Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385009/Gau-130983.inp" -scrdir="/scratch/webmo-1704971/385009/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 130984. 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 4-bromo H2O ----------------------------------------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 C 5 B7 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 8 B10 5 A9 4 D8 0 N 4 B11 5 A10 6 D9 0 C 12 B12 4 A11 5 D10 0 O 13 B13 12 A12 4 D11 0 C 13 B14 12 A13 4 D12 0 H 15 B15 13 A14 12 D13 0 H 15 B16 13 A15 12 D14 0 H 15 B17 13 A16 12 D15 0 H 12 B18 4 A17 5 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 3 A19 4 D18 0 H 1 B21 2 A20 3 D19 0 Br 1 B22 2 A21 3 D20 0 Variables: B1 1.4698 B2 1.34765 B3 1.43678 B4 1.45549 B5 1.35081 B6 1.08343 B7 1.50563 B8 1.08828 B9 1.09443 B10 1.09475 B11 1.33929 B12 1.45784 B13 1.19449 B14 1.50047 B15 1.09376 B16 1.09369 B17 1.08655 B18 1.01297 B19 1.07749 B20 1.08305 B21 1.09215 B22 2.01524 A1 122.01041 A2 119.8788 A3 121.03178 A4 117.94763 A5 119.90195 A6 120.49378 A7 110.35512 A8 111.90952 A9 111.80185 A10 117.1198 A11 130.13094 A12 121.2979 A13 112.51631 A14 110.61985 A15 110.70324 A16 108.72234 A17 115.78509 A18 118.88611 A19 120.31156 A20 111.8573 A21 106.85498 D1 -0.10861 D2 1.22095 D3 -1.10937 D4 -179.82764 D5 179.27254 D6 -179.38023 D7 -60.21237 D8 61.65988 D9 178.7449 D10 -179.88948 D11 -0.39722 D12 179.60716 D13 -60.14745 D14 59.54051 D15 179.73479 D16 -0.04719 D17 -179.21826 D18 179.74961 D19 -130.66698 D20 118.37283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4698 estimate D2E/DX2 ! ! R2 R(1,6) 1.4714 estimate D2E/DX2 ! ! R3 R(1,22) 1.0922 estimate D2E/DX2 ! ! R4 R(1,23) 2.0152 estimate D2E/DX2 ! ! R5 R(2,3) 1.3477 estimate D2E/DX2 ! ! R6 R(2,21) 1.083 estimate D2E/DX2 ! ! R7 R(3,4) 1.4368 estimate D2E/DX2 ! ! R8 R(3,20) 1.0775 estimate D2E/DX2 ! ! R9 R(4,5) 1.4555 estimate D2E/DX2 ! ! R10 R(4,12) 1.3393 estimate D2E/DX2 ! ! R11 R(5,6) 1.3508 estimate D2E/DX2 ! ! R12 R(5,8) 1.5056 estimate D2E/DX2 ! ! R13 R(6,7) 1.0834 estimate D2E/DX2 ! ! R14 R(8,9) 1.0883 estimate D2E/DX2 ! ! R15 R(8,10) 1.0944 estimate D2E/DX2 ! ! R16 R(8,11) 1.0948 estimate D2E/DX2 ! ! R17 R(12,13) 1.4578 estimate D2E/DX2 ! ! R18 R(12,19) 1.013 estimate D2E/DX2 ! ! R19 R(13,14) 1.1945 estimate D2E/DX2 ! ! R20 R(13,15) 1.5005 estimate D2E/DX2 ! ! R21 R(15,16) 1.0938 estimate D2E/DX2 ! ! R22 R(15,17) 1.0937 estimate D2E/DX2 ! ! R23 R(15,18) 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.7587 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.8573 estimate D2E/DX2 ! ! A3 A(2,1,23) 106.855 estimate D2E/DX2 ! ! A4 A(6,1,22) 111.8164 estimate D2E/DX2 ! ! A5 A(6,1,23) 107.2735 estimate D2E/DX2 ! ! A6 A(22,1,23) 102.1103 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.0104 estimate D2E/DX2 ! ! A8 A(1,2,21) 117.6779 estimate D2E/DX2 ! ! A9 A(3,2,21) 120.3116 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.8788 estimate D2E/DX2 ! ! A11 A(2,3,20) 121.2336 estimate D2E/DX2 ! ! A12 A(4,3,20) 118.8861 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.0318 estimate D2E/DX2 ! ! A14 A(3,4,12) 121.8482 estimate D2E/DX2 ! ! A15 A(5,4,12) 117.1198 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.9476 estimate D2E/DX2 ! ! A17 A(4,5,8) 120.4938 estimate D2E/DX2 ! ! A18 A(6,5,8) 121.5575 estimate D2E/DX2 ! ! A19 A(1,6,5) 123.3535 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.744 estimate D2E/DX2 ! ! A21 A(5,6,7) 119.9019 estimate D2E/DX2 ! ! A22 A(5,8,9) 110.3551 estimate D2E/DX2 ! ! A23 A(5,8,10) 111.9095 estimate D2E/DX2 ! ! A24 A(5,8,11) 111.8019 estimate D2E/DX2 ! ! A25 A(9,8,10) 107.106 estimate D2E/DX2 ! ! A26 A(9,8,11) 106.996 estimate D2E/DX2 ! ! A27 A(10,8,11) 108.4373 estimate D2E/DX2 ! ! A28 A(4,12,13) 130.1309 estimate D2E/DX2 ! ! A29 A(4,12,19) 115.7851 estimate D2E/DX2 ! ! A30 A(13,12,19) 114.0838 estimate D2E/DX2 ! ! A31 A(12,13,14) 121.2979 estimate D2E/DX2 ! ! A32 A(12,13,15) 112.5163 estimate D2E/DX2 ! ! A33 A(14,13,15) 126.1858 estimate D2E/DX2 ! ! A34 A(13,15,16) 110.6199 estimate D2E/DX2 ! ! A35 A(13,15,17) 110.7032 estimate D2E/DX2 ! ! A36 A(13,15,18) 108.7223 estimate D2E/DX2 ! ! A37 A(16,15,17) 108.0058 estimate D2E/DX2 ! ! A38 A(16,15,18) 109.3747 estimate D2E/DX2 ! ! A39 A(17,15,18) 109.3954 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.0126 estimate D2E/DX2 ! ! D2 D(6,1,2,21) 179.1256 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -130.667 estimate D2E/DX2 ! ! D4 D(22,1,2,21) 49.4712 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 118.3728 estimate D2E/DX2 ! ! D6 D(23,1,2,21) -61.489 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.1226 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -179.1384 estimate D2E/DX2 ! ! D9 D(22,1,6,5) 130.7967 estimate D2E/DX2 ! ! D10 D(22,1,6,7) -49.4643 estimate D2E/DX2 ! ! D11 D(23,1,6,5) -118.0337 estimate D2E/DX2 ! ! D12 D(23,1,6,7) 61.7053 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.1086 estimate D2E/DX2 ! ! D14 D(1,2,3,20) -179.6589 estimate D2E/DX2 ! ! D15 D(21,2,3,4) 179.7496 estimate D2E/DX2 ! ! D16 D(21,2,3,20) 0.1994 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 1.221 estimate D2E/DX2 ! ! D18 D(2,3,4,12) -178.6264 estimate D2E/DX2 ! ! D19 D(20,3,4,5) -179.2183 estimate D2E/DX2 ! ! D20 D(20,3,4,12) 0.9344 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.1094 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 179.2725 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 178.7449 estimate D2E/DX2 ! ! D24 D(12,4,5,8) -0.8732 estimate D2E/DX2 ! ! D25 D(3,4,12,13) -0.0365 estimate D2E/DX2 ! ! D26 D(3,4,12,19) 179.8058 estimate D2E/DX2 ! ! D27 D(5,4,12,13) -179.8895 estimate D2E/DX2 ! ! D28 D(5,4,12,19) -0.0472 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0965 estimate D2E/DX2 ! ! D30 D(4,5,6,7) -179.8276 estimate D2E/DX2 ! ! D31 D(8,5,6,1) 179.5173 estimate D2E/DX2 ! ! D32 D(8,5,6,7) -0.2138 estimate D2E/DX2 ! ! D33 D(4,5,8,9) -179.3802 estimate D2E/DX2 ! ! D34 D(4,5,8,10) -60.2124 estimate D2E/DX2 ! ! D35 D(4,5,8,11) 61.6599 estimate D2E/DX2 ! ! D36 D(6,5,8,9) 1.0157 estimate D2E/DX2 ! ! D37 D(6,5,8,10) 120.1836 estimate D2E/DX2 ! ! D38 D(6,5,8,11) -117.9442 estimate D2E/DX2 ! ! D39 D(4,12,13,14) -0.3972 estimate D2E/DX2 ! ! D40 D(4,12,13,15) 179.6072 estimate D2E/DX2 ! ! D41 D(19,12,13,14) 179.7583 estimate D2E/DX2 ! ! D42 D(19,12,13,15) -0.2373 estimate D2E/DX2 ! ! D43 D(12,13,15,16) -60.1474 estimate D2E/DX2 ! ! D44 D(12,13,15,17) 59.5405 estimate D2E/DX2 ! ! D45 D(12,13,15,18) 179.7348 estimate D2E/DX2 ! ! D46 D(14,13,15,16) 119.8572 estimate D2E/DX2 ! ! D47 D(14,13,15,17) -120.4549 estimate D2E/DX2 ! ! D48 D(14,13,15,18) -0.2606 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 1.469803 3 6 0 1.142746 0.000000 2.184159 4 6 0 2.410038 -0.002362 1.507183 5 6 0 2.484367 0.021803 0.053791 6 6 0 1.325024 0.023420 -0.639463 7 1 0 1.343444 0.038296 -1.722636 8 6 0 3.819068 0.035510 -0.642851 9 1 0 3.682465 0.064179 -1.722145 10 1 0 4.413083 0.913317 -0.370119 11 1 0 4.404257 -0.861997 -0.418090 12 7 0 3.569241 -0.029721 2.177414 13 6 0 3.824436 -0.060195 3.612426 14 8 0 2.928351 -0.056807 4.402247 15 6 0 5.289448 -0.094317 3.934915 16 1 0 5.758020 -0.983899 3.504340 17 1 0 5.795678 0.785304 3.527281 18 1 0 5.408555 -0.111071 5.014791 19 1 0 4.407280 -0.032004 1.608392 20 1 0 1.128147 -0.005486 3.261537 21 1 0 -0.959113 -0.002314 1.972878 22 1 0 -0.660550 0.768856 -0.406604 23 35 0 -0.916517 -1.696985 -0.584319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469803 0.000000 3 C 2.465039 1.347654 0.000000 4 C 2.842515 2.410329 1.436778 0.000000 5 C 2.485045 2.859659 2.517715 1.455492 0.000000 6 C 1.471445 2.491032 2.829596 2.405412 1.350807 7 H 2.184899 3.463810 3.912134 3.401618 2.111320 8 C 3.872958 4.364614 3.893064 2.570884 1.505631 9 H 4.065766 4.873726 4.659775 3.471607 2.142704 10 