0.00797 -0.00395 -0.01935 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.014171 0.001800 NO RMS Displacement 0.003544 0.001200 NO Predicted change in Energy=-5.989245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004638 -0.006074 -0.008844 2 6 0 -0.003484 -0.013471 1.485966 3 6 0 1.216566 -0.007385 2.202481 4 6 0 2.377482 0.156074 1.478593 5 6 0 2.435116 0.307210 0.059708 6 6 0 1.304688 0.226811 -0.663754 7 1 0 1.298584 0.308782 -1.742083 8 1 0 3.393319 0.471371 -0.413389 9 1 0 3.312512 0.189100 2.025884 10 6 0 1.238185 -0.118307 3.702632 11 1 0 2.263703 -0.108171 4.065893 12 1 0 0.713905 0.716572 4.176703 13 1 0 0.775616 -1.048919 4.042963 14 7 0 -1.158614 -0.028504 2.167331 15 6 0 -2.496194 0.194226 1.707701 16 8 0 -2.735517 0.407408 0.546595 17 6 0 -3.511742 0.140619 2.808198 18 1 0 -3.505915 -0.848453 3.273245 19 1 0 -3.279072 0.874457 3.583215 20 1 0 -4.494120 0.344378 2.392321 21 1 0 -1.070284 -0.106734 3.174230 22 1 0 -0.797900 0.607603 -0.409789 23 35 0 -0.536263 -1.868800 -0.574289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494850 0.000000 3 C 2.521652 1.414904 0.000000 4 C 2.805200 2.387006 1.377845 0.000000 5 C 2.451544 2.843206 2.485017 1.428075 0.000000 6 C 1.474202 2.527913 2.877137 2.396986 1.344518 7 H 2.185760 3.495644 3.958065 3.400014 2.130295 8 H 3.445979 3.921848 3.436603 2.170469 1.081168 9 H 3.888476 3.365766 2.112530 1.083928 2.156298 10 C 3.912708 2.542900 1.504401 2.513888 3.858057 11 H 4.660180 3.435860 2.139850 2.603247 4.031308 12 H 4.306284 2.878833 2.162021 3.218920 4.481048 13 H 4.254301 2.866598 2.160232 3.254839 4.523201 14 N 2.467671 1.341197 2.375534 3.607271 4.179674 15 C 3.039870 2.511156 3.751005 4.879207 5.200621 16 O 2.826293 2.919514 4.304994 5.203321 5.194473 17 C 4.508012 3.752321 4.769245 6.037470 6.553401 18 H 4.879108 4.019774 4.914851 6.232512 6.852607 19 H 4.945804 3.989530 4.784855 6.078002 6.737122 20 H 5.111482 4.595144 5.724659 6.934643 7.311415 21 H 3.361184 1.999249 2.486735 3.851149 4.707380 22 H 1.086934 2.147258 3.355628 3.721951 3.280710 23 Br 2.020409 2.823252 3.774617 4.099311 3.737120 6 7 8 9 10 6 C 0.000000 7 H 1.081457 0.000000 8 H 2.117752 2.485916 0.000000 9 H 3.356626 4.274085 2.456881 0.000000 10 C 4.380508 5.461774 4.683370 2.684924 0.000000 11 H 4.837508 5.902363 4.655735 2.313008 1.088003 12 H 4.900910 5.961558 5.320558 3.414236 1.093908 13 H 4.905160 5.965199 5.387275 3.469458 1.093542 14 N 3.761394 4.629806 5.256433 4.478652 2.847781 15 C 4.480130 5.129763 6.265955 5.817416 4.245351 16 O 4.221471 4.639154 6.203894 6.230138 5.101691 17 C 5.938003 6.623637 7.626788 6.869120 4.840337 18 H 6.308570 7.041017 7.933009 7.008807 4.819125 19 H 6.282281 7.045121 7.788205 6.807641 4.626602 20 H 6.555883 7.116881 8.372565 7.816771 5.898331 21 H 4.525690 5.473055 5.755778 4.540388 2.368200 22 H 2.151831 2.501909 4.193434 4.796159 4.645922 23 Br 2.790823 3.077706 4.576452 5.080249 4.950247 11 12 13 14 15 11 H 0.000000 12 H 1.759078 0.000000 13 H 1.760663 1.771625 0.000000 14 N 3.914478 2.845882 2.881056 0.000000 15 C 5.320633 4.083327 4.207564 1.431778 0.000000 16 O 6.135429 5.017149 5.164643 2.302918 1.204528 17 C 5.916034 4.478909 4.617476 2.444693 1.498434 18 H 5.870673 4.590471 4.354786 2.721246 2.134863 19 H 5.649858 4.039929 4.511235 2.704886 2.143168 20 H 6.976663 5.517797 5.695263 3.363817 2.117301 21 H 3.451165 2.205928 2.247167 1.013789 2.067487 22 H 5.469688 4.830460 5.004700 2.678862 2.745696 23 Br 5.698326 5.551486 4.869522 3.360133 3.647585 16 17 18 19 20 16 O 0.000000 17 C 2.405940 0.000000 18 H 3.099244 1.092962 0.000000 19 H 3.120040 1.092385 1.765207 0.000000 20 H 2.550169 1.086066 1.781971 1.782008 0.000000 21 H 3.153064 2.481104 2.547989 2.451275 3.540839 22 H 2.170049 4.235381 4.797727 4.708664 4.645768 23 Br 3.357711 4.932794 4.966231 5.686238 5.418816 21 22 23 21 H 0.000000 22 H 3.664651 0.000000 23 Br 4.176297 2.495614 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560157 -0.434777 0.771558 2 6 0 -0.024886 0.815288 0.150751 3 6 0 -0.908565 1.850332 -0.236221 4 6 0 -2.233930 1.719041 0.116808 5 6 0 -2.777351 0.609421 0.832933 6 6 0 -1.985453 -0.430432 1.148101 7 1 0 -2.354478 -1.304875 1.666483 8 1 0 -3.825055 0.617612 1.099717 9 1 0 -2.909615 2.522419 -0.153256 10 6 0 -0.407181 3.072755 -0.955608 11 1 0 -1.234038 3.744011 -1.178030 12 1 0 0.314013 3.629822 -0.350471 13 1 0 0.071972 2.812336 -1.903464 14 7 0 1.291596 0.974001 -0.050485 15 6 0 2.393413 0.207535 0.448030 16 8 0 2.222750 -0.764730 1.138293 17 6 0 3.724896 0.751784 0.028209 18 1 0 3.806925 0.737363 -1.061575 19 1 0 3.838936 1.787209 0.357142 20 1 0 4.509570 0.139606 0.463023 21 1 0 1.559014 1.818982 -0.542687 22 1 0 0.094007 -0.802180 1.558012 23 35 0 -0.400547 -1.867662 -0.643863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7527719 0.6652953 0.4179971 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.6846085926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.21D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.42D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.000415 -0.000276 0.003070 Ang= 0.36 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. Inv3: Mode=1 IEnd= 10637067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1304. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1337 943. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1492 1147. Error on total polarization charges = 0.01353 SCF Done: E(RB3LYP) = -3053.66192185 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000028155 0.000067918 0.000048308 2 6 -0.000175491 0.000217571 0.000199297 3 6 0.000061387 -0.000044152 0.000037050 4 6 0.000060965 -0.000052975 0.000085355 5 6 -0.000121153 -0.000009739 -0.000002726 6 6 0.000084663 -0.000018785 -0.000076571 7 1 0.000014699 0.000011689 0.000058400 8 1 -0.000024927 -0.000010420 -0.000001356 9 1 -0.000048547 0.000025685 0.000016322 10 6 0.000068413 0.000004576 0.000033615 11 1 -0.000009146 -0.000003895 -0.000041748 12 1 0.000005698 -0.000053140 -0.000043840 13 1 -0.000023131 0.000031747 -0.000002991 14 7 0.000150820 -0.000063797 -0.000215073 15 6 -0.000004623 -0.000020618 0.000092502 16 8 0.000063310 -0.000059334 -0.000130152 17 6 -0.000039065 0.000034654 0.000066754 18 1 0.000044350 0.000032416 -0.000052176 19 1 0.000025990 -0.000044980 -0.000045639 20 1 -0.000021207 0.000008539 0.000014843 21 1 -0.000092101 -0.000002418 -0.000029876 22 1 0.000073596 -0.000018887 0.000001434 23 35 -0.000066345 -0.000031655 -0.000011732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217571 RMS 0.000070416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243911 RMS 0.000061492 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.30D-06 DEPred=-5.99D-07 R= 8.85D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 2.8941D-01 4.8043D-02 Trust test= 8.85D+00 RLast= 1.60D-02 DXMaxT set to 1.72D-01 ITU= 1 -1 1 0 0 1 0 Eigenvalues --- 0.00563 0.00693 0.01033 0.01191 0.01498 Eigenvalues --- 0.01725 0.01808 0.01882 0.02027 0.02117 Eigenvalues --- 0.02159 0.02377 0.03114 0.04036 0.04712 Eigenvalues --- 0.07038 0.07267 0.07381 0.07433 0.07540 Eigenvalues --- 0.12146 0.13560 0.15256 0.15729 0.15983 Eigenvalues --- 0.15995 0.15999 0.16001 0.16013 0.16062 Eigenvalues --- 0.16179 0.16734 0.17433 0.20532 0.22102 Eigenvalues --- 0.22708 0.23488 0.24655 0.25241 0.26651 Eigenvalues --- 0.29614 0.31941 0.32278 0.33000 0.34286 Eigenvalues --- 0.34302 0.34396 0.34487 0.34900 0.34956 Eigenvalues --- 0.35120 0.35388 0.35570 0.35721 0.35969 Eigenvalues --- 0.39165 0.40747 0.45423 0.46030 0.49187 Eigenvalues --- 0.53784 0.61898 0.96596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.26587248D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65037 0.61561 -0.34249 0.09498 0.02330 RFO-DIIS coefs: -0.04178 Iteration 1 RMS(Cart)= 0.00155164 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82486 -0.00002 -0.00011 0.00021 0.00010 2.82496 R2 2.78584 -0.00002 0.00006 -0.00011 -0.00005 2.78579 R3 2.05401 -0.00006 0.00001 -0.00015 -0.00014 2.05387 R4 3.81802 0.00005 -0.00009 0.00050 0.00042 3.81844 R5 2.67378 0.00009 0.00034 -0.00007 0.00026 2.67404 R6 2.53450 -0.00024 -0.00043 -0.00009 -0.00053 2.53397 R7 2.60375 -0.00006 -0.00017 -0.00003 -0.00021 2.60354 R8 2.84291 -0.00007 0.00005 -0.00019 -0.00015 2.84276 R9 2.69867 0.00003 0.00019 -0.00002 0.00016 2.69883 R10 2.04833 -0.00004 -0.00003 -0.00008 -0.00010 2.04822 R11 2.54077 -0.00009 -0.00014 -0.00008 -0.00022 2.54056 R12 2.04311 -0.00002 0.00000 -0.00005 -0.00005 2.04306 R13 2.04366 -0.00005 -0.00006 -0.00006 -0.00012 2.04354 R14 2.05603 -0.00002 -0.00007 0.00002 -0.00005 2.05597 R15 2.06719 -0.00006 -0.00006 -0.00007 -0.00013 2.06706 R16 2.06650 -0.00002 -0.00002 -0.00005 -0.00007 2.06642 R17 2.70567 -0.00009 -0.00056 0.00042 -0.00014 2.70553 R18 1.91578 -0.00003 0.00002 -0.00004 -0.00003 1.91576 R19 2.27623 0.00010 0.00025 -0.00014 0.00010 2.27633 R20 2.83163 0.00000 0.00006 -0.00007 -0.00001 2.83162 R21 2.06540 -0.00004 -0.00001 -0.00011 -0.00012 2.06528 R22 2.06431 -0.00005 0.00003 -0.00016 -0.00013 2.06418 R23 2.05237 0.00001 -0.00006 0.00005 -0.00001 2.05236 A1 2.03735 0.00002 0.00001 0.00011 0.00012 2.03747 A2 1.94728 0.00001 -0.00006 0.00016 0.00010 1.94738 A3 1.84818 -0.00003 -0.00005 0.00017 0.00011 1.84830 A4 1.98020 -0.00002 0.00002 -0.00034 -0.00032 1.97988 A5 1.83113 0.00004 0.00035 -0.00015 0.00021 1.83134 A6 1.79223 -0.00003 -0.00030 0.00007 -0.00023 1.79200 A7 2.09634 -0.00001 0.00007 -0.00014 -0.00007 2.09627 A8 2.10918 -0.00024 -0.00080 0.00045 -0.00035 2.10883 A9 2.07766 0.00024 0.00072 -0.00030 0.00042 2.07808 A10 2.04990 -0.00003 -0.00011 0.00009 -0.00002 2.04988 A11 2.11420 0.00013 0.00025 -0.00003 0.00022 2.11442 A12 2.11827 -0.00011 -0.00012 -0.00008 -0.00020 2.11807 A13 2.17554 -0.00002 -0.00003 -0.00005 -0.00008 2.17547 A14 2.05461 -0.00002 0.00009 -0.00013 -0.00004 2.05457 A15 2.05288 0.00004 -0.00006 0.00017 0.00011 2.05299 A16 2.08789 0.00007 0.00014 0.00010 0.00024 2.08813 A17 2.07899 -0.00001 -0.00016 0.00012 -0.00004 2.07895 A18 2.11621 -0.00006 0.00002 -0.00022 -0.00020 2.11601 A19 2.10813 -0.00004 -0.00007 -0.00009 -0.00017 2.10797 A20 2.03752 0.00002 -0.00000 0.00009 0.00009 2.03760 A21 2.13736 0.00001 0.00008 0.00001 0.00009 2.13746 A22 1.92388 -0.00005 -0.00022 -0.00005 -0.00027 1.92361 A23 1.94872 -0.00002 0.00000 -0.00023 -0.00023 1.94849 A24 1.94659 0.00002 0.00005 0.00001 0.00005 1.94664 A25 1.87543 0.00004 0.00003 0.00030 0.00033 1.87576 A26 1.87835 0.00003 0.00021 0.00008 0.00030 1.87865 A27 1.88798 -0.00001 -0.00006 -0.00009 -0.00016 1.88782 A28 2.26500 -0.00004 -0.00051 0.00071 0.00020 2.26520 A29 2.01573 0.00010 0.00051 -0.00020 0.00030 2.01603 A30 1.99571 -0.00005 0.00009 -0.00054 -0.00045 1.99526 A31 2.12069 -0.00005 -0.00037 0.00027 -0.00010 2.12059 A32 1.97340 -0.00011 0.00018 -0.00057 -0.00039 1.97301 A33 2.18907 0.00016 0.00018 0.00031 0.00049 2.18956 A34 1.91905 -0.00009 -0.00008 -0.00031 -0.00039 1.91866 A35 1.93122 -0.00004 -0.00017 -0.00030 -0.00047 1.93075 A36 1.90191 0.00008 0.00019 0.00040 0.00059 1.90250 A37 1.88064 0.00002 -0.00012 -0.00000 -0.00013 1.88051 A38 1.91509 0.00002 0.00009 0.00011 0.00019 1.91528 A39 1.91590 0.00001 0.00009 0.00010 0.00019 1.91609 D1 -0.16744 -0.00000 0.00015 0.00010 0.00025 -0.16719 D2 2.97641 0.00005 0.00128 0.00034 0.00162 2.97803 D3 -2.48378 0.00001 0.00016 0.00034 0.00051 -2.48327 D4 0.66008 0.00006 0.00129 0.00058 0.00187 0.66195 D5 1.86237 0.00005 0.00057 0.00010 0.00066 1.86303 D6 -1.27697 0.00010 0.00169 0.00033 0.00203 -1.27494 D7 0.09986 -0.00000 -0.00027 -0.00005 -0.00032 0.09954 D8 -3.06121 0.00001 0.00001 0.00024 0.00026 -3.06096 D9 2.40119 0.00000 -0.00032 -0.00007 -0.00038 2.40081 D10 -0.75989 0.00001 -0.00003 0.00023 0.00019 -0.75969 D11 -1.93934 -0.00002 -0.00046 -0.00022 -0.00068 -1.94001 D12 1.18277 -0.00000 -0.00018 0.00008 -0.00010 1.18267 D13 0.12362 0.00000 0.00004 -0.00009 -0.00006 0.12356 D14 -3.06095 0.00001 0.00046 -0.00045 0.00002 -3.06094 D15 -3.02019 -0.00004 -0.00108 -0.00032 -0.00140 -3.02159 D16 0.07842 -0.00004 -0.00065 -0.00068 -0.00133 0.07709 D17 -0.21430 0.00005 0.00116 -0.00026 0.00090 -0.21339 D18 3.06043 0.00002 0.00026 0.00007 0.00033 3.06075 D19 2.92953 0.00010 0.00228 -0.00002 0.00226 2.93179 D20 -0.07893 0.00007 0.00138 0.00030 0.00168 -0.07725 D21 -0.01021 -0.00001 -0.00014 0.00001 -0.00012 -0.01033 D22 3.11250 -0.00002 0.00002 -0.00046 -0.00044 3.11206 D23 -3.10872 -0.00002 -0.00057 0.00037 -0.00020 -3.10892 D24 0.01399 -0.00003 -0.00042 -0.00010 -0.00052 0.01347 D25 3.12908 -0.00000 -0.00062 0.00049 -0.00013 3.12896 D26 -1.07094 -0.00000 -0.00073 0.00069 -0.00003 -1.07097 D27 1.04364 -0.00002 -0.00077 0.00042 -0.00036 1.04328 D28 -0.05718 0.00000 -0.00018 0.00013 -0.00005 -0.05723 D29 2.02598 0.00000 -0.00028 0.00033 0.00004 2.02603 D30 -2.14262 -0.00001 -0.00033 0.00005 -0.00028 -2.14290 D31 -0.05855 0.00000 0.00003 0.00002 0.00005 -0.05850 D32 3.09736 -0.00000 -0.00002 -0.00002 -0.00004 3.09732 D33 3.10191 0.00001 -0.00013 0.00050 0.00037 3.10228 D34 -0.02537 0.00001 -0.00018 0.00046 0.00028 -0.02509 D35 0.00760 0.00001 0.00019 0.00000 0.00019 0.00779 D36 -3.11337 -0.00001 -0.00011 -0.00031 -0.00042 -3.11379 D37 3.13457 0.00001 0.00024 0.00004 0.00028 3.13485 D38 0.01360 -0.00000 -0.00006 -0.00027 -0.00033 0.01327 D39 0.03251 0.00003 0.00079 0.00106 0.00185 0.03436 D40 -3.10185 0.00000 0.00085 0.00092 0.00177 -3.10008 D41 3.04222 0.00007 0.00171 0.00076 0.00246 3.04468 D42 -0.09214 0.00004 0.00177 0.00062 0.00239 -0.08976 D43 -1.06889 0.00003 0.00085 -0.00032 0.00053 -1.06836 D44 1.00654 -0.00003 0.00054 -0.00070 -0.00016 1.00638 D45 3.11467 0.00001 0.00067 -0.00051 0.00016 3.11484 D46 2.08027 0.00001 0.00091 -0.00046 0.00045 2.08072 D47 -2.12749 -0.00005 0.00061 -0.00084 -0.00024 -2.12773 D48 -0.01935 -0.00001 0.00074 -0.00065 0.00009 -0.01927 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008738 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-1.127627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004584 -0.004726 -0.008621 2 6 0 -0.003621 -0.012363 1.486240 3 6 0 1.216567 -0.007165 2.202802 4 6 0 2.377471 0.155601 1.478947 5 6 0 2.435059 0.306722 0.059972 6 6 0 1.304769 0.227102 -0.663581 7 1 0 1.298717 0.309486 -1.741814 8 1 0 3.393303 0.470361 -0.413166 9 1 0 3.312437 0.188360 2.026256 10 6 0 1.238477 -0.118343 3.702851 11 1 0 2.264163 -0.108998 4.065572 12 1 0 0.714830 0.716836 4.176935 13 1 0 0.775129 -1.048516 4.043198 14 7 0 -1.158780 -0.028350 2.166986 15 6 0 -2.496462 0.192450 1.706949 16 8 0 -2.735891 0.402784 0.545288 17 6 0 -3.511488 0.140544 2.808000 18 1 0 -3.504064 -0.847390 3.275292 19 1 0 -3.278520 0.876249 3.581059 20 1 0 -4.494472 0.342451 2.392664 21 1 0 -1.071107 -0.106369 3.173945 22 1 0 -0.797149 0.609865 -0.409575 23 35 0 -0.538742 -1.866796 -0.574687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494903 0.000000 3 C 2.521766 1.415043 0.000000 4 C 2.805202 2.387020 1.377736 0.000000 5 C 2.451309 2.843099 2.484948 1.428162 0.000000 6 C 1.474178 2.528035 2.877293 2.397130 1.344404 7 H 2.185742 3.495712 3.958157 3.400102 2.130190 8 H 3.445691 3.921716 3.436495 2.170502 1.081143 9 H 3.888432 3.365731 2.112361 1.083873 2.156403 10 C 3.912854 2.543109 1.504323 2.513583 3.857856 11 H 4.660003 3.435860 2.139565 2.602591 4.030740 12 H 4.306273 2.878844 2.161740 3.218463 4.480711 13 H 4.254466 2.866723 2.160171 3.254655 4.523067 14 N 2.467233 1.340919 2.375712 3.607258 4.179409 15 C 3.039291 2.510960 3.751307 4.879403 5.200528 16 O 2.825435 2.919424 4.305501 5.203776 5.194563 17 C 4.507462 3.751741 4.768919 6.037089 6.552915 18 H 4.879013 4.018840 4.913305 6.230995 6.851528 19 H 4.943752 3.987839 4.783913 6.076878 6.735532 20 H 5.111575 4.595132 5.724880 6.934940 7.311711 21 H 3.360977 1.999178 2.487250 3.851536 4.707512 22 H 1.086859 2.147317 3.355637 3.721705 3.280174 23 Br 2.020629 2.823597 3.775419 4.100220 3.737709 6 7 8 9 10 6 C 0.000000 7 H 1.081392 0.000000 8 H 2.117512 2.485654 0.000000 9 H 3.356703 4.274118 2.456998 0.000000 10 C 4.380577 5.461780 4.683102 2.684464 0.000000 11 H 4.837178 5.901944 4.655073 2.312166 1.087974 12 H 4.900864 5.961413 5.320150 3.413543 1.093841 13 H 4.905252 5.965290 5.387115 3.469273 1.093503 14 N 3.761175 4.629486 5.256173 4.478678 2.848477 15 C 4.479952 5.129430 6.265896 5.817670 4.246174 16 O 4.221275 4.638707 6.204049 6.230691 5.102683 17 C 5.937651 6.623248 7.626325 6.868723 4.840449 18 H 6.308258 7.041052 7.931888 7.006965 4.817261 19 H 6.280518 7.043103 7.786642 6.806711 4.626803 20 H 6.556305 7.117305 8.372935 7.817022 5.898781 21 H 4.525770 5.472996 5.755948 4.540871 2.369401 22 H 2.151532 2.501548 4.192776 4.795794 4.646085 23 Br 2.791209 3.078092 4.577049 5.081354 4.951053 11 12 13 14 15 11 H 0.000000 12 H 1.759215 0.000000 13 H 1.760801 1.771437 0.000000 14 N 3.915058 2.847036 2.881132 0.000000 15 C 5.321422 4.085121 4.207300 1.431705 0.000000 16 O 6.136356 5.019458 5.164195 2.302837 1.204583 17 C 5.916241 4.479716 4.616780 2.444311 1.498428 18 H 5.868748 4.588990 4.352197 2.720206 2.134532 19 H 5.650381 4.040708 4.511138 2.703923 2.142775 20 H 6.977219 5.519113 5.694536 3.363816 2.117722 21 H 3.452395 2.207538 2.247627 1.013775 2.067126 22 H 5.469492 4.830487 5.004946 2.678948 2.746193 23 Br 5.698960 5.551983 4.870391 3.358735 3.644040 16 17 18 19 20 16 O 0.000000 17 C 2.406281 0.000000 18 H 3.099346 1.092900 0.000000 19 H 3.120019 1.092316 1.765020 0.000000 20 H 2.551283 1.086061 1.782039 1.782067 0.000000 21 H 3.152868 2.479988 2.545322 2.450297 3.539953 22 H 2.171029 4.235645 4.798877 4.706732 4.646961 23 Br 3.351537 4.930437 4.965345 5.683388 5.416063 21 22 23 21 H 0.000000 22 H 3.664650 0.000000 23 Br 4.175495 2.495574 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559550 -0.436099 0.771712 2 6 0 -0.027979 0.816024 0.151747 3 6 0 -0.915019 1.848159 -0.235816 4 6 0 -2.240149 1.712058 0.115841 5 6 0 -2.780287 0.600108 0.831007 6 6 0 -1.985259 -0.437073 1.146615 7 1 0 -2.351666 -1.312783 1.664579 8 1 0 -3.828233 0.604476 1.096826 9 1 0 -2.918272 2.513289 -0.154270 10 6 0 -0.417599 3.072589 -0.954378 11 1 0 -1.246938 3.740572 -1.177272 12 1 0 0.300920 3.631963 -0.348310 13 1 0 0.063624 2.814274 -1.901715 14 7 0 1.287813 0.978233 -0.049356 15 6 0 2.391687 0.213863 0.447616 16 8 0 2.223547 -0.761079 1.134812 17 6 0 3.721428 0.764071 0.030071 18 1 0 3.803414 0.753545 -1.059699 19 1 0 3.831112 1.798870 0.362210 20 1 0 4.508497 0.153649 0.463011 21 1 0 1.553364 1.824309 -0.540658 22 1 0 0.094742 -0.801232 1.559012 23 35 0 -0.392493 -1.868632 -0.643520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7528856 0.6657892 0.4180270 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.7982516798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.20D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.40D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000171 0.000198 -0.001685 Ang= -0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10659675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1639 1590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1456 195. Error on total polarization charges = 0.01352 SCF Done: E(RB3LYP) = -3053.66192042 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000003791 -0.000000360 0.000022745 2 6 0.000004136 0.000021023 0.000041228 3 6 -0.000043990 -0.000000850 0.000010328 4 6 0.000036035 0.000002712 -0.000019243 5 6 0.000001435 -0.000004332 0.000040936 6 6 -0.000002878 -0.000010518 -0.000020922 7 1 0.000014020 0.000005463 0.000013658 8 1 0.000001897 -0.000007407 0.000002422 9 1 -0.000011419 -0.000002469 0.000014319 10 6 0.000013757 0.000005816 0.000007879 11 1 -0.000008927 -0.000007056 0.000000419 12 1 -0.000011421 -0.000013397 -0.000005672 13 1 -0.000009335 0.000001752 0.000006217 14 7 0.000051072 -0.000015983 -0.000012834 15 6 -0.000053038 0.000031140 -0.000057463 16 8 0.000029994 -0.000024397 0.000011889 17 6 -0.000005919 0.000026793 0.000016963 18 1 -0.000001609 -0.000004029 -0.000027027 19 1 -0.000001087 -0.000015334 -0.000014061 20 1 -0.000004671 0.000006048 -0.000004380 21 1 -0.000012567 0.000000390 -0.000008246 22 1 0.000014073 0.000003970 -0.000006536 23 35 0.000004235 0.000001024 -0.000012620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057463 RMS 0.000019065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039670 RMS 0.000010983 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.43D-06 DEPred=-1.13D-06 R=-1.27D+00 Trust test=-1.27D+00 RLast= 6.94D-03 DXMaxT set to 8.60D-02 ITU= -1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00466 0.00693 0.01035 0.01189 0.01496 Eigenvalues --- 0.01711 0.01815 0.01867 0.02021 0.02158 Eigenvalues --- 0.02167 0.02378 0.03203 0.04018 0.04735 Eigenvalues --- 0.07023 0.07272 0.07319 0.07444 0.07540 Eigenvalues --- 0.12105 0.13458 0.15306 0.15785 0.15932 Eigenvalues --- 0.15991 0.15998 0.16000 0.16009 0.16044 Eigenvalues --- 0.16114 0.16264 0.17366 0.21071 0.22020 Eigenvalues --- 0.22702 0.23510 0.24650 0.25236 0.26316 Eigenvalues --- 0.29987 0.31819 0.32274 0.33675 0.34281 Eigenvalues --- 0.34295 0.34409 0.34519 0.34701 0.34937 Eigenvalues --- 0.35149 0.35413 0.35667 0.35707 0.35985 Eigenvalues --- 0.38247 0.40589 0.45465 0.46566 0.49953 Eigenvalues --- 0.53712 0.60830 0.97160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.51025066D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.15569 0.84431 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069047 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82496 0.00000 -0.00008 0.00008 -0.00001 2.82495 R2 2.78579 -0.00001 0.00004 -0.00007 -0.00003 2.78576 R3 2.05387 -0.00000 0.00012 -0.00012 0.00000 2.05387 R4 3.81844 0.00000 -0.00035 0.00036 0.00001 3.81844 R5 2.67404 -0.00001 -0.00022 0.00010 -0.00012 2.67393 R6 2.53397 -0.00003 0.00044 -0.00041 0.00004 2.53401 R7 2.60354 0.00002 0.00018 -0.00008 0.00010 2.60364 R8 2.84276 -0.00001 0.00013 -0.00016 -0.00004 2.84272 R9 2.69883 -0.00002 -0.00014 0.00005 -0.00009 2.69875 R10 2.04822 -0.00001 0.00009 -0.00011 -0.00002 2.04820 R11 2.54056 0.00000 0.00018 -0.00016 0.00002 2.54058 R12 2.04306 -0.00000 0.00004 -0.00005 -0.00001 2.04306 R13 2.04354 -0.00001 0.00010 -0.00013 -0.00002 2.04351 R14 2.05597 -0.00000 0.00005 -0.00005 -0.00000 2.05597 R15 2.06706 -0.00001 0.00011 -0.00014 -0.00003 2.06703 R16 2.06642 -0.00000 0.00006 -0.00007 -0.00001 2.06642 R17 2.70553 0.00003 0.00012 -0.00014 -0.00002 2.70551 R18 1.91576 -0.00001 0.00002 -0.00004 -0.00002 1.91574 R19 2.27633 -0.00003 -0.00009 0.00009 -0.00000 2.27633 R20 2.83162 0.00001 0.00001 0.00002 0.00003 2.83165 R21 2.06528 -0.00000 0.00010 -0.00010 -0.00000 2.06528 R22 2.06418 -0.00001 0.00011 -0.00017 -0.00006 2.06412 R23 2.05236 -0.00000 0.00001 -0.00000 0.00001 2.05236 A1 2.03747 0.00000 -0.00011 0.00014 0.00003 2.03751 A2 1.94738 0.00000 -0.00008 0.00008 -0.00000 1.94737 A3 1.84830 0.00001 -0.00010 0.00025 0.00016 1.84845 A4 1.97988 -0.00001 0.00027 -0.00037 -0.00010 1.97978 A5 1.83134 -0.00001 -0.00018 0.00010 -0.00008 1.83126 A6 1.79200 -0.00000 0.00019 -0.00018 0.00001 1.79201 A7 2.09627 0.00000 0.00006 -0.00003 0.00003 2.09630 A8 2.10883 -0.00003 0.00030 -0.00040 -0.00011 2.10872 A9 2.07808 0.00003 -0.00036 0.00043 0.00007 2.07816 A10 2.04988 -0.00000 0.00001 -0.00001 -0.00000 2.04988 A11 2.11442 0.00002 -0.00019 0.00028 0.00009 2.11451 A12 2.11807 -0.00002 0.00017 -0.00026 -0.00009 2.11798 A13 2.17547 -0.00000 0.00006 -0.00007 -0.00000 2.17547 A14 2.05457 -0.00001 0.00004 -0.00011 -0.00007 2.05450 A15 2.05299 0.00001 -0.00009 0.00017 0.00008 2.05307 A16 2.08813 0.00001 -0.00020 0.00022 0.00002 2.08815 A17 2.07895 0.00001 0.00003 0.00004 0.00007 2.07903 A18 2.11601 -0.00001 0.00017 -0.00026 -0.00009 2.11592 A19 2.10797 -0.00001 0.00014 -0.00016 -0.00002 2.10794 A20 2.03760 0.00001 -0.00007 0.00012 0.00004 2.03765 A21 2.13746 -0.00000 -0.00008 0.00006 -0.00002 2.13743 A22 1.92361 -0.00001 0.00023 -0.00024 -0.00001 1.92360 A23 1.94849 -0.00001 0.00019 -0.00025 -0.00006 1.94843 A24 1.94664 0.00001 -0.00004 0.00008 0.00003 1.94667 A25 1.87576 0.00001 -0.00028 0.00037 0.00009 1.87585 A26 1.87865 0.00000 -0.00025 0.00025 -0.00001 1.87864 A27 1.88782 -0.00000 0.00013 -0.00018 -0.00004 1.88778 A28 2.26520 -0.00001 -0.00017 0.00015 -0.00003 2.26518 A29 2.01603 0.00001 -0.00026 0.00027 0.00002 2.01605 A30 1.99526 -0.00000 0.00038 -0.00038 -0.00000 1.99526 A31 2.12059 -0.00001 0.00008 -0.00008 0.00000 2.12059 A32 1.97301 -0.00003 0.00033 -0.00042 -0.00009 1.97292 A33 2.18956 0.00004 -0.00041 0.00050 0.00009 2.18965 A34 1.91866 -0.00003 0.00033 -0.00061 -0.00028 1.91838 A35 1.93075 0.00000 0.00040 -0.00029 0.00011 1.93086 A36 1.90250 0.00002 -0.00050 0.00061 0.00011 1.90261 A37 1.88051 0.00001 0.00011 -0.00009 0.00001 1.88053 A38 1.91528 0.00000 -0.00016 0.00013 -0.00003 1.91525 A39 1.91609 -0.00000 -0.00016 0.00023 0.00007 1.91616 D1 -0.16719 0.00000 -0.00021 0.00063 0.00042 -0.16677 D2 2.97803 0.00000 -0.00137 0.00187 0.00050 2.97853 D3 -2.48327 0.00001 -0.00043 0.00097 0.00054 -2.48273 D4 0.66195 0.00001 -0.00158 0.00221 0.00063 0.66258 D5 1.86303 -0.00000 -0.00056 0.00101 0.00045 1.86348 D6 -1.27494 0.00000 -0.00171 0.00225 0.00054 -1.27440 D7 0.09954 0.00000 0.00027 -0.00049 -0.00022 0.09933 D8 -3.06096 0.00000 -0.00022 0.00014 -0.00008 -3.06103 D9 2.40081 0.00000 0.00032 -0.00062 -0.00030 2.40051 D10 -0.75969 0.00000 -0.00016 0.00001 -0.00016 -0.75985 D11 -1.94001 -0.00001 0.00057 -0.00095 -0.00038 -1.94039 D12 1.18267 -0.00001 0.00008 -0.00032 -0.00024 1.18243 D13 0.12356 -0.00000 0.00005 -0.00035 -0.00030 0.12326 D14 -3.06094 -0.00000 -0.00001 -0.00025 -0.00026 -3.06120 D15 -3.02159 -0.00001 0.00118 -0.00157 -0.00039 -3.02198 D16 0.07709 -0.00001 0.00112 -0.00146 -0.00034 0.07675 D17 -0.21339 -0.00000 -0.00076 0.00050 -0.00026 -0.21365 D18 3.06075 -0.00000 -0.00028 0.00015 -0.00013 3.06063 D19 2.93179 0.00000 -0.00190 0.00173 -0.00017 2.93161 D20 -0.07725 0.00000 -0.00142 0.00137 -0.00005 -0.07730 D21 -0.01033 -0.00000 0.00010 -0.00012 -0.00002 -0.01035 D22 3.11206 0.00000 0.00037 -0.00036 0.00001 3.11207 D23 -3.10892 -0.00000 0.00017 -0.00024 -0.00007 -3.10899 D24 0.01347 -0.00000 0.00044 -0.00048 -0.00004 0.01343 D25 3.12896 -0.00000 0.00011 0.00016 0.00027 3.12922 D26 -1.07097 0.00000 0.00003 0.00030 0.00033 -1.07064 D27 1.04328 -0.00000 0.00030 -0.00004 0.00026 1.04354 D28 -0.05723 0.00000 0.00004 0.00027 0.00032 -0.05691 D29 2.02603 0.00000 -0.00004 0.00042 0.00038 2.02641 D30 -2.14290 -0.00000 0.00024 0.00007 0.00031 -2.14260 D31 -0.05850 0.00000 -0.00004 0.00027 0.00023 -0.05827 D32 3.09732 0.00000 0.00004 0.00012 0.00016 3.09748 D33 3.10228 0.00000 -0.00031 0.00051 0.00020 3.10248 D34 -0.02509 0.00000 -0.00023 0.00037 0.00013 -0.02496 D35 0.00779 -0.00000 -0.00016 0.00007 -0.00009 0.00770 D36 -3.11379 -0.00001 0.00036 -0.00060 -0.00024 -3.11403 D37 3.13485 -0.00000 -0.00024 0.00022 -0.00002 3.13483 D38 0.01327 -0.00000 0.00028 -0.00045 -0.00017 0.01310 D39 0.03436 0.00000 -0.00156 0.00175 0.00019 0.03455 D40 -3.10008 -0.00000 -0.00150 0.00142 -0.00008 -3.10016 D41 3.04468 0.00000 -0.00208 0.00214 0.00006 3.04474 D42 -0.08976 -0.00000 -0.00202 0.00181 -0.00021 -0.08996 D43 -1.06836 -0.00000 -0.00045 -0.00107 -0.00152 -1.06988 D44 1.00638 -0.00001 0.00014 -0.00174 -0.00161 1.00477 D45 3.11484 0.00000 -0.00014 -0.00124 -0.00138 3.11346 D46 2.08072 -0.00001 -0.00038 -0.00141 -0.00179 2.07893 D47 -2.12773 -0.00002 0.00020 -0.00208 -0.00188 -2.12961 D48 -0.01927 -0.00001 -0.00007 -0.00158 -0.00165 -0.02092 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003273 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-7.551328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004562 -0.004552 -0.008518 2 6 0 -0.003596 -0.012214 1.486340 3 6 0 1.216538 -0.006958 2.202871 4 6 0 2.377500 0.155524 1.478951 5 6 0 2.435102 0.306262 0.059981 6 6 0 1.304773 0.226812 -0.663553 7 1 0 1.298738 0.309145 -1.741778 8 1 0 3.393340 0.469547 -0.413282 9 1 0 3.312420 0.188309 2.026314 10 6 0 1.238579 -0.117818 3.702920 11 1 0 2.264291 -0.108193 4.065555 12 1 0 0.714738 0.717332 4.176804 13 1 0 0.775441 -1.047998 4.043526 14 7 0 -1.158822 -0.028375 2.167009 15 6 0 -2.496447 0.192526 1.706896 16 8 0 -2.735788 0.402946 0.545234 17 6 0 -3.511506 0.140222 2.807919 18 1 0 -3.504904 -0.848437 3.273687 19 1 0 -3.277781 0.874517 3.582045 20 1 0 -4.494356 0.343588 2.392970 21 1 0 -1.071233 -0.106515 3.173956 22 1 0 -0.796887 0.610439 -0.409429 23 35 0 -0.539491 -1.866317 -0.574908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494899 0.000000 3 C 2.521731 1.414981 0.000000 4 C 2.805178 2.387008 1.377786 0.000000 5 C 2.451290 2.843093 2.484951 1.428116 0.000000 6 C 1.474161 2.528043 2.877294 2.397113 1.344417 7 H 2.185746 3.495724 3.958147 3.400062 2.130180 8 H 3.445638 3.921713 3.436536 2.170504 1.081138 9 H 3.888401 3.365671 2.112350 1.083862 2.156401 10 C 3.912851 2.543104 1.504302 2.513543 3.857787 11 H 4.659956 3.435823 2.139540 2.602477 4.030580 12 H 4.306087 2.878688 2.161669 3.218512 4.480722 13 H 4.254656 2.866871 2.160172 3.254551 4.522956 14 N 2.467173 1.340939 2.375727 3.607328 4.179454 15 C 3.039166 2.510950 3.751272 4.879415 5.200523 16 O 2.825281 2.919402 4.305422 5.203725 5.194509 17 C 4.507328 3.751698 4.768872 6.037117 6.552929 18 H 4.878664 4.019084 4.913934 6.231508 6.851636 19 H 4.943549 3.987300 4.783097 6.076361 6.735346 20 H 5.111615 4.595161 5.724799 6.934927 7.311746 21 H 3.360933 1.999197 2.487330 3.851683 4.707612 22 H 1.086859 2.147311 3.355468 3.721513 3.280033 23 Br 2.020633 2.823760 3.775832 4.100611 3.737831 6 7 8 9 10 6 C 0.000000 7 H 1.081380 0.000000 8 H 2.117467 2.485556 0.000000 9 H 3.356712 4.274112 2.457086 0.000000 10 C 4.380553 5.461745 4.683067 2.684314 0.000000 11 H 4.837083 5.901829 4.654946 2.311924 1.087972 12 H 4.900797 5.961316 5.320263 3.413565 1.093824 13 H 4.905296 5.965352 5.386973 3.468986 1.093500 14 N 3.761183 4.629485 5.256235 4.478699 2.848606 15 C 4.479897 5.129364 6.265899 5.817644 4.246274 16 O 4.221175 4.638601 6.203982 6.230608 5.102722 17 C 5.937605 6.623195 7.626368 6.868710 4.840549 18 H 6.308012 7.040587 7.931998 7.007617 4.818576 19 H 6.280480 7.043242 7.786559 6.806021 4.625673 20 H 6.556361 7.117392 8.372973 7.816924 5.898763 21 H 4.525814 5.473022 5.756087 4.540971 2.369633 22 H 2.151446 2.501514 4.192596 4.795564 4.645955 23 Br 2.791121 3.077873 4.577067 5.081836 4.951626 11 12 13 14 15 11 H 0.000000 12 H 1.759256 0.000000 13 H 1.760793 1.771394 0.000000 14 N 3.915170 2.847031 2.881375 0.000000 15 C 5.321498 4.085043 4.207611 1.431692 0.000000 16 O 6.136344 5.019290 5.164496 2.302827 1.204583 17 C 5.916349 4.479737 4.616980 2.444241 1.498443 18 H 5.870148 4.590494 4.353600 2.720541 2.134344 19 H 5.649254 4.039635 4.509727 2.703244 2.142844 20 H 6.977175 5.518733 5.694876 3.363808 2.117819 21 H 3.452632 2.207741 2.247831 1.013766 2.067106 22 H 5.469253 4.830111 5.005141 2.679013 2.746268 23 Br 5.699657 5.552216 4.871204 3.358528 3.643507 16 17 18 19 20 16 O 0.000000 17 C 2.406347 0.000000 18 H 3.098703 1.092900 0.000000 19 H 3.120635 1.092286 1.765005 0.000000 20 H 2.551513 1.086064 1.782022 1.782089 0.000000 21 H 3.152852 2.479878 2.546204 2.449044 3.539817 22 H 2.171122 4.235751 4.798648 4.707063 4.647142 23 Br 3.350820 4.929766 4.964015 5.682488 5.415989 21 22 23 21 H 0.000000 22 H 3.664688 0.000000 23 Br 4.175361 2.495587 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559456 -0.436311 0.771567 2 6 0 -0.028642 0.816203 0.151755 3 6 0 -0.916230 1.847830 -0.235676 4 6 0 -2.241400 1.710746 0.115645 5 6 0 -2.780959 0.598243 0.830298 6 6 0 -1.985273 -0.438427 1.145988 7 1 0 -2.351206 -1.314423 1.663778 8 1 0 -3.828988 0.601700 1.095782 9 1 0 -2.919920 2.511642 -0.154412 10 6 0 -0.419596 3.072818 -0.953789 11 1 0 -1.249354 3.740382 -1.176372 12 1 0 0.298658 3.632304 -0.347540 13 1 0 0.061735 2.815187 -1.901254 14 7 0 1.287088 0.979064 -0.049367 15 6 0 2.391315 0.215295 0.447705 16 8 0 2.223638 -0.759762 1.134851 17 6 0 3.720745 0.766146 0.029960 18 1 0 3.802985 0.753926 -1.059773 19 1 0 3.829348 1.801556 0.360445 20 1 0 4.508272 0.157119 0.464035 21 1 0 1.552229 1.825266 -0.540655 22 1 0 0.094784 -0.800843 1.559190 23 35 0 -0.390865 -1.868983 -0.643348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7528599 0.6658960 0.4180115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.8102372648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.20D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.40D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000048 -0.000332 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. Inv3: Mode=1 IEnd= 10670988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1571 450. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1552 563. Error on total polarization charges = 0.01352 SCF Done: E(RB3LYP) = -3053.66192002 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000002738 -0.000007545 0.000008996 2 6 -0.000029974 0.000003982 0.000022447 3 6 0.000003441 0.000002091 -0.000003448 4 6 0.000004328 -0.000006291 0.000004638 5 6 0.000003873 -0.000000172 0.000013574 6 6 0.000007437 -0.000002313 -0.000001533 7 1 0.000011331 0.000002554 0.000005586 8 1 0.000008521 -0.000004400 0.000008671 9 1 -0.000001848 -0.000002624 0.000010890 10 6 0.000002864 0.000000413 0.000010606 11 1 -0.000010095 -0.000004130 0.000004550 12 1 -0.000011862 -0.000005306 0.000003649 13 1 -0.000010208 -0.000002289 0.000004128 14 7 0.000062770 -0.000004329 -0.000012052 15 6 -0.000054817 0.000014834 -0.000049261 16 8 0.000020677 -0.000010431 0.000017892 17 6 -0.000003488 0.000026378 -0.000002518 18 1 -0.000006692 -0.000008117 -0.000019274 19 1 -0.000004789 -0.000005530 -0.000005813 20 1 -0.000000271 0.000004392 -0.000008179 21 1 -0.000007535 0.000001307 -0.000001015 22 1 0.000004367 0.000002685 -0.000004836 23 35 0.000009232 0.000004842 -0.000007699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062770 RMS 0.000014854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038852 RMS 0.000006748 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.97D-07 DEPred=-7.55D-08 R=-5.26D+00 Trust test=-5.26D+00 RLast= 4.47D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00247 0.00692 0.01039 0.01234 0.01497 Eigenvalues --- 0.01708 0.01821 0.01870 0.02023 0.02169 Eigenvalues --- 0.02179 0.02377 0.03233 0.04130 0.04744 Eigenvalues --- 0.06989 0.07251 0.07289 0.07461 0.07528 Eigenvalues --- 0.12029 0.13316 0.15193 0.15374 0.15808 Eigenvalues --- 0.15991 0.15999 0.16000 0.16012 0.16035 Eigenvalues --- 0.16119 0.16283 0.17369 0.19801 0.22072 Eigenvalues --- 0.22709 0.23548 0.24680 0.25463 0.26901 Eigenvalues --- 0.30042 0.32055 0.32292 0.33644 0.34294 Eigenvalues --- 0.34295 0.34355 0.34534 0.34860 0.34976 Eigenvalues --- 0.35158 0.35410 0.35685 0.35714 0.36240 Eigenvalues --- 0.39975 0.41202 0.45481 0.46788 0.50669 Eigenvalues --- 0.53820 0.61216 0.96449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.08822039D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.13862 0.00000 0.86138 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131846 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82495 0.00000 -0.00008 0.00000 -0.00008 2.82487 R2 2.78576 0.00000 0.00007 0.00000 0.00007 2.78583 R3 2.05387 0.00000 0.00012 0.00000 0.00012 2.05399 R4 3.81844 -0.00000 -0.00037 0.00000 -0.00037 3.81808 R5 2.67393 0.00001 -0.00012 0.00000 -0.00012 2.67380 R6 2.53401 -0.00003 0.00042 0.00000 0.00042 2.53443 R7 2.60364 0.00000 0.00010 0.00000 0.00010 2.60374 R8 2.84272 0.00001 0.00016 0.00000 0.00016 2.84288 R9 2.69875 -0.00000 -0.00007 0.00000 -0.00007 2.69868 R10 2.04820 -0.00000 0.00011 0.00000 0.00011 2.04831 R11 2.54058 0.00000 0.00016 0.00000 0.00016 2.54074 R12 2.04306 0.00000 0.00005 0.00000 0.00005 2.04310 R13 2.04351 -0.00000 0.00013 0.00000 0.00013 2.04364 R14 2.05597 -0.00000 0.00005 0.00000 0.00005 2.05602 R15 2.06703 0.00000 0.00014 0.00000 0.00014 2.06717 R16 2.06642 0.00000 0.00007 0.00000 0.00007 2.06648 R17 2.70551 0.00004 0.00014 0.00000 0.00014 2.70565 R18 1.91574 0.00000 0.00004 0.00000 0.00004 1.91578 R19 2.27633 -0.00003 -0.00009 0.00000 -0.00009 2.27624 R20 2.83165 0.00000 -0.00001 0.00000 -0.00001 2.83163 R21 2.06528 0.00001 0.00010 0.00000 0.00010 2.06538 R22 2.06412 -0.00000 0.00016 0.00000 0.00016 2.06428 R23 2.05236 -0.00000 0.00000 0.00000 0.00000 2.05237 A1 2.03751 0.00000 -0.00014 0.00000 -0.00014 2.03737 A2 1.94737 0.00000 -0.00008 0.00000 -0.00008 1.94729 A3 1.84845 0.00001 -0.00023 0.00000 -0.00023 1.84822 A4 1.97978 -0.00000 0.00037 0.00000 0.00037 1.98014 A5 1.83126 -0.00001 -0.00011 0.00000 -0.00011 1.83115 A6 1.79201 -0.00000 0.00019 0.00000 0.00019 1.79220 A7 2.09630 -0.00000 0.00003 0.00000 0.00003 2.09634 A8 2.10872 -0.00000 0.00040 0.00000 0.00040 2.10912 A9 2.07816 0.00000 -0.00043 0.00000 -0.00043 2.07773 A10 2.04988 0.00000 0.00002 0.00000 0.00002 2.04990 A11 2.11451 -0.00000 -0.00027 0.00000 -0.00027 2.11424 A12 2.11798 -0.00000 0.00025 0.00000 0.00025 2.11823 A13 2.17547 -0.00000 0.00007 0.00000 0.00007 2.17553 A14 2.05450 -0.00000 0.00010 0.00000 0.00010 2.05460 A15 2.05307 0.00000 -0.00016 0.00000 -0.00016 2.05291 A16 2.08815 0.00000 -0.00022 0.00000 -0.00022 2.08793 A17 2.07903 0.00000 -0.00003 0.00000 -0.00003 2.07900 A18 2.11592 -0.00000 0.00025 0.00000 0.00025 2.11617 A19 2.10794 0.00000 0.00016 0.00000 0.00016 2.10811 A20 2.03765 0.00000 -0.00011 0.00000 -0.00011 2.03753 A21 2.13743 -0.00000 -0.00006 0.00000 -0.00006 2.13737 A22 1.92360 -0.00000 0.00024 0.00000 0.00024 1.92384 A23 1.94843 0.00000 0.00024 0.00000 0.00024 1.94868 A24 1.94667 0.00000 -0.00007 0.00000 -0.00007 1.94660 A25 1.87585 0.00000 -0.00036 0.00000 -0.00036 1.87549 A26 1.87864 0.00000 -0.00025 0.00000 -0.00025 1.87839 A27 1.88778 -0.00000 0.00017 0.00000 0.00017 1.88795 A28 2.26518 0.00000 -0.00015 0.00000 -0.00015 2.26502 A29 2.01605 0.00000 -0.00027 0.00000 -0.00027 2.01578 A30 1.99526 -0.00000 0.00039 0.00000 0.00039 1.99564 A31 2.12059 -0.00001 0.00008 0.00000 0.00008 2.12067 A32 1.97292 -0.00001 0.00041 0.00000 0.00041 1.97334 A33 2.18965 0.00002 -0.00050 0.00000 -0.00050 2.18915 A34 1.91838 -0.00002 0.00057 0.00000 0.00057 1.91896 A35 1.93086 0.00001 0.00031 0.00000 0.00031 1.93117 A36 1.90261 0.00001 -0.00061 0.00000 -0.00061 1.90201 A37 1.88053 0.00000 0.00010 0.00000 0.00010 1.88062 A38 1.91525 -0.00000 -0.00014 0.00000 -0.00014 1.91511 A39 1.91616 -0.00000 -0.00022 0.00000 -0.00022 1.91594 D1 -0.16677 0.00000 -0.00058 0.00000 -0.00058 -0.16735 D2 2.97853 -0.00000 -0.00183 0.00000 -0.00183 2.97670 D3 -2.48273 0.00000 -0.00090 0.00000 -0.00090 -2.48363 D4 0.66258 -0.00000 -0.00215 0.00000 -0.00215 0.66042 D5 1.86348 -0.00000 -0.00096 0.00000 -0.00096 1.86252 D6 -1.27440 -0.00001 -0.00221 0.00000 -0.00221 -1.27661 D7 0.09933 0.00000 0.00046 0.00000 0.00046 0.09979 D8 -3.06103 0.00000 -0.00016 0.00000 -0.00016 -3.06119 D9 2.40051 0.00000 0.00059 0.00000 0.00059 2.40110 D10 -0.75985 0.00000 -0.00003 0.00000 -0.00003 -0.75988 D11 -1.94039 -0.00000 0.00091 0.00000 0.00091 -1.93948 D12 1.18243 -0.00000 0.00029 0.00000 0.00029 1.18272 D13 0.12326 -0.00000 0.00031 0.00000 0.00031 0.12357 D14 -3.06120 -0.00000 0.00021 0.00000 0.00021 -3.06099 D15 -3.02198 -0.00000 0.00154 0.00000 0.00154 -3.02044 D16 0.07675 -0.00000 0.00144 0.00000 0.00144 0.07819 D17 -0.21365 -0.00000 -0.00055 0.00000 -0.00055 -0.21421 D18 3.06063 -0.00000 -0.00017 0.00000 -0.00017 3.06045 D19 2.93161 -0.00001 -0.00179 0.00000 -0.00179 2.92982 D20 -0.07730 -0.00000 -0.00141 0.00000 -0.00141 -0.07870 D21 -0.01035 0.00000 0.00012 0.00000 0.00012 -0.01023 D22 3.11207 0.00000 0.00037 0.00000 0.00037 3.11244 D23 -3.10899 0.00000 0.00023 0.00000 0.00023 -3.10875 D24 0.01343 -0.00000 0.00048 0.00000 0.00048 0.01391 D25 3.12922 0.00000 -0.00012 0.00000 -0.00012 3.12910 D26 -1.07064 0.00000 -0.00026 0.00000 -0.00026 -1.07090 D27 1.04354 -0.00000 0.00009 0.00000 0.00009 1.04362 D28 -0.05691 0.00000 -0.00023 0.00000 -0.00023 -0.05714 D29 2.02641 0.00000 -0.00037 0.00000 -0.00037 2.02604 D30 -2.14260 0.00000 -0.00002 0.00000 -0.00002 -2.14262 D31 -0.05827 0.00000 -0.00024 0.00000 -0.00024 -0.05851 D32 3.09748 -0.00000 -0.00010 0.00000 -0.00010 3.09738 D33 3.10248 0.00000 -0.00049 0.00000 -0.00049 3.10199 D34 -0.02496 0.00000 -0.00035 0.00000 -0.00035 -0.02531 D35 0.00770 -0.00000 -0.00008 0.00000 -0.00008 0.00761 D36 -3.11403 -0.00000 0.00057 0.00000 0.00057 -3.11346 D37 3.13483 -0.00000 -0.00023 0.00000 -0.00023 3.13460 D38 0.01310 -0.00000 0.00043 0.00000 0.00043 0.01353 D39 0.03455 0.00000 -0.00175 0.00000 -0.00175 0.03279 D40 -3.10016 0.00000 -0.00146 0.00000 -0.00146 -3.10161 D41 3.04474 -0.00000 -0.00217 0.00000 -0.00217 3.04257 D42 -0.08996 -0.00000 -0.00188 0.00000 -0.00188 -0.09184 D43 -1.06988 -0.00001 0.00085 0.00000 0.00085 -1.06903 D44 1.00477 -0.00001 0.00152 0.00000 0.00152 1.00629 D45 3.11346 -0.00000 0.00105 0.00000 0.00105 3.11451 D46 2.07893 -0.00001 0.00115 0.00000 0.00115 2.08008 D47 -2.12961 -0.00001 0.00183 0.00000 0.00183 -2.12778 D48 -0.02092 -0.00000 0.00135 0.00000 0.00135 -0.01957 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007263 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.080875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004628 -0.005863 -0.008799 2 6 0 -0.003500 -0.013297 1.486018 3 6 0 1.216562 -0.007325 2.202535 4 6 0 2.377485 0.155998 1.478643 5 6 0 2.435114 0.307078 0.059746 6 6 0 1.304700 0.226812 -0.663726 7 1 0 1.298606 0.308832 -1.742041 8 1 0 3.393322 0.471118 -0.413374 9 1 0 3.312500 0.188990 2.025944 10 6 0 1.238239 -0.118239 3.702672 11 1 0 2.263785 -0.108174 4.065846 12 1 0 0.714021 0.716677 4.176717 13 1 0 0.775592 -1.048791 4.043041 14 7 0 -1.158643 -0.028486 2.167287 15 6 0 -2.496229 0.193990 1.707589 16 8 0 -2.735555 0.406790 0.546406 17 6 0 -3.511709 0.140564 2.808159 18 1 0 -3.505775 -0.848451 3.273306 19 1 0 -3.278893 0.874465 3.583053 20 1 0 -4.494153 0.344268 2.392412 21 1 0 -1.070416 -0.106703 3.174192 22 1 0 -0.797760 0.607997 -0.409740 23 35 0 -0.536711 -1.868456 -0.574375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494857 0.000000 3 C 2.521663 1.414915 0.000000 4 C 2.805197 2.387007 1.377837 0.000000 5 C 2.451509 2.843190 2.485008 1.428081 0.000000 6 C 1.474196 2.527931 2.877159 2.397003 1.344504 7 H 2.185758 3.495655 3.958076 3.400020 2.130279 8 H 3.445931 3.921830 3.436594 2.170474 1.081164 9 H 3.888465 3.365753 2.112505 1.083919 2.156313 10 C 3.912728 2.542928 1.504387 2.513840 3.858019 11 H 4.660149 3.435855 2.139807 2.603140 4.031207 12 H 4.306257 2.878813 2.161972 3.218863 4.481003 13 H 4.254350 2.866636 2.160224 3.254799 4.523167 14 N 2.467602 1.341161 2.375561 3.607279 4.179644 15 C 3.039772 2.511128 3.751042 4.879236 5.200608 16 O 2.826153 2.919498 4.305054 5.203378 5.194478 17 C 4.507918 3.752235 4.769193 6.037421 6.553336 18 