H 4.521774 4.867726 4.248951 2.893944 2.166666 11 H 4.507252 4.868743 4.260539 2.902164 2.165583 12 N 4.181088 3.638829 2.426686 1.339295 2.385243 13 C 5.261136 4.384149 3.038919 2.536911 3.803471 14 O 5.287556 4.144598 2.848075 2.941600 4.371770 15 C 6.593233 5.836432 4.502131 3.767406 4.790103 16 H 6.811993 6.185643 4.900172 4.020079 4.861535 17 H 6.829956 6.199984 4.906165 4.020419 4.859305 18 H 7.376512 6.467746 5.120736 4.615868 5.760212 19 H 4.691702 4.409575 3.315074 2.000025 2.473313 20 H 3.451140 2.117323 1.077491 2.172790 3.482774 21 H 2.193661 1.083045 2.112452 3.401184 3.942211 22 H 1.092151 2.132691 3.248856 3.699441 3.265051 23 Br 2.015240 2.817655 3.845100 4.279264 3.863603 6 7 8 9 10 6 C 0.000000 7 H 1.083432 0.000000 8 C 2.494076 2.700863 0.000000 9 H 2.594492 2.339165 1.088282 0.000000 10 H 3.224991 3.466648 1.094432 1.755794 0.000000 11 H 3.211642 3.446875 1.094752 1.754806 1.775984 12 N 3.601962 4.491012 2.832060 3.902332 2.844524 13 C 4.932809 5.884548 4.256356 5.337909 4.141847 14 O 5.291118 6.327335 5.123955 6.171831 5.091271 15 C 6.054375 6.899016 4.809866 5.883013 4.507401 16 H 6.151198 6.917705 4.690193 5.720361 4.518817 17 H 6.158649 6.924019 4.675379 5.704573 4.137352 18 H 6.975951 7.870220 5.878508 6.956752 5.571139 19 H 3.815262 4.526344 2.327798 3.409851 2.192754 20 H 3.906072 4.989013 4.742044 5.600579 4.982362 21 H 3.470197 4.354336 5.447429 5.933116 5.931989 22 H 2.133637 2.506322 4.545392 4.592276 5.075820 23 Br 2.826188 3.068288 5.042889 5.054402 5.938366 11 12 13 14 15 11 H 0.000000 12 N 2.850715 0.000000 13 C 4.150197 1.457845 0.000000 14 O 5.105123 2.315460 1.194486 0.000000 15 C 4.507943 2.460101 1.500475 2.407195 0.000000 16 H 4.151263 2.731655 2.145613 3.110106 1.093760 17 H 4.496177 2.728265 2.146605 3.113885 1.093695 18 H 5.575724 3.382366 2.116282 2.555301 1.086553 19 H 2.189869 1.012967 2.087260 3.161246 2.488938 20 H 5.000617 2.671114 2.719576 2.131804 4.216368 21 H 5.934772 4.533053 5.057055 4.584450 6.550005 22 H 5.320910 5.020558 6.079065 6.056978 7.415952 23 Br 5.388457 5.525302 6.539754 6.506846 7.842578 16 17 18 19 20 16 H 0.000000 17 H 1.769753 0.000000 18 H 1.779162 1.779337 0.000000 19 H 2.514998 2.505549 3.551388 0.000000 20 H 4.738351 4.741500 4.626763 3.672371 0.000000 21 H 6.959077 6.975938 7.057779 5.378839 2.453019 22 H 7.717880 7.560331 8.185342 5.512213 4.153829 23 Br 7.859711 8.253519 8.594864 5.993577 4.672519 21 22 23 21 H 0.000000 22 H 2.519082 0.000000 23 Br 3.068059 2.485453 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 -1.635520 -0.022677 0.906980 2 6 0 -0.751389 -1.196463 0.877640 3 6 0 0.557365 -1.097534 0.571783 4 6 0 1.124488 0.185146 0.259636 5 6 0 0.312613 1.392705 0.293041 6 6 0 -0.995866 1.267425 0.604275 7 1 0 -1.630053 2.145293 0.635578 8 6 0 0.923223 2.732797 -0.020381 9 1 0 0.175092 3.518661 0.063735 10 1 0 1.733365 2.984222 0.671166 11 1 0 1.315185 2.772123 -1.041802 12 7 0 2.413464 0.325173 -0.075988 13 6 0 3.466407 -0.675546 -0.199211 14 8 0 3.252933 -1.830751 0.016954 15 6 0 4.779990 -0.079604 -0.612464 16 1 0 4.689748 0.415855 -1.583385 17 1 0 5.113734 0.663989 0.116818 18 1 0 5.517579 -0.874536 -0.680609 19 1 0 2.715343 1.270198 -0.280680 20 1 0 1.193028 -1.967239 0.548699 21 1 0 -1.187062 -2.160381 1.110100 22 1 0 -2.222558 0.021299 1.826896 23 35 0 -3.057685 -0.327348 -0.487944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4840734 0.3073710 0.2716827 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 940.1028673955 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= 1.16D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.46D-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= 11232675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1671. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1315 1219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1076 371. Error on total polarization charges = 0.01463 SCF Done: E(RB3LYP) = -3053.66979993 A.U. after 15 cycles NFock= 15 Conv=0.22D-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 -- -482.84263 -62.49672 -56.31700 -56.31243 -56.31237 Alpha occ. eigenvalues -- -19.16168 -14.42357 -10.34009 -10.31696 -10.27666 Alpha occ. eigenvalues -- -10.24669 -10.24219 -10.24078 -10.22550 -10.19985 Alpha occ. eigenvalues -- -10.19695 -8.71493 -6.54725 -6.53275 -6.53250 Alpha occ. eigenvalues -- -2.65715 -2.65317 -2.65297 -2.64146 -2.64146 Alpha occ. eigenvalues -- -1.11678 -1.01876 -0.91793 -0.84494 -0.82952 Alpha occ. eigenvalues -- -0.79321 -0.75366 -0.73521 -0.69062 -0.65573 Alpha occ. eigenvalues -- -0.62203 -0.59636 -0.54082 -0.53678 -0.50848 Alpha occ. eigenvalues -- -0.50511 -0.48270 -0.48062 -0.47174 -0.46728 Alpha occ. eigenvalues -- -0.45328 -0.43095 -0.42971 -0.42501 -0.40606 Alpha occ. eigenvalues -- -0.39782 -0.39590 -0.33362 -0.32302 -0.31928 Alpha occ. eigenvalues -- -0.31080 -0.29868 Alpha virt. eigenvalues -- -0.15830 -0.05620 -0.05224 -0.02593 -0.00794 Alpha virt. eigenvalues -- 0.00296 0.01441 0.02886 0.02957 0.03567 Alpha virt. eigenvalues -- 0.03929 0.04488 0.04918 0.05116 0.05487 Alpha virt. eigenvalues -- 0.06235 0.06488 0.07002 0.07480 0.07575 Alpha virt. eigenvalues -- 0.08175 0.08938 0.09095 0.09778 0.10442 Alpha virt. eigenvalues -- 0.10861 0.11789 0.12026 0.13259 0.13438 Alpha virt. eigenvalues -- 0.13779 0.14347 0.14629 0.15143 0.15772 Alpha virt. eigenvalues -- 0.15963 0.16670 0.17058 0.18087 0.18397 Alpha virt. eigenvalues -- 0.18683 0.18913 0.19283 0.19583 0.20074 Alpha virt. eigenvalues -- 0.20322 0.20775 0.21539 0.21786 0.22448 Alpha virt. eigenvalues -- 0.23068 0.23581 0.24036 0.24196 0.24873 Alpha virt. eigenvalues -- 0.25556 0.26510 0.26837 0.27571 0.27851 Alpha virt. eigenvalues -- 0.28141 0.28492 0.29573 0.31034 0.31679 Alpha virt. eigenvalues -- 0.32217 0.33150 0.33401 0.34061 0.35400 Alpha virt. eigenvalues -- 0.36144 0.36617 0.37192 0.37769 0.39156 Alpha virt. eigenvalues -- 0.40539 0.40706 0.41653 0.42710 0.43503 Alpha virt. eigenvalues -- 0.44547 0.45329 0.46040 0.47054 0.47768 Alpha virt. eigenvalues -- 0.48690 0.49387 0.50370 0.51262 0.51320 Alpha virt. eigenvalues -- 0.52277 0.53005 0.53815 0.54859 0.55222 Alpha virt. eigenvalues -- 0.56162 0.56591 0.58159 0.58898 0.59911 Alpha virt. eigenvalues -- 0.60792 0.60995 0.61695 0.62602 0.62704 Alpha virt. eigenvalues -- 0.63189 0.64415 0.64792 0.67094 0.67448 Alpha virt. eigenvalues -- 0.67842 0.68486 0.69287 0.69856 0.70393 Alpha virt. eigenvalues -- 0.71258 0.71923 0.73962 0.74304 0.75981 Alpha virt. eigenvalues -- 0.76208 0.76846 0.77822 0.78038 0.80565 Alpha virt. eigenvalues -- 0.81075 0.82145 0.82615 0.83036 0.84312 Alpha virt. eigenvalues -- 0.85353 0.86529 0.87492 0.90086 0.92791 Alpha virt. eigenvalues -- 0.93639 0.94098 0.97728 0.99325 1.00551 Alpha virt. eigenvalues -- 1.01892 1.03195 1.05986 1.06332 1.07081 Alpha virt. eigenvalues -- 1.08199 1.09643 1.10853 1.11514 1.12938 Alpha virt. eigenvalues -- 1.13400 1.14378 1.14798 1.16857 1.17855 Alpha virt. eigenvalues -- 1.18631 1.20589 1.23237 1.24336 1.25997 Alpha virt. eigenvalues -- 1.26779 1.26879 1.28737 1.30031 1.30829 Alpha virt. eigenvalues -- 1.31792 1.32170 1.33099 1.34369 1.37463 Alpha virt. eigenvalues -- 1.40436 1.42925 1.43070 1.44672 1.47192 Alpha virt. eigenvalues -- 1.49487 1.49679 1.53003 1.56170 1.57470 Alpha virt. eigenvalues -- 1.58333 1.59753 1.62356 1.62799 1.67606 Alpha virt. eigenvalues -- 1.69957 1.72127 1.73775 1.75659 1.77670 Alpha virt. eigenvalues -- 1.78357 1.79030 1.83263 1.84185 1.85525 Alpha virt. eigenvalues -- 1.86210 1.87187 1.88171 1.90631 1.91826 Alpha virt. eigenvalues -- 1.94929 1.95799 1.96490 1.99371 2.01060 Alpha virt. eigenvalues -- 2.03267 2.03594 2.07031 2.07978 2.11694 Alpha virt. eigenvalues -- 2.13918 2.17263 2.17798 2.17973 2.19550 Alpha virt. eigenvalues -- 2.20616 2.23693 2.27796 2.28352 2.30812 Alpha virt. eigenvalues -- 2.34083 2.34695 