H 4.879046 4.019678 4.914724 6.232373 6.852472 19 H 4.945492 3.989221 4.784611 6.077775 6.736876 20 H 5.111501 4.595147 5.724679 6.934683 7.311461 21 H 3.361149 1.999242 2.486818 3.851223 4.707412 22 H 1.086923 2.147266 3.355606 3.721890 3.280616 23 Br 2.020440 2.823322 3.774785 4.099491 3.737219 6 7 8 9 10 6 C 0.000000 7 H 1.081446 0.000000 8 H 2.117712 2.485866 0.000000 9 H 3.356637 4.274089 2.456909 0.000000 10 C 4.380515 5.461770 4.683328 2.684839 0.000000 11 H 4.837449 5.902289 4.655626 2.312858 1.087998 12 H 4.900894 5.961525 5.320517 3.414143 1.093897 13 H 4.905178 5.965220 5.387233 3.469393 1.093536 14 N 3.761365 4.629762 5.256406 4.478659 2.847895 15 C 4.480098 5.129708 6.265948 5.817448 4.245479 16 O 4.221430 4.639078 6.203907 6.230204 5.101834 17 C 5.937948 6.623576 7.626730 6.869063 4.840366 18 H 6.308493 7.040957 7.932869 7.008642 4.819049 19 H 6.282031 7.044861 7.787977 6.807417 4.626473 20 H 6.555950 7.116953 8.372622 7.816792 5.898391 21 H 4.525707 5.473050 5.755821 4.540469 2.368398 22 H 2.151778 2.501854 4.193318 4.796077 4.645927 23 Br 2.790864 3.077729 4.576537 5.080469 4.950438 11 12 13 14 15 11 H 0.000000 12 H 1.759103 0.000000 13 H 1.760681 1.771593 0.000000 14 N 3.914574 2.846041 2.881100 0.000000 15 C 5.320753 4.083565 4.207571 1.431766 0.000000 16 O 6.135556 5.017446 5.164622 2.302905 1.204536 17 C 5.916078 4.479023 4.617407 2.444630 1.498435 18 H 5.870600 4.590474 4.354621 2.721148 2.134791 19 H 5.649774 4.039888 4.511026 2.704659 2.143123 20 H 6.976734 5.517926 5.695209 3.363816 2.117373 21 H 3.451368 2.206179 2.247259 1.013786 2.067434 22 H 5.469627 4.830412 5.004761 2.678882 2.745775 23 Br 5.698511 5.551588 4.869756 3.359910 3.647020 16 17 18 19 20 16 O 0.000000 17 C 2.405996 0.000000 18 H 3.099169 1.092953 0.000000 19 H 3.120122 1.092372 1.765179 0.000000 20 H 2.550355 1.086065 1.781978 1.782020 0.000000 21 H 3.153034 2.480934 2.547741 2.450965 3.540697 22 H 2.170196 4.235433 4.797855 4.708442 4.645959 23 Br 3.356756 4.932374 4.965924 5.685718 5.418425 21 22 23 21 H 0.000000 22 H 3.664656 0.000000 23 Br 4.176167 2.495610 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560061 -0.434989 0.771559 2 6 0 -0.025405 0.815416 0.150891 3 6 0 -0.909625 1.849989 -0.236145 4 6 0 -2.234965 1.717897 0.116647 5 6 0 -2.777853 0.607877 0.832568 6 6 0 -1.985431 -0.431536 1.147808 7 1 0 -2.354029 -1.306195 1.666108 8 1 0 -3.825604 0.615413 1.099171 9 1 0 -2.911042 2.520933 -0.153416 10 6 0 -0.408896 3.072767 -0.955356 11 1 0 -1.236155 3.743514 -1.177800 12 1 0 0.311891 3.630170 -0.350064 13 1 0 0.070559 2.812734 -1.903157 14 7 0 1.290974 0.974702 -0.050330 15 6 0 2.393124 0.208607 0.447985 16 8 0 2.222872 -0.764046 1.137817 17 6 0 3.724325 0.753770 0.028452 18 1 0 3.806384 0.739655 -1.061325 19 1 0 3.837613 1.789194 0.357600 20 1 0 4.509395 0.142027 0.463163 21 1 0 1.558078 1.819852 -0.542405 22 1 0 0.094114 -0.801994 1.558175 23 35 0 -0.399208 -1.867847 -0.643792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7527835 0.6653789 0.4179991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.7019782102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.20D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.42D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000153 -0.000211 0.001738 Ang= 0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10625772. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 398. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1224 365. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 398. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1721 1636. Error on total polarization charges = 0.01353 SCF Done: E(RB3LYP) = -3053.66192177 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000023902 0.000057485 0.000042899 2 6 -0.000155280 0.000188007 0.000174787 3 6 0.000053358 -0.000037685 0.000031344 4 6 0.000053193 -0.000046554 0.000074061 5 6 -0.000103831 -0.000008444 -0.000000350 6 6 0.000074002 -0.000016504 -0.000066104 7 1 0.000014239 0.000010435 0.000051087 8 1 -0.000020294 -0.000009576 0.000000064 9 1 -0.000042150 0.000021767 0.000015522 10 6 0.000059291 0.000004021 0.000030513 11 1 -0.000009263 -0.000003928 -0.000035321 12 1 0.000003165 -0.000046545 -0.000037327 13 1 -0.000021353 0.000027024 -0.000002015 14 7 0.000138632 -0.000055580 -0.000186962 15 6 -0.000011527 -0.000015570 0.000072918 16 8 0.000057392 -0.000052630 -0.000109713 17 6 -0.000034208 0.000033496 0.000057115 18 1 0.000037281 0.000026771 -0.000047666 19 1 0.000021763 -0.000039590 -0.000040118 20 1 -0.000018297 0.000007970 0.000011659 21 1 -0.000080215 -0.000001864 -0.000025742 22 1 0.000063996 -0.000015928 0.000000543 23 35 -0.000055992 -0.000026579 -0.000011193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188007 RMS 0.000061327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214082 RMS 0.000053067 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.75D-06 DEPred=-1.08D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-03 DXNew= 8.4090D-02 2.2380D-02 Trust test= 1.62D+00 RLast= 7.46D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00250 0.00692 0.01049 0.01193 0.01497 Eigenvalues --- 0.01703 0.01818 0.01870 0.02022 0.02166 Eigenvalues --- 0.02184 0.02375 0.03177 0.04027 0.04723 Eigenvalues --- 0.07007 0.07252 0.07297 0.07413 0.07542 Eigenvalues --- 0.12015 0.13337 0.15053 0.15469 0.15831 Eigenvalues --- 0.15991 0.15998 0.15999 0.16018 0.16037 Eigenvalues --- 0.16121 0.16220 0.17443 0.19252 0.22033 Eigenvalues --- 0.22710 0.23577 0.24707 0.25414 0.26434 Eigenvalues --- 0.29639 0.31947 0.32278 0.33518 0.34280 Eigenvalues --- 0.34296 0.34354 0.34507 0.34852 0.35012 Eigenvalues --- 0.35202 0.35417 0.35541 0.35698 0.35883 Eigenvalues --- 0.39799 0.40830 0.45494 0.47040 0.50526 Eigenvalues --- 0.53687 0.60694 0.96304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.08315956D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.16596 2.35245 -1.51841 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00156279 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82487 -0.00002 0.00006 0.00003 0.00008 2.82495 R2 2.78583 -0.00002 -0.00010 0.00004 -0.00007 2.78576 R3 2.05399 -0.00005 -0.00010 -0.00000 -0.00010 2.05389 R4 3.81808 0.00004 0.00032 0.00001 0.00032 3.81840 R5 2.67380 0.00008 -0.00008 0.00012 0.00005 2.67385 R6 2.53443 -0.00021 -0.00029 -0.00013 -0.00042 2.53400 R7 2.60374 -0.00005 0.00006 -0.00008 -0.00002 2.60372 R8 2.84288 -0.00006 -0.00019 0.00004 -0.00015 2.84273 R9 2.69868 0.00002 -0.00007 0.00006 -0.00001 2.69867 R10 2.04831 -0.00003 -0.00012 0.00001 -0.00012 2.04819 R11 2.54074 -0.00008 -0.00010 -0.00003 -0.00013 2.54062 R12 2.04310 -0.00002 -0.00005 0.00001 -0.00004 2.04306 R13 2.04364 -0.00005 -0.00014 0.00001 -0.00013 2.04350 R14 2.05602 -0.00002 -0.00005 -0.00001 -0.00006 2.05596 R15 2.06717 -0.00006 -0.00016 0.00002 -0.00014 2.06702 R16 2.06648 -0.00002 -0.00007 0.00001 -0.00006 2.06642 R17 2.70565 -0.00007 -0.00015 0.00016 0.00001 2.70566 R18 1.91578 -0.00003 -0.00006 0.00002 -0.00004 1.91573 R19 2.27624 0.00008 0.00007 -0.00004 0.00003 2.27628 R20 2.83163 0.00000 0.00005 -0.00001 0.00004 2.83167 R21 2.06538 -0.00004 -0.00008 0.00002 -0.00006 2.06532 R22 2.06428 -0.00005 -0.00022 0.00002 -0.00020 2.06408 R23 2.05237 0.00001 0.00001 -0.00002 -0.00001 2.05236 A1 2.03737 0.00002 0.00016 -0.00000 0.00016 2.03753 A2 1.94729 0.00001 0.00006 -0.00000 0.00006 1.94735 A3 1.84822 -0.00002 0.00044 -0.00002 0.00042 1.84864 A4 1.98014 -0.00002 -0.00046 0.00004 -0.00043 1.97972 A5 1.83115 0.00004 -0.00002 0.00002 -0.00001 1.83114 A6 1.79220 -0.00002 -0.00014 -0.00004 -0.00018 1.79202 A7 2.09634 -0.00001 0.00002 -0.00006 -0.00004 2.09630 A8 2.10912 -0.00021 -0.00049 0.00004 -0.00045 2.10866 A9 2.07773 0.00021 0.00047 0.00002 0.00049 2.07822 A10 2.04990 -0.00002 -0.00001 0.00002 0.00001 2.04990 A11 2.11424 0.00011 0.00037 -0.00006 0.00031 2.11455 A12 2.11823 -0.00009 -0.00035 0.00004 -0.00031 2.11792 A13 2.17553 -0.00002 -0.00006 -0.00000 -0.00006 2.17547 A14 2.05460 -0.00001 -0.00019 0.00004 -0.00015 2.05445 A15 2.05291 0.00003 0.00025 -0.00004 0.00021 2.05311 A16 2.08793 0.00006 0.00021 0.00000 0.00021 2.08814 A17 2.07900 -0.00001 0.00014 -0.00004 0.00009 2.07909 A18 2.11617 -0.00005 -0.00034 0.00004 -0.00030 2.11587 A19 2.10811 -0.00003 -0.00017 0.00000 -0.00017 2.10794 A20 2.03753 0.00002 0.00016 -0.00002 0.00014 2.03768 A21 2.13737 0.00001 0.00002 0.00002 0.00004 2.13741 A22 1.92384 -0.00005 -0.00021 -0.00002 -0.00023 1.92361 A23 1.94868 -0.00002 -0.00029 0.00004 -0.00025 1.94843 A24 1.94660 0.00001 0.00011 -0.00003 0.00008 1.94668 A25 1.87549 0.00003 0.00043 -0.00001 0.00043 1.87591 A26 1.87839 0.00003 0.00020 0.00004 0.00024 1.87863 A27 1.88795 -0.00000 -0.00021 -0.00003 -0.00024 1.88771 A28 2.26502 -0.00003 0.00009 0.00003 0.00012 2.26514 A29 2.01578 0.00008 0.00025 0.00005 0.00030 2.01608 A30 1.99564 -0.00005 -0.00032 -0.00008 -0.00041 1.99524 A31 2.12067 -0.00004 -0.00006 -0.00006 -0.00012 2.12055 A32 1.97334 -0.00010 -0.00048 -0.00000 -0.00048 1.97285 A33 2.18915 0.00014 0.00055 0.00006 0.00061 2.18976 A34 1.91896 -0.00008 -0.00090 -0.00004 -0.00094 1.91802 A35 1.93117 -0.00004 -0.00009 0.00003 -0.00006 1.93111 A36 1.90201 0.00007 0.00068 0.00001 0.00069 1.90269 A37 1.88062 0.00002 -0.00006 0.00001 -0.00005 1.88057 A38 1.91511 0.00002 0.00007 -0.00002 0.00005 1.91516 A39 1.91594 0.00001 0.00030 0.00001 0.00030 1.91624 D1 -0.16735 -0.00000 0.00112 -0.00028 0.00083 -0.16652 D2 2.97670 0.00004 0.00229 -0.00020 0.00209 2.97879 D3 -2.48363 0.00001 0.00158 -0.00033 0.00125 -2.48238 D4 0.66042 0.00005 0.00275 -0.00025 0.00250 0.66293 D5 1.86252 0.00004 0.00149 -0.00028 0.00121 1.86373 D6 -1.27661 0.00008 0.00265 -0.00019 0.00246 -1.27415 D7 0.09979 -0.00000 -0.00072 0.00020 -0.00052 0.09927 D8 -3.06119 0.00001 0.00001 0.00014 0.00015 -3.06103 D9 2.40110 0.00000 -0.00095 0.00023 -0.00071 2.40038 D10 -0.75988 0.00001 -0.00021 0.00017 -0.00004 -0.75992 D11 -1.93948 -0.00001 -0.00134 0.00021 -0.00112 -1.94061 D12 1.18272 -0.00000 -0.00060 0.00015 -0.00045 1.18227 D13 0.12357 0.00000 -0.00072 0.00014 -0.00058 0.12299 D14 -3.06099 0.00001 -0.00057 0.00012 -0.00045 -3.06143 D15 -3.02044 -0.00004 -0.00187 0.00005 -0.00182 -3.02226 D16 0.07819 -0.00004 -0.00172 0.00004 -0.00168 0.07651 D17 -0.21421 0.00004 0.00007 0.00005 0.00012 -0.21408 D18 3.06045 0.00002 -0.00005 0.00008 0.00002 3.06048 D19 2.92982 0.00009 0.00123 0.00014 0.00137 2.93119 D20 -0.07870 0.00006 0.00111 0.00016 0.00127 -0.07744 D21 -0.01023 -0.00001 -0.00013 0.00011 -0.00002 -0.01025 D22 3.11244 -0.00001 -0.00030 -0.00012 -0.00041 3.11203 D23 -3.10875 -0.00001 -0.00030 0.00013 -0.00017 -3.10893 D24 0.01391 -0.00002 -0.00047 -0.00010 -0.00056 0.01335 D25 3.12910 -0.00000 0.00050 0.00003 0.00054 3.12964 D26 -1.07090 -0.00000 0.00072 0.00004 0.00076 -1.07014 D27 1.04362 -0.00001 0.00032 0.00001 0.00033 1.04396 D28 -0.05714 0.00000 0.00067 0.00001 0.00068 -0.05646 D29 2.02604 0.00000 0.00088 0.00002 0.00090 2.02695 D30 -2.14262 -0.00001 0.00049 -0.00001 0.00048 -2.14214 D31 -0.05851 0.00000 0.00054 -0.00020 0.00034 -0.05817 D32 3.09738 -0.00000 0.00033 -0.00015 0.00018 3.09756 D33 3.10199 0.00001 0.00071 0.00002 0.00073 3.10272 D34 -0.02531 0.00001 0.00050 0.00008 0.00057 -0.02474 D35 0.00761 0.00001 -0.00006 0.00003 -0.00003 0.00758 D36 -3.11346 -0.00000 -0.00084 0.00010 -0.00074 -3.11421 D37 3.13460 0.00001 0.00016 -0.00003 0.00013 3.13473 D38 0.01353 -0.00000 -0.00062 0.00004 -0.00058 0.01295 D39 0.03279 0.00002 0.00174 0.00008 0.00183 0.03462 D40 -3.10161 0.00000 0.00109 0.00021 0.00130 -3.10031 D41 3.04257 0.00006 0.00190 0.00007 0.00197 3.04453 D42 -0.09184 0.00004 0.00125 0.00019 0.00144 -0.09040 D43 -1.06903 0.00002 -0.00301 -0.00024 -0.00325 -1.07228 D44 1.00629 -0.00002 -0.00371 -0.00023 -0.00394 1.00235 D45 3.11451 0.00001 -0.00296 -0.00020 -0.00316 3.11135 D46 2.08008 0.00001 -0.00368 -0.00011 -0.00379 2.07629 D47 -2.12778 -0.00004 -0.00438 -0.00010 -0.00448 -2.13227 D48 -0.01957 -0.00001 -0.00364 -0.00007 -0.00370 -0.02327 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-1.040991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004546 -0.004623 -0.008439 2 6 0 -0.003580 -0.012202 1.486420 3 6 0 1.216535 -0.006776 2.202901 4 6 0 2.377538 0.155461 1.478910 5 6 0 2.435140 0.305896 0.059951 6 6 0 1.304761 0.226509 -0.663547 7 1 0 1.298722 0.308782 -1.741772 8 1 0 3.393369 0.468928 -0.413423 9 1 0 3.312424 0.188407 2.026313 10 6 0 1.238665 -0.117241 3.702984 11 1 0 2.264374 -0.107110 4.065594 12 1 0 0.714430 0.717775 4.176659 13 1 0 0.775912 -1.047521 4.043852 14 7 0 -1.158828 -0.028454 2.167045 15 6 0 -2.496472 0.192755 1.706890 16 8 0 -2.735666 0.403482 0.545283 17 6 0 -3.511568 0.139994 2.807876 18 1 0 -3.506448 -0.849781 3.271334 19 1 0 -3.276677 0.872138 3.583656 20 1 0 -4.494145 0.345715 2.393447 21 1 0 -1.071298 -0.106662 3.173990 22 1 0 -0.796780 0.610546 -0.409348 23 35 0 -0.539743 -1.866224 -0.575065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494900 0.000000 3 C 2.521695 1.414940 0.000000 4 C 2.805160 2.387025 1.377828 0.000000 5 C 2.451303 2.843124 2.484954 1.428074 0.000000 6 C 1.474160 2.528062 2.877278 2.397086 1.344436 7 H 2.185763 3.495747 3.958128 3.400021 2.130178 8 H 3.445633 3.921754 3.436575 2.170507 1.081141 9 H 3.888384 3.365652 2.112352 1.083858 2.156388 10 C 3.912849 2.543100 1.504308 2.513543 3.857757 11 H 4.659943 3.435806 2.139547 2.602437 4.030497 12 H 4.305907 2.878505 2.161667 3.218691 4.480823 13 H 4.254844 2.867045 2.160185 3.254427 4.522858 14 N 2.467132 1.340937 2.375732 3.607386 4.179502 15 C 3.039145 2.511001 3.751302 4.879481 5.200577 16 O 2.825229 2.919388 4.305334 5.203655 5.194449 17 C 4.507284 3.751719 4.768910 6.037215 6.553011 18 H 4.878348 4.019645 4.915158 6.232542 6.852083 19 H 4.943509 3.986681 4.782043 6.075667 6.735130 20 H 5.111752 4.595212 5.724720 6.934882 7.311756 21 H 3.360908 1.999209 2.487403 3.851814 4.707712 22 H 1.086869 2.147305 3.355349 3.721413 3.279993 23 Br 2.020612 2.823931 3.776129 4.100799 3.737817 6 7 8 9 10 6 C 0.000000 7 H 1.081376 0.000000 8 H 2.117455 2.485499 0.000000 9 H 3.356711 4.274102 2.457143 0.000000 10 C 4.380539 5.461728 4.683070 2.684236 0.000000 11 H 4.837038 5.901775 4.654894 2.311797 1.087966 12 H 4.900758 5.961250 5.320478 3.413765 1.093820 13 H 4.905348 5.965428 5.386835 3.468699 1.093504 14 N 3.761187 4.629485 5.256301 4.478720 2.848677 15 C 4.479898 5.129350 6.265958 5.817674 4.246379 16 O 4.221094 4.638521 6.203908 6.230497 5.102698 17 C 5.937617 6.623193 7.626475 6.868774 4.840671 18 H 6.307886 7.040111 7.932459 7.008918 4.820688 19 H 6.280537 7.043567 7.786446 6.805076 4.624005 20 H 6.556427 7.117493 8.372967 7.816780 5.898671 21 H 4.525853 5.473053 5.756221 4.541063 2.369784 22 H 2.151412 2.501508 4.192544 4.795435 4.645856 23 Br 2.790977 3.077631 4.576946 5.082112 4.952108 11 12 13 14 15 11 H 0.000000 12 H 1.759289 0.000000 13 H 1.760786 1.771353 0.000000 14 N 3.915225 2.846840 2.881687 0.000000 15 C 5.321566 4.084764 4.208108 1.431771 0.000000 16 O 6.136260 5.018848 5.164936 2.302846 1.204553 17 C 5.916454 4.479560 4.617393 2.444264 1.498458 18 H 5.872376 4.592674 4.355972 2.721278 2.134109 19 H 5.647517 4.037873 4.507810 2.702432 2.143020 20 H 6.977012 5.517927 5.695475 3.363867 2.117889 21 H 3.452777 2.207684 2.248124 1.013763 2.067161 22 H 5.469076 4.829773 5.005350 2.679030 2.746264 23 Br 5.700287 5.552376 4.871921 3.358546 3.643555 16 17 18 19 20 16 O 0.000000 17 C 2.406404 0.000000 18 H 3.097762 1.092920 0.000000 19 H 3.121545 1.092265 1.765034 0.000000 20 H 2.551724 1.086061 1.781977 1.782118 0.000000 21 H 3.152850 2.479878 2.547873 2.447360 3.539741 22 H 2.171054 4.235803 4.798153 4.707696 4.647182 23 Br 3.350943 4.929599 4.962789 5.681935 5.416828 21 22 23 21 H 0.000000 22 H 3.664704 0.000000 23 Br 4.175406 2.495580 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559429 -0.436288 0.771412 2 6 0 -0.028742 0.816310 0.151657 3 6 0 -0.916403 1.847886 -0.235596 4 6 0 -2.241639 1.710555 0.115545 5 6 0 -2.781122 0.597899 0.829932 6 6 0 -1.985288 -0.438667 1.145667 7 1 0 -2.351148 -1.314715 1.663413 8 1 0 -3.829199 0.601076 1.095244 9 1 0 -2.920167 2.511484 -0.154379 10 6 0 -0.419914 3.073128 -0.953384 11 1 0 -1.249694 3.740812 -1.175493 12 1 0 0.298588 3.632307 -0.347152 13 1 0 0.061152 2.815843 -1.901082 14 7 0 1.286971 0.979190 -0.049545 15 6 0 2.391289 0.215595 0.447821 16 8 0 2.223602 -0.759246 1.135219 17 6 0 3.720659 0.766316 0.029660 18 1 0 3.803377 0.751173 -1.060020 19 1 0 3.828513 1.802651 0.357409 20 1 0 4.508343 0.158855 0.465635 21 1 0 1.552090 1.825358 -0.540896 22 1 0 0.094749 -0.800644 1.559181 23 35 0 -0.390591 -1.869170 -0.643231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7528130 0.6659246 0.4179866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.8023087095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.20D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.39D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000136 0.000222 -0.001792 Ang= -0.21 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. Inv3: Mode=1 IEnd= 10659675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1510 1155. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1447 219. Error on total polarization charges = 0.01352 SCF Done: E(RB3LYP) = -3053.66192004 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000006799 -0.000000673 -0.000007725 2 6 -0.000042259 -0.000004085 0.000004549 3 6 0.000038814 -0.000000587 -0.000001749 4 6 -0.000019570 -0.000000621 0.000034362 5 6 -0.000002734 -0.000003397 -0.000015231 6 6 0.000021272 0.000003953 0.000012500 7 1 0.000008629 0.000000558 0.000003315 8 1 0.000009075 -0.000001294 0.000014616 9 1 0.000002451 -0.000006673 0.000008061 10 6 -0.000010302 -0.000007031 0.000007391 11 1 -0.000007767 -0.000001640 0.000007141 12 1 -0.000006237 -0.000001271 0.000004678 13 1 -0.000009328 -0.000003263 0.000000752 14 7 0.000032568 0.000006593 -0.000013067 15 6 -0.000013497 0.000000882 -0.000006269 16 8 0.000001547 -0.000001000 -0.000006201 17 6 0.000001030 0.000014738 -0.000014555 18 1 -0.000007389 -0.000002643 -0.000012022 19 1 -0.000005624 -0.000001325 -0.000005311 20 1 -0.000000683 0.000003996 -0.000014219 21 1 -0.000006247 0.000000986 -0.000000171 22 1 0.000005350 -0.000000646 -0.000001602 23 35 0.000004100 0.000004444 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042259 RMS 0.000011689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020776 RMS 0.000004588 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 1.73D-06 DEPred=-1.04D-06 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.17D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00187 0.00692 0.01053 0.01183 0.01498 Eigenvalues --- 0.01721 0.01817 0.01887 0.02021 0.02167 Eigenvalues --- 0.02201 0.02378 0.03213 0.04036 0.04730 Eigenvalues --- 0.06989 0.07239 0.07292 0.07392 0.07553 Eigenvalues --- 0.12047 0.13331 0.15056 0.15568 0.15820 Eigenvalues --- 0.15992 0.15999 0.15999 0.16019 0.16040 Eigenvalues --- 0.16137 0.16223 0.17869 0.19004 0.22041 Eigenvalues --- 0.22713 0.23560 0.24724 0.25483 0.26412 Eigenvalues --- 0.29560 0.31942 0.32292 0.33504 0.34283 Eigenvalues --- 0.34297 0.34343 0.34508 0.34876 0.35032 Eigenvalues --- 0.35223 0.35438 0.35505 0.35700 0.35875 Eigenvalues --- 0.40403 0.41324 0.45511 0.47644 0.49850 Eigenvalues --- 0.53807 0.61018 0.96330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.87696883D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16466 0.00000 0.00000 0.00000 0.83534 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027050 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82495 0.00000 -0.00008 0.00009 0.00001 2.82496 R2 2.78576 0.00000 0.00007 -0.00006 0.00001 2.78577 R3 2.05389 -0.00000 0.00010 -0.00010 0.00000 2.05389 R4 3.81840 -0.00000 -0.00032 0.00029 -0.00003 3.81837 R5 2.67385 0.00002 -0.00006 0.00009 0.00003 2.67388 R6 2.53400 -0.00002 0.00041 -0.00045 -0.00004 2.53396 R7 2.60372 -0.00002 0.00003 -0.00005 -0.00002 2.60369 R8 2.84273 0.00000 0.00015 -0.00014 0.00001 2.84274 R9 2.69867 0.00001 0.00000 0.00002 0.00002 2.69869 R10 2.04819 0.00000 0.00011 -0.00011 0.00000 2.04820 R11 2.54062 -0.00001 0.00013 -0.00014 -0.00001 2.54061 R12 2.04306 0.00000 0.00004 -0.00004 0.00000 2.04306 R13 2.04350 0.00000 0.00013 -0.00013 0.00000 2.04350 R14 2.05596 -0.00000 0.00006 -0.00006 -0.00000 2.05595 R15 2.06702 0.00000 0.00014 -0.00014 -0.00000 2.06702 R16 2.06642 0.00000 0.00006 -0.00006 0.00000 2.06643 R17 2.70566 0.00001 0.00001 0.00004 0.00005 2.70571 R18 1.91573 0.00000 0.00004 -0.00004 0.00000 1.91574 R19 2.27628 -0.00000 -0.00004 0.00003 -0.00001 2.27626 R20 2.83167 -0.00000 -0.00004 0.00003 -0.00001 2.83167 R21 2.06532 0.00000 0.00007 -0.00005 0.00002 2.06534 R22 2.06408 0.00000 0.00019 -0.00020 -0.00001 2.06407 R23 2.05236 -0.00000 0.00001 -0.00001 -0.00000 2.05236 A1 2.03753 -0.00000 -0.00015 0.00015 0.00000 2.03753 A2 1.94735 0.00000 -0.00006 0.00006 -0.00000 1.94735 A3 1.84864 -0.00000 -0.00038 0.00040 0.00002 1.84866 A4 1.97972 0.00000 0.00041 -0.00041 -0.00000 1.97971 A5 1.83114 0.00000 -0.00001 0.00001 0.00000 1.83115 A6 1.79202 -0.00000 0.00017 -0.00019 -0.00001 1.79201 A7 2.09630 -0.00000 0.00004 -0.00005 -0.00001 2.09628 A8 2.10866 0.00001 0.00043 -0.00042 0.00001 2.10867 A9 2.07822 -0.00000 -0.00047 0.00047 0.00000 2.07822 A10 2.04990 0.00000 -0.00000 0.00001 0.00001 2.04991 A11 2.11455 -0.00001 -0.00029 0.00028 -0.00002 2.11453 A12 2.11792 0.00001 0.00029 -0.00028 0.00001 2.11793 A13 2.17547 0.00000 0.00006 -0.00006 0.00000 2.17547 A14 2.05445 0.00000 0.00014 -0.00013 0.00001 2.05446 A15 2.05311 -0.00000 -0.00019 0.00019 -0.00001 2.05310 A16 2.08814 0.00000 -0.00021 0.00021 0.00000 2.08814 A17 2.07909 -0.00000 -0.00008 0.00007 -0.00001 2.07908 A18 2.11587 0.00000 0.00029 -0.00027 0.00001 2.11588 A19 2.10794 0.00000 0.00016 -0.00016 0.00000 2.10794 A20 2.03768 -0.00000 -0.00013 0.00013 -0.00001 2.03767 A21 2.13741 0.00000 -0.00004 0.00004 0.00001 2.13742 A22 1.92361 -0.00000 0.00023 -0.00023 -0.00000 1.92361 A23 1.94843 0.00000 0.00024 -0.00024 0.00000 1.94843 A24 1.94668 -0.00000 -0.00008 0.00007 -0.00001 1.94667 A25 1.87591 -0.00000 -0.00040 0.00040 -0.00000 1.87591 A26 1.87863 0.00000 -0.00024 0.00025 0.00001 1.87865 A27 1.88771 0.00000 0.00022 -0.00023 -0.00001 1.88770 A28 2.26514 0.00001 -0.00012 0.00013 0.00001 2.26515 A29 2.01608 -0.00000 -0.00029 0.00030 0.00001 2.01609 A30 1.99524 -0.00000 0.00039 -0.00042 -0.00003 1.99521 A31 2.12055 0.00000 0.00011 -0.00012 -0.00001 2.12054 A32 1.97285 0.00000 0.00046 -0.00046 -0.00000 1.97285 A33 2.18976 -0.00000 -0.00058 0.00059 0.00001 2.18977 A34 1.91802 -0.00000 0.00086 -0.00098 -0.00011 1.91790 A35 1.93111 0.00001 0.00009 0.00002 0.00011 1.93122 A36 1.90269 -0.00000 -0.00066 0.00066 0.00000 1.90270 A37 1.88057 -0.00000 0.00006 -0.00005 0.00000 1.88058 A38 1.91516 -0.00000 -0.00006 0.00002 -0.00004 1.91512 A39 1.91624 0.00000 -0.00028 0.00032 0.00004 1.91628 D1 -0.16652 -0.00000 -0.00077 0.00075 -0.00002 -0.16653 D2 2.97879 -0.00000 -0.00199 0.00197 -0.00002 2.97877 D3 -2.48238 -0.00000 -0.00116 0.00116 -0.00001 -2.48239 D4 0.66293 -0.00000 -0.00238 0.00237 -0.00001 0.66291 D5 1.86373 0.00000 -0.00114 0.00114 -0.00000 1.86373 D6 -1.27415 0.00000 -0.00235 0.00235 -0.00000 -1.27416 D7 0.09927 0.00000 0.00050 -0.00046 0.00003 0.09930 D8 -3.06103 -0.00000 -0.00015 0.00017 0.00002 -3.06101 D9 2.40038 0.00000 0.00068 -0.00065 0.00002 2.40041 D10 -0.75992 0.00000 0.00003 -0.00002 0.00001 -0.75991 D11 -1.94061 0.00000 0.00106 -0.00105 0.00001 -1.94060 D12 1.18227 0.00000 0.00042 -0.00042 -0.00000 1.18227 D13 0.12299 0.00000 0.00053 -0.00052 0.00001 0.12300 D14 -3.06143 0.00000 0.00040 -0.00035 0.00005 -3.06138 D15 -3.02226 0.00000 0.00172 -0.00171 0.00001 -3.02224 D16 0.07651 0.00000 0.00160 -0.00154 0.00006 0.07656 D17 -0.21408 0.00000 -0.00018 0.00018 0.00001 -0.21408 D18 3.06048 0.00000 -0.00004 0.00007 0.00003 3.06051 D19 2.93119 0.00000 -0.00138 0.00138 0.00000 2.93119 D20 -0.07744 0.00000 -0.00125 0.00127 0.00003 -0.07741 D21 -0.01025 -0.00000 0.00004 -0.00005 -0.00001 -0.01027 D22 3.11203 0.00000 0.00040 -0.00033 0.00007 3.11210 D23 -3.10893 -0.00000 0.00018 -0.00023 -0.00006 -3.10899 D24 0.01335 0.00000 0.00054 -0.00051 0.00003 0.01338 D25 3.12964 0.00000 -0.00046 0.00058 0.00012 3.12976 D26 -1.07014 -0.00000 -0.00067 0.00079 0.00012 -1.07002 D27 1.04396 -0.00000 -0.00027 0.00037 0.00011 1.04406 D28 -0.05646 0.00000 -0.00060 0.00077 0.00016 -0.05629 D29 2.02695 -0.00000 -0.00080 0.00097 0.00017 2.02711 D30 -2.14214 0.00000 -0.00040 0.00056 0.00015 -2.14199 D31 -0.05817 -0.00000 -0.00031 0.00034 0.00003 -0.05814 D32 3.09756 0.00000 -0.00016 0.00019 0.00002 3.09758 D33 3.10272 -0.00000 -0.00068 0.00062 -0.00006 3.10267 D34 -0.02474 -0.00000 -0.00053 0.00046 -0.00006 -0.02480 D35 0.00758 0.00000 0.00001 -0.00005 -0.00004 0.00754 D36 -3.11421 0.00000 0.00070 -0.00073 -0.00003 -3.11423 D37 3.13473 -0.00000 -0.00014 0.00011 -0.00003 3.13470 D38 0.01295 0.00000 0.00054 -0.00056 -0.00002 0.01293 D39 0.03462 0.00000 -0.00176 0.00182 0.00006 0.03468 D40 -3.10031 -0.00000 -0.00128 0.00126 -0.00003 -3.10034 D41 3.04453 0.00000 -0.00194 0.00198 0.00004 3.04457 D42 -0.09040 0.00000 -0.00146 0.00141 -0.00005 -0.09045 D43 -1.07228 -0.00000 0.00283 -0.00371 -0.00088 -1.07316 D44 1.00235 -0.00000 0.00349 -0.00437 -0.00088 1.00147 D45 3.11135 0.00000 0.00278 -0.00354 -0.00076 3.11058 D46 2.07629 -0.00000 0.00332 -0.00430 -0.00097 2.07532 D47 -2.13227 -0.00000 0.00399 -0.00496 -0.00097 -2.13324 D48 -0.02327 -0.00000 0.00327 -0.00413 -0.00086 -0.02413 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-9.372240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4949 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4742 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4149 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3409 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3778 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5043 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4281 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3444 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0814 -DE/DX = 0.0 ! ! R14 R(10,11) 1.088 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0938 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0935 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4318 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0138 -DE/DX = 0.0 ! ! R19 R(15,16) 1.2046 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4985 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0923 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.7418 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.5749 -DE/DX = 0.0 ! ! A3 A(2,1,23) 105.9191 -DE/DX = 0.0 ! ! A4 A(6,1,22) 113.4294 -DE/DX = 0.0 ! ! A5 A(6,1,23) 104.9168 -DE/DX = 0.0 ! ! A6 A(22,1,23) 102.6751 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1091 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.8175 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.0731 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4507 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.1547 -DE/DX = 0.0 ! ! A12 A(4,3,10) 121.3479 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6454 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.7111 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.6347 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6417 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.123 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2302 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7761 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.7503 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.4645 -DE/DX = 0.0 ! ! A22 A(3,10,11) 110.2148 -DE/DX = 0.0 ! ! A23 A(3,10,12) 111.6368 -DE/DX = 0.0 ! ! A24 A(3,10,13) 111.5364 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.4819 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.6376 -DE/DX = 0.0 ! ! A27 A(12,10,13) 108.1579 -DE/DX = 0.0 ! ! A28 A(2,14,15) 129.7831 -DE/DX = 0.0 ! ! A29 A(2,14,21) 115.5126 -DE/DX = 0.0 ! ! A30 A(15,14,21) 114.3187 -DE/DX = 0.0 ! ! A31 A(14,15,16) 121.4987 -DE/DX = 0.0 ! ! A32 A(14,15,17) 113.0362 -DE/DX = 0.0 ! ! A33 A(16,15,17) 125.4639 -DE/DX = 0.0 ! ! A34 A(15,17,18) 109.8943 -DE/DX = 0.0 ! ! A35 A(15,17,19) 110.6447 -DE/DX = 0.0 ! ! A36 A(15,17,20) 109.0164 -DE/DX = 0.0 ! ! A37 A(18,17,19) 107.749 -DE/DX = 0.0 ! ! A38 A(18,17,20) 109.7305 -DE/DX = 0.0 ! ! A39 A(19,17,20) 109.7925 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -9.5407 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 170.6721 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -142.23 -DE/DX = 0.0 ! ! D4 D(22,1,2,14) 37.9828 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 106.7837 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -73.0035 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 5.6878 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -175.3844 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) 137.5318 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) -43.5403 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) -111.1886 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 67.7393 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 7.0466 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -175.4073 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) -173.1625 -DE/DX = 0.0 ! ! D16 D(14,2,3,10) 4.3835 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -12.2661 -DE/DX = 0.0 ! ! D18 D(1,2,14,21) 175.3525 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) 167.9446 -DE/DX = 0.0 ! ! D20 D(3,2,14,21) -4.4368 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.5874 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) 178.306 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -178.1284 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 0.765 -DE/DX = 0.0 ! ! D25 D(2,3,10,11) 179.315 -DE/DX = 0.0 ! ! D26 D(2,3,10,12) -61.3147 -DE/DX = 0.0 ! ! D27 D(2,3,10,13) 59.8143 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) -3.2349 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) 116.1354 -DE/DX = 0.0 ! ! D30 D(4,3,10,13) -122.7356 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -3.3329 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 177.4769 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) 177.773 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -1.4172 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.4344 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -178.4308 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 179.6071 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.7418 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 1.9836 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -177.6346 -DE/DX = 0.0 ! ! D41 D(21,14,15,16) 174.4389 -DE/DX = 0.0 ! ! D42 D(21,14,15,17) -5.1794 -DE/DX = 0.0 ! ! D43 D(14,15,17,18) -61.4369 -DE/DX = 0.0 ! ! D44 D(14,15,17,19) 57.4306 -DE/DX = 0.0 ! ! D45 D(14,15,17,20) 178.267 -DE/DX = 0.0 ! ! D46 D(16,15,17,18) 118.9627 -DE/DX = 0.0 ! ! D47 D(16,15,17,19) -122.1698 -DE/DX = 0.0 ! ! D48 D(16,15,17,20) -1.3333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004546 -0.004623 -0.008439 2 6 0 -0.003580 -0.012202 1.486420 3 6 0 1.216535 -0.006776 2.202901 4 6 0 2.377538 0.155461 1.478910 5 6 0 2.435140 0.305896 0.059951 6 6 0 1.304761 0.226509 -0.663547 7 1 0 1.298722 0.308782 -1.741772 8 1 0 3.393369 0.468928 -0.413423 9 1 0 3.312424 0.188407 2.026313 10 6 0 1.238665 -0.117241 3.702984 11 1 0 2.264374 -0.107110 4.065594 12 1 0 0.714430 0.717775 4.176659 13 1 0 0.775912 -1.047521 4.043852 14 7 0 -1.158828 -0.028454 2.167045 15 6 0 -2.496472 0.192755 1.706890 16 8 0 -2.735666 0.403482 0.545283 17 6 0 -3.511568 0.139994 2.807876 18 1 0 -3.506448 -0.849781 3.271334 19 1 0 -3.276677 0.872138 3.583656 20 1 0 -4.494145 0.345715 2.393447 21 1 0 -1.071298 -0.106662 3.173990 22 1 0 -0.796780 0.610546 -0.409348 23 35 0 -0.539743 -1.866224 -0.575065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494900 0.000000 3 C 2.521695 1.414940 0.000000 4 C 2.805160 2.387025 1.377828 0.000000 5 C 2.451303 2.843124 2.484954 1.428074 0.000000 6 C 1.474160 2.528062 2.877278 2.397086 1.344436 7 H 2.185763 3.495747 3.958128 3.400021 2.130178 8 H 3.445633 3.921754 3.436575 2.170507 1.081141 9 H 3.888384 3.365652 2.112352 1.083858 2.156388 10 C 3.912849 2.543100 1.504308 2.513543 3.857757 11 H 4.659943 3.435806 2.139547 2.602437 4.030497 12 H 4.305907 2.878505 2.161667 3.218691 4.480823 13 H 4.254844 2.867045 2.160185 3.254427 4.522858 14 N 2.467132 1.340937 2.375732 3.607386 4.179502 15 C 3.039145 2.511001 3.751302 4.879481 5.200577 16 O 2.825229 2.919388 4.305334 5.203655 5.194449 17 C 4.507284 3.751719 4.768910 6.037215 6.553011 18 H 4.878348 4.019645 4.915158 6.232542 6.852083 19 H 4.943509 3.986681 4.782043 6.075667 6.735130 20 H 5.111752 4.595212 5.724720 6.934882 7.311756 21 H 3.360908 1.999209 2.487403 3.851814 4.707712 22 H 1.086869 2.147305 3.355349 3.721413 3.279993 23 Br 2.020612 2.823931 3.776129 4.100799 3.737817 6 7 8 9 10 6 C 0.000000 7 H 1.081376 0.000000 8 H 2.117455 2.485499 0.000000 9 H 3.356711 4.274102 2.457143 0.000000 10 C 4.380539 5.461728 4.683070 2.684236 0.000000 11 H 4.837038 5.901775 4.654894 2.311797 1.087966 12 H 4.900758 5.961250 5.320478 3.413765 1.093820 13 H 4.905348 5.965428 5.386835 3.468699 1.093504 14 N 3.761187 4.629485 5.256301 4.478720 2.848677 15 C 4.479898 5.129350 6.265958 5.817674 4.246379 16 O 4.221094 4.638521 6.203908 6.230497 5.102698 17 C 5.937617 6.623193 7.626475 6.868774 4.840671 18 H 6.307886 7.040111 7.932459 7.008918 4.820688 19 H 6.280537 7.043567 7.786446 6.805076 4.624005 20 H 6.556427 7.117493 8.372967 7.816780 5.898671 21 H 4.525853 5.473053 5.756221 4.541063 2.369784 22 H 2.151412 2.501508 4.192544 4.795435 4.645856 23 Br 2.790977 3.077631 4.576946 5.082112 4.952108 11 12 13 14 15 11 H 0.000000 12 H 1.759289 0.000000 13 H 1.760786 1.771353 0.000000 14 N 3.915225 2.846840 2.881687 0.000000 15 C 5.321566 4.084764 4.208108 1.431771 0.000000 16 O 6.136260 5.018848 5.164936 2.302846 1.204553 17 C 5.916454 4.479560 4.617393 2.444264 1.498458 18 H 5.872376 4.592674 4.355972 2.721278 2.134109 19 H 5.647517 4.037873 4.507810 2.702432 2.143020 20 H 6.977012 5.517927 5.695475 3.363867 2.117889 21 H 3.452777 2.207684 2.248124 1.013763 2.067161 22 H 5.469076 4.829773 5.005350 2.679030 2.746264 23 Br 5.700287 5.552376 4.871921 3.358546 3.643555 16 17 18 19 20 16 O 0.000000 17 C 2.406404 0.000000 18 H 3.097762 1.092920 0.000000 19 H 3.121545 1.092265 1.765034 0.000000 20 H 2.551724 1.086061 1.781977 1.782118 0.000000 21 H 3.152850 2.479878 2.547873 2.447360 3.539741 22 H 2.171054 4.235803 4.798153 4.707696 4.647182 23 Br 3.350943 4.929599 4.962789 5.681935 5.416828 21 22 23 21 H 0.000000 22 H 3.664704 0.000000 23 Br 4.175406 2.495580 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559429 -0.436288 0.771412 2 6 0 -0.028742 0.816310 0.151657 3 6 0 -0.916403 1.847886 -0.235596 4 6 0 -2.241639 1.710555 0.115545 5 6 0 -2.781122 0.597899 0.829932 6 6 0 -1.985288 -0.438667 1.145667 7 1 0 -2.351148 -1.314715 1.663413 8 1 0 -3.829199 0.601076 1.095244 9 1 0 -2.920167 2.511484 -0.154379 10 6 0 -0.419914 3.073128 -0.953384 11 1 0 -1.249694 3.740812 -1.175493 12 1 0 0.298588 3.632307 -0.347152 13 1 0 0.061152 2.815843 -1.901082 14 7 0 1.286971 0.979190 -0.049545 15 6 0 2.391289 0.215595 0.447821 16 8 0 2.223602 -0.759246 1.135219 17 6 0 3.720659 0.766316 0.029660 18 1 0 3.803377 0.751173 -1.060020 19 1 0 3.828513 1.802651 0.357409 20 1 0 4.508343 0.158855 0.465635 21 1 0 1.552090 1.825358 -0.540896 22 1 0 0.094749 -0.800644 1.559181 23 35 0 -0.390591 -1.869170 -0.643231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7528130 0.6659246 0.4179866 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.85032 -62.50422 -56.32473 -56.31986 -56.31979 Alpha occ. eigenvalues -- -19.15867 -14.42371 -10.33754 -10.31701 -10.28486 Alpha occ. eigenvalues -- -10.24895 -10.23942 -10.23760 -10.21882 -10.19841 Alpha occ. eigenvalues -- -10.19625 -8.72217 -6.55507 -6.53970 -6.53941 Alpha occ. eigenvalues -- -2.66484 -2.66066 -2.66042 -2.64823 -2.64822 Alpha occ. eigenvalues -- -1.11205 -1.02129 -0.91703 -0.85374 -0.82570 Alpha occ. eigenvalues -- -0.79047 -0.75725 -0.73510 -0.69479 -0.65515 Alpha occ. eigenvalues -- -0.62618 -0.59503 -0.53990 -0.53752 -0.51567 Alpha occ. eigenvalues -- -0.50397 -0.49197 -0.47530 -0.46881 -0.45929 Alpha occ. eigenvalues -- -0.44562 -0.43456 -0.42977 -0.41584 -0.40681 Alpha occ. eigenvalues -- -0.39811 -0.38520 -0.36594 -0.32473 -0.31782 Alpha occ. eigenvalues -- -0.31503 -0.28192 Alpha virt. eigenvalues -- -0.16582 -0.06503 -0.05001 -0.01740 -0.00941 Alpha virt. eigenvalues -- 0.00559 0.01306 0.02598 0.03244 0.03642 Alpha virt. eigenvalues -- 0.04105 0.04437 0.04761 0.05155 0.05658 Alpha virt. eigenvalues -- 0.06555 0.06831 0.07037 0.07724 0.07833 Alpha virt. eigenvalues -- 0.08284 0.08920 0.09416 0.09737 0.10430 Alpha virt. eigenvalues -- 0.11279 0.12166 0.12634 0.12972 0.13286 Alpha virt. eigenvalues -- 0.14032 0.14511 0.14644 0.14904 0.15552 Alpha virt. eigenvalues -- 0.15972 0.16316 0.17019 0.17352 0.18420 Alpha virt. eigenvalues -- 0.18454 0.18614 0.18966 0.20023 0.20457 Alpha virt. eigenvalues -- 0.21213 0.21295 0.21727 0.22109 0.22393 Alpha virt. eigenvalues -- 0.22760 0.23006 0.24030 0.24573 0.25520 Alpha virt. eigenvalues -- 0.26336 0.26369 0.26669 0.27009 0.27707 Alpha virt. eigenvalues -- 0.28578 0.28970 0.29600 0.30725 0.31284 Alpha virt. eigenvalues -- 0.31554 0.32143 0.33156 0.33724 0.34343 Alpha virt. eigenvalues -- 0.34690 0.36055 0.37982 0.39092 0.40155 Alpha virt. eigenvalues -- 0.40731 0.41853 0.42367 0.43117 0.44154 Alpha virt. eigenvalues -- 0.44747 0.45883 0.47287 0.47511 0.48162 Alpha virt. eigenvalues -- 0.49275 0.50059 0.50300 0.50803 0.51548 Alpha virt. eigenvalues -- 0.52928 0.53191 0.53774 0.55274 0.55866 Alpha virt. eigenvalues -- 0.56588 0.57334 0.57969 0.58419 0.59257 Alpha virt. eigenvalues -- 0.59937 0.61710 0.62279 0.62975 0.63226 Alpha virt. eigenvalues -- 0.64367 0.64816 0.65461 0.66120 0.67189 Alpha virt. eigenvalues -- 0.68077 0.68153 0.68766 0.70009 0.70603 Alpha virt. eigenvalues -- 0.71440 0.72922 0.73953 0.74837 0.75436 Alpha virt. eigenvalues -- 0.76144 0.77214 0.78818 0.79557 0.79907 Alpha virt. eigenvalues -- 0.81142 0.81369 0.82639 0.83312 0.84348 Alpha virt. eigenvalues -- 0.85521 0.86136 0.87402 0.90804 0.93616 Alpha virt. eigenvalues -- 0.96253 0.97128 0.97596 0.98109 0.99984 Alpha virt. eigenvalues -- 1.01700 1.02892 1.07049 1.07195 1.07830 Alpha virt. eigenvalues -- 1.08322 1.10598 1.11239 1.13061 1.13525 Alpha virt. eigenvalues -- 1.14371 1.14618 1.16229 1.16733 1.18573 Alpha virt. eigenvalues -- 1.20262 1.23455 1.24297 1.24732 1.25948 Alpha virt. eigenvalues -- 1.26171 1.27678 1.28583 1.29394 1.29924 Alpha virt. eigenvalues -- 1.32303 1.33323 1.34656 1.35696 1.39982 Alpha virt. eigenvalues -- 1.41134 1.41999 1.42476 1.43631 1.45489 Alpha virt. eigenvalues -- 1.49579 1.52042 1.53079 1.54090 1.56315 Alpha virt. eigenvalues -- 1.57695 1.61279 1.62477 1.63983 1.67601 Alpha virt. eigenvalues -- 1.67722 1.69183 1.75395 1.76454 1.77362 Alpha virt. eigenvalues -- 1.78992 1.79812 1.83695 1.84294 1.86006 Alpha virt. eigenvalues -- 1.87164 1.88297 1.89678 1.92429 1.93355 Alpha virt. eigenvalues -- 1.94449 1.96283 1.97486 2.00333 2.02330 Alpha virt. eigenvalues -- 2.03660 2.05706 2.07119 2.12714 2.13980 Alpha virt. eigenvalues -- 2.16330 2.17374 2.18245 2.19913 2.21524 Alpha virt. eigenvalues -- 2.23194 2.24368 2.27255 2.28777 2.30551 Alpha virt. eigenvalues -- 2.32070 2.33962 2.35350 2.36240 2.37502 Alpha virt. eigenvalues -- 2.40340 2.46840 2.51331 2.53986 2.56435 Alpha virt. eigenvalues -- 2.61033 2.62027 2.64139 2.65229 2.66229 Alpha virt. eigenvalues -- 2.67662 2.68486 2.72189 2.73848 2.76173 Alpha virt. eigenvalues -- 2.77509 2.80676 2.83449 2.84121 2.87443 Alpha virt. eigenvalues -- 2.88649 2.90308 2.92250 2.94411 2.95991 Alpha virt. eigenvalues -- 3.02307 3.05381 3.07720 3.10032 3.11177 Alpha virt. eigenvalues -- 3.13781 3.15951 3.16653 3.19672 3.20373 Alpha virt. eigenvalues -- 3.22194 3.23475 3.24789 3.26887 3.28726 Alpha virt. eigenvalues -- 3.29480 3.33103 3.34189 3.34988 3.37619 Alpha virt. eigenvalues -- 3.39091 3.40170 3.41630 3.43532 3.44632 Alpha virt. eigenvalues -- 3.46438 3.46906 3.47273 3.48490 3.49892 Alpha virt. eigenvalues -- 3.51292 3.53733 3.54259 3.55522 3.56949 Alpha virt. eigenvalues -- 3.59095 3.61036 3.63079 3.64811 3.65932 Alpha virt. eigenvalues -- 3.68704 3.71115 3.73081 3.74914 3.76379 Alpha virt. eigenvalues -- 3.77603 3.79342 3.83312 3.83664 3.89862 Alpha virt. eigenvalues -- 3.90993 3.93411 3.96178 3.98867 4.02759 Alpha virt. eigenvalues -- 4.12623 4.15598 4.18102 4.19608 4.26986 Alpha virt. eigenvalues -- 4.27970 4.34973 4.35317 4.47223 4.55299 Alpha virt. eigenvalues -- 4.72654 4.74675 4.94394 4.98096 5.02291 Alpha virt. eigenvalues -- 5.06115 5.07866 5.10325 5.33090 5.41882 Alpha virt. eigenvalues -- 5.51968 5.65898 6.06538 6.22312 6.23498 Alpha virt. eigenvalues -- 6.31347 6.33600 6.38387 6.80144 6.87192 Alpha virt. eigenvalues -- 6.90418 7.02444 7.20853 7.26827 7.58608 Alpha virt. eigenvalues -- 7.65164 7.77233 23.66883 23.85597 23.90442 Alpha virt. eigenvalues -- 23.94993 23.97175 24.02650 24.06602 24.17317 Alpha virt. eigenvalues -- 24.20367 35.64931 48.10556 49.99079 289.78747 Alpha virt. eigenvalues -- 289.84776 289.990571020.95021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.008831 0.401617 -2.965742 -1.338456 0.073178 -0.998400 2 C 0.401617 10.102537 -0.756987 -2.398786 -0.043068 -1.208249 3 C -2.965742 -0.756987 8.713532 1.374518 -0.287117 0.331036 4 C -1.338456 -2.398786 1.374518 8.077114 0.122531 0.294592 5 C 0.073178 -0.043068 -0.287117 0.122531 5.649269 0.344231 6 C -0.998400 -1.208249 0.331036 0.294592 0.344231 7.131886 7 H -0.040843 0.004724 0.000045 0.014728 -0.031877 0.407117 8 H 0.003226 0.002446 -0.000749 -0.036555 0.423160 -0.040562 9 H 0.014597 0.024410 -0.049542 0.356533 -0.020699 0.010152 10 C -0.254183 -0.275090 -0.044308 -0.260261 -0.125193 0.162335 11 H 0.012420 0.091130 -0.059752 -0.086074 0.019722 -0.005583 12 H 0.009061 -0.031721 -0.016024 0.004826 -0.009716 0.008342 13 H -0.017233 -0.059695 0.001952 0.035521 0.002088 -0.003633 14 N 0.185718 -0.196307 -0.102598 0.052405 0.005519 -0.001697 15 C 0.272567 0.028915 -0.266105 -0.038106 0.005426 -0.177031 16 O 0.057879 -0.153891 0.002799 0.005924 0.003980 0.022643 17 C -0.209871 0.021265 0.140546 0.041124 0.002175 -0.057270 18 H 0.007076 -0.007483 -0.004318 -0.000410 0.000035 0.000166 19 H 0.006650 