2.35779 2.37147 2.37746 Alpha virt. eigenvalues -- 2.39235 2.46696 2.48595 2.52404 2.55285 Alpha virt. eigenvalues -- 2.59773 2.61244 2.62298 2.63001 2.63190 Alpha virt. eigenvalues -- 2.68846 2.70861 2.74099 2.76101 2.77963 Alpha virt. eigenvalues -- 2.79184 2.80137 2.82685 2.83423 2.86759 Alpha virt. eigenvalues -- 2.88081 2.89060 2.90882 2.94370 2.95690 Alpha virt. eigenvalues -- 2.98240 3.03692 3.07342 3.09100 3.11195 Alpha virt. eigenvalues -- 3.13070 3.14105 3.16396 3.17795 3.19792 Alpha virt. eigenvalues -- 3.20656 3.21976 3.26834 3.27893 3.29138 Alpha virt. eigenvalues -- 3.29842 3.33510 3.34523 3.36876 3.38480 Alpha virt. eigenvalues -- 3.38841 3.39401 3.42166 3.43797 3.44379 Alpha virt. eigenvalues -- 3.44648 3.46000 3.46564 3.48782 3.49387 Alpha virt. eigenvalues -- 3.51717 3.52596 3.54495 3.55513 3.56383 Alpha virt. eigenvalues -- 3.59980 3.60753 3.62496 3.64824 3.67827 Alpha virt. eigenvalues -- 3.71039 3.71784 3.73213 3.74506 3.75693 Alpha virt. eigenvalues -- 3.79338 3.80513 3.83790 3.85684 3.87923 Alpha virt. eigenvalues -- 3.89066 3.91260 3.94247 3.99588 4.03248 Alpha virt. eigenvalues -- 4.11855 4.16649 4.17609 4.19394 4.26902 Alpha virt. eigenvalues -- 4.28138 4.33640 4.34893 4.48960 4.51903 Alpha virt. eigenvalues -- 4.68774 4.79210 4.91175 4.96041 4.99829 Alpha virt. eigenvalues -- 5.04232 5.07563 5.11603 5.31523 5.41691 Alpha virt. eigenvalues -- 5.55003 5.67608 6.08239 6.20659 6.21207 Alpha virt. eigenvalues -- 6.29756 6.30725 6.36821 6.77516 6.86700 Alpha virt. eigenvalues -- 6.87288 7.01840 7.19793 7.27041 7.56043 Alpha virt. eigenvalues -- 7.58241 7.73111 23.68992 23.86978 23.91371 Alpha virt. eigenvalues -- 23.92865 23.96170 24.02488 24.07414 24.15022 Alpha virt. eigenvalues -- 24.26768 35.66449 48.07173 49.99239 289.76603 Alpha virt. eigenvalues -- 289.78695 289.963241020.90567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.054869 0.199790 -0.450744 -0.150511 0.044786 0.374160 2 C 0.199790 8.492167 -0.419907 -1.068185 -1.270728 -0.587735 3 C -0.450744 -0.419907 7.416369 0.523070 -1.902839 0.263952 4 C -0.150511 -1.068185 0.523070 11.271695 -2.357547 -0.714710 5 C 0.044786 -1.270728 -1.902839 -2.357547 11.306475 0.336999 6 C 0.374160 -0.587735 0.263952 -0.714710 0.336999 6.013804 7 H -0.013798 0.004443 0.002767 0.014247 -0.049568 0.403448 8 C -0.357040 0.111533 -0.111475 -1.041656 0.160038 -0.052264 9 H 0.009014 -0.000602 0.001477 0.073461 -0.075587 -0.017905 10 H -0.000600 0.000464 -0.000900 -0.060708 0.007679 0.010092 11 H 0.000828 0.000555 -0.001198 -0.049171 0.009435 0.001502 12 N -0.024309 0.135817 0.122973 -0.136174 -0.247481 0.015457 13 C -0.010528 -0.022198 -0.065697 0.078192 -0.142802 0.013832 14 O 0.007989 0.111887 0.235595 -0.414686 -0.060528 0.002818 15 C 0.002117 -0.011664 -0.018210 -0.073630 0.050836 0.023287 16 H -0.000088 0.000444 0.008151 -0.001284 -0.010126 -0.000314 17 H -0.000116 0.000197 0.007479 -0.000780 -0.009974 -0.000191 18 H 0.000007 0.001217 0.003647 -0.001256 -0.000740 -0.000316 19 H 0.003219 0.000593 0.008695 -0.066775 0.023446 0.002584 20 H 0.001612 0.002708 0.428677 -0.077409 0.003246 0.003238 21 H -0.029272 0.406135 -0.038832 0.017500 -0.004560 0.005823 22 H 0.443500 -0.029022 -0.011152 -0.003138 -0.017053 -0.031593 23 Br 0.102371 -0.049247 0.089764 -0.018997 0.104759 -0.078885 7 8 9 10 11 12 1 C -0.013798 -0.357040 0.009014 -0.000600 0.000828 -0.024309 2 C 0.004443 0.111533 -0.000602 0.000464 0.000555 0.135817 3 C 0.002767 -0.111475 0.001477 -0.000900 -0.001198 0.122973 4 C 0.014247 -1.041656 0.073461 -0.060708 -0.049171 -0.136174 5 C -0.049568 0.160038 -0.075587 0.007679 0.009435 -0.247481 6 C 0.403448 -0.052264 -0.017905 0.010092 0.001502 0.015457 7 H 0.496494 -0.012959 0.004589 0.000095 0.000240 -0.000339 8 C -0.012959 6.556473 0.376011 0.408099 0.398290 0.103947 9 H 0.004589 0.376011 0.501392 -0.015379 -0.015798 -0.000741 10 H 0.000095 0.408099 -0.015379 0.511029 -0.037537 0.001007 11 H 0.000240 0.398290 -0.015798 -0.037537 0.508507 0.003375 12 N -0.000339 0.103947 -0.000741 0.001007 0.003375 6.597921 13 C 0.000025 0.024472 -0.000147 0.000436 0.001848 0.373406 14 O -0.000011 -0.003876 0.000013 -0.000058 -0.000058 0.015320 15 C 0.000025 -0.039683 0.000700 -0.001106 -0.000157 -0.076948 16 H -0.000000 -0.002855 -0.000003 0.000047 -0.000012 0.003274 17 H 0.000000 -0.002480 -0.000003 -0.000012 0.000044 0.003289 18 H 0.000000 0.000650 -0.000000 -0.000002 -0.000002 0.004490 19 H -0.000094 -0.012838 -0.000107 0.000465 0.000306 0.377274 20 H 0.000052 0.000927 0.000012 -0.000002 0.000009 -0.000758 21 H -0.000182 -0.001402 -0.000000 -0.000001 -0.000002 -0.000359 22 H -0.004396 -0.000122 -0.000037 0.000049 -0.000020 0.000550 23 Br -0.002639 0.010573 0.000164 -0.000242 0.000420 -0.000423 13 14 15 16 17 18 1 C -0.010528 0.007989 0.002117 -0.000088 -0.000116 0.000007 2 C -0.022198 0.111887 -0.011664 0.000444 0.000197 0.001217 3 C -0.065697 0.235595 -0.018210 0.008151 0.007479 0.003647 4 C 0.078192 -0.414686 -0.073630 -0.001284 -0.000780 -0.001256 5 C -0.142802 -0.060528 0.050836 -0.010126 -0.009974 -0.000740 6 C 0.013832 0.002818 0.023287 -0.000314 -0.000191 -0.000316 7 H 0.000025 -0.000011 0.000025 -0.000000 0.000000 0.000000 8 C 0.024472 -0.003876 -0.039683 -0.002855 -0.002480 0.000650 9 H -0.000147 0.000013 0.000700 -0.000003 -0.000003 -0.000000 10 H 0.000436 -0.000058 -0.001106 0.000047 -0.000012 -0.000002 11 H 0.001848 -0.000058 -0.000157 -0.000012 0.000044 -0.000002 12 N 0.373406 0.015320 -0.076948 0.003274 0.003289 0.004490 13 C 4.879550 0.408128 -0.187576 -0.008400 -0.009329 -0.065094 14 O 0.408128 8.068955 0.041963 -0.000364 -0.000232 0.005325 15 C -0.187576 0.041963 5.766910 0.380929 0.381528 0.433973 16 H -0.008400 -0.000364 0.380929 0.489060 -0.024848 -0.019116 17 H -0.009329 -0.000232 0.381528 -0.024848 0.489888 -0.019145 18 H -0.065094 0.005325 0.433973 -0.019116 -0.019145 0.487331 19 H -0.040849 0.005817 0.030574 0.000776 0.000810 -0.000424 20 H -0.007112 -0.004025 -0.000973 -0.000006 -0.000008 0.000044 21 H 0.001039 0.000091 0.000130 -0.000000 -0.000000 -0.000000 22 H -0.000062 -0.000000 -0.000035 0.000000 -0.000000 -0.000000 23 Br 0.000221 0.000033 0.000092 0.000000 -0.000000 -0.000000 19 20 21 22 23 1 C 0.003219 0.001612 -0.029272 0.443500 0.102371 2 C 0.000593 0.002708 0.406135 -0.029022 -0.049247 3 C 0.008695 0.428677 -0.038832 -0.011152 0.089764 4 C -0.066775 -0.077409 0.017500 -0.003138 -0.018997 5 C 0.023446 0.003246 -0.004560 -0.017053 0.104759 6 C 0.002584 0.003238 0.005823 -0.031593 -0.078885 7 H -0.000094 0.000052 -0.000182 -0.004396 -0.002639 8 C -0.012838 0.000927 -0.001402 -0.000122 0.010573 9 H -0.000107 0.000012 -0.000000 -0.000037 0.000164 10 H 0.000465 -0.000002 -0.000001 0.000049 -0.000242 11 H 0.000306 0.000009 -0.000002 -0.000020 0.000420 12 N 0.377274 -0.000758 -0.000359 0.000550 -0.000423 13 C -0.040849 -0.007112 0.001039 -0.000062 0.000221 14 O 0.005817 -0.004025 0.000091 -0.000000 0.000033 15 C 0.030574 -0.000973 0.000130 -0.000035 0.000092 16 H 0.000776 -0.000006 -0.000000 0.000000 0.000000 17 H 0.000810 -0.000008 -0.000000 -0.000000 -0.000000 18 H -0.000424 0.000044 -0.000000 -0.000000 -0.000000 19 H 0.363858 -0.000322 0.000020 0.000002 0.000002 20 H -0.000322 0.477890 -0.005048 -0.000244 -0.000370 21 H 0.000020 -0.005048 0.491439 -0.004080 -0.003815 22 H 0.000002 -0.000244 -0.004080 0.481668 -0.039751 23 Br 0.000002 -0.000370 -0.003815 -0.039751 34.896011 Mulliken charges: 1 1 C -0.207255 2 C -0.008662 3 C -0.091662 4 C 0.258453 5 C 0.101833 6 C 0.012919 7 H 0.157558 8 C -0.512365 9 H 0.159475 10 H 0.177085 11 H 0.178597 12 N -0.270567 13 C 0.778644 14 O -0.420097 15 C -0.703081 16 H 0.184736 17 H 0.183883 18 H 0.169409 19 H 0.302967 20 H 0.177860 21 H 0.165377 22 H 0.214936 23 Br -0.010042 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007681 2 C 0.156715 3 C 0.086198 4 C 0.258453 5 C 0.101833 