0.001536 -0.006231 -0.000602 0.000085 -0.000353 20 H -0.000095 0.001142 0.001516 -0.000047 -0.000009 0.000591 21 H -0.011571 -0.118817 0.079530 0.019720 0.002812 -0.000798 22 H 0.411424 0.007069 -0.006327 -0.010074 0.005305 -0.070295 23 Br -0.048974 -0.140393 0.098149 0.079996 0.037121 0.093495 7 8 9 10 11 12 1 C -0.040843 0.003226 0.014597 -0.254183 0.012420 0.009061 2 C 0.004724 0.002446 0.024410 -0.275090 0.091130 -0.031721 3 C 0.000045 -0.000749 -0.049542 -0.044308 -0.059752 -0.016024 4 C 0.014728 -0.036555 0.356533 -0.260261 -0.086074 0.004826 5 C -0.031877 0.423160 -0.020699 -0.125193 0.019722 -0.009716 6 C 0.407117 -0.040562 0.010152 0.162335 -0.005583 0.008342 7 H 0.495768 -0.005272 -0.000274 -0.000981 -0.000000 -0.000001 8 H -0.005272 0.516111 -0.004317 0.001840 -0.000060 0.000010 9 H -0.000274 -0.004317 0.507952 0.005093 0.004985 0.000218 10 C -0.000981 0.001840 0.005093 6.259036 0.394826 0.400516 11 H -0.000000 -0.000060 0.004985 0.394826 0.499681 -0.014322 12 H -0.000001 0.000010 0.000218 0.400516 -0.014322 0.512462 13 H -0.000002 0.000007 0.000227 0.395113 -0.014683 -0.038169 14 N 0.000212 0.000257 -0.000371 0.029784 -0.001249 -0.000977 15 C 0.000633 -0.000069 0.000115 -0.016351 -0.000030 0.001780 16 O 0.000061 0.000011 -0.000009 -0.001119 0.000015 -0.000201 17 C 0.000067 -0.000010 -0.000004 -0.028133 0.000414 -0.004515 18 H -0.000000 0.000000 0.000000 -0.000918 -0.000001 0.000042 19 H -0.000000 -0.000000 0.000000 -0.001732 -0.000003 -0.000054 20 H -0.000000 -0.000000 0.000000 0.000405 -0.000000 -0.000004 21 H 0.000015 0.000001 -0.000046 -0.011675 0.000158 0.000084 22 H -0.004602 -0.000229 0.000050 -0.000581 0.000007 -0.000018 23 Br -0.002822 -0.000871 -0.000316 -0.012054 0.000066 -0.000746 13 14 15 16 17 18 1 C -0.017233 0.185718 0.272567 0.057879 -0.209871 0.007076 2 C -0.059695 -0.196307 0.028915 -0.153891 0.021265 -0.007483 3 C 0.001952 -0.102598 -0.266105 0.002799 0.140546 -0.004318 4 C 0.035521 0.052405 -0.038106 0.005924 0.041124 -0.000410 5 C 0.002088 0.005519 0.005426 0.003980 0.002175 0.000035 6 C -0.003633 -0.001697 -0.177031 0.022643 -0.057270 0.000166 7 H -0.000002 0.000212 0.000633 0.000061 0.000067 -0.000000 8 H 0.000007 0.000257 -0.000069 0.000011 -0.000010 0.000000 9 H 0.000227 -0.000371 0.000115 -0.000009 -0.000004 0.000000 10 C 0.395113 0.029784 -0.016351 -0.001119 -0.028133 -0.000918 11 H -0.014683 -0.001249 -0.000030 0.000015 0.000414 -0.000001 12 H -0.038169 -0.000977 0.001780 -0.000201 -0.004515 0.000042 13 H 0.506410 0.006665 0.001785 0.000082 0.001902 -0.000017 14 N 0.006665 6.606193 0.379579 -0.029914 -0.095375 0.007973 15 C 0.001785 0.379579 5.140988 0.387856 -0.264352 -0.017987 16 O 0.000082 -0.029914 0.387856 8.120617 0.012854 -0.000107 17 C 0.001902 -0.095375 -0.264352 0.012854 5.858190 0.385922 18 H -0.000017 0.007973 -0.017987 -0.000107 0.385922 0.487519 19 H 0.000046 -0.001080 -0.007372 -0.000325 0.375428 -0.024680 20 H -0.000001 0.004526 -0.074961 0.004547 0.445945 -0.019353 21 H -0.000884 0.376599 -0.037112 0.005147 0.024498 0.000200 22 H 0.000013 -0.015182 0.018350 0.003265 0.013669 -0.000001 23 Br 0.000904 0.012940 0.023961 -0.009163 -0.001402 0.000869 19 20 21 22 23 1 C 0.006650 -0.000095 -0.011571 0.411424 -0.048974 2 C 0.001536 0.001142 -0.118817 0.007069 -0.140393 3 C -0.006231 0.001516 0.079530 -0.006327 0.098149 4 C -0.000602 -0.000047 0.019720 -0.010074 0.079996 5 C 0.000085 -0.000009 0.002812 0.005305 0.037121 6 C -0.000353 0.000591 -0.000798 -0.070295 0.093495 7 H -0.000000 -0.000000 0.000015 -0.004602 -0.002822 8 H -0.000000 -0.000000 0.000001 -0.000229 -0.000871 9 H 0.000000 0.000000 -0.000046 0.000050 -0.000316 10 C -0.001732 0.000405 -0.011675 -0.000581 -0.012054 11 H -0.000003 -0.000000 0.000158 0.000007 0.000066 12 H -0.000054 -0.000004 0.000084 -0.000018 -0.000746 13 H 0.000046 -0.000001 -0.000884 0.000013 0.000904 14 N -0.001080 0.004526 0.376599 -0.015182 0.012940 15 C -0.007372 -0.074961 -0.037112 0.018350 0.023961 16 O -0.000325 0.004547 0.005147 0.003265 -0.009163 17 C 0.375428 0.445945 0.024498 0.013669 -0.001402 18 H -0.024680 -0.019353 0.000200 -0.000001 0.000869 19 H 0.494492 -0.018960 0.002081 -0.000050 -0.000336 20 H -0.018960 0.486993 -0.000537 0.000042 -0.000428 21 H 0.002081 -0.000537 0.350230 -0.000436 -0.001248 22 H -0.000050 0.000042 -0.000436 0.467768 -0.039114 23 Br -0.000336 -0.000428 -0.001248 -0.039114 34.879911 Mulliken charges: 1 1 C 0.421122 2 C 0.703695 3 C -0.177823 4 C -0.310160 5 C -0.178961 6 C -0.242719 7 H 0.163306 8 H 0.141626 9 H 0.151250 10 C -0.616368 11 H 0.158332 12 H 0.179130 13 H 0.181604 14 N -0.223618 15 C 0.637520 16 O -0.432948 17 C -0.663067 18 H 0.185473 19 H 0.181461 20 H 0.168689 21 H 0.322051 22 H 0.219948 23 Br 0.030455 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.641070 2 C 0.703695 3 C -0.177823 4 C -0.158910 5 C -0.037335 6 C -0.079413 10 C -0.097302 14 N 0.098434 15 C 0.637520 16 O -0.432948 17 C -0.127444 23 Br 0.030455 Electronic spatial extent (au): = 2703.8666 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8695 Y= 8.1833 Z= -0.1512 Tot= 8.2308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6615 YY= -63.6624 ZZ= -78.2660 XY= 4.2259 XZ= -8.3010 YZ= -3.3791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.5351 YY= 0.5342 ZZ= -14.0694 XY= 4.2259 XZ= -8.3010 YZ= -3.3791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3588 YYY= -11.3712 ZZZ= -19.4039 XYY= -11.0494 XXY= 26.6711 XXZ= -1.5364 XZZ= -5.4400 YZZ= -19.3819 YYZ= -20.0378 XYZ= 8.4863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.2278 YYYY= -1113.9490 ZZZZ= -335.0354 XXXY= 33.2776 XXXZ= -47.7953 YYYX= 3.1910 YYYZ= 13.1617 ZZZX= -0.8815 ZZZY= 23.4891 XXYY= -436.3759 XXZZ= -344.8623 YYZZ= -246.3451 XXYZ= 8.0974 YYXZ= 4.3608 ZZXY= 23.0016 N-N= 1.004802308710D+03 E-N=-9.259771152349D+03 KE= 3.048769652422D+03 B after Tr= 0.015922 -0.005347 0.018809 Rot= 0.999994 0.003458 0.000430 -0.000031 Ang= 0.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,3,A7,2,D6,0 C,3,B9,2,A8,1,D7,0 H,10,B10,3,A9,2,D8,0 H,10,B11,3,A10,2,D9,0 H,10,B12,3,A11,2,D10,0 N,2,B13,3,A12,4,D11,0 C,14,B14,2,A13,3,D12,0 O,15,B15,14,A14,2,D13,0 C,15,B16,14,A15,2,D14,0 H,17,B17,15,A16,14,D15,0 H,17,B18,15,A17,14,D16,0 H,17,B19,15,A18,14,D17,0 H,14,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Br,1,B22,2,A21,3,D20,0 Variables: B1=1.49490012 B2=1.41493975 B3=1.37782788 B4=1.42807368 B5=1.47415991 B6=1.08137611 B7=1.08114083 B8=1.08385775 B9=1.50430763 B10=1.0879656 B11=1.09382031 B12=1.09350444 B13=1.34093733 B14=1.43177138 B15=1.2045534 B16=1.49845772 B17=1.09292013 B18=1.0922646 B19=1.0860611 B20=1.01376287 B21=1.08686942 B22=2.02061159 A1=120.10905701 A2=117.45074031 A3=124.64540648 A4=116.74184777 A5=116.75027314 A6=121.23019552 A7=117.71107196 A8=121.15465057 A9=110.21482209 A10=111.63681108 A11=111.53636108 A12=119.07313281 A13=129.78312784 A14=121.4986748 A15=113.03618965 A16=109.89430659 A17=110.64466629 A18=109.01636013 A19=115.51264972 A20=111.57490277 A21=105.91913013 D1=7.04662727 D2=-0.58738491 D3=-9.54072589 D4=-175.38435121 D5=179.60706855 D6=178.3059988 D7=-175.40729531 D8=179.31503713 D9=-61.31466285 D10=59.81426409 D11=-173.162542 D12=167.94459226 D13=1.98363927 D14=-177.63463539 D15=-61.43694143 D16=57.4305886 D17=178.26703926 D18=-4.43683171 D19=-142.23003633 D20=106.78366788 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H11Br1N1O1(1+)\ANZOVI NO\12-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Wa ter)\\C9H11ONBr(+1) 2-methylacetanilide arenium 6-bromo\\1,1\C,0.00454 61727,-0.0046234366,-0.0084387634\C,-0.0035798311,-0.0122020553,1.4864 200592\C,1.2165351614,-0.0067756401,2.2029006555\C,2.3775377154,0.1554 607969,1.4789102666\C,2.4351397487,0.3058958828,0.059950889\C,1.304760 8494,0.2265091034,-0.6635471409\H,1.2987219753,0.3087820499,-1.7417720 616\H,3.3933691707,0.468927908,-0.4134225654\H,3.3124241281,0.18840702 29,2.0263128298\C,1.2386646918,-0.117241229,3.7029836841\H,2.264374435 3,-0.1071098507,4.0655936951\H,0.7144300277,0.7177753413,4.1766588938\ H,0.7759118596,-1.0475212072,4.0438516161\N,-1.1588278339,-0.028453916 8,2.1670453906\C,-2.4964722409,0.1927548019,1.7068895227\O,-2.73566579 18,0.4034817547,0.5452830968\C,-3.5115682815,0.1399940991,2.8078762915 \H,-3.5064481241,-0.8497811395,3.2713341258\H,-3.2766773972,0.87213780 04,3.5836557882\H,-4.4941445742,0.3457149535,2.3934472005\H,-1.0712981 111,-0.1066618929,3.1739898884\H,-0.7967798333,0.6105463254,-0.4093476 362\Br,-0.5397432005,-1.8662236333,-0.575064712\\Version=ES64L-G16RevC .01\State=1-A\HF=-3053.66192\RMSD=6.586e-09\RMSF=1.169e-05\Dipole=1.44 85884,1.2443834,2.6151908\Quadrupole=5.9169644,-11.0356573,5.1186929,3 .5442766,-7.2652195,1.6871542\PG=C01 [X(C9H11Br1N1O1)]\\@ The archive entry for this job was punched. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 2 hours 48 minutes 29.5 seconds. Elapsed time: 0 days 2 hours 49 minutes 6.2 seconds. File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 15:36:55 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.chk" ------------------------------------------------- C9H11ONBr(+1) 2-methylacetanilide arenium 6-bromo ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0045461727,-0.0046234366,-0.0084387634 C,0,-0.0035798311,-0.0122020553,1.4864200592 C,0,1.2165351614,-0.0067756401,2.2029006555 C,0,2.3775377154,0.1554607969,1.4789102666 C,0,2.4351397487,0.3058958828,0.059950889 C,0,1.3047608494,0.2265091034,-0.6635471409 H,0,1.2987219753,0.3087820499,-1.7417720616 H,0,3.3933691707,0.468927908,-0.4134225654 H,0,3.3124241281,0.1884070229,2.0263128298 C,0,1.2386646918,-0.117241229,3.7029836841 H,0,2.2643744353,-0.1071098507,4.0655936951 H,0,0.7144300277,0.7177753413,4.1766588938 H,0,0.7759118596,-1.0475212072,4.0438516161 N,0,-1.1588278339,-0.0284539168,2.1670453906 C,0,-2.4964722409,0.1927548019,1.7068895227 O,0,-2.7356657918,0.4034817547,0.5452830968 C,0,-3.5115682815,0.1399940991,2.8078762915 H,0,-3.5064481241,-0.8497811395,3.2713341258 H,0,-3.2766773972,0.8721378004,3.5836557882 H,0,-4.4941445742,0.3457149535,2.3934472005 H,0,-1.0712981111,-0.1066618929,3.1739898884 H,0,-0.7967798333,0.6105463254,-0.4093476362 Br,0,-0.5397432005,-1.8662236333,-0.575064712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4949 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4742 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4149 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3409 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3778 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5043 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4281 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3444 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.088 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0938 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0935 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.4318 calculate D2E/DX2 analytically ! ! R18 R(14,21) 1.0138 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.2046 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4985 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0923 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.7418 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.5749 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 105.9191 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 113.4294 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 104.9168 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 102.6751 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.1091 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.8175 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 119.0731 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.4507 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.1547 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 121.3479 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 124.6454 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.7111 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 117.6347 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6417 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.123 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.2302 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.7761 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.7503 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 122.4645 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 110.2148 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 111.6368 calculate D2E/DX2 analytically ! ! A24 A(3,10,13) 111.5364 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.4819 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 107.6376 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 108.1579 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 129.7831 calculate D2E/DX2 analytically ! ! A29 A(2,14,21) 115.5126 calculate D2E/DX2 analytically ! ! A30 A(15,14,21) 114.3187 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 121.4987 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 113.0362 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 125.4639 calculate D2E/DX2 analytically ! ! A34 A(15,17,18) 109.8943 calculate D2E/DX2 analytically ! ! A35 A(15,17,19) 110.6447 calculate D2E/DX2 analytically ! ! A36 A(15,17,20) 109.0164 calculate D2E/DX2 analytically ! ! A37 A(18,17,19) 107.749 calculate D2E/DX2 analytically ! ! A38 A(18,17,20) 109.7305 calculate D2E/DX2 analytically ! ! A39 A(19,17,20) 109.7925 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -9.5407 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 170.6721 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -142.23 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,14) 37.9828 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 106.7837 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -73.0035 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 5.6878 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -175.3844 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,5) 137.5318 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,7) -43.5403 calculate D2E/DX2 analytically ! ! D11 D(23,1,6,5) -111.1886 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 67.7393 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 7.0466 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) -175.4073 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) -173.1625 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,10) 4.3835 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) -12.2661 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,21) 175.3525 calculate D2E/DX2 analytically ! ! D19 D(3,2,14,15) 167.9446 calculate D2E/DX2 analytically ! ! D20 D(3,2,14,21) -4.4368 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.5874 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,9) 178.306 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) -178.1284 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,9) 0.765 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,11) 179.315 calculate D2E/DX2 analytically ! ! D26 D(2,3,10,12) -61.3147 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,13) 59.8143 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) -3.2349 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,12) 116.1354 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,13) -122.7356 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -3.3329 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,8) 177.4769 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) 177.773 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,8) -1.4172 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 0.4344 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -178.4308 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,1) 179.6071 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) 0.7418 calculate D2E/DX2 analytically ! ! D39 D(2,14,15,16) 1.9836 calculate D2E/DX2 analytically ! ! D40 D(2,14,15,17) -177.6346 calculate D2E/DX2 analytically ! ! D41 D(21,14,15,16) 174.4389 calculate D2E/DX2 analytically ! ! D42 D(21,14,15,17) -5.1794 calculate D2E/DX2 analytically ! ! D43 D(14,15,17,18) -61.4369 calculate D2E/DX2 analytically ! ! D44 D(14,15,17,19) 57.4306 calculate D2E/DX2 analytically ! ! D45 D(14,15,17,20) 178.267 calculate D2E/DX2 analytically ! ! D46 D(16,15,17,18) 118.9627 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,19) -122.1698 calculate D2E/DX2 analytically ! ! D48 D(16,15,17,20) -1.3333 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004546 -0.004623 -0.008439 2 6 0 -0.003580 -0.012202 1.486420 3 6 0 1.216535 -0.006776 2.202901 4 6 0 2.377538 0.155461 1.478910 5 6 0 2.435140 0.305896 0.059951 6 6 0 1.304761 0.226509 -0.663547 7 1 0 1.298722 0.308782 -1.741772 8 1 0 3.393369 0.468928 -0.413423 9 1 0 3.312424 0.188407 2.026313 10 6 0 1.238665 -0.117241 3.702984 11 1 0 2.264374 -0.107110 4.065594 12 1 0 0.714430 0.717775 4.176659 13 1 0 0.775912 -1.047521 4.043852 14 7 0 -1.158828 -0.028454 2.167045 15 6 0 -2.496472 0.192755 1.706890 16 8 0 -2.735666 0.403482 0.545283 17 6 0 -3.511568 0.139994 2.807876 18 1 0 -3.506448 -0.849781 3.271334 19 1 0 -3.276677 0.872138 3.583656 20 1 0 -4.494145 0.345715 2.393447 21 1 0 -1.071298 -0.106662 3.173990 22 1 0 -0.796780 0.610546 -0.409348 23 35 0 -0.539743 -1.866224 -0.575065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494900 0.000000 3 C 2.521695 1.414940 0.000000 4 C 2.805160 2.387025 1.377828 0.000000 5 C 2.451303 2.843124 2.484954 1.428074 0.000000 6 C 1.474160 2.528062 2.877278 2.397086 1.344436 7 H 2.185763 3.495747 3.958128 3.400021 2.130178 8 H 3.445633 3.921754 3.436575 2.170507 1.081141 9 H 3.888384 3.365652 2.112352 1.083858 2.156388 10 C 3.912849 2.543100 1.504308 2.513543 3.857757 11 H 4.659943 3.435806 2.139547 2.602437 4.030497 12 H 4.305907 2.878505 2.161667 3.218691 4.480823 13 H 4.254844 2.867045 2.160185 3.254427 4.522858 14 N 2.467132 1.340937 2.375732 3.607386 4.179502 15 C 3.039145 2.511001 3.751302 4.879481 5.200577 16 O 2.825229 2.919388 4.305334 5.203655 5.194449 17 C 4.507284 3.751719 4.768910 6.037215 6.553011 18 H 4.878348 4.019645 4.915158 6.232542 6.852083 19 H 4.943509 3.986681 4.782043 6.075667 6.735130 20 H 5.111752 4.595212 5.724720 6.934882 7.311756 21 H 3.360908 1.999209 2.487403 3.851814 4.707712 22 H 1.086869 2.147305 3.355349 3.721413 3.279993 23 Br 2.020612 2.823931 3.776129 4.100799 3.737817 6 7 8 9 10 6 C 0.000000 7 H 1.081376 0.000000 8 H 2.117455 2.485499 0.000000 9 H 3.356711 4.274102 2.457143 0.000000 10 C 4.380539 5.461728 4.683070 2.684236 0.000000 11 H 4.837038 5.901775 4.654894 2.311797 1.087966 12 H 4.900758 5.961250 5.320478 3.413765 1.093820 13 H 4.905348 5.965428 5.386835 3.468699 1.093504 14 N 3.761187 4.629485 5.256301 4.478720 2.848677 15 C 4.479898 5.129350 6.265958 5.817674 4.246379 16 O 4.221094 4.638521 6.203908 6.230497 5.102698 17 C 5.937617 6.623193 7.626475 6.868774 4.840671 18 H 6.307886 7.040111 7.932459 7.008918 4.820688 19 H 6.280537 7.043567 7.786446 6.805076 4.624005 20 H 6.556427 7.117493 8.372967 7.816780 5.898671 21 H 4.525853 5.473053 5.756221 4.541063 2.369784 22 H 2.151412 2.501508 4.192544 4.795435 4.645856 23 Br 2.790977 3.077631 4.576946 5.082112 4.952108 11 12 13 14 15 11 H 0.000000 12 H 1.759289 0.000000 13 H 1.760786 1.771353 0.000000 14 N 3.915225 2.846840 2.881687 0.000000 15 C 5.321566 4.084764 4.208108 1.431771 0.000000 16 O 6.136260 5.018848 5.164936 2.302846 1.204553 17 C 5.916454 4.479560 4.617393 2.444264 1.498458 18 H 5.872376 4.592674 4.355972 2.721278 2.134109 19 H 5.647517 4.037873 4.507810 2.702432 2.143020 20 H 6.977012 5.517927 5.695475 3.363867 2.117889 21 H 3.452777 2.207684 2.248124 1.013763 2.067161 22 H 5.469076 4.829773 5.005350 2.679030 2.746264 23 Br 5.700287 5.552376 4.871921 3.358546 3.643555 16 17 18 19 20 16 O 0.000000 17 C 2.406404 0.000000 18 H 3.097762 1.092920 0.000000 19 H 3.121545 1.092265 1.765034 0.000000 20 H 2.551724 1.086061 1.781977 1.782118 0.000000 21 H 3.152850 2.479878 2.547873 2.447360 3.539741 22 H 2.171054 4.235803 4.798153 4.707696 4.647182 23 Br 3.350943 4.929599 4.962789 5.681935 5.416828 21 22 23 21 H 0.000000 22 H 3.664704 0.000000 23 Br 4.175406 2.495580 0.000000 Stoichiometry C9H11BrNO(1+) Framework group C1[X(C9H11BrNO)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559429 -0.436288 0.771412 2 6 0 -0.028742 0.816310 0.151657 3 6 0 -0.916403 1.847886 -0.235596 4 6 0 -2.241639 1.710555 0.115545 5 6 0 -2.781122 0.597899 0.829932 6 6 0 -1.985288 -0.438667 1.145667 7 1 0 -2.351148 -1.314715 1.663413 8 1 0 -3.829199 0.601076 1.095244 9 1 0 -2.920167 2.511484 -0.154379 10 6 0 -0.419914 3.073128 -0.953384 11 1 0 -1.249694 3.740812 -1.175493 12 1 0 0.298588 3.632307 -0.347152 13 1 0 0.061152 2.815843 -1.901082 14 7 0 1.286971 0.979190 -0.049545 15 6 0 2.391289 0.215595 0.447821 16 8 0 2.223602 -0.759246 1.135219 17 6 0 3.720659 0.766316 0.029660 18 1 0 3.803377 0.751173 -1.060020 19 1 0 3.828513 1.802651 0.357409 20 1 0 4.508343 0.158855 0.465635 21 1 0 1.552090 1.825358 -0.540896 22 1 0 0.094749 -0.800644 1.559181 23 35 0 -0.390591 -1.869170 -0.643231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7528130 0.6659246 0.4179866 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 442 symmetry adapted cartesian basis functions of A symmetry. There are 416 symmetry adapted basis functions of A symmetry. 416 basis functions, 650 primitive gaussians, 442 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1004.8023087095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 416 RedAO= T EigKep= 1.20D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 9.39D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385006/Gau-130856.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. Inv3: Mode=1 IEnd= 10659675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 1510 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1447 219. Error on total polarization charges = 0.01352 SCF Done: E(RB3LYP) = -3053.66192004 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 415 NBasis= 416 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 415 NOA= 57 NOB= 57 NVA= 358 NVB= 358 **** Warning!!: The largest alpha MO coefficient is 0.12967000D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.83D-14 1.39D-09 XBig12= 2.85D+02 1.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.83D-14 1.39D-09 XBig12= 4.52D+01 1.08D+00. 69 vectors produced by pass 2 Test12= 2.83D-14 1.39D-09 XBig12= 7.12D-01 1.21D-01. 69 vectors produced by pass 3 Test12= 2.83D-14 1.39D-09 XBig12= 5.78D-03 6.85D-03. 69 vectors produced by pass 4 Test12= 2.83D-14 1.39D-09 XBig12= 1.78D-05 4.17D-04. 63 vectors produced by pass 5 Test12= 2.83D-14 1.39D-09 XBig12= 3.13D-08 1.67D-05. 18 vectors produced by pass 6 Test12= 2.83D-14 1.39D-09 XBig12= 5.59D-11 5.82D-07. 3 vectors produced by pass 7 Test12= 2.83D-14 1.39D-09 XBig12= 7.92D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 72 vectors. Isotropic polarizability for W= 0.000000 195.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.85032 -62.50422 -56.32473 -56.31986 -56.31979 Alpha occ. eigenvalues -- -19.15867 -14.42371 -10.33754 -10.31701 -10.28486 Alpha occ. eigenvalues -- -10.24895 -10.23942 -10.23760 -10.21882 -10.19841 Alpha occ. eigenvalues -- -10.19625 -8.72217 -6.55507 -6.53970 -6.53941 Alpha occ. eigenvalues -- -2.66484 -2.66066 -2.66042 -2.64823 -2.64822 Alpha occ. eigenvalues -- -1.11205 -1.02129 -0.91703 -0.85374 -0.82570 Alpha occ. eigenvalues -- -0.79047 -0.75725 -0.73510 -0.69479 -0.65515 Alpha occ. eigenvalues -- -0.62618 -0.59503 -0.53990 -0.53752 -0.51567 Alpha occ. eigenvalues -- -0.50397 -0.49197 -0.47530 -0.46881 -0.45929 Alpha occ. eigenvalues -- -0.44562 -0.43456 -0.42977 -0.41584 -0.40680 Alpha occ. eigenvalues -- -0.39811 -0.38520 -0.36594 -0.32473 -0.31782 Alpha occ. eigenvalues -- -0.31503 -0.28192 Alpha virt. eigenvalues -- -0.16582 -0.06503 -0.05001 -0.01740 -0.00941 Alpha virt. eigenvalues -- 0.00559 0.01306 0.02598 0.03244 0.03642 Alpha virt. eigenvalues -- 0.04105 0.04437 0.04761 0.05155 0.05658 Alpha virt. eigenvalues -- 0.06555 0.06831 0.07037 0.07724 0.07833 Alpha virt. eigenvalues -- 0.08284 0.08920 0.09416 0.09737 0.10430 Alpha virt. eigenvalues -- 0.11279 0.12166 0.12634 0.12972 0.13286 Alpha virt. eigenvalues -- 0.14032 0.14511 0.14644 0.14904 0.15552 Alpha virt. eigenvalues -- 0.15972 0.16316 0.17019 0.17352 0.18420 Alpha virt. eigenvalues -- 0.18454 0.18614 0.18966 0.20023 0.20457 Alpha virt. eigenvalues -- 0.21213 0.21295 0.21727 0.22109 0.22393 Alpha virt. eigenvalues -- 0.22760 0.23006 0.24030 0.24573 0.25520 Alpha virt. eigenvalues -- 0.26336 0.26369 0.26669 0.27009 0.27707 Alpha virt. eigenvalues -- 0.28578 0.28970 0.29600 0.30725 0.31284 Alpha virt. eigenvalues -- 0.31554 0.32143 0.33156 0.33724 0.34343 Alpha virt. eigenvalues -- 0.34690 0.36055 0.37982 0.39092 0.40155 Alpha virt. eigenvalues -- 0.40731 0.41853 0.42367 0.43117 0.44154 Alpha virt. eigenvalues -- 0.44747 0.45883 0.47287 0.47511 0.48162 Alpha virt. eigenvalues -- 0.49275 0.50059 0.50300 0.50803 0.51548 Alpha virt. eigenvalues -- 0.52928 0.53191 0.53774 0.55274 0.55866 Alpha virt. eigenvalues -- 0.56588 0.57334 0.57969 0.58419 0.59257 Alpha virt. eigenvalues -- 0.59937 0.61710 0.62279 0.62975 0.63226 Alpha virt. eigenvalues -- 0.64367 0.64816 0.65461 0.66120 0.67189 Alpha virt. eigenvalues -- 0.68077 0.68153 0.68766 0.70009 0.70603 Alpha virt. eigenvalues -- 0.71440 0.72922 0.73953 0.74837 0.75436 Alpha virt. eigenvalues -- 0.76144 0.77214 0.78818 0.79557 0.79907 Alpha virt. eigenvalues -- 0.81142 0.81369 0.82639 0.83312 0.84348 Alpha virt. eigenvalues -- 0.85521 0.86136 0.87402 0.90804 0.93616 Alpha virt. eigenvalues -- 0.96253 0.97128 0.97596 0.98109 0.99984 Alpha virt. eigenvalues -- 1.01700 1.02892 1.07049 1.07195 1.07830 Alpha virt. eigenvalues -- 1.08322 1.10598 1.11239 1.13061 1.13525 Alpha virt. eigenvalues -- 1.14371 1.14618 1.16229 1.16733 1.18573 Alpha virt. eigenvalues -- 1.20262 1.23455 1.24297 1.24732 1.25948 Alpha virt. eigenvalues -- 1.26171 1.27678 1.28583 1.29394 1.29924 Alpha virt. eigenvalues -- 1.32303 1.33323 1.34656 1.35696 1.39982 Alpha virt. eigenvalues -- 1.41134 1.41999 1.42476 1.43631 1.45489 Alpha virt. eigenvalues -- 1.49579 1.52042 1.53079 1.54090 1.56315 Alpha virt. eigenvalues -- 1.57695 1.61279 1.62477 1.63983 1.67601 Alpha virt. eigenvalues -- 1.67722 1.69183 1.75395 1.76454 1.77362 Alpha virt. eigenvalues -- 1.78992 1.79812 1.83695 1.84294 1.86006 Alpha virt. eigenvalues -- 1.87164 1.88297 1.89678 1.92429 1.93355 Alpha virt. eigenvalues -- 1.94449 1.96283 1.97486 2.00333 2.02330 Alpha virt. eigenvalues -- 2.03660 2.05706 2.07119 2.12714 2.13980 Alpha virt. eigenvalues -- 2.16330 2.17374 2.18245 2.19913 2.21524 Alpha virt. eigenvalues -- 2.23194 2.24368 2.27255 2.28777 2.30551 Alpha virt. eigenvalues -- 2.32070 2.33962 2.35350 2.36240 2.37502 Alpha virt. eigenvalues -- 2.40340 2.46840 2.51331 2.53986 2.56435 Alpha virt. eigenvalues -- 2.61033 2.62027 2.64139 2.65229 2.66229 Alpha virt. eigenvalues -- 2.67662 2.68486 2.72189 2.73848 2.76173 Alpha virt. eigenvalues -- 2.77509 2.80676 2.83449 2.84121 2.87443 Alpha virt. eigenvalues -- 2.88649 2.90308 2.92250 2.94411 2.95991 Alpha virt. eigenvalues -- 3.02307 3.05381 3.07720 3.10032 3.11177 Alpha virt. eigenvalues -- 3.13781 3.15951 3.16653 3.19672 3.20373 Alpha virt. eigenvalues -- 3.22194 3.23475 3.24789 3.26887 3.28726 Alpha virt. eigenvalues -- 3.29480 3.33103 3.34189 3.34988 3.37619 Alpha virt. eigenvalues -- 3.39091 3.40170 3.41630 3.43532 3.44632 Alpha virt. eigenvalues -- 3.46438 3.46906 3.47273 3.48490 3.49892 Alpha virt. eigenvalues -- 3.51292 3.53733 3.54259 3.55522 3.56949 Alpha virt. eigenvalues -- 3.59095 3.61036 3.63079 3.64811 3.65932 Alpha virt. eigenvalues -- 3.68704 3.71115 3.73081 3.74914 3.76379 Alpha virt. eigenvalues -- 3.77603 3.79342 3.83312 3.83664 3.89862 Alpha virt. eigenvalues -- 3.90993 3.93411 3.96178 3.98867 4.02759 Alpha virt. eigenvalues -- 4.12623 4.15598 4.18102 4.19608 4.26986 Alpha virt. eigenvalues -- 4.27970 4.34973 4.35317 4.47223 4.55299 Alpha virt. eigenvalues -- 4.72654 4.74675 4.94394 4.98096 5.02291 Alpha virt. eigenvalues -- 5.06114 5.07866 5.10325 5.33090 5.41882 Alpha virt. eigenvalues -- 5.51968 5.65898 6.06538 6.22312 6.23498 Alpha virt. eigenvalues -- 6.31347 6.33600 6.38387 6.80144 6.87192 Alpha virt. eigenvalues -- 6.90418 7.02444 7.20853 7.26827 7.58608 Alpha virt. eigenvalues -- 7.65164 7.77233 23.66883 23.85597 23.90442 Alpha virt. eigenvalues -- 23.94993 23.97175 24.02650 24.06602 24.17317 Alpha virt. eigenvalues -- 24.20367 35.64931 48.10556 49.99079 289.78747 Alpha virt. eigenvalues -- 289.84776 289.990571020.95021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.008830 0.401617 -2.965742 -1.338456 0.073179 -0.998400 2 C 0.401617 10.102536 -0.756987 -2.398786 -0.043068 -1.208249 3 C -2.965742 -0.756987 8.713533 1.374518 -0.287117 0.331036 4 C -1.338456 -2.398786 1.374518 8.077113 0.122531 0.294592 5 C 0.073179 -0.043068 -0.287117 0.122531 5.649269 0.344231 6 C -0.998400 -1.208249 0.331036 0.294592 0.344231 7.131887 7 H -0.040843 0.004724 0.000045 0.014728 -0.031877 0.407117 8 H 0.003226 0.002446 -0.000749 -0.036555 0.423160 -0.040562 9 H 0.014597 0.024410 -0.049542 0.356533 -0.020699 0.010152 10 C -0.254183 -0.275090 -0.044308 -0.260261 -0.125193 0.162335 11 H 0.012420 0.091130 -0.059752 -0.086074 0.019722 -0.005583 12 H 0.009061 -0.031721 -0.016024 0.004826 -0.009716 0.008342 13 H -0.017233 -0.059695 0.001952 0.035521 0.002088 -0.003633 14 N 0.185718 -0.196307 -0.102598 0.052405 0.005519 -0.001697 15 C 0.272567 0.028915 -0.266105 -0.038106 0.005426 -0.177031 16 O 0.057879 -0.153891 0.002799 0.005924 0.003980 0.022643 17 C -0.209871 0.021265 0.140546 0.041124 0.002175 -0.057270 18 H 0.007076 -0.007483 -0.004318 -0.000410 0.000035 0.000166 19 H 0.006650 0.001536 -0.006231 -0.000602 0.000085 -0.000353 20 H -0.000095 0.001142 0.001516 -0.000047 -0.000009 0.000591 21 H -0.011571 -0.118817 0.079530 0.019720 0.002812 -0.000798 22 H 0.411424 0.007069 -0.006327 -0.010074 0.005305 -0.070295 23 Br -0.048974 -0.140393 0.098149 0.079996 0.037121 0.093496 7 8 9 10 11 12 1 C -0.040843 0.003226 0.014597 -0.254183 0.012420 0.009061 2 C 0.004724 0.002446 0.024410 -0.275090 0.091130 -0.031721 3 C 0.000045 -0.000749 -0.049542 -0.044308 -0.059752 -0.016024 4 C 0.014728 -0.036555 0.356533 -0.260261 -0.086074 0.004826 5 C -0.031877 0.423160 -0.020699 -0.125193 0.019722 -0.009716 6 C 0.407117 -0.040562 0.010152 0.162335 -0.005583 0.008342 7 H 0.495768 -0.005272 -0.000274 -0.000981 -0.000000 -0.000001 8 H -0.005272 0.516111 -0.004317 0.001840 -0.000060 0.000010 9 H -0.000274 -0.004317 0.507952 0.005093 0.004985 0.000218 10 C -0.000981 0.001840 0.005093 6.259036 0.394826 0.400516 11 H -0.000000 -0.000060 0.004985 0.394826 0.499681 -0.014322 12 H -0.000001 0.000010 0.000218 0.400516 -0.014322 0.512462 13 H -0.000002 0.000007 0.000227 0.395113 -0.014683 -0.038169 14 N 0.000212 0.000257 -0.000371 0.029784 -0.001249 -0.000977 15 C 0.000633 -0.000069 0.000115 -0.016351 -0.000030 0.001780 16 O 0.000061 0.000011 -0.000009 -0.001119 0.000015 -0.000201 17 C 0.000067 -0.000010 -0.000004 -0.028133 0.000414 -0.004515 18 H -0.000000 0.000000 0.000000 -0.000918 -0.000001 0.000042 19 H -0.000000 -0.000000 0.000000 -0.001732 -0.000003 -0.000054 20 H -0.000000 -0.000000 0.000000 0.000405 -0.000000 -0.000004 21 H 0.000015 0.000001 -0.000046 -0.011675 0.000158 0.000084 22 H -0.004602 -0.000229 0.000050 -0.000581 0.000007 -0.000018 23 Br -0.002821 -0.000871 -0.000316 -0.012054 0.000066 -0.000746 13 14 15 16 17 18 1 C -0.017233 0.185718 0.272567 0.057879 -0.209871 0.007076 2 C -0.059695 -0.196307 0.028915 -0.153891 0.021265 -0.007483 3 C 0.001952 -0.102598 -0.266105 0.002799 0.140546 -0.004318 4 C 0.035521 0.052405 -0.038106 0.005924 0.041124 -0.000410 5 C 0.002088 0.005519 0.005426 0.003980 0.002175 0.000035 6 C -0.003633 -0.001697 -0.177031 0.022643 -0.057270 0.000166 7 H -0.000002 0.000212 0.000633 0.000061 0.000067 -0.000000 8 H 0.000007 0.000257 -0.000069 0.000011 -0.000010 0.000000 9 H 0.000227 -0.000371 0.000115 -0.000009 -0.000004 0.000000 10 C 0.395113 0.029784 -0.016351 -0.001119 -0.028133 -0.000918 11 H -0.014683 -0.001249 -0.000030 0.000015 0.000414 -0.000001 12 H -0.038169 -0.000977 0.001780 -0.000201 -0.004515 0.000042 13 H 0.506410 0.006665 0.001785 0.000082 0.001902 -0.000017 14 N 0.006665 6.606192 0.379579 -0.029914 -0.095375 0.007973 15 C 0.001785 0.379579 5.140987 0.387856 -0.264352 -0.017987 16 O 0.000082 -0.029914 0.387856 8.120618 0.012854 -0.000107 17 C 0.001902 -0.095375 -0.264352 0.012854 5.858190 0.385922 18 H -0.000017 0.007973 -0.017987 -0.000107 0.385922 0.487519 19 H 0.000046 -0.001080 -0.007372 -0.000325 0.375428 -0.024680 20 H -0.000001 0.004526 -0.074961 0.004547 0.445945 -0.019353 21 H -0.000884 0.376599 -0.037112 0.005147 0.024498 0.000200 22 H 0.000013 -0.015182 0.018350 0.003265 0.013669 -0.000001 23 Br 0.000904 0.012940 0.023961 -0.009163 -0.001402 0.000869 19 20 21 22 23 1 C 0.006650 -0.000095 -0.011571 0.411424 -0.048974 2 C 0.001536 0.001142 -0.118817 0.007069 -0.140393 3 C -0.006231 0.001516 0.079530 -0.006327 0.098149 4 C -0.000602 -0.000047 0.019720 -0.010074 0.079996 5 C 0.000085 -0.000009 0.002812 0.005305 0.037121 6 C -0.000353 0.000591 -0.000798 -0.070295 0.093496 7 H -0.000000 -0.000000 0.000015 -0.004602 -0.002821 8 H -0.000000 -0.000000 0.000001 -0.000229 -0.000871 9 H 0.000000 0.000000 -0.000046 0.000050 -0.000316 10 C -0.001732 0.000405 -0.011675 -0.000581 -0.012054 11 H -0.000003 -0.000000 0.000158 0.000007 0.000066 12 H -0.000054 -0.000004 0.000084 -0.000018 -0.000746 13 H 0.000046 -0.000001 -0.000884 0.000013 0.000904 14 N -0.001080 0.004526 0.376599 -0.015182 0.012940 15 C -0.007372 -0.074961 -0.037112 0.018350 0.023961 16 O -0.000325 0.004547 0.005147 0.003265 -0.009163 17 C 0.375428 0.445945 0.024498 0.013669 -0.001402 18 H -0.024680 -0.019353 0.000200 -0.000001 0.000869 19 H 0.494492 -0.018960 0.002081 -0.000050 -0.000336 20 H -0.018960 0.486993 -0.000537 0.000042 -0.000428 21 H 0.002081 -0.000537 0.350230 -0.000436 -0.001248 22 H -0.000050 0.000042 -0.000436 0.467768 -0.039114 23 Br -0.000336 -0.000428 -0.001248 -0.039114 34.879912 Mulliken charges: 1 1 C 0.421122 2 C 0.703696 3 C -0.177824 4 C -0.310159 5 C -0.178961 6 C -0.242719 7 H 0.163306 8 H 0.141626 9 H 0.151250 10 C -0.616368 11 H 0.158332 12 H 0.179130 13 H 0.181604 14 N -0.223617 15 C 0.637521 16 O -0.432949 17 C -0.663067 18 H 0.185473 19 H 0.181461 20 H 0.168689 21 H 0.322051 22 H 0.219948 23 Br 0.030455 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.641070 2 C 0.703696 3 C -0.177824 4 C -0.158910 5 C -0.037335 6 C -0.079413 10 C -0.097302 14 N 0.098434 15 C 0.637521 16 O -0.432949 17 C -0.127443 23 Br 0.030455 APT charges: 1 1 C 0.030402 2 C 1.158697 3 C -0.581436 4 C 0.650030 5 C -0.241400 6 C 0.038723 7 H 0.103433 8 H 0.091957 9 H 0.088385 10 C 0.026447 11 H 0.029410 12 H 0.012385 13 H 0.010556 14 N -1.474929 15 C 1.666881 16 O -0.915833 17 C -0.193418 18 H 0.048142 19 H 0.055586 20 H 0.040023 21 H 0.308503 22 H 0.184270 23 Br -0.136815 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.214671 2 C 1.158697 3 C -0.581436 4 C 0.738415 5 C -0.149442 6 C 0.142156 10 C 0.078798 14 N -1.166426 15 C 1.666881 16 O -0.915833 17 C -0.049667 23 Br -0.136815 Electronic spatial extent (au): = 2703.8666 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8695 Y= 8.1833 Z= -0.1512 Tot= 8.2308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6615 YY= -63.6624 ZZ= -78.2660 XY= 4.2259 XZ= -8.3010 YZ= -3.3791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.5351 YY= 0.5342 ZZ= -14.0694 XY= 4.2259 XZ= -8.3010 YZ= -3.3791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3588 YYY= -11.3712 ZZZ= -19.4039 XYY= -11.0494 XXY= 26.6711 XXZ= -1.5364 XZZ= -5.4400 YZZ= -19.3819 YYZ= -20.0378 XYZ= 8.4863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1364.2279 YYYY= -1113.9491 ZZZZ= -335.0354 XXXY= 33.2776 XXXZ= -47.7954 YYYX= 3.1910 YYYZ= 13.1617 ZZZX= -0.8816 ZZZY= 23.4891 XXYY= -436.3759 XXZZ= -344.8623 YYZZ= -246.3451 XXYZ= 8.0975 YYXZ= 4.3608 ZZXY= 23.0016 N-N= 1.004802308710D+03 E-N=-9.259771159734D+03 KE= 3.048769656803D+03 Exact polarizability: 245.633 -9.685 203.464 -13.813 -13.861 136.130 Approx polarizability: 279.340 -14.928 239.377 -16.585 -15.893 167.527 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -0.0094 0.0095 0.0104 10.2677 11.3232 19.2049 Low frequencies --- 54.6838 73.8928 99.2246 Diagonal vibrational polarizability: 85.7847917 49.6963070 57.6621637 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 -- 54.0710 73.8362 99.1945 Red. masses -- 4.0197 6.2070 7.4603 Frc consts -- 0.0069 0.0199 0.0432 IR Inten -- 4.5816 9.2353 1.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.02 0.03 -0.04 0.06 -0.02 0.03 0.13 2 6 0.04 -0.03 -0.02 0.02 -0.04 0.04 -0.02 0.02 0.12 3 6 0.02 -0.06 -0.06 -0.01 -0.09 -0.03 -0.05 -0.05 -0.02 4 6 0.04 -0.04 0.01 0.00 -0.09 0.02 -0.07 -0.09 -0.10 5 6 0.07 0.01 0.10 0.04 -0.05 0.11 -0.05 -0.06 -0.03 6 6 0.07 0.01 0.10 0.05 -0.04 0.11 -0.03 -0.01 0.08 7 1 0.09 0.03 0.14 0.07 -0.03 0.15 -0.02 0.01 0.10 8 1 0.08 0.03 0.15 0.05 -0.04 0.15 -0.07 -0.08 -0.09 9 1 0.02 -0.05 -0.01 -0.01 -0.11 -0.01 -0.10 -0.17 -0.24 10 6 -0.01 -0.10 -0.15 -0.05 -0.16 -0.16 -0.08 -0.13 -0.17 11 1 -0.02 -0.13 -0.18 -0.06 -0.17 -0.17 -0.09 -0.18 -0.27 12 1 -0.00 -0.05 -0.20 -0.01 -0.11 -0.26 -0.10 -0.03 -0.23 13 1 -0.02 -0.16 -0.14 -0.11 -0.25 -0.17 -0.05 -0.25 -0.13 14 7 0.04 -0.00 0.00 0.02 -0.04 0.03 -0.02 0.04 0.17 15 6 0.05 0.04 0.03 0.02 0.01 0.12 -0.04 -0.13 -0.04 16 8 0.06 -0.06 -0.11 0.04 0.16 0.34 -0.06 -0.26 -0.24 17 6 0.05 0.21 0.25 0.01 -0.14 -0.10 -0.03 -0.15 -0.02 18 1 0.18 0.37 0.26 -0.07 -0.42 -0.11 -0.09 0.03 -0.03 19 1 -0.08 0.18 0.41 0.08 -0.06 -0.37 0.06 -0.21 0.15 20 1 0.05 0.22 0.26 0.02 -0.06 -0.01 -0.04 -0.28 -0.18 21 1 0.02 0.02 0.03 0.01 -0.10 -0.07 -0.00 0.05 0.20 22 1 0.10 -0.05 -0.04 0.07 -0.09 0.00 -0.03 0.01 0.13 23 35 -0.08 0.00 -0.03 -0.03 0.09 -0.09 0.08 0.15 0.03 4 5 6 A A A Frequencies -- 115.1939 145.9148 174.4170 Red. masses -- 4.8184 1.0604 2.9386 Frc consts -- 0.0377 0.0133 0.0527 IR Inten -- 1.9744 0.0651 3.7348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.08 -0.00 -0.00 -0.00 -0.09 -0.05 0.00 2 6 -0.05 0.00 -0.08 -0.00 -0.00 0.00 -0.04 -0.03 0.08 3 6 -0.04 0.04 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.02 4 6 0.01 0.14 0.20 0.00 0.00 0.00 0.02 0.10 0.06 5 6 0.03 0.14 0.22 0.00 0.00 0.00 -0.03 0.11 0.05 6 6 -0.02 0.03 0.01 -0.00 0.00 -0.00 -0.11 0.02 -0.04 7 1 -0.03 0.01 -0.04 -0.01 -0.00 -0.01 -0.19 0.01 -0.12 8 1 0.06 0.20 0.37 0.00 0.01 0.00 -0.03 0.17 0.07 9 1 0.03 0.20 0.34 0.00 0.01 0.00 0.06 0.14 0.07 10 6 -0.07 -0.02 -0.14 0.00 -0.01 -0.01 0.11 -0.10 -0.07 11 1 -0.06 0.05 0.01 0.01 -0.00 -0.00 0.11 -0.21 -0.43 12 1 0.10 -0.06 -0.31 0.01 -0.01 -0.02 -0.12 0.08 0.03 13 1 -0.29 -0.11 -0.23 -0.00 -0.01 -0.01 0.39 -0.23 0.12 14 7 -0.05 -0.05 -0.12 -0.00 -0.01 -0.00 -0.04 0.02 0.16 15 6 -0.10 -0.05 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.03 16 8 -0.17 -0.03 0.01 0.01 0.03 0.04 0.10 -0.02 -0.01 17 6 -0.05 -0.07 0.12 -0.00 -0.00 -0.02 -0.06 0.11 -0.11 18 1 0.05 -0.05 0.13 -0.20 0.56 -0.04 -0.17 0.04 -0.11 19 1 -0.06 -0.08 0.15 0.18 -0.19 0.51 -0.11 0.14 -0.18 20 1 -0.10 -0.09 0.19 -0.00 -0.32 -0.46 0.03 0.20 -0.15 21 1 -0.01 -0.05 -0.10 0.00 -0.01 -0.01 -0.08 0.06 0.19 22 1 -0.04 0.05 -0.06 -0.00 -0.00 -0.00 -0.15 -0.08 0.04 23 35 0.10 -0.02 -0.03 -0.00 -0.00 -0.00 0.02 -0.03 -0.02 7 8 9 A A A Frequencies -- 188.9298 194.1481 256.4781 Red. masses -- 2.2586 1.7602 2.7821 Frc consts -- 0.0475 0.0391 0.1078 IR Inten -- 9.0136 0.8108 6.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.05 -0.01 -0.01 0.02 -0.02 -0.00 0.02 2 6 0.02 0.07 -0.01 -0.02 -0.05 -0.04 -0.04 -0.02 -0.01 3 6 -0.02 0.03 -0.04 -0.00 -0.03 -0.02 -0.02 -0.03 -0.10 4 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.02 -0.03 -0.04 -0.17 5 6 0.05 0.01 0.06 0.00 0.00 0.02 0.03 0.07 0.08 6 6 0.08 0.02 0.03 -0.00 0.01 0.06 0.03 0.11 0.19 7 1 0.12 0.01 0.05 0.01 0.04 0.12 0.05 0.23 0.41 8 1 0.07 -0.00 0.12 0.00 0.02 0.04 0.06 0.16 0.21 9 1 -0.05 -0.05 -0.04 -0.00 -0.03 -0.04 -0.06 -0.12 -0.30 10 6 -0.07 0.06 -0.02 0.05 -0.01 0.07 0.08 0.04 0.08 11 1 -0.17 -0.18 -0.40 0.01 -0.21 -0.38 0.17 0.25 0.37 12 1 -0.44 0.31 0.18 -0.34 0.19 0.35 0.25 -0.23 0.11 13 1 0.34 0.09 0.18 0.54 0.03 0.31 -0.10 0.18 -0.05 14 7 0.03 0.14 0.10 -0.03 -0.10 -0.13 -0.04 0.01 0.07 15 6 -0.01 0.03 0.03 -0.03 -0.03 -0.04 -0.05 -0.00 0.03 16 8 -0.08 0.01 -0.02 -0.03 0.01 0.02 -0.02 -0.02 0.01 17 6 0.04 -0.10 0.01 -0.03 0.02 0.03 -0.09 0.03 -0.03 18 1 0.01 -0.11 0.01 0.02 0.06 0.03 -0.15 0.03 -0.04 19 1 0.16 -0.11 0.01 -0.09 0.02 0.06 -0.10 0.04 -0.05 20 1 -0.03 -0.20 -0.01 -0.03 0.04 0.05 -0.03 0.07 -0.08 21 1 0.04 0.17 0.16 -0.04 -0.12 -0.18 -0.03 0.00 0.06 22 1 0.08 0.03 -0.07 0.01 0.00 0.02 0.05 -0.01 -0.04 23 35 -0.01 -0.05 -0.02 0.02 0.03 0.00 0.03 -0.03 -0.03 10 11 12 A A A Frequencies -- 290.3084 340.3307 354.7212 Red. masses -- 4.7191 3.8294 4.2808 Frc consts -- 0.2343 0.2613 0.3174 IR Inten -- 0.8833 4.4816 1.9507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.05 -0.10 -0.01 0.07 0.04 0.06 0.11 2 6 -0.01 0.00 -0.06 0.01 -0.02 0.09 0.02 0.12 0.19 3 6 -0.04 0.02 -0.08 -0.03 -0.05 0.09 0.06 0.20 0.27 4 6 -0.04 0.02 -0.04 -0.08 -0.01 -0.05 -0.00 0.03 -0.05 5 6 -0.06 0.09 0.03 -0.14 0.08 0.03 0.01 -0.02 -0.11 6 6 -0.07 0.07 0.01 -0.14 0.08 0.07 0.05 0.08 0.11 7 1 -0.07 0.10 0.06 -0.15 0.13 0.15 0.05 0.14 0.22 8 1 -0.04 0.15 0.09 -0.14 0.13 0.04 -0.03 -0.11 -0.27 9 1 -0.02 0.03 -0.06 -0.03 -0.03 -0.22 -0.08 -0.11 -0.29 10 6 -0.27 0.16 -0.01 -0.02 -0.09 0.05 -0.04 0.05 -0.08 11 1 -0.43 -0.02 0.04 0.01 -0.07 0.05 -0.12 -0.11 -0.27 12 1 -0.40 0.27 0.04 0.02 -0.10 0.02 -0.04 0.31 -0.33 13 1 -0.20 0.35 -0.02 -0.05 -0.14 0.05 -0.10 -0.25 -0.03 14 7 0.03 -0.13 0.02 0.02 0.04 -0.06 -0.01 -0.08 -0.08 15 6 0.12 -0.13 0.06 0.09 0.10 -0.09 -0.03 -0.07 -0.02 16 8 0.27 -0.13 0.08 0.02 0.13 -0.08 -0.02 -0.03 0.04 17 6 0.07 -0.01 0.01 0.24 -0.09 0.06 -0.08 0.04 -0.00 18 1 0.04 0.01 0.01 0.44 -0.09 0.08 -0.06 0.06 0.00 19 1 -0.01 -0.00 0.02 0.40 -0.12 0.10 -0.21 0.05 0.01 20 1 0.13 0.05 -0.01 0.02 -0.27 0.20 -0.01 0.14 0.01 21 1 0.09 -0.15 0.01 -0.07 0.04 -0.11 0.02 -0.10 -0.10 22 1 -0.08 0.05 -0.03 -0.16 -0.08 0.08 0.08 -0.04 0.04 23 35 0.01 -0.00 -0.00 0.01 -0.02 -0.03 0.01 -0.05 -0.04 13 14 15 A A A Frequencies -- 433.3335 458.1163 509.9789 Red. masses -- 3.4940 3.1290 4.7905 Frc consts -- 0.3866 0.3869 0.7341 IR Inten -- 0.4587 4.7411 2.