6 C 0.170477 8 C 0.002792 12 N 0.032400 13 C 0.778644 14 O -0.420097 15 C -0.165053 23 Br -0.010042 Electronic spatial extent (au): = 3717.3117 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8849 Y= 5.1507 Z= 1.7920 Tot= 8.0233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4193 YY= -71.3178 ZZ= -76.9913 XY= 11.8339 XZ= -9.1093 YZ= -1.4399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.8235 YY= -6.0750 ZZ= -11.7485 XY= 11.8339 XZ= -9.1093 YZ= -1.4399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 59.3784 YYY= 18.4990 ZZZ= -14.2731 XYY= -35.1200 XXY= 33.8791 XXZ= -20.9566 XZZ= -27.7412 YZZ= -4.7133 YYZ= 0.4537 XYZ= -0.9825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2613.6625 YYYY= -746.4446 ZZZZ= -226.1317 XXXY= 123.6081 XXXZ= -36.5153 YYYX= 70.5115 YYYZ= -3.5488 ZZZX= 20.6285 ZZZY= 0.4360 XXYY= -704.2958 XXZZ= -534.1051 YYZZ= -171.6786 XXYZ= 11.2372 YYXZ= 3.3691 ZZXY= 14.4090 N-N= 9.401028673955D+02 E-N=-9.130519278495D+03 KE= 3.048751146520D+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 0.001491045 0.001823078 0.000364816 2 6 0.000637829 -0.000534090 0.002953955 3 6 -0.002482608 0.000088736 -0.001333544 4 6 0.003878460 0.000198184 0.001964765 5 6 -0.000186074 -0.000026107 -0.001362037 6 6 0.001880917 -0.000576731 -0.000417595 7 1 0.000219636 0.000230416 0.000605133 8 6 0.000470955 0.000288024 -0.000664648 9 1 -0.001051109 0.000032729 0.000211560 10 1 -0.000456376 -0.000523492 0.000487994 11 1 -0.000479941 0.000713914 0.000674025 12 7 -0.002295202 -0.000280015 0.003742516 13 6 0.005404225 0.000142703 -0.012977132 14 8 -0.004884062 -0.000057801 0.007114007 15 6 -0.000131776 0.000020895 0.000958069 16 1 -0.000819267 0.000816583 -0.000462242 17 1 -0.000837126 -0.000706290 -0.000526332 18 1 -0.000197568 0.000011997 0.000010749 19 1 0.000601335 -0.000124621 0.000474642 20 1 -0.000414985 0.000268345 -0.001187055 21 1 0.000566135 0.000199241 -0.000253260 22 1 0.000564193 -0.000561745 0.000421088 23 35 -0.001478636 -0.001443953 -0.000799473 ------------------------------------------------------------------- Cartesian Forces: Max 0.012977132 RMS 0.002271629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008365716 RMS 0.001320606 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 --- 0.00691 0.00760 0.00822 0.00927 0.01231 Eigenvalues --- 0.01447 0.01592 0.01722 0.01726 0.01817 Eigenvalues --- 0.02009 0.02140 0.02279 0.02495 0.05052 Eigenvalues --- 0.06986 0.07254 0.07345 0.07422 0.07505 Eigenvalues --- 0.11708 0.13607 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17035 0.22000 0.22250 Eigenvalues --- 0.22693 0.24491 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.31794 0.32328 0.34178 0.34269 Eigenvalues --- 0.34305 0.34382 0.34389 0.34565 0.35012 Eigenvalues --- 0.35088 0.35214 0.35583 0.35629 0.36299 Eigenvalues --- 0.37011 0.37235 0.39208 0.45479 0.51756 Eigenvalues --- 0.55216 0.57363 1.07643 RFO step: Lambda=-5.71303056D-04 EMin= 6.91461143D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02226653 RMS(Int)= 0.00016957 Iteration 2 RMS(Cart)= 0.00024385 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77753 0.00056 0.00000 0.00144 0.00144 2.77897 R2 2.78063 0.00032 0.00000 0.00082 0.00083 2.78146 R3 2.06387 -0.00089 0.00000 -0.00256 -0.00256 2.06130 R4 3.80825 0.00211 0.00000 0.01546 0.01546 3.82371 R5 2.54670 -0.00272 0.00000 -0.00491 -0.00492 2.54178 R6 2.04666 -0.00062 0.00000 -0.00173 -0.00173 2.04492 R7 2.71512 0.00073 0.00000 0.00191 0.00190 2.71702 R8 2.03616 -0.00118 0.00000 -0.00325 -0.00325 2.03291 R9 2.75048 -0.00007 0.00000 -0.00007 -0.00007 2.75041 R10 2.53090 -0.00356 0.00000 -0.00620 -0.00620 2.52470 R11 2.55265 -0.00211 0.00000 -0.00381 -0.00381 2.54885 R12 2.84523 -0.00167 0.00000 -0.00524 -0.00524 2.83999 R13 2.04739 -0.00060 0.00000 -0.00168 -0.00168 2.04571 R14 2.05655 -0.00008 0.00000 -0.00022 -0.00022 2.05634 R15 2.06818 -0.00056 0.00000 -0.00162 -0.00162 2.06656 R16 2.06878 -0.00070 0.00000 -0.00203 -0.00203 2.06676 R17 2.75493 -0.00606 0.00000 -0.01625 -0.01625 2.73868 R18 1.91423 0.00023 0.00000 0.00051 0.00051 1.91474 R19 2.25725 0.00837 0.00000 0.00777 0.00777 2.26502 R20 2.83549 -0.00194 0.00000 -0.00599 -0.00599 2.82950 R21 2.06691 -0.00083 0.00000 -0.00240 -0.00240 2.06450 R22 2.06678 -0.00076 0.00000 -0.00221 -0.00221 2.06457 R23 2.05329 -0.00001 0.00000 -0.00004 -0.00004 2.05325 A1 2.02037 0.00043 0.00000 0.00275 0.00275 2.02312 A2 1.95228 -0.00030 0.00000 -0.00414 -0.00414 1.94814 A3 1.86497 0.00003 0.00000 0.00363 0.00359 1.86856 A4 1.95156 -0.00024 0.00000 -0.00331 -0.00331 1.94825 A5 1.87228 0.00040 0.00000 0.00570 0.00567 1.87794 A6 1.78216 -0.00035 0.00000 -0.00455 -0.00453 1.77763 A7 2.12948 -0.00059 0.00000 -0.00314 -0.00317 2.12632 A8 2.05387 0.00034 0.00000 0.00185 0.00181 2.05567 A9 2.09983 0.00025 0.00000 0.00132 0.00128 2.10112 A10 2.09228 0.00056 0.00000 0.00241 0.00240 2.09468 A11 2.11593 -0.00072 0.00000 -0.00390 -0.00391 2.11201 A12 2.07495 0.00016 0.00000 0.00154 0.00153 2.07649 A13 2.11240 -0.00033 0.00000 -0.00118 -0.00117 2.11123 A14 2.12665 0.00149 0.00000 0.00588 0.00587 2.13253 A15 2.04413 -0.00116 0.00000 -0.00470 -0.00470 2.03943 A16 2.05857 0.00025 0.00000 0.00105 0.00105 2.05962 A17 2.10301 0.00024 0.00000 0.00094 0.00092 2.10393 A18 2.12158 -0.00048 0.00000 -0.00193 -0.00195 2.11962 A19 2.15293 -0.00032 0.00000 -0.00171 -0.00176 2.15117 A20 2.03757 0.00039 0.00000 0.00236 0.00228 2.03985 A21 2.09268 -0.00008 0.00000 -0.00057 -0.00064 2.09204 A22 1.92606 -0.00116 0.00000 -0.00617 -0.00617 1.91989 A23 1.95319 -0.00038 0.00000 -0.00302 -0.00303 1.95016 A24 1.95131 -0.00045 0.00000 -0.00319 -0.00320 1.94811 A25 1.86935 0.00093 0.00000 0.00656 0.00656 1.87591 A26 1.86743 0.00104 0.00000 0.00771 0.00771 1.87514 A27 1.89259 0.00015 0.00000 -0.00095 -0.00097 1.89162 A28 2.27121 0.00244 0.00000 0.01108 0.01108 2.28229 A29 2.02083 -0.00052 0.00000 -0.00117 -0.00117 2.01966 A30 1.99114 -0.00192 0.00000 -0.00990 -0.00990 1.98124 A31 2.11705 0.00341 0.00000 0.01361 0.01361 2.13065 A32 1.96378 -0.00206 0.00000 -0.00821 -0.00821 1.95557 A33 2.20236 -0.00135 0.00000 -0.00540 -0.00540 2.19695 A34 1.93068 -0.00093 0.00000 -0.00686 -0.00689 1.92379 A35 1.93214 -0.00095 0.00000 -0.00698 -0.00701 1.92512 A36 1.89756 0.00030 0.00000 0.00402 0.00402 1.90158 A37 1.88506 0.00025 0.00000 -0.00257 -0.00263 1.88242 A38 1.90895 0.00067 0.00000 0.00629 0.00630 1.91525 A39 1.90931 0.00068 0.00000 0.00636 0.00637 1.91568 D1 -0.01767 -0.00006 0.00000 0.01107 0.01108 -0.00660 D2 3.12633 -0.00033 0.00000 -0.00470 -0.00469 3.12164 D3 -2.28057 0.00018 0.00000 0.01729 0.01729 -2.26328 D4 0.86344 -0.00008 0.00000 0.00152 0.00152 0.86495 D5 2.06600 0.00072 0.00000 0.02265 0.02266 2.08865 D6 -1.07318 0.00046 0.00000 0.00688 0.00689 -1.06630 D7 0.01959 -0.00003 0.00000 -0.01389 -0.01390 0.00570 D8 -3.12656 0.00033 0.00000 0.00765 0.00766 -3.11890 D9 2.28283 -0.00030 0.00000 -0.02051 -0.02051 2.26232 D10 -0.86331 0.00005 0.00000 0.00104 0.00105 -0.86227 D11 -2.06008 -0.00062 0.00000 -0.02437 -0.02439 -2.08447 D12 1.07696 -0.00026 0.00000 -0.00282 -0.00283 1.07413 D13 -0.00190 0.00005 0.00000 -0.00514 -0.00513 -0.00703 D14 -3.13564 -0.00017 0.00000 -0.01222 -0.01221 3.13534 D15 3.13722 0.00032 0.00000 0.01104 0.01104 -3.13492 D16 0.00348 0.00010 0.00000 0.00395 0.00396 0.00744 D17 0.02131 0.00004 0.00000 0.00084 0.00084 0.02215 D18 -3.11762 -0.00003 0.00000 0.00041 0.00040 -3.11721 D19 -3.12795 0.00025 0.00000 0.00774 0.00775 -3.12020 D20 0.01631 0.00018 0.00000 0.00730 0.00731 0.02362 D21 -0.01936 -0.00012 0.00000 -0.00330 -0.00330 -0.02266 D22 3.12890 -0.00031 0.00000 -0.01471 -0.01473 3.11417 D23 3.11969 -0.00005 0.00000 -0.00288 -0.00287 3.11682 D24 -0.01524 -0.00024 0.00000 -0.01428 -0.01429 -0.02953 D25 -0.00064 -0.00005 0.00000 -0.00329 -0.00329 -0.00393 D26 3.13820 -0.00002 0.00000 -0.00173 -0.00172 3.13648 