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.12 0.03 0.06 0.19 -0.12 -0.13 0.07 2 6 -0.10 0.12 -0.07 -0.05 -0.04 -0.07 -0.12 -0.00 0.07 3 6 -0.16 0.12 0.03 -0.05 -0.03 -0.13 0.07 0.15 -0.08 4 6 -0.19 0.00 0.02 0.01 0.12 0.15 0.11 -0.05 -0.03 5 6 -0.05 -0.09 0.05 -0.04 -0.08 -0.18 0.12 -0.08 0.06 6 6 0.07 -0.01 -0.00 0.02 0.06 0.14 -0.10 -0.23 0.08 7 1 0.19 -0.05 0.03 0.01 0.13 0.25 -0.20 -0.22 0.03 8 1 -0.03 -0.20 0.12 -0.09 -0.17 -0.36 0.12 0.09 0.02 9 1 -0.29 -0.08 0.02 0.10 0.34 0.59 -0.04 -0.17 -0.03 10 6 0.15 -0.03 -0.02 0.01 0.02 -0.02 0.09 0.25 -0.14 11 1 0.39 0.20 -0.21 0.03 0.05 -0.01 0.05 0.22 -0.10 12 1 0.25 -0.19 0.01 -0.02 -0.05 0.08 0.09 0.27 -0.15 13 1 0.21 -0.30 0.08 0.06 0.10 -0.01 0.07 0.28 -0.16 14 7 -0.06 0.01 -0.02 -0.04 0.02 0.03 -0.13 -0.03 0.03 15 6 0.00 -0.03 0.00 -0.01 0.03 0.02 -0.04 0.05 -0.07 16 8 0.17 -0.04 0.03 0.04 -0.00 -0.02 0.08 0.07 -0.04 17 6 0.03 -0.06 0.04 0.01 -0.03 0.02 0.04 -0.05 0.04 18 1 0.11 -0.06 0.05 0.02 -0.05 0.02 0.24 -0.06 0.05 19 1 0.08 -0.07 0.06 0.10 -0.04 0.01 0.16 -0.08 0.08 20 1 -0.05 -0.12 0.10 -0.05 -0.10 0.02 -0.16 -0.20 0.18 21 1 0.04 0.01 0.03 -0.05 -0.05 -0.09 -0.19 -0.04 -0.02 22 1 0.11 0.16 -0.15 0.13 0.04 0.09 -0.05 -0.09 0.04 23 35 -0.00 -0.00 0.01 0.01 -0.02 -0.03 -0.00 0.01 0.01 16 17 18 A A A Frequencies -- 562.0353 569.1784 595.6993 Red. masses -- 4.7295 3.4011 2.7889 Frc consts -- 0.8802 0.6492 0.5831 IR Inten -- 8.5212 0.6038 8.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.12 0.07 0.05 0.16 0.23 0.02 0.05 0.09 2 6 -0.08 -0.07 0.09 0.04 0.12 0.13 0.00 0.03 0.04 3 6 -0.05 -0.05 0.02 -0.06 -0.05 -0.15 -0.01 0.00 -0.01 4 6 -0.04 0.15 -0.09 -0.05 -0.01 0.01 -0.02 -0.01 -0.02 5 6 0.20 0.14 -0.05 -0.01 0.03 0.12 0.01 0.03 0.05 6 6 0.16 0.06 -0.14 -0.02 -0.06 -0.12 -0.01 -0.03 -0.05 7 1 -0.06 0.07 -0.30 -0.06 -0.24 -0.46 -0.05 -0.09 -0.19 8 1 0.21 -0.02 -0.02 -0.03 -0.05 0.04 0.00 -0.01 0.01 9 1 -0.05 0.11 -0.19 -0.09 -0.08 -0.09 -0.05 -0.07 -0.12 10 6 -0.09 -0.10 0.07 0.02 0.02 -0.01 0.00 0.01 -0.00 11 1 -0.14 -0.13 0.14 0.10 0.14 0.06 0.02 0.03 0.00 12 1 -0.11 -0.07 0.07 -0.00 -0.17 0.19 -0.00 -0.02 0.03 13 1 -0.11 -0.01 0.04 0.12 0.19 -0.01 0.02 0.04 -0.00 14 7 -0.15 -0.01 0.01 0.04 0.02 0.00 -0.00 -0.06 -0.12 15 6 -0.11 0.04 -0.09 0.02 -0.10 -0.10 -0.00 0.18 0.26 16 8 0.15 0.05 -0.01 -0.03 0.00 0.05 0.02 -0.07 -0.09 17 6 -0.09 -0.09 0.06 0.01 0.02 -0.02 -0.01 0.00 0.03 18 1 0.17 -0.09 0.09 0.19 0.14 -0.00 -0.51 -0.26 -0.02 19 1 0.03 -0.13 0.13 -0.26 0.01 0.10 0.46 0.03 -0.25 20 1 -0.32 -0.26 0.25 0.07 0.16 0.08 -0.02 -0.22 -0.27 21 1 -0.19 0.00 0.00 0.07 -0.16 -0.28 -0.00 -0.10 -0.19 22 1 0.15 -0.12 0.08 -0.03 0.06 0.25 -0.00 0.00 0.09 23 35 -0.00 0.01 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 649.8114 713.2962 763.1807 Red. masses -- 5.0804 1.4095 2.8315 Frc consts -- 1.2639 0.4225 0.9717 IR Inten -- 144.5454 14.5152 64.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.18 0.03 0.02 0.03 0.09 -0.06 0.19 0.01 2 6 -0.08 -0.07 0.04 -0.01 -0.07 -0.12 -0.11 -0.06 -0.15 3 6 -0.15 0.07 -0.01 0.00 0.02 0.03 0.05 0.04 0.08 4 6 -0.16 0.16 -0.05 -0.00 0.00 -0.00 0.07 -0.05 -0.02 5 6 0.12 0.01 -0.04 0.00 0.02 0.05 0.08 0.02 0.03 6 6 0.08 -0.02 -0.02 -0.01 0.01 0.03 0.03 -0.00 -0.00 7 1 -0.07 0.06 0.00 -0.11 -0.16 -0.32 0.06 -0.14 -0.22 8 1 0.14 -0.13 0.07 -0.08 -0.12 -0.25 0.02 -0.02 -0.19 9 1 -0.25 0.12 0.02 -0.05 -0.10 -0.20 0.04 -0.12 -0.13 10 6 -0.01 0.05 -0.03 0.01 0.01 -0.00 -0.02 -0.06 0.06 11 1 0.08 0.14 -0.08 0.01 0.01 0.01 -0.07 -0.14 0.00 12 1 0.02 -0.02 0.01 0.01 0.04 -0.03 0.00 0.03 -0.06 13 1 0.03 -0.01 0.01 -0.01 -0.02 0.00 -0.08 -0.16 0.05 14 7 -0.05 -0.11 0.04 -0.01 -0.02 -0.04 -0.07 -0.06 0.16 15 6 0.16 -0.06 0.07 0.01 -0.01 -0.01 -0.02 0.02 -0.00 16 8 -0.21 -0.03 0.02 -0.00 0.01 0.01 -0.04 0.01 -0.01 17 6 0.28 0.11 -0.08 0.01 -0.00 -0.00 0.08 0.04 -0.03 18 1 0.08 0.12 -0.10 -0.01 0.00 -0.00 0.17 0.02 -0.03 19 1 0.15 0.14 -0.12 -0.00 0.00 -0.01 0.15 0.02 -0.01 20 1 0.48 0.26 -0.23 0.02 0.02 -0.00 0.00 -0.03 0.01 21 1 -0.10 -0.09 0.04 0.01 0.41 0.70 -0.09 -0.45 -0.51 22 1 0.06 -0.16 0.02 0.10 0.11 0.06 0.08 0.32 -0.04 23 35 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 22 23 24 A A A Frequencies -- 778.6113 793.7297 812.4048 Red. masses -- 2.3176 1.8837 4.2045 Frc consts -- 0.8278 0.6992 1.6350 IR Inten -- 92.5157 48.2988 48.5721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.15 -0.04 0.02 0.02 0.15 -0.11 -0.02 -0.01 2 6 -0.06 0.09 0.13 0.01 -0.06 -0.12 -0.01 0.13 -0.05 3 6 0.02 -0.03 -0.06 -0.00 0.04 0.07 -0.05 0.06 -0.02 4 6 0.08 -0.02 0.01 -0.03 -0.01 -0.06 0.07 0.08 -0.04 5 6 0.07 -0.03 -0.06 0.02 -0.01 -0.03 0.23 0.03 -0.06 6 6 0.03 -0.02 -0.04 -0.04 -0.08 -0.11 -0.11 -0.15 0.14 7 1 0.19 0.11 0.29 0.08 0.19 0.43 -0.36 -0.16 -0.03 8 1 0.15 0.19 0.23 0.18 0.29 0.60 0.16 0.16 -0.34 9 1 0.10 0.05 0.18 0.01 0.10 0.17 -0.05 -0.02 -0.04 10 6 -0.03 -0.08 0.03 0.00 0.01 0.02 -0.09 -0.16 0.10 11 1 -0.04 -0.07 0.10 0.00 -0.02 -0.08 0.03 -0.05 0.03 12 1 -0.06 -0.10 0.09 0.05 0.09 -0.11 -0.05 -0.28 0.16 13 1 -0.00 0.01 0.02 -0.05 -0.15 0.03 -0.03 -0.25 0.15 14 7 -0.08 -0.11 -0.04 0.02 0.06 -0.01 0.01 0.19 -0.12 15 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.05 -0.07 0.04 16 8 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.03 -0.06 0.04 17 6 0.06 0.03 -0.02 -0.01 -0.01 0.01 0.01 -0.03 0.02 18 1 0.08 -0.00 -0.02 -0.03 0.01 0.00 -0.13 0.03 0.00 19 1 0.12 0.02 -0.02 -0.06 -0.01 0.01 -0.16 0.00 -0.01 20 1 0.02 -0.01 0.01 0.02 0.03 -0.01 0.19 0.14 -0.09 21 1 -0.06 0.28 0.65 0.02 0.07 0.02 0.08 0.11 -0.23 22 1 -0.07 0.16 -0.04 -0.08 0.13 0.28 0.01 0.00 -0.10 23 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 26 27 A A A Frequencies -- 932.6253 976.3709 985.2714 Red. masses -- 4.7890 1.4441 1.8911 Frc consts -- 2.4542 0.8111 1.0817 IR Inten -- 55.7884 40.3372 130.1769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 -0.01 0.06 -0.02 0.00 -0.07 0.07 -0.02 2 6 0.11 -0.00 -0.02 -0.00 0.04 0.02 -0.01 -0.05 0.04 3 6 -0.05 0.04 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.01 4 6 -0.14 0.13 -0.05 -0.02 -0.06 -0.11 -0.03 -0.00 -0.08 5 6 0.11 -0.01 -0.03 -0.03 0.01 -0.00 0.02 -0.03 0.02 6 6 -0.04 -0.11 0.08 -0.02 0.01 0.07 0.05 0.02 0.03 7 1 -0.12 -0.12 0.02 -0.18 -0.20 -0.40 0.08 -0.15 -0.26 8 1 0.13 -0.03 0.04 0.01 0.18 0.16 0.04 -0.12 0.08 9 1 -0.23 0.10 0.06 0.16 0.31 0.55 0.05 0.20 0.31 10 6 -0.07 -0.02 0.01 0.00 0.01 0.05 0.05 0.02 0.02 11 1 0.10 0.15 -0.09 -0.02 -0.07 -0.10 -0.10 -0.16 0.02 12 1 0.01 -0.18 0.08 0.07 0.12 -0.15 0.02 0.21 -0.14 13 1 0.04 -0.14 0.10 -0.10 -0.21 0.05 -0.09 0.01 -0.06 14 7 0.27 -0.23 0.13 0.01 -0.01 -0.01 -0.04 0.00 -0.00 15 6 0.03 0.09 -0.07 -0.06 0.00 0.00 0.14 0.00 -0.01 16 8 -0.02 0.12 -0.08 -0.00 -0.03 0.02 0.01 0.07 -0.05 17 6 -0.16 -0.01 0.02 0.02 0.04 -0.04 -0.03 -0.12 0.08 18 1 -0.04 -0.09 0.03 0.17 0.00 -0.02 -0.40 0.03 0.05 19 1 0.02 -0.04 0.05 0.15 0.01 0.01 -0.42 -0.04 -0.02 20 1 -0.37 -0.19 0.13 -0.10 -0.06 0.05 0.31 0.18 -0.13 21 1 0.37 -0.20 0.25 0.09 -0.00 0.04 -0.24 0.04 -0.06 22 1 0.04 -0.02 -0.14 0.19 -0.06 -0.13 -0.08 -0.01 -0.05 23 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1004.3772 1014.7205 1034.9712 Red. masses -- 1.8227 1.3868 2.4022 Frc consts -- 1.0833 0.8413 1.5161 IR Inten -- 57.4898 24.3231 89.6796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.02 0.04 0.00 0.00 0.21 -0.01 -0.02 2 6 0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.03 0.05 0.00 3 6 0.05 -0.04 0.01 -0.00 0.02 0.01 0.01 0.04 -0.03 4 6 -0.08 0.15 -0.03 0.04 0.02 0.06 0.05 0.04 -0.04 5 6 -0.03 -0.04 0.00 -0.05 -0.05 -0.11 -0.11 0.04 0.06 6 6 -0.02 -0.09 0.05 0.00 0.03 0.06 -0.11 -0.12 -0.02 7 1 0.08 -0.15 0.03 -0.13 -0.18 -0.39 0.02 0.04 0.36 8 1 0.01 -0.07 0.19 0.13 0.38 0.59 -0.20 0.19 -0.25 9 1 -0.08 0.10 -0.23 -0.02 -0.17 -0.32 0.18 0.14 -0.09 10 6 0.11 -0.05 -0.01 -0.03 -0.01 -0.03 -0.02 -0.04 0.02 11 1 -0.30 -0.44 0.33 0.06 0.11 0.02 -0.01 -0.03 0.02 12 1 -0.14 0.30 -0.05 -0.04 -0.15 0.12 -0.02 -0.05 0.03 13 1 -0.08 0.40 -0.22 0.08 0.06 0.01 -0.01 -0.05 0.03 14 7 0.02 0.03 -0.02 -0.02 -0.01 0.01 -0.05 -0.06 0.04 15 6 -0.05 -0.00 0.01 0.02 -0.00 -0.01 0.06 0.00 -0.02 16 8 0.00 -0.04 0.02 -0.00 0.02 -0.01 -0.01 0.05 -0.03 17 6 0.02 0.03 -0.03 -0.00 -0.02 0.02 -0.00 -0.04 0.05 18 1 0.12 0.00 -0.02 -0.10 -0.01 0.01 -0.23 -0.02 0.03 19 1 0.11 0.01 0.01 -0.05 0.00 -0.02 -0.14 0.00 -0.05 20 1 -0.06 -0.03 0.03 0.07 0.03 -0.04 0.16 0.06 -0.09 21 1 0.02 0.02 -0.03 -0.04 -0.03 -0.03 -0.06 -0.07 0.03 22 1 0.14 0.02 -0.14 0.15 -0.00 -0.09 0.57 0.20 -0.22 23 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1060.6634 1076.0867 1095.8411 Red. masses -- 1.7652 1.5375 1.2419 Frc consts -- 1.1700 1.0490 0.8787 IR Inten -- 11.7922 2.0115 12.0587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.04 -0.08 -0.05 2 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.05 0.00 3 6 0.00 0.00 0.00 0.02 0.06 0.12 -0.00 0.02 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.07 -0.01 -0.01 0.01 5 6 -0.01 0.00 -0.00 0.01 0.01 0.02 0.00 -0.01 -0.01 6 6 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.02 0.04 7 1 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.12 -0.01 -0.09 8 1 -0.01 0.03 0.00 -0.01 -0.02 -0.05 0.00 0.02 -0.00 9 1 0.00 -0.01 -0.05 0.08 0.18 0.36 -0.07 -0.05 0.05 10 6 -0.01 -0.00 -0.00 -0.02 -0.06 -0.13 0.03 -0.03 0.02 11 1 0.01 0.02 -0.01 0.05 0.16 0.27 -0.09 -0.16 0.08 12 1 0.00 -0.02 0.01 -0.23 -0.35 0.40 -0.03 0.09 -0.03 13 1 0.01 -0.01 0.01 0.28 0.49 -0.11 -0.05 0.04 -0.04 14 7 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.01 -0.03 0.01 15 6 0.01 0.11 0.16 -0.00 0.00 0.00 0.02 0.01 0.01 16 8 -0.00 -0.02 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 17 6 -0.01 -0.10 -0.13 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 18 1 0.48 0.36 -0.08 0.00 0.00 -0.00 0.01 0.01 -0.00 19 1 -0.50 -0.18 0.33 -0.00 -0.00 0.00 -0.03 -0.01 0.02 20 1 0.00 0.24 0.32 0.00 0.00 0.00 -0.02 0.00 0.02 21 1 -0.03 0.00 0.02 -0.01 -0.00 -0.01 0.05 -0.05 -0.00 22 1 0.06 -0.04 -0.06 -0.01 0.07 0.04 -0.23 0.71 0.57 23 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 34 35 36 A A A Frequencies -- 1105.0579 1149.8494 1172.8943 Red. masses -- 1.6678 2.9179 2.3785 Frc consts -- 1.2000 2.2730 1.9278 IR Inten -- 163.0794 73.3390 768.3140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 -0.04 -0.10 0.09 0.04 0.04 -0.02 2 6 0.04 -0.05 0.03 -0.03 0.13 -0.10 0.04 -0.03 0.01 3 6 0.04 0.00 -0.01 0.04 0.22 -0.10 -0.06 -0.00 0.02 4 6 0.05 0.13 -0.08 0.08 0.00 -0.02 0.01 -0.03 0.01 5 6 -0.07 -0.06 0.05 -0.09 -0.06 0.06 0.02 0.01 -0.01 6 6 0.03 -0.04 0.04 0.06 0.06 -0.04 -0.03 0.00 -0.00 7 1 0.39 -0.26 -0.06 0.09 0.04 -0.07 0.02 -0.02 -0.00 8 1 -0.07 -0.20 0.10 -0.06 -0.31 0.18 -0.01 0.24 -0.11 9 1 0.34 0.33 -0.23 0.07 -0.00 -0.03 -0.09 -0.10 0.07 10 6 -0.08 0.02 0.01 0.01 -0.13 0.06 0.03 0.00 -0.01 11 1 0.15 0.25 -0.16 -0.19 -0.34 0.22 -0.02 -0.05 0.04 12 1 0.06 -0.19 0.04 -0.10 0.00 0.07 -0.02 0.09 -0.03 13 1 0.05 -0.19 0.13 -0.09 -0.01 -0.02 -0.02 0.07 -0.05 14 7 -0.04 0.02 -0.02 -0.02 -0.04 0.03 -0.07 0.03 -0.02 15 6 0.01 -0.02 0.01 0.07 -0.01 0.01 0.27 -0.07 0.04 16 8 -0.00 -0.01 0.01 -0.01 0.03 -0.02 -0.05 -0.01 0.01 17 6 -0.01 0.02 -0.02 -0.03 0.00 -0.00 -0.12 0.08 -0.05 18 1 0.08 -0.02 -0.01 0.00 -0.04 0.00 0.17 -0.20 -0.01 19 1 0.08 -0.00 0.02 0.01 -0.01 0.04 0.20 -0.04 0.17 20 1 -0.11 -0.06 0.05 -0.09 -0.05 0.04 -0.59 -0.34 0.23 21 1 -0.09 0.03 -0.04 0.15 -0.07 0.07 -0.30 0.07 -0.08 22 1 -0.22 0.18 0.24 -0.23 -0.59 0.00 0.02 -0.04 -0.06 23 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1202.1882 1300.3631 1308.7349 Red. masses -- 1.0884 2.3028 1.6897 Frc consts -- 0.9268 2.2942 1.7052 IR Inten -- 19.1979 124.9893 17.4051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.15 0.12 -0.08 0.02 0.00 0.00 2 6 0.01 -0.02 -0.01 0.18 -0.02 -0.04 -0.04 0.12 -0.07 3 6 -0.02 0.03 -0.01 -0.01 0.03 -0.01 -0.10 -0.11 0.08 4 6 -0.01 0.00 0.00 -0.00 0.03 -0.02 -0.02 -0.04 0.03 5 6 -0.02 0.03 -0.01 0.04 -0.05 0.01 0.03 0.02 -0.02 6 6 0.02 -0.02 0.02 -0.10 -0.01 0.05 0.03 -0.04 0.02 7 1 0.56 -0.28 -0.03 -0.41 0.10 0.02 -0.08 -0.01 0.00 8 1 -0.08 0.57 -0.28 0.05 -0.15 0.05 0.02 0.14 -0.08 9 1 -0.19 -0.11 0.10 -0.18 -0.08 0.08 0.63 0.37 -0.35 10 6 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 -0.02 11 1 -0.03 -0.04 0.03 0.02 0.02 -0.01 0.02 0.01 -0.01 12 1 -0.02 0.02 0.00 -0.01 0.02 -0.02 -0.02 0.12 -0.04 13 1 -0.01 0.02 -0.01 -0.00 0.02 -0.00 -0.02 0.12 -0.08 14 7 0.01 -0.01 0.01 -0.11 -0.04 0.03 -0.01 -0.03 0.02 15 6 -0.03 0.01 -0.00 -0.07 -0.01 0.01 0.02 -0.01 0.01 16 8 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.02 -0.02 17 6 0.01 -0.01 0.01 0.03 -0.01 0.01 -0.00 -0.00 0.00 18 1 -0.01 0.02 0.00 0.01 0.07 0.00 -0.02 -0.02 0.00 19 1 -0.01 0.01 -0.02 0.01 0.02 -0.07 -0.01 -0.01 0.02 20 1 0.06 0.04 -0.03 0.09 0.03 -0.03 0.00 0.00 0.00 21 1 0.03 -0.01 0.01 -0.23 -0.01 0.02 0.20 -0.08 0.05 22 1 -0.25 -0.20 0.13 -0.56 -0.44 0.23 -0.28 -0.25 0.13 23 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1397.6120 1412.7842 1418.0990 Red. masses -- 1.2885 2.3451 1.3081 Frc consts -- 1.4829 2.7578 1.5499 IR Inten -- 181.1893 181.7698 4.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.07 0.02 -0.01 -0.02 -0.03 0.02 2 6 0.03 -0.02 0.01 -0.15 0.07 -0.03 0.02 0.05 -0.03 3 6 -0.06 0.03 -0.01 0.19 -0.12 0.03 0.05 -0.02 0.00 4 6 0.02 -0.01 0.00 -0.04 0.03 -0.00 -0.02 0.00 0.00 5 6 0.01 -0.02 0.01 -0.02 0.06 -0.03 -0.01 0.02 -0.01 6 6 0.00 0.01 -0.01 -0.01 -0.04 0.03 0.01 -0.01 -0.00 7 1 -0.00 0.02 -0.01 0.02 -0.07 0.02 0.05 -0.02 -0.00 8 1 -0.00 0.05 -0.03 0.01 -0.21 0.10 -0.00 -0.01 0.01 9 1 0.10 0.05 -0.05 -0.33 -0.15 0.15 -0.08 -0.04 0.04 10 6 0.02 -0.01 0.00 -0.04 0.07 -0.03 -0.06 -0.10 0.06 11 1 0.01 -0.01 0.00 -0.16 -0.08 0.06 0.31 0.29 -0.18 12 1 -0.06 0.05 0.03 0.21 -0.29 -0.00 0.16 0.28 -0.52 13 1 -0.07 0.01 -0.05 0.24 -0.18 0.18 0.26 0.54 0.03 14 7 0.01 -0.00 -0.00 -0.03 0.02 -0.01 -0.03 -0.01 0.01 15 6 0.02 -0.00 0.00 0.09 -0.02 0.01 0.01 -0.00 0.00 16 8 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 17 6 -0.11 -0.05 0.04 -0.08 -0.02 0.02 -0.01 -0.00 0.00 18 1 0.48 0.41 0.07 0.25 0.04 0.04 0.04 0.04 0.01 19 1 0.44 0.05 -0.44 0.23 -0.02 -0.08 0.03 0.01 -0.04 20 1 0.22 0.20 -0.20 0.12 0.13 -0.13 0.01 0.00 -0.02 21 1 -0.06 0.01 -0.01 0.27 -0.06 0.05 -0.04 -0.01 0.00 22 1 0.07 0.06 -0.04 -0.24 -0.23 0.12 0.05 0.03 -0.02 23 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 1435.7949 1458.1406 1462.1648 Red. masses -- 1.7912 1.4088 2.1358 Frc consts -- 2.1756 1.7649 2.6904 IR Inten -- 237.0077 23.2301 321.4079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.02 -0.05 -0.03 0.03 -0.10 -0.05 0.04 2 6 0.09 0.06 -0.03 0.07 0.08 -0.05 0.18 0.08 -0.05 3 6 -0.06 -0.04 0.03 0.06 -0.05 0.01 0.03 -0.06 0.03 4 6 0.03 -0.04 0.01 -0.04 0.01 0.00 -0.03 0.04 -0.01 5 6 0.05 0.10 -0.07 -0.01 0.00 0.00 -0.02 -0.05 0.03 6 6 -0.14 0.03 0.01 0.05 -0.02 -0.01 0.07 -0.00 -0.03 7 1 0.60 -0.29 -0.01 -0.04 0.02 0.00 -0.13 0.10 -0.01 8 1 0.14 -0.55 0.25 -0.03 0.11 -0.05 -0.06 0.31 -0.14 9 1 -0.04 -0.09 0.06 -0.07 0.00 0.01 -0.13 -0.01 0.04 10 6 0.03 0.02 -0.01 0.00 0.03 -0.02 0.00 0.04 -0.02 11 1 -0.01 -0.03 -0.01 -0.07 -0.05 0.04 -0.12 -0.11 0.01 12 1 -0.07 0.02 0.09 0.02 -0.10 0.09 0.07 -0.16 0.08 13 1 -0.10 -0.03 -0.06 0.01 -0.14 0.03 0.02 -0.11 0.03 14 7 -0.06 -0.02 0.01 -0.04 -0.02 0.01 -0.12 -0.02 0.02 15 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.02 -0.03 0.03 16 8 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.04 -0.03 17 6 0.01 -0.00 -0.00 0.05 -0.02 0.01 -0.03 0.02 -0.01 18 1 -0.00 -0.00 -0.00 -0.18 0.53 -0.02 0.19 -0.41 0.02 19 1 0.01 -0.01 0.01 -0.17 0.17 -0.49 0.13 -0.13 0.37 20 1 0.02 0.02 0.01 -0.29 -0.29 0.24 0.27 0.22 -0.23 21 1 0.08 -0.06 0.02 -0.20 0.02 -0.00 0.04 -0.06 0.03 22 1 0.18 0.09 -0.07 0.08 0.06 -0.03 0.23 0.19 -0.12 23 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 1469.7662 1485.7043 1497.4989 Red. masses -- 1.0462 1.0437 1.2088 Frc consts -- 1.3316 1.3573 1.5971 IR Inten -- 29.6290 22.7841 306.3107 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 0.01 -0.00 2 6 0.00 -0.01 0.00 0.01 0.01 -0.00 0.02 -0.04 0.02 3 6 -0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.08 0.03 -0.00 4 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.00 -0.00 5 6 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.02 -0.03 0.01 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.01 7 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.04 0.00 -0.01 8 1 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.02 0.03 -0.02 9 1 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.09 0.03 -0.04 10 6 -0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.03 0.03 -0.01 11 1 -0.02 -0.03 -0.02 0.09 0.31 0.61 -0.31 -0.27 0.26 12 1 0.04 -0.03 -0.02 -0.27 0.41 -0.09 0.39 -0.15 -0.33 13 1 0.02 0.03 0.00 0.24 -0.40 0.20 0.52 0.06 0.25 14 7 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 16 8 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 17 6 -0.01 -0.03 -0.04 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 1 -0.44 0.20 -0.06 -0.01 -0.03 -0.00 -0.00 0.07 -0.00 19 1 0.48 -0.12 0.13 0.05 -0.02 0.04 -0.09 0.04 -0.08 20 1 0.02 0.43 0.55 0.03 0.05 0.01 -0.05 -0.09 -0.00 21 1 0.07 -0.03 -0.01 -0.07 0.00 -0.03 0.27 -0.07 0.02 22 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.05 0.04 -0.03 23 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 1523.9639 1609.7490 1659.5822 Red. masses -- 1.5791 2.8061 5.0253 Frc consts -- 2.1608 4.2843 8.1548 IR Inten -- 166.4612 218.0448 157.8641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 2 6 -0.03 -0.01 0.01 0.07 -0.13 0.06 0.06 -0.05 0.02 3 6 -0.04 -0.07 0.04 0.13 0.12 -0.09 -0.18 0.02 0.03 4 6 0.10 0.08 -0.06 -0.18 -0.10 0.09 0.19 -0.01 -0.04 5 6 -0.01 -0.09 0.05 0.01 0.09 -0.05 -0.21 0.29 -0.09 6 6 -0.02 0.04 -0.02 0.03 -0.05 0.02 0.27 -0.25 0.06 7 1 -0.05 0.06 -0.02 -0.04 -0.02 0.02 -0.42 0.01 0.11 8 1 -0.03 0.09 -0.04 0.02 0.01 -0.01 -0.18 -0.36 0.22 9 1 -0.25 -0.15 0.14 0.26 0.20 -0.17 -0.22 -0.29 0.22 10 6 0.01 -0.01 -0.00 -0.00 -0.03 0.01 0.02 0.00 -0.00 11 1 0.18 0.20 -0.05 0.08 0.07 -0.02 -0.05 -0.06 0.04 12 1 -0.21 0.20 0.06 -0.13 0.05 0.09 0.04 0.03 -0.06 13 1 -0.17 0.01 -0.09 -0.13 -0.06 -0.04 0.05 0.06 -0.00 14 7 -0.04 0.02 -0.01 -0.13 0.05 -0.02 -0.01 0.01 -0.00 15 6 0.01 -0.03 0.03 0.03 -0.05 0.04 -0.02 -0.02 0.02 16 8 0.00 0.03 -0.02 0.00 0.03 -0.03 0.01 0.02 -0.01 17 6 0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 18 1 -0.02 0.12 -0.00 -0.01 0.07 -0.00 0.00 0.01 -0.00 19 1 -0.11 0.06 -0.14 -0.05 0.03 -0.07 -0.01 0.01 -0.01 20 1 -0.09 -0.12 0.02 -0.06 -0.06 0.02 -0.01 -0.01 0.00 21 1 0.72 -0.18 0.06 0.76 -0.18 0.07 0.12 -0.03 0.01 22 1 0.02 0.01 -0.03 0.02 0.06 -0.03 -0.11 0.03 0.04 23 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1795.5621 3028.3934 3047.3413 Red. masses -- 7.6989 1.0402 1.0380 Frc consts -- 14.6245 5.6205 5.6795 IR Inten -- 296.4978 9.2895 3.6422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.09 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.02 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 0.04 0.03 -0.02 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.25 -0.19 0.06 0.00 -0.00 0.00 12 1 -0.01 0.02 -0.00 -0.44 -0.34 -0.38 0.00 0.00 0.00 13 1 -0.00 0.01 -0.00 -0.28 0.17 0.58 -0.00 0.00 0.00 14 7 -0.14 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.18 0.48 -0.34 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 -0.06 -0.31 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.03 -0.04 0.03 -0.00 -0.00 -0.00 0.03 0.03 -0.03 18 1 -0.08 -0.12 0.01 -0.00 -0.00 0.00 -0.05 0.02 0.69 19 1 -0.09 -0.05 0.12 0.00 0.00 0.00 -0.06 -0.58 -0.20 20 1 0.12 0.11 -0.08 0.00 -0.00 0.00 -0.26 0.21 -0.15 21 1 0.56 -0.18 0.10 -0.01 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.05 -0.02 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 3077.9035 3104.7731 3127.2290 Red. masses -- 1.1013 1.0993 1.0832 Frc consts -- 6.1471 6.2437 6.2414 IR Inten -- 7.4695 0.8452 62.3103 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 -0.05 0.03 -0.06 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 8 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.04 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.02 0.01 -0.00 12 1 0.47 0.35 0.38 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.32 0.17 0.61 -0.00 0.00 0.00 -0.00 0.00 0.01 14 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 -0.05 -0.07 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.05 -0.00 0.67 0.00 0.00 0.01 19 1 -0.00 -0.00 -0.00 0.07 0.70 0.21 0.00 0.01 0.00 20 1 0.00 -0.00 0.00 0.03 -0.03 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 -0.01 0.01 -0.01 0.59 -0.36 0.72 23 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3131.4364 3164.6797 3184.7240 Red. masses -- 1.0978 1.1019 1.0908 Frc consts -- 6.3428 6.5023 6.5183 IR Inten -- 5.9982 5.2729 4.2850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.06 0.02 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.02 8 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.20 -0.00 -0.05 9 1 -0.03 0.03 -0.01 -0.00 0.00 0.00 -0.61 0.72 -0.24 10 6 -0.08 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.73 -0.58 0.19 -0.00 0.00 -0.00 -0.03 0.03 -0.01 12 1 0.12 0.11 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.09 -0.05 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.01 14 