D27 -3.13966 -0.00012 0.00000 -0.00371 -0.00372 3.13980 D28 -0.00082 -0.00009 0.00000 -0.00215 -0.00215 -0.00297 D29 -0.00168 0.00012 0.00000 0.01023 0.01021 0.00853 D30 -3.13858 -0.00025 0.00000 -0.01197 -0.01197 3.13263 D31 3.13317 0.00032 0.00000 0.02178 0.02176 -3.12826 D32 -0.00373 -0.00005 0.00000 -0.00043 -0.00042 -0.00416 D33 -3.13078 0.00008 0.00000 -0.00127 -0.00127 -3.13205 D34 -1.05090 0.00023 0.00000 0.00091 0.00090 -1.05000 D35 1.07617 -0.00017 0.00000 -0.00481 -0.00481 1.07136 D36 0.01773 -0.00013 0.00000 -0.01311 -0.01311 0.00462 D37 2.09760 0.00003 0.00000 -0.01093 -0.01093 2.08667 D38 -2.05851 -0.00038 0.00000 -0.01665 -0.01664 -2.07516 D39 -0.00693 0.00005 0.00000 0.00437 0.00435 -0.00259 D40 3.13474 0.00009 0.00000 0.00882 0.00883 -3.13961 D41 3.13737 0.00002 0.00000 0.00281 0.00279 3.14017 D42 -0.00414 0.00006 0.00000 0.00726 0.00728 0.00314 D43 -1.04977 0.00042 0.00000 0.00265 0.00264 -1.04713 D44 1.03918 -0.00048 0.00000 -0.00954 -0.00951 1.02967 D45 3.13696 -0.00003 0.00000 -0.00344 -0.00343 3.13354 D46 2.09190 0.00046 0.00000 0.00737 0.00733 2.09923 D47 -2.10233 -0.00044 0.00000 -0.00483 -0.00481 -2.10715 D48 -0.00455 0.00001 0.00000 0.00128 0.00126 -0.00328 Item Value Threshold Converged? Maximum Force 0.008366 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.087821 0.001800 NO RMS Displacement 0.022292 0.001200 NO Predicted change in Energy=-2.875314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006500 -0.002717 -0.004067 2 6 0 -0.006192 -0.005606 1.466441 3 6 0 1.130434 -0.005772 2.185641 4 6 0 2.403900 -0.011829 1.518200 5 6 0 2.488008 0.009803 0.065338 6 6 0 1.335828 0.008701 -0.635888 7 1 0 1.363222 0.032881 -1.717814 8 6 0 3.824137 0.038742 -0.622046 9 1 0 3.687053 0.061690 -1.701300 10 1 0 4.402753 0.924532 -0.345480 11 1 0 4.418058 -0.848744 -0.385906 12 7 0 3.558878 -0.039799 2.189154 13 6 0 3.825517 -0.064298 3.613449 14 8 0 2.944535 -0.059160 4.426148 15 6 0 5.292916 -0.089190 3.910167 16 1 0 5.752302 -0.977145 3.469674 17 1 0 5.781413 0.788666 3.480808 18 1 0 5.435034 -0.098603 4.987325 19 1 0 4.397578 -0.046184 1.620657 20 1 0 1.105767 -0.002133 3.261123 21 1 0 -0.967829 0.005164 1.962563 22 1 0 -0.638281 0.777854 -0.410018 23 35 0 -0.944063 -1.683323 -0.609237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470566 0.000000 3 C 2.461312 1.345052 0.000000 4 C 2.839877 2.410655 1.437786 0.000000 5 C 2.482509 2.860832 2.517724 1.455455 0.000000 6 C 1.471883 2.494195 2.829032 2.404432 1.348791 7 H 2.186068 3.466447 3.910581 3.399529 2.108389 8 C 3.867553 4.362930 3.891159 2.569102 1.502856 9 H 4.053544 4.866125 4.652866 3.466565 2.135747 10 H 4.505928 4.856646 4.240296 2.888856 2.161423 11 H 4.508149 4.869914 4.258160 2.895321 2.160051 12 N 4.175042 3.637747 2.428684 1.336015 2.379037 13 C 5.260713 4.392617 3.050497 2.532552 3.792561 14 O 5.316205 4.179655 2.883346 2.958156 4.385183 15 C 6.578366 5.836037 4.506352 3.751520 4.760254 16 H 6.784587 6.173903 4.894280 3.993981 4.818629 17 H 6.791189 6.179394 4.892872 3.987508 4.808178 18 H 7.375104 6.481683 5.136890 4.607617 5.737828 19 H 4.682220 4.406656 3.315882 1.996605 2.463455 20 H 3.445265 2.111243 1.075771 2.173252 3.481921 21 H 2.194769 1.082127 2.110117 3.400927 3.942371 22 H 1.090794 2.129424 3.237262 3.687342 3.254158 23 Br 2.023422 2.828918 3.863814 4.304502 3.885979 6 7 8 9 10 6 C 0.000000 7 H 1.082543 0.000000 8 C 2.488529 2.693853 0.000000 9 H 2.581893 2.324068 1.088167 0.000000 10 H 3.213894 3.452114 1.093576 1.759253 0.000000 11 H 3.209026 3.447211 1.093680 1.758841 1.773803 12 N 3.595159 4.482252 2.824779 3.893888 2.840146 13 C 4.925520 5.873219 4.236749 5.318045 4.121178 14 O 5.311944 6.344863 5.125187 6.173456 5.085517 15 C 6.027831 6.865243 4.765987 5.838674 4.464365 16 H 6.110056 6.869804 4.635949 5.664222 4.471360 17 H 6.108908 6.864203 4.607247 5.636407 4.069354 18 H 6.959564 7.845752 5.837713 6.915116 5.527316 19 H 3.803856 4.512090 2.316411 3.398806 2.192717 20 H 3.903811 4.985712 4.740275 5.593993 4.973571 21 H 3.472578 4.356575 5.444655 5.924105 5.917386 22 H 2.130662 2.504263 4.528180 4.570429 5.043580 23 Br 2.839288 3.081860 5.069655 5.068028 5.954739 11 12 13 14 15 11 H 0.000000 12 N 2.832582 0.000000 13 C 4.118411 1.449246 0.000000 14 O 5.094171 2.319899 1.198597 0.000000 15 C 4.449555 2.443607 1.497305 2.404586 0.000000 16 H 4.081935 2.707298 2.136928 3.105011 1.092489 17 H 4.414898 2.700812 2.137913 3.108110 1.092524 18 H 5.519833 3.369448 2.116425 2.553245 1.086534 19 H 2.161207 1.013237 2.073356 3.159475 2.458726 20 H 4.998885 2.677366 2.743180 2.177522 4.238049 21 H 5.937361 4.532598 5.070150 4.623850 6.557362 22 H 5.311588 5.004038 6.068196 6.076649 7.388834 23 Br 5.431275 5.550553 6.572763 6.566141 7.865506 16 17 18 19 20 16 H 0.000000 17 H 1.766086 0.000000 18 H 1.782065 1.782363 0.000000 19 H 2.474031 2.464170 3.523282 0.000000 20 H 4.752308 4.747135 4.661720 3.678191 0.000000 21 H 6.956758 6.962127 7.082134 5.376536 2.446654 22 H 7.679296 7.506738 8.172188 5.492045 4.138522 23 Br 7.872580 8.250529 8.632828 6.015462 4.691257 21 22 23 21 H 0.000000 22 H 2.516901 0.000000 23 Br 3.076639 2.488088 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 -1.627343 -0.018879 0.895850 2 6 0 -0.753522 -1.201232 0.863586 3 6 0 0.554093 -1.108892 0.562285 4 6 0 1.132036 0.170472 0.251740 5 6 0 0.327816 1.383134 0.283833 6 6 0 -0.981239 1.267144 0.587411 7 1 0 -1.605542 2.150603 0.627963 8 6 0 0.949487 2.719870 -0.008122 9 1 0 0.199880 3.504540 0.072444 10 1 0 1.750362 2.956902 0.697798 11 1 0 1.359389 2.760972 -1.021250 12 7 0 2.418838 0.308394 -0.080002 13 6 0 3.475344 -0.676070 -0.202236 14 8 0 3.286758 -1.841326 0.005722 15 6 0 4.778340 -0.055544 -0.601074 16 1 0 4.677693 0.447008 -1.565876 17 1 0 5.083660 0.691392 0.135454 18 1 0 5.533452 -0.833776 -0.669758 19 1 0 2.721438 1.253632 -0.283982 20 1 0 1.182558 -1.981883 0.548114 21 1 0 -1.193367 -2.160197 1.104260 22 1 0 -2.201331 0.031513 1.822041 23 35 0 -3.081834 -0.317968 -0.478646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4976570 0.3047592 0.2695222 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 938.7970093573 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.43D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001950 -0.000624 0.000805 Ang= -0.25 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= 11255907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1037 741. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1578 927. Error on total polarization charges = 0.01466 SCF Done: E(RB3LYP) = -3053.67008137 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000902605 -0.000450038 0.000202449 2 6 -0.000221231 0.000091746 0.000137623 3 6 0.000597511 0.000185653 -0.000240594 4 6 0.000776202 -0.000318727 0.000134962 5 6 -0.000250103 0.000549282 -0.000002167 6 6 -0.000638910 0.000222141 -0.000044589 7 1 -0.000069925 -0.000263327 0.000015009 8 6 0.000330773 -0.000102918 -0.000567325 9 1 -0.000043955 -0.000081151 0.000181672 10 1 -0.000055448 -0.000012205 0.000103696 11 1 0.000169919 0.000054197 -0.000072232 12 7 -0.001080944 -0.000255344 0.002895974 13 6 0.001806608 0.000614850 -0.005465568 14 8 -0.002875065 -0.000195897 0.001389812 15 6 0.000185057 -0.000102788 0.001350799 16 1 0.000220885 -0.000100819 -0.000117009 17 1 0.000106563 0.000072300 -0.000173025 18 1 0.000106531 -0.000014184 -0.000254428 19 1 0.000055852 0.000018129 0.000107661 20 1 0.000286522 0.000006204 0.000669607 21 1 0.000011438 -0.000222595 -0.000081851 22 1 -0.000130887 0.000016899 -0.000093613 23 35 -0.000189998 0.000288591 -0.000076865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465568 RMS 0.000931943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003305770 RMS 0.000685198 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= -2.81D-04 DEPred=-2.88D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 5.0454D-01 2.4503D-01 Trust test= 9.79D-01 RLast= 8.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00759 0.00826 0.00923 0.01195 Eigenvalues --- 0.01451 0.01575 0.01722 0.01726 0.01803 Eigenvalues --- 0.02022 0.02131 0.02274 0.02493 0.05026 Eigenvalues --- 0.06899 0.07093 0.07298 0.07418 0.07493 Eigenvalues --- 0.11696 0.13345 0.15483 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16102 0.17121 0.22027 0.22694 Eigenvalues --- 0.22759 0.24282 0.24512 0.25000 0.25000 Eigenvalues --- 0.30267 0.31815 0.32022 0.33925 0.34216 Eigenvalues --- 0.34287 0.34323 0.34386 0.34527 0.35012 Eigenvalues --- 0.35082 0.35202 0.35501 0.35610 0.35854 Eigenvalues --- 0.37006 0.38449 0.42352 0.45494 0.51751 Eigenvalues --- 0.55709 0.56761 1.01128 RFO step: Lambda=-1.69707050D-04 EMin= 6.88950918D-03 Quartic linear search produced a step of -0.02660. Iteration 1 RMS(Cart)= 0.01466948 RMS(Int)= 0.00006130 Iteration 2 RMS(Cart)= 0.00009872 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77897 -0.00005 -0.00004 0.00022 0.00018 2.77914 R2 2.78146 -0.00028 -0.00002 -0.00056 -0.00058 2.78087 R3 2.06130 0.00013 0.00007 -0.00046 -0.00039 2.06091 R4 3.82371 -0.00013 -0.00041 0.00403 0.00362 3.82734 R5 2.54178 -0.00011 0.00013 -0.00181 -0.00168 2.54010 R6 2.04492 -0.00005 0.00005 -0.00069 -0.00065 2.04428 R7 2.71702 -0.00058 -0.00005 -0.00075 -0.00080 2.71622 R8 2.03291 0.00066 0.00009 0.00073 0.00082 2.03373 R9 2.75041 0.00039 0.00000 0.00110 0.00110 2.75151 R10 2.52470 -0.00140 0.00016 -0.00438 -0.00422 2.52049 R11 2.54885 0.00037 0.00010 -0.00054 -0.00044 2.54840 R12 2.83999 0.00051 0.00014 -0.00012 0.00002 2.84000 R13 2.04571 -0.00002 0.00004 -0.00061 -0.00056 2.04515 R14 2.05634 -0.00018 0.00001 -0.00056 -0.00055 2.05579 R15 2.06656 -0.00002 0.00004 -0.00058 -0.00054 2.06602 R16 2.06676 0.00004 0.00005 -0.00055 -0.00049 2.06626 R17 2.73868 -0.00331 0.00043 -0.01388 -0.01344 2.72523 R18 1.91474 -0.00001 -0.00001 0.00014 0.00012 1.91486 R19 2.26502 0.00305 -0.00021 0.00527 0.00506 2.27008 R20 2.82950 0.00077 0.00016 0.00039 0.00055 2.83005 R21 2.06450 0.00023 0.00006 -0.00013 -0.00006 2.06444 R22 2.06457 0.00017 0.00006 -0.00024 -0.00018 2.06439 R23 2.05325 -0.00024 0.00000 -0.00067 -0.00067 2.05258 A1 2.02312 0.00027 -0.00007 0.00247 0.00238 2.02550 A2 1.94814 -0.00008 0.00011 -0.00199 -0.00187 1.94627 A3 1.86856 -0.00003 -0.00010 0.00220 0.00209 1.87066 A4 1.94825 -0.00011 0.00009 -0.00193 -0.00184 1.94641 A5 1.87794 0.00011 -0.00015 0.00364 0.00348 1.88143 A6 1.77763 -0.00023 0.00012 -0.00482 -0.00470 1.77293 A7 2.12632 -0.00021 0.00008 -0.00235 -0.00227 2.12404 A8 2.05567 0.00004 -0.00005 0.00083 0.00078 2.05646 A9 2.10112 0.00017 -0.00003 0.00147 0.00143 2.10255 A10 2.09468 0.00006 -0.00006 0.00091 0.00084 2.09553 A11 2.11201 0.00028 0.00010 0.00054 0.00064 2.11266 A12 2.07649 -0.00034 -0.00004 -0.00145 -0.00149 2.07500 A13 2.11123 0.00037 0.00003 0.00116 0.00119 2.11242 A14 2.13253 -0.00254 -0.00016 -0.00802 -0.00818 2.12435 A15 2.03943 0.00217 0.00013 0.00687 0.00699 2.04642 A16 2.05962 -0.00051 -0.00003 -0.00153 -0.00157 2.05806 A17 2.10393 0.00053 -0.00002 0.00229 0.00227 2.10620 A18 2.11962 -0.00002 0.00005 -0.00076 -0.00070 2.11892 A19 2.15117 0.00002 0.00005 -0.00065 -0.00061 2.15056 A20 2.03985 -0.00008 -0.00006 0.00031 0.00025 2.04010 A21 2.09204 0.00007 0.00002 0.00026 0.00028 2.09232 A22 1.91989 -0.00011 0.00016 -0.00264 -0.00248 1.91741 A23 1.95016 -0.00017 0.00008 -0.00206 -0.00198 1.94818 A24 1.94811 0.00029 0.00009 0.00078 0.00086 1.94897 A25 1.87591 0.00013 -0.00017 0.00284 0.00266 1.87857 A26 1.87514 -0.00007 -0.00021 0.00217 0.00197 1.87711 A27 1.89162 -0.00008 0.00003 -0.00083 -0.00080 1.89082 A28 2.28229 -0.00222 -0.00029 -0.00625 -0.00654 2.27575 A29 2.01966 0.00123 0.00003 0.00523 0.00526 2.02492 A30 1.98124 0.00100 0.00026 0.00102 0.00128 1.98252 A31 2.13065 -0.00192 -0.00036 -0.00306 -0.00345 2.12720 A32 1.95557 0.00176 0.00022 0.00420 0.00439 1.95995 A33 2.19695 0.00017 0.00014 -0.00108 -0.00096 2.19600 A34 1.92379 0.00012 0.00018 -0.00166 -0.00149 1.92230 A35 1.92512 -0.00006 0.00019 -0.00280 -0.00262 1.92251 A36 1.90158 0.00022 -0.00011 0.00296 0.00286 1.90444 A37 1.88242 -0.00015 0.00007 -0.00242 -0.00235 1.88007 A38 1.91525 -0.00011 -0.00017 0.00171 0.00154 1.91679 A39 1.91568 -0.00003 -0.00017 0.00219 0.00202 1.91770 D1 -0.00660 -0.00001 -0.00029 0.00787 0.00757 0.00097 D2 3.12164 0.00001 0.00012 0.00330 0.00343 3.12507 D3 -2.26328 -0.00003 -0.00046 0.01029 0.00983 -2.25345 D4 0.86495 -0.00001 -0.00004 0.00573 0.00569 0.87065 D5 2.08865 0.00029 -0.00060 0.01573 0.01512 2.10378 D6 -1.06630 0.00031 -0.00018 0.01117 0.01099 -1.05531 D7 0.00570 -0.00000 0.00037 -0.00929 -0.00892 -0.00322 D8 -3.11890 -0.00005 -0.00020 -0.00400 -0.00421 -3.12310 D9 2.26232 0.00003 0.00055 -0.01174 -0.01120 2.25113 D10 -0.86227 -0.00002 -0.00003 -0.00646 -0.00649 -0.86875 D11 -2.08447 -0.00023 0.00065 -0.01640 -0.01576 -2.10023 D12 1.07413 -0.00028 0.00008 -0.01112 -0.01105 1.06308 D13 -0.00703 -0.00001 0.00014 -0.00442 -0.00428 -0.01131 D14 3.13534 0.00000 0.00032 -0.00490 -0.00457 3.13077 D15 -3.13492 -0.00004 -0.00029 0.00026 -0.00003 -3.13495 D16 0.00744 -0.00002 -0.00011 -0.00022 -0.00032 0.00712 D17 0.02215 0.00005 -0.00002 0.00167 0.00166 0.02381 D18 -3.11721 -0.00002 -0.00001 -0.00057 -0.00057 -3.11778 D19 -3.12020 0.00004 -0.00021 0.00215 0.00194 -3.11825 D20 0.02362 -0.00003 -0.00019 -0.00009 -0.00028 0.02334 D21 -0.02266 -0.00006 0.00009 -0.00283 -0.00275 -0.02541 D22 3.11417 -0.00001 0.00039 -0.00270 -0.00231 3.11186 D23 3.11682 0.00000 0.00008 -0.00073 -0.00064 3.11618 D24 -0.02953 0.00005 0.00038 -0.00059 -0.00020 -0.02974 D25 -0.00393 -0.00000 0.00009 -0.00198 -0.00190 -0.00583 D26 3.13648 0.00005 0.00005 0.00167 0.00171 3.13820 D27 3.13980 -0.00007 0.00010 -0.00413 -0.00403 3.13577 D28 -0.00297 -0.00001 0.00006 -0.00048 -0.00042 -0.00339 D29 0.00853 0.00003 -0.00027 0.00689 0.00661 0.01514 D30 3.13263 0.00009 0.00032 0.00145 0.00176 3.13439 D31 -3.12826 -0.00002 -0.00058 0.00674 0.00616 -3.12210 D32 -0.00416 0.00003 0.00001 0.00130 0.00131 -0.00285 D33 -3.13205 -0.00003 0.00003 -0.00440 -0.00436 -3.13641 D34 -1.05000 -0.00004 -0.00002 -0.00390 -0.00392 -1.05393 D35 1.07136 -0.00005 0.00013 -0.00588 -0.00575 1.06561 D36 0.00462 0.00002 0.00035 -0.00425 -0.00391 0.00071 D37 2.08667 0.00001 0.00029 -0.00376 -0.00347 2.08320 D38 -2.07516 -0.00000 0.00044 -0.00573 -0.00529 -2.08045 D39 -0.00259 0.00013 -0.00012 0.01383 0.01371 0.01112 D40 -3.13961 -0.00000 -0.00024 0.00084 0.00061 -3.13901 D41 3.14017 0.00007 -0.00007 0.01024 0.01016 -3.13285 D42 0.00314 -0.00006 -0.00019 -0.00275 -0.00294 0.00020 D43 -1.04713 0.00013 -0.00007 0.00798 0.00791 -1.03922 D44 1.02967 -0.00002 0.00025 0.00219 0.00245 1.03213 D45 3.13354 0.00005 0.00009 0.00504 0.00513 3.13867 D46 2.09923 -0.00000 -0.00019 -0.00560 -0.00580 2.09343 D47 -2.10715 -0.00015 0.00013 -0.01139 -0.01126 -2.11841 D48 -0.00328 -0.00008 -0.00003 -0.00854 -0.00858 -0.01186 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.044066 0.001800 NO RMS Displacement 0.014666 0.001200 NO Predicted change in Energy=-8.510417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011466 -0.002745 0.004250 2 6 0 0.004656 -0.009709 1.474877 3 6 0 1.145010 -0.008939 2.186470 4 6 0 2.414464 -0.015226 1.512339 5 6 0 2.492475 0.007209 0.058567 6 6 0 1.336490 0.003790 -0.635905 7 1 0 1.357330 0.026800 -1.717705 8 6 0 3.824091 0.038868 -0.637423 9 1 0 3.677426 0.057499 -1.715205 10 1 0 4.399472 0.928015 -0.366048 11 1 0 4.424020 -0.844310 -0.401523 12 7 0 3.565675 -0.041686 2.185385 13 6 0 3.817862 -0.061644 3.605155 14 8 0 2.924467 -0.067210 4.408194 15 6 0 5.281357 -0.085701 3.922015 16 1 0 5.746702 -0.971373 3.483271 17 1 0 5.772787 0.792843 3.497678 18 1 0 5.411716 -0.097003 5.000283 19 1 0 4.408983 -0.047115 1.623618 20 1 0 1.127765 -0.004099 3.262524 21 