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.05 0.06 -0.04 0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 -0.02 0.01 0.23 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 -0.03 -0.25 -0.09 0.00 0.00 0.00 20 1 0.00 -0.00 0.00 0.67 -0.52 0.37 -0.00 0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 3205.1851 3218.2872 3561.9723 Red. masses -- 1.0887 1.0988 1.0766 Frc consts -- 6.5900 6.7052 8.0479 IR Inten -- 2.2161 0.5837 163.8733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 5 6 -0.06 -0.00 0.02 -0.06 0.00 0.01 -0.00 0.00 -0.00 6 6 0.02 0.05 -0.03 -0.02 -0.06 0.03 0.00 -0.00 -0.00 7 1 -0.23 -0.53 0.32 0.25 0.60 -0.36 0.00 0.00 -0.00 8 1 0.70 -0.00 -0.18 0.64 -0.00 -0.16 0.00 0.00 -0.00 9 1 0.11 -0.14 0.05 0.06 -0.07 0.03 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 14 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.06 0.04 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.26 0.83 -0.48 22 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 23 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 35 and mass 78.91834 Molecular mass: 228.00240 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2397.330087 2710.128312 4317.701133 X 0.999337 -0.031821 -0.017684 Y 0.030794 0.997978 -0.055606 Z 0.019418 0.055025 0.998296 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03613 0.03196 0.02006 Rotational constants (GHZ): 0.75281 0.66592 0.41799 Zero-point vibrational energy 483442.5 (Joules/Mol) 115.54554 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.80 106.23 142.72 165.74 209.94 (Kelvin) 250.95 271.83 279.34 369.01 417.69 489.66 510.36 623.47 659.13 733.75 808.64 818.92 857.08 934.93 1026.27 1098.05 1120.25 1142.00 1168.87 1341.84 1404.78 1417.59 1445.07 1459.96 1489.09 1526.06 1548.25 1576.67 1589.93 1654.38 1687.53 1729.68 1870.93 1882.98 2010.85 2032.68 2040.33 2065.79 2097.94 2103.73 2114.67 2137.60 2154.57 2192.64 2316.07 2387.77 2583.41 4357.18 4384.44 4428.42 4467.08 4499.39 4505.44 4553.27 4582.11 4611.55 4630.40 5124.88 Zero-point correction= 0.184134 (Hartree/Particle) Thermal correction to Energy= 0.196386 Thermal correction to Enthalpy= 0.197330 Thermal correction to Gibbs Free Energy= 0.144700 Sum of electronic and zero-point Energies= -3053.477786 Sum of electronic and thermal Energies= -3053.465534 Sum of electronic and thermal Enthalpies= -3053.464590 Sum of electronic and thermal Free Energies= -3053.517220 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.234 44.986 110.771 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.175 Rotational 0.889 2.981 31.706 Vibrational 121.457 39.024 36.889 Vibration 1 0.596 1.976 4.663 Vibration 2 0.599 1.966 4.048 Vibration 3 0.604 1.950 3.470 Vibration 4 0.608 1.937 3.179 Vibration 5 0.617 1.907 2.725 Vibration 6 0.627 1.874 2.387 Vibration 7 0.633 1.855 2.238 Vibration 8 0.635 1.848 2.188 Vibration 9 0.666 1.752 1.686 Vibration 10 0.686 1.692 1.472 Vibration 11 0.720 1.595 1.211 Vibration 12 0.731 1.566 1.145 Vibration 13 0.794 1.398 0.848 Vibration 14 0.816 1.343 0.772 Vibration 15 0.865 1.228 0.634 Vibration 16 0.918 1.113 0.520 Vibration 17 0.925 1.098 0.506 Vibration 18 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.277229D-66 -66.557161 -153.253526 Total V=0 0.137504D+19 18.138314 41.765011 Vib (Bot) 0.108055D-80 -80.966354 -186.431921 Vib (Bot) 1 0.382160D+01 0.582245 1.340670 Vib (Bot) 2 0.279175D+01 0.445877 1.026670 Vib (Bot) 3 0.206926D+01 0.315815 0.727191 Vib (Bot) 4 0.177597D+01 0.249434 0.574344 Vib (Bot) 5 0.139125D+01 0.143407 0.330206 Vib (Bot) 6 0.115374D+01 0.062108 0.143009 Vib (Bot) 7 0.105975D+01 0.025202 0.058030 Vib (Bot) 8 0.102929D+01 0.012539 0.028872 Vib (Bot) 9 0.758607D+00 -0.119983 -0.276272 Vib (Bot) 10 0.658613D+00 -0.181370 -0.417619 Vib (Bot) 11 0.545487D+00 -0.263216 -0.606076 Vib (Bot) 12 0.518524D+00 -0.285231 -0.656769 Vib (Bot) 13 0.401041D+00 -0.396811 -0.913692 Vib (Bot) 14 0.371854D+00 -0.429627 -0.989253 Vib (Bot) 15 0.319409D+00 -0.495653 -1.141284 Vib (Bot) 16 0.275986D+00 -0.559113 -1.287405 Vib (Bot) 17 0.270618D+00 -0.567643 -1.307047 Vib (Bot) 18 0.251771D+00 -0.598995 -1.379237 Vib (V=0) 0.535945D+04 3.729120 8.586616 Vib (V=0) 1 0.435417D+01 0.638906 1.471134 Vib (V=0) 2 0.333617D+01 0.523249 1.204825 Vib (V=0) 3 0.262881D+01 0.419760 0.966532 Vib (V=0) 4 0.234501D+01 0.370144 0.852289 Vib (V=0) 5 0.197837D+01 0.296308 0.682275 Vib (V=0) 6 0.175742D+01 0.244877 0.563849 Vib (V=0) 7 0.167178D+01 0.223179 0.513888 Vib (V=0) 8 0.164431D+01 0.215983 0.497320 Vib (V=0) 9 0.140856D+01 0.148776 0.342569 Vib (V=0) 10 0.132690D+01 0.122840 0.282849 Vib (V=0) 11 0.123997D+01 0.093411 0.215087 Vib (V=0) 12 0.122032D+01 0.086475 0.199117 Vib (V=0) 13 0.114096D+01 0.057272 0.131873 Vib (V=0) 14 0.112312D+01 0.050425 0.116108 Vib (V=0) 15 0.109331D+01 0.038745 0.089214 Vib (V=0) 16 0.107111D+01 0.029835 0.068697 Vib (V=0) 17 0.106854D+01 0.028790 0.066290 Vib (V=0) 18 0.105981D+01 0.025228 0.058091 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.135320D+09 8.131363 18.723155 Rotational 0.189597D+07 6.277831 14.455239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006776 -0.000000618 -0.000007616 2 6 -0.000042443 -0.000004131 0.000004570 3 6 0.000038766 -0.000000587 -0.000001805 4 6 -0.000019585 -0.000000622 0.000034367 5 6 -0.000002695 -0.000003395 -0.000015214 6 6 0.000021300 0.000003980 0.000012507 7 1 0.000008634 0.000000563 0.000003278 8 1 0.000009065 -0.000001295 0.000014617 9 1 0.000002437 -0.000006675 0.000008054 10 6 -0.000010303 -0.000007036 0.000007455 11 1 -0.000007775 -0.000001640 0.000007136 12 1 -0.000006229 -0.000001283 0.000004670 13 1 -0.000009322 -0.000003254 0.000000746 14 7 0.000032590 0.000006633 -0.000013153 15 6 -0.000013296 0.000000818 -0.000006045 16 8 0.000001522 -0.000000981 -0.000006277 17 6 0.000001017 0.000014731 -0.000014592 18 1 -0.000007384 -0.000002617 -0.000012039 19 1 -0.000005627 -0.000001333 -0.000005323 20 1 -0.000000671 0.000003992 -0.000014211 21 1 -0.000006255 0.000000998 -0.000000258 22 1 0.000005375 -0.000000670 -0.000001600 23 35 0.000004105 0.000004423 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042443 RMS 0.000011695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020978 RMS 0.000004591 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 --- 0.00139 0.00251 0.00538 0.00780 0.01040 Eigenvalues --- 0.01293 0.01382 0.01687 0.01835 0.02058 Eigenvalues --- 0.02355 0.02775 0.03016 0.03316 0.03887 Eigenvalues --- 0.05305 0.05474 0.05591 0.05653 0.05882 Eigenvalues --- 0.09302 0.11189 0.11592 0.12134 0.12240 Eigenvalues --- 0.12407 0.12878 0.13275 0.13593 0.14150 Eigenvalues --- 0.14323 0.14848 0.15019 0.17162 0.17885 Eigenvalues --- 0.18780 0.20163 0.21158 0.21795 0.23474 Eigenvalues --- 0.26614 0.29512 0.30489 0.31261 0.32393 Eigenvalues --- 0.32949 0.33598 0.33722 0.34183 0.34694 Eigenvalues --- 0.34852 0.34933 0.35461 0.35945 0.36258 Eigenvalues --- 0.36402 0.38662 0.45463 0.47245 0.50412 Eigenvalues --- 0.54430 0.62126 0.84566 Angle between quadratic step and forces= 77.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052316 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82495 0.00000 0.00000 0.00002 0.00002 2.82498 R2 2.78576 0.00000 0.00000 0.00002 0.00002 2.78578 R3 2.05389 -0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 3.81840 -0.00000 0.00000 0.00001 0.00001 3.81842 R5 2.67385 0.00002 0.00000 0.00011 0.00011 2.67396 R6 2.53400 -0.00002 0.00000 -0.00009 -0.00009 2.53391 R7 2.60372 -0.00002 0.00000 -0.00009 -0.00009 2.60363 R8 2.84273 0.00000 0.00000 0.00001 0.00001 2.84274 R9 2.69867 0.00001 0.00000 0.00008 0.00008 2.69875 R10 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R11 2.54062 -0.00001 0.00000 -0.00004 -0.00004 2.54058 R12 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R13 2.04350 0.00000 0.00000 0.00000 0.00000 2.04351 R14 2.05596 -0.00000 0.00000 -0.00000 -0.00000 2.05596 R15 2.06702 0.00000 0.00000 0.00001 0.00001 2.06703 R16 2.06642 0.00000 0.00000 -0.00000 -0.00000 2.06642 R17 2.70566 0.00001 0.00000 0.00008 0.00008 2.70574 R18 1.91573 0.00000 0.00000 0.00001 0.00001 1.91574 R19 2.27628 -0.00000 0.00000 -0.00001 -0.00001 2.27626 R20 2.83167 -0.00000 0.00000 -0.00003 -0.00003 2.83165 R21 2.06532 0.00000 0.00000 0.00004 0.00004 2.06536 R22 2.06408 0.00000 0.00000 -0.00002 -0.00002 2.06406 R23 2.05236 -0.00000 0.00000 -0.00000 -0.00000 2.05236 A1 2.03753 -0.00000 0.00000 -0.00001 -0.00001 2.03751 A2 1.94735 0.00000 0.00000 0.00003 0.00003 1.94738 A3 1.84864 -0.00000 0.00000 -0.00010 -0.00010 1.84853 A4 1.97972 0.00000 0.00000 0.00004 0.00004 1.97975 A5 1.83114 0.00000 0.00000 0.00006 0.00006 1.83120 A6 1.79202 -0.00000 0.00000 -0.00002 -0.00002 1.79200 A7 2.09630 -0.00000 0.00000 -0.00003 -0.00003 2.09627 A8 2.10866 0.00001 0.00000 0.00006 0.00006 2.10872 A9 2.07822 -0.00000 0.00000 -0.00002 -0.00002 2.07819 A10 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 A11 2.11455 -0.00001 0.00000 -0.00006 -0.00006 2.11449 A12 2.11792 0.00001 0.00000 0.00005 0.00005 2.11797 A13 2.17547 0.00000 0.00000 -0.00000 -0.00000 2.17547 A14 2.05445 0.00000 0.00000 0.00005 0.00005 2.05449 A15 2.05311 -0.00000 0.00000 -0.00004 -0.00004 2.05307 A16 2.08814 0.00000 0.00000 0.00001 0.00001 2.08815 A17 2.07909 -0.00000 0.00000 -0.00005 -0.00005 2.07904 A18 2.11587 0.00000 0.00000 0.00004 0.00004 2.11591 A19 2.10794 0.00000 0.00000 0.00000 0.00000 2.10794 A20 2.03768 -0.00000 0.00000 -0.00003 -0.00003 2.03765 A21 2.13741 0.00000 0.00000 0.00002 0.00002 2.13743 A22 1.92361 -0.00000 0.00000 -0.00001 -0.00001 1.92360 A23 1.94843 0.00000 0.00000 0.00002 0.00002 1.94845 A24 1.94668 -0.00000 0.00000 -0.00002 -0.00002 1.94666 A25 1.87591 -0.00000 0.00000 -0.00004 -0.00004 1.87588 A26 1.87863 0.00000 0.00000 0.00003 0.00003 1.87866 A27 1.88771 0.00000 0.00000 0.00002 0.00002 1.88773 A28 2.26514 0.00001 0.00000 0.00003 0.00003 2.26518 A29 2.01608 -0.00000 0.00000 0.00002 0.00002 2.01610 A30 1.99524 -0.00000 0.00000 -0.00003 -0.00003 1.99521 A31 2.12055 0.00000 0.00000 -0.00002 -0.00002 2.12054 A32 1.97285 0.00000 0.00000 0.00002 0.00002 1.97287 A33 2.18976 -0.00000 0.00000 0.00000 0.00000 2.18976 A34 1.91802 -0.00000 0.00000 -0.00021 -0.00021 1.91781 A35 1.93111 0.00001 0.00000 0.00024 0.00024 1.93135 A36 1.90269 -0.00000 0.00000 -0.00002 -0.00002 1.90267 A37 1.88057 -0.00000 0.00000 -0.00001 -0.00001 1.88057 A38 1.91516 -0.00000 0.00000 -0.00009 -0.00009 1.91507 A39 1.91624 0.00000 0.00000 0.00008 0.00008 1.91632 D1 -0.16652 -0.00000 0.00000 -0.00027 -0.00027 -0.16679 D2 2.97879 -0.00000 0.00000 -0.00029 -0.00029 2.97850 D3 -2.48238 -0.00000 0.00000 -0.00035 -0.00035 -2.48273 D4 0.66293 -0.00000 0.00000 -0.00037 -0.00037 0.66256 D5 1.86373 0.00000 0.00000 -0.00028 -0.00028 1.86345 D6 -1.27415 0.00000 0.00000 -0.00030 -0.00030 -1.27445 D7 0.09927 0.00000 0.00000 0.00015 0.00015 0.09942 D8 -3.06103 -0.00000 0.00000 0.00009 0.00009 -3.06094 D9 2.40038 0.00000 0.00000 0.00022 0.00022 2.40060 D10 -0.75992 0.00000 0.00000 0.00017 0.00017 -0.75976 D11 -1.94061 0.00000 0.00000 0.00024 0.00024 -1.94036 D12 1.18227 0.00000 0.00000 0.00019 0.00019 1.18246 D13 0.12299 0.00000 0.00000 0.00022 0.00022 0.12321 D14 -3.06143 0.00000 0.00000 0.00022 0.00022 -3.06121 D15 -3.02226 0.00000 0.00000 0.00024 0.00024 -3.02201 D16 0.07651 0.00000 0.00000 0.00024 0.00024 0.07675 D17 -0.21408 0.00000 0.00000 0.00039 0.00039 -0.21369 D18 3.06048 0.00000 0.00000 0.00012 0.00012 3.06060 D19 2.93119 0.00000 0.00000 0.00037 0.00037 2.93156 D20 -0.07744 0.00000 0.00000 0.00010 0.00010 -0.07733 D21 -0.01025 -0.00000 0.00000 -0.00004 -0.00004 -0.01029 D22 3.11203 0.00000 0.00000 0.00004 0.00004 3.11207 D23 -3.10893 -0.00000 0.00000 -0.00004 -0.00004 -3.10897 D24 0.01335 0.00000 0.00000 0.00004 0.00004 0.01339 D25 3.12964 0.00000 0.00000 0.00001 0.00001 3.12965 D26 -1.07014 -0.00000 0.00000 -0.00003 -0.00003 -1.07017 D27 1.04396 -0.00000 0.00000 -0.00001 -0.00001 1.04395 D28 -0.05646 0.00000 0.00000 0.00001 0.00001 -0.05645 D29 2.02695 -0.00000 0.00000 -0.00003 -0.00003 2.02692 D30 -2.14214 0.00000 0.00000 -0.00001 -0.00001 -2.14215 D31 -0.05817 -0.00000 0.00000 -0.00009 -0.00009 -0.05826 D32 3.09756 0.00000 0.00000 -0.00007 -0.00007 3.09749 D33 3.10272 -0.00000 0.00000 -0.00017 -0.00017 3.10255 D34 -0.02474 -0.00000 0.00000 -0.00015 -0.00015 -0.02489 D35 0.00758 0.00000 0.00000 0.00003 0.00003 0.00761 D36 -3.11421 0.00000 0.00000 0.00009 0.00009 -3.11412 D37 3.13473 -0.00000 0.00000 0.00001 0.00001 3.13474 D38 0.01295 0.00000 0.00000 0.00006 0.00006 0.01301 D39 0.03462 0.00000 0.00000 0.00005 0.00005 0.03467 D40 -3.10031 -0.00000 0.00000 -0.00012 -0.00012 -3.10043 D41 3.04453 0.00000 0.00000 0.00032 0.00032 3.04485 D42 -0.09040 0.00000 0.00000 0.00015 0.00015 -0.09025 D43 -1.07228 -0.00000 0.00000 -0.00188 -0.00188 -1.07416 D44 1.00235 -0.00000 0.00000 -0.00187 -0.00187 1.00048 D45 3.11135 0.00000 0.00000 -0.00163 -0.00163 3.10971 D46 2.07629 -0.00000 0.00000 -0.00206 -0.00206 2.07423 D47 -2.13227 -0.00000 0.00000 -0.00205 -0.00205 -2.13431 D48 -0.02327 -0.00000 0.00000 -0.00181 -0.00181 -0.02508 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-2.423632D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4949 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4742 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.415 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3409 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3778 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5043 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4281 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3444 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0814 -DE/DX = 0.0 ! ! R14 R(10,11) 1.088 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0938 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0935 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4318 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0138 -DE/DX = 0.0 ! ! R19 R(15,16) 1.2045 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4984 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0923 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.741 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.5769 -DE/DX = 0.0 ! ! A3 A(2,1,23) 105.9132 -DE/DX = 0.0 ! ! A4 A(6,1,22) 113.4314 -DE/DX = 0.0 ! ! A5 A(6,1,23) 104.9201 -DE/DX = 0.0 ! ! A6 A(22,1,23) 102.6738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.1072 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.8207 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.0718 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.4508 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.1515 -DE/DX = 0.0 ! ! A12 A(4,3,10) 121.3509 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6451 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.7137 -DE/DX = 0.0 ! ! A15 A(5,4,9) 117.6324 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6422 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.1201 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.2326 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.7763 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.7486 -DE/DX = 0.0 ! ! A21 A(5,6,7) 122.4659 -DE/DX = 0.0 ! ! A22 A(3,10,11) 110.2143 -DE/DX = 0.0 ! ! A23 A(3,10,12) 111.638 -DE/DX = 0.0 ! ! A24 A(3,10,13) 111.5352 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.4798 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.6394 -DE/DX = 0.0 ! ! A27 A(12,10,13) 108.1588 -DE/DX = 0.0 ! ! A28 A(2,14,15) 129.785 -DE/DX = 0.0 ! ! A29 A(2,14,21) 115.5138 -DE/DX = 0.0 ! ! A30 A(15,14,21) 114.3172 -DE/DX = 0.0 ! ! A31 A(14,15,16) 121.4977 -DE/DX = 0.0 ! ! A32 A(14,15,17) 113.0372 -DE/DX = 0.0 ! ! A33 A(16,15,17) 125.4639 -DE/DX = 0.0 ! ! A34 A(15,17,18) 109.8825 -DE/DX = 0.0 ! ! A35 A(15,17,19) 110.6583 -DE/DX = 0.0 ! ! A36 A(15,17,20) 109.0151 -DE/DX = 0.0 ! ! A37 A(18,17,19) 107.7487 -DE/DX = 0.0 ! ! A38 A(18,17,20) 109.7255 -DE/DX = 0.0 ! ! A39 A(19,17,20) 109.7971 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -9.5564 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 170.6552 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -142.2499 -DE/DX = 0.0 ! ! D4 D(22,1,2,14) 37.9617 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 106.7675 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -73.0208 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 5.6962 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -175.3791 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) 137.5444 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) -43.5308 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) -111.1747 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 67.7501 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 7.0593 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -175.3945 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) -173.1486 -DE/DX = 0.0 ! ! D16 D(14,2,3,10) 4.3976 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -12.2435 -DE/DX = 0.0 ! ! D18 D(1,2,14,21) 175.3596 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) 167.9659 -DE/DX = 0.0 ! ! D20 D(3,2,14,21) -4.4309 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.5896 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) 178.3083 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -178.1306 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 0.7673 -DE/DX = 0.0 ! ! D25 D(2,3,10,11) 179.3156 -DE/DX = 0.0 ! ! D26 D(2,3,10,12) -61.3163 -DE/DX = 0.0 ! ! D27 D(2,3,10,13) 59.8137 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) -3.2343 -DE/DX = 0.0 ! ! D29 D(4,3,10,12) 116.1338 -DE/DX = 0.0 ! ! D30 D(4,3,10,13) -122.7361 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -3.3383 -DE/DX = 0.0 ! ! D32 D(3,4,5,8) 177.4729 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) 177.763 -DE/DX = 0.0 ! ! D34 D(9,4,5,8) -1.4258 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 0.4362 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -178.4258 -DE/DX = 0.0 ! ! D37 D(8,5,6,1) 179.6074 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.7455 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 1.9863 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -177.6417 -DE/DX = 0.0 ! ! D41 D(21,14,15,16) 174.457 -DE/DX = 0.0 ! ! D42 D(21,14,15,17) -5.1711 -DE/DX = 0.0 ! ! D43 D(14,15,17,18) -61.5447 -DE/DX = 0.0 ! ! D44 D(14,15,17,19) 57.3235 -DE/DX = 0.0 ! ! D45 D(14,15,17,20) 178.1734 -DE/DX = 0.0 ! ! D46 D(16,15,17,18) 118.8447 -DE/DX = 0.0 ! ! D47 D(16,15,17,19) -122.2871 -DE/DX = 0.0 ! ! D48 D(16,15,17,20) -1.4372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.323823D+01 0.823076D+01 0.274549D+02 x 0.144859D+01 0.368194D+01 0.122816D+02 y 0.124438D+01 0.316291D+01 0.105503D+02 z 0.261519D+01 0.664716D+01 0.221725D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.195076D+03 0.289073D+02 0.321637D+02 aniso 0.102867D+03 0.152433D+02 0.169605D+02 xx 0.244801D+03 0.362758D+02 0.403623D+02 yx 0.132632D+02 0.196541D+01 0.218681D+01 yy 0.135291D+03 0.200481D+02 0.223065D+02 zx -0.115644D+02 -0.171367D+01 -0.190671D+01 zy 0.119809D+02 0.177538D+01 0.197538D+01 zz 0.205135D+03 0.303978D+02 0.338222D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01560453 -0.00271219 -0.01239311 6 -1.26036656 -1.09994324 2.25660106 6 0.18341197 -1.83009299 4.38541558 6 2.71737035 -1.23145534 4.37976875 6 3.98665226 0.04967284 2.37217224 6 2.71290104 0.64044489 0.25479772 1 3.59944320 1.56728997 -1.33608649 1 5.96784429 0.50413860 2.57816617 1 3.81980030 -1.73980783 6.02941292 6 -1.02764015 -3.11509962 6.61324442 1 0.38773467 -3.54517288 8.04107856 1 -2.45911234 -1.91581908 7.49935309 1 -1.92627488 -4.89382703 6.06671699 7 -3.77423108 -1.41479031 2.30694266 6 -5.67293352 -0.45636692 0.63454114 8 -5.13081131 0.79584154 -1.18741112 6 -8.30006054 -1.16501566 1.41837923 1 -8.50536367 -3.22009360 1.41125289 1 -8.69270162 -0.50006298 3.33256341 1 -9.63793500 -0.33048555 0.10467267 1 -4.46429980 -2.29746367 3.86088292 1 -1.10268763 1.49996238 -0.85491167 35 -0.08553452 -2.72394374 -2.68912011 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.323823D+01 0.823076D+01 0.274549D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.323823D+01 0.823076D+01 0.274549D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.195076D+03 0.289073D+02 0.321637D+02 aniso 0.102867D+03 0.152433D+02 0.169605D+02 xx 0.243850D+03 0.361349D+02 0.402055D+02 yx 0.126723D+02 0.187784D+01 0.208938D+01 yy 0.134978D+03 0.200016D+02 0.222548D+02 zx 0.133298D+02 0.197527D+01 0.219778D+01 zy -0.113784D+02 -0.168610D+01 -0.187604D+01 zz 0.206399D+03 0.305852D+02 0.340307D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H11Br1N1O1(1+)\ANZOVI NO\12-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-311+G(2d,p) Freq\\C9H11ONBr(+1) 2-methylacetanilide arenium 6-bro mo\\1,1\C,0.0045461727,-0.0046234366,-0.0084387634\C,-0.0035798311,-0. 0122020553,1.4864200592\C,1.2165351614,-0.0067756401,2.2029006555\C,2. 3775377154,0.1554607969,1.4789102666\C,2.4351397487,0.3058958828,0.059 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DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 2 hours 14 minutes 9.2 seconds. Elapsed time: 0 days 2 hours 14 minutes 38.1 seconds. File lengths (MBytes): RWF= 436 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 17:51:33 2026.