1 0 -0.954273 0.001192 1.975470 22 1 0 -0.629593 0.784069 -0.394929 23 35 0 -0.962877 -1.669997 -0.606426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470659 0.000000 3 C 2.459074 1.344162 0.000000 4 C 2.837056 2.410105 1.437361 0.000000 5 C 2.481624 2.862772 2.518709 1.456037 0.000000 6 C 1.471574 2.495869 2.828891 2.403610 1.348556 7 H 2.185716 3.467512 3.910108 3.398895 2.108099 8 C 3.866470 4.364889 3.892831 2.571275 1.502866 9 H 4.049620 4.865222 4.651948 3.466613 2.133754 10 H 4.500893 4.856206 4.240844 2.891073 2.159819 11 H 4.510379 4.873214 4.259984 2.896302 2.160471 12 N 4.170284 3.631349 2.420887 1.333783 2.382751 13 C 5.240099 4.368217 3.026481 2.520230 3.786777 14 O 5.280574 4.139197 2.847091 2.940881 4.371661 15 C 6.567154 5.817029 4.486355 3.745742 4.765787 16 H 6.777519 6.158696 4.876838 3.987807 4.824543 17 H 6.784529 6.164994 4.876315 3.984079 4.817173 18 H 7.357441 6.455416 5.111759 4.599561 5.740504 19 H 4.686414 4.406996 3.312368 1.997876 2.474942 20 H 3.444194 2.111181 1.076202 2.172294 3.482513 21 H 2.195080 1.081784 2.109884 3.400463 3.943935 22 H 1.090586 2.128035 3.231362 3.680058 3.249074 23 Br 2.025339 2.832754 3.873315 4.316695 3.898037 6 7 8 9 10 6 C 0.000000 7 H 1.082246 0.000000 8 C 2.487849 2.692966 0.000000 9 H 2.578324 2.320301 1.087875 0.000000 10 H 3.210744 3.448739 1.093293 1.760504 0.000000 11 H 3.210460 3.449023 1.093420 1.759666 1.772850 12 N 3.595971 4.485041 2.835756 3.903451 2.854006 13 C 4.914069 5.864715 4.243773 5.323547 4.133781 14 O 5.288634 6.323876 5.126288 6.170780 5.095047 15 C 6.028650 6.871469 4.788279 5.862709 4.493642 16 H 6.112980 6.878452 4.658019 5.688993 4.498884 17 H 6.114724 6.876286 4.633029 5.666165 4.102760 18 H 6.955878 7.847595 5.858561 6.937537 5.556330 19 H 3.814217 4.525759 2.337049 3.419629 2.215793 20 H 3.904020 4.985613 4.741477 5.593063 4.973875 21 H 3.473741 4.357030 5.446227 5.922575 5.916443 22 H 2.128941 2.504208 4.522105 4.563053 5.031208 23 Br 2.844207 3.081788 5.082936 5.074055 5.963408 11 12 13 14 15 11 H 0.000000 12 N 2.841312 0.000000 13 C 4.127161 1.442131 0.000000 14 O 5.097639 2.313586 1.201273 0.000000 15 C 4.472526 2.441595 1.497597 2.406583 0.000000 16 H 4.105759 2.702907 2.136091 3.104514 1.092455 17 H 4.438830 2.699981 2.136219 3.111536 1.092431 18 H 5.541977 3.366687 2.118491 2.556924 1.086178 19 H 2.176452 1.013302 2.067879 3.155639 2.458689 20 H 4.999649 2.665529 2.712440 2.131827 4.206414 21 H 5.940623 4.525023 5.043123 4.579023 6.532968 22 H 5.309489 4.994013 6.041173 6.035397 7.371014 23 Br 5.453659 5.563576 6.571124 6.544218 7.874467 16 17 18 19 20 16 H 0.000000 17 H 1.764468 0.000000 18 H 1.782712 1.783261 0.000000 19 H 2.470234 2.465277 3.522759 0.000000 20 H 4.724292 4.718755 4.623924 3.668004 0.000000 21 H 6.937032 6.942418 7.048755 5.375002 2.447737 22 H 7.666757 7.492860 8.147516 5.491143 4.133579 23 Br 7.888736 8.263076 8.633941 6.038520 4.702634 21 22 23 21 H 0.000000 22 H 2.517361 0.000000 23 Br 3.075571 2.485608 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 -1.616097 -0.016660 0.887713 2 6 0 -0.740498 -1.197741 0.852906 3 6 0 0.566270 -1.099610 0.553743 4 6 0 1.139741 0.181356 0.243480 5 6 0 0.332461 1.392695 0.275095 6 6 0 -0.976656 1.271369 0.575260 7 1 0 -1.604745 2.151847 0.614215 8 6 0 0.948816 2.732616 -0.013559 9 1 0 0.192995 3.511297 0.063012 10 1 0 1.744050 2.971866 0.697534 11 1 0 1.365835 2.776055 -1.023398 12 7 0 2.425983 0.313002 -0.083978 13 6 0 3.468104 -0.677634 -0.195176 14 8 0 3.259555 -1.843288 0.006854 15 6 0 4.782053 -0.078104 -0.591280 16 1 0 4.689960 0.425823 -1.556182 17 1 0 5.092873 0.667013 0.144652 18 1 0 5.527141 -0.865726 -0.656686 19 1 0 2.738320 1.254912 -0.288993 20 1 0 1.199591 -1.969641 0.540962 21 1 0 -1.177567 -2.157631 1.093404 22 1 0 -2.183242 0.033455 1.817881 23 35 0 -3.087677 -0.322677 -0.469785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4980400 0.3050712 0.2692919 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 938.9126232508 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= 1.17D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.55D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001666 -0.000379 0.000363 Ang= 0.20 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= 11221068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1715 1384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1596 1185. Error on total polarization charges = 0.01469 SCF Done: E(RB3LYP) = -3053.67012276 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000071599 -0.001074488 0.000042759 2 6 -0.000422456 0.000257549 -0.001088527 3 6 -0.000025407 0.000114255 0.000206651 4 6 -0.001471175 0.000064515 -0.000885080 5 6 0.000181100 0.000153431 0.000759553 6 6 -0.000998225 0.000314639 0.000261236 7 1 -0.000071163 -0.000219737 -0.000171276 8 6 0.000121095 -0.000118086 0.000097279 9 1 0.000220872 -0.000041686 -0.000012030 10 1 0.000079943 0.000115906 0.000004644 11 1 0.000174039 -0.000089112 -0.000078096 12 7 0.001321411 0.000211575 0.000889941 13 6 0.000046800 -0.001334534 -0.000934491 14 8 0.000451749 0.000439183 0.000836719 15 6 -0.000153017 0.000535212 0.000570732 16 1 0.000202571 -0.000260286 0.000049954 17 1 0.000378707 0.000205919 0.000051582 18 1 0.000037536 0.000025087 -0.000119305 19 1 -0.000077286 0.000112502 -0.000297398 20 1 0.000046854 -0.000073843 -0.000133256 21 1 -0.000181113 -0.000208463 -0.000013510 22 1 -0.000205623 0.000336369 -0.000159156 23 35 0.000271186 0.000534092 0.000121077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471175 RMS 0.000476752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439361 RMS 0.000514947 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= -4.14D-05 DEPred=-8.51D-05 R= 4.86D-01 Trust test= 4.86D-01 RLast= 5.19D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00679 0.00756 0.00857 0.00931 0.01121 Eigenvalues --- 0.01456 0.01582 0.01718 0.01727 0.01854 Eigenvalues --- 0.02026 0.02132 0.02274 0.02499 0.04983 Eigenvalues --- 0.06681 0.07083 0.07313 0.07458 0.07487 Eigenvalues --- 0.11704 0.13795 0.15511 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16464 0.17184 0.21428 0.22666 Eigenvalues --- 0.22785 0.23634 0.24508 0.25000 0.26096 Eigenvalues --- 0.29180 0.31953 0.33017 0.34209 0.34285 Eigenvalues --- 0.34317 0.34385 0.34500 0.35001 0.35040 Eigenvalues --- 0.35140 0.35381 0.35606 0.35769 0.36190 Eigenvalues --- 0.37215 0.38786 0.45435 0.48146 0.51866 Eigenvalues --- 0.56488 0.66499 0.96841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.53093517D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86499 0.13501 Iteration 1 RMS(Cart)= 0.00912229 RMS(Int)= 0.00004769 Iteration 2 RMS(Cart)= 0.00007685 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77914 -0.00041 -0.00002 -0.00070 -0.00072 2.77842 R2 2.78087 -0.00052 0.00008 -0.00123 -0.00115 2.77972 R3 2.06091 0.00043 0.00005 0.00069 0.00075 2.06166 R4 3.82734 -0.00061 -0.00049 -0.00180 -0.00229 3.82504 R5 2.54010 0.00109 0.00023 0.00073 0.00096 2.54106 R6 2.04428 0.00015 0.00009 0.00006 0.00015 2.04442 R7 2.71622 0.00045 0.00011 0.00040 0.00051 2.71673 R8 2.03373 -0.00013 -0.00011 0.00015 0.00004 2.03377 R9 2.75151 -0.00046 -0.00015 -0.00034 -0.00049 2.75102 R10 2.52049 0.00244 0.00057 0.00121 0.00178 2.52227 R11 2.54840 0.00075 0.00006 0.00075 0.00081 2.54921 R12 2.84000 0.00052 -0.00000 0.00116 0.00116 2.84116 R13 2.04515 0.00016 0.00008 0.00011 0.00019 2.04534 R14 2.05579 -0.00002 0.00007 -0.00024 -0.00017 2.05562 R15 2.06602 0.00013 0.00007 0.00007 0.00014 2.06617 R16 2.06626 0.00016 0.00007 0.00014 0.00021 2.06647 R17 2.72523 0.00062 0.00182 -0.00384 -0.00202 2.72321 R18 1.91486 0.00010 -0.00002 0.00018 0.00016 1.91502 R19 2.27008 0.00022 -0.00068 0.00194 0.00126 2.27134 R20 2.83005 0.00057 -0.00007 0.00147 0.00139 2.83144 R21 2.06444 0.00028 0.00001 0.00055 0.00056 2.06500 R22 2.06439 0.00031 0.00002 0.00056 0.00058 2.06498 R23 2.05258 -0.00012 0.00009 -0.00047 -0.00038 2.05220 A1 2.02550 -0.00018 -0.00032 0.00027 -0.00005 2.02545 A2 1.94627 0.00007 0.00025 -0.00043 -0.00018 1.94609 A3 1.87066 0.00012 -0.00028 0.00123 0.00095 1.87161 A4 1.94641 0.00004 0.00025 -0.00069 -0.00045 1.94596 A5 1.88143 0.00002 -0.00047 0.00137 0.00090 1.88232 A6 1.77293 -0.00005 0.00063 -0.00184 -0.00120 1.77173 A7 2.12404 0.00019 0.00031 -0.00021 0.00010 2.12414 A8 2.05646 -0.00019 -0.00011 -0.00040 -0.00051 2.05595 A9 2.10255 -0.00000 -0.00019 0.00063 0.00044 2.10299 A10 2.09553 -0.00007 -0.00011 0.00021 0.00009 2.09562 A11 2.11266 0.00008 -0.00009 0.00056 0.00047 2.11312 A12 2.07500 -0.00001 0.00020 -0.00076 -0.00056 2.07444 A13 2.11242 -0.00043 -0.00016 -0.00054 -0.00070 2.11172 A14 2.12435 0.00217 0.00110 0.00222 0.00332 2.12767 A15 2.04642 -0.00174 -0.00094 -0.00168 -0.00262 2.04379 A16 2.05806 0.00031 0.00021 0.00011 0.00032 2.05838 A17 2.10620 -0.00068 -0.00031 -0.00085 -0.00116 2.10504 A18 2.11892 0.00037 0.00009 0.00075 0.00084 2.11977 A19 2.15056 0.00017 0.00008 0.00015 0.00023 2.15079 A20 2.04010 -0.00016 -0.00003 -0.00040 -0.00043 2.03967 A21 2.09232 -0.00001 -0.00004 0.00030 0.00026 2.09258 A22 1.91741 0.00028 0.00033 0.00031 0.00065 1.91806 A23 1.94818 -0.00004 0.00027 -0.00087 -0.00061 1.94758 A24 1.94897 0.00014 -0.00012 0.00093 0.00081 1.94978 A25 1.87857 -0.00011 -0.00036 0.00049 0.00013 1.87870 A26 1.87711 -0.00021 -0.00027 -0.00022 -0.00049 1.87663 A27 1.89082 -0.00007 0.00011 -0.00063 -0.00053 1.89029 A28 2.27575 0.00205 0.00088 0.00320 0.00408 2.27983 A29 2.02492 -0.00131 -0.00071 -0.00204 -0.00275 2.02216 A30 1.98252 -0.00075 -0.00017 -0.00116 -0.00134 1.98118 A31 2.12720 0.00083 0.00047 0.00056 0.00092 2.12812 A32 1.95995 0.00043 -0.00059 0.00304 0.00235 1.96230 A33 2.19600 -0.00125 0.00013 -0.00341 -0.00338 2.19262 A34 1.92230 0.00011 0.00020 0.00006 0.00026 1.92257 A35 1.92251 0.00043 0.00035 0.00108 0.00143 1.92394 A36 1.90444 -0.00007 -0.00039 0.00049 0.00010 1.90454 A37 1.88007 -0.00013 0.00032 -0.00086 -0.00055 1.87952 A38 1.91679 -0.00014 -0.00021 -0.00052 -0.00072 1.91606 A39 1.91770 -0.00021 -0.00027 -0.00027 -0.00054 1.91716 D1 0.00097 -0.00002 -0.00102 0.00303 0.00201 0.00298 D2 3.12507 0.00007 -0.00046 0.00454 0.00408 3.12915 D3 -2.25345 0.00002 -0.00133 0.00419 0.00286 -2.25059 D4 0.87065 0.00011 -0.00077 0.00570 0.00493 0.87558 D5 2.10378 -0.00002 -0.00204 0.00589 0.00385 2.10763 D6 -1.05531 0.00006 -0.00148 0.00740 0.00592 -1.04939 D7 -0.00322 0.00004 0.00120 -0.00323 -0.00202 -0.00525 D8 -3.12310 -0.00008 0.00057 -0.00574 -0.00517 -3.12827 D9 2.25113 0.00002 0.00151 -0.00426 -0.00274 2.24838 D10 -0.86875 -0.00010 0.00088 -0.00677 -0.00589 -0.87464 D11 -2.10023 -0.00001 0.00213 -0.00603 -0.00390 -2.10413 D12 1.06308 -0.00012 0.00149 -0.00854 -0.00704 1.05604 D13 -0.01131 -0.00000 0.00058 -0.00165 -0.00107 -0.01238 D14 3.13077 0.00006 0.00062 0.00035 0.00097 3.13174 D15 -3.13495 -0.00009 0.00000 -0.00319 -0.00319 -3.13814 D16 0.00712 -0.00002 0.00004 -0.00119 -0.00115 0.00598 D17 0.02381 0.00000 -0.00022 0.00021 -0.00002 0.02379 D18 -3.11778 0.00004 0.00008 0.00098 0.00105 -3.11673 D19 -3.11825 -0.00006 -0.00026 -0.00175 -0.00201 -3.12026 D20 0.02334 -0.00002 0.00004 -0.00098 -0.00094 0.02240 D21 -0.02541 0.00001 0.00037 -0.00034 0.00003 -0.02538 D22 3.11186 0.00008 0.00031 0.00306 0.00338 3.11524 D23 3.11618 -0.00003 0.00009 -0.00107 -0.00098 3.11519 D24 -0.02974 0.00004 0.00003 0.00233 0.00236 -0.02738 D25 -0.00583 -0.00000 0.00026 -0.00125 -0.00100 -0.00682 D26 3.13820 0.00005 -0.00023 0.00202 0.00178 3.13998 D27 3.13577 0.00004 0.00054 -0.00051 0.00003 3.13580 D28 -0.00339 0.00009 0.00006 0.00275 0.00281 -0.00058 D29 0.01514 -0.00003 -0.00089 0.00195 0.00106 0.01619 D30 3.13439 0.00009 -0.00024 0.00452 0.00428 3.13868 D31 -3.12210 -0.00009 -0.00083 -0.00148 -0.00231 -3.12442 D32 -0.00285 0.00002 -0.00018 0.00109 0.00092 -0.00193 D33 -3.13641 -0.00005 0.00059 -0.00411 -0.00352 -3.13993 D34 -1.05393 -0.00003 0.00053 -0.00385 -0.00332 -1.05725 D35 1.06561 -0.00005 0.00078 -0.00463 -0.00386 1.06176 D36 0.00071 0.00002 0.00053 -0.00059 -0.00006 0.00065 D37 2.08320 0.00004 0.00047 -0.00033 0.00014 2.08333 D38 -2.08045 0.00002 0.00071 -0.00111 -0.00039 -2.08084 D39 0.01112 -0.00015 -0.00185 -0.00765 -0.00952 0.00160 D40 -3.13901 0.00022 -0.00008 0.01604 0.01598 -3.12302 D41 -3.13285 -0.00020 -0.00137 -0.01085 -0.01225 3.13808 D42 0.00020 0.00017 0.00040 0.01284 0.01325 0.01346 D43 -1.03922 -0.00033 -0.00107 -0.01536 -0.01642 -1.05564 D44 1.03213 -0.00016 -0.00033 -0.01572 -0.01604 1.01609 D45 3.13867 -0.00019 -0.00069 -0.01507 -0.01575 3.12292 D46 2.09343 0.00006 0.00078 0.00947 0.01024 2.10367 D47 -2.11841 0.00024 0.00152 0.00911 0.01062 -2.10779 D48 -0.01186 0.00021 0.00116 0.00976 0.01091 -0.00096 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.033281 0.001800 NO RMS Displacement 0.009115 0.001200 NO Predicted change in Energy=-3.773811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009835 0.001593 0.001665 2 6 0 -0.000183 -0.010822 1.471854 3 6 0 1.138978 -0.013179 2.186308 4 6 0 2.410259 -0.018838 1.515044 5 6 0 2.490709 0.007584 0.061730 6 6 0 1.335739 0.007279 -0.635269 7 1 0 1.358533 0.029281 -1.717151 8 6 0 3.824924 0.035528 -0.630759 9 1 0 3.682084 0.054432 -1.708960 10 1 0 4.401586 0.923294 -0.357287 11 1 0 4.422615 -0.848879 -0.393276 12 7 0 3.562880 -0.049498 2.187366 13 6 0 3.822000 -0.074160 3.604725 14 8 0 2.933032 -0.070778 4.413664 15 6 0 5.287193 -0.079812 3.918061 16 1 0 5.760964 -0.965228 3.487145 17 1 0 5.769831 0.799352 3.484233 18 1 0 5.420506 -0.079392 4.995825 19 1 0 4.404195 -0.052309 1.622445 20 1 0 1.119785 -0.013219 3.262361 21 1 0 -0.960544 -0.003343 1.969925 22 1 0 -0.628051 0.792331 -0.395921 23 35 0 -0.969398 -1.657689 -0.618794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470276 0.000000 3 C 2.459238 1.344670 0.000000 4 C 2.837740 2.410842 1.437631 0.000000 5 C 2.481608 2.862399 2.518221 1.455778 0.000000 6 C 1.470965 2.494992 2.828504 2.403980 1.348986 7 H 2.184967 3.466623 3.909860 3.399342 2.108723 8 C 3.867300 4.365154 3.892627 2.570739 1.503480 9 H 4.051474 4.866305 4.652427 3.466570 2.134693 10 H 4.501761 4.857355 4.241636 2.891128 2.159989 11 H 4.511309 4.872596 4.258512 2.894863 2.161671 12 N 4.171814 3.634401 2.424175 1.334726 2.381415 13 C 5.245988 4.377469 3.035496 2.522467 3.785740 14 O 5.293019 4.154707 2.860605 2.945842 4.375056 15 C 6.572313 5.826236 4.495675 3.748995 4.764373 16 H 6.794027 6.177630 4.895032 4.001508 4.834708 17 H 6.778072 6.164342 4.877460 3.979179 4.805524 18 H 7.363665 6.465829 5.121450 4.602292 5.739039 19 H 4.684040 4.407147 3.313777 1.997107 2.469989 20 H 3.444466 2.111930 1.076223 2.172204 3.481939 21 H 2.194472 1.081861 2.110666 3.401392 3.943662 22 H 1.090981 2.127876 3.230967 3.679825 3.248375 23 Br 2.024126 2.832377 3.875340 4.319858 3.899819 6 7 8 9 10 6 C 0.000000 7 H 1.082346 0.000000 8 C 2.489349 2.695064 0.000000 9 H 2.580769 2.323701 1.087786 0.000000 10 H 3.211818 3.450893 1.093369 1.760575 0.000000 11 H 3.212533 3.451435 1.093530 1.759369 1.772664 12 N 3.595921 4.484485 2.831558 3.899534 2.850441 13 C 4.915860 5.865299 4.236905 5.317082 4.126545 14 O 5.296146 6.330557 5.123765 6.169544 5.089872 15 C 6.029460 6.870363 4.779466 5.853013 4.479858 16 H 6.125577 6.888770 4.659066 5.688669 4.493783 17 H 6.104003 6.863451 4.615111 5.646490 4.079796 18 H 6.957159 7.847005 5.849575 6.927782 5.540703 19 H 3.810019 4.520577 2.328132 3.410439 2.207068 20 H 3.903662 4.985413 4.740942 5.593208 4.974849 21 H 3.472761 4.355883 5.446629 5.923810 5.918362 22 H 2.128395 2.504878 4.522929 4.565724 5.031490 23 Br 2.843598 3.077583 5.084550 5.075047 5.964674 11 12 13 14 15 11 H 0.000000 12 N 2.835113 0.000000 13 C 4.116423 1.441061 0.000000 14 O 5.092246 2.313777 1.201939 0.000000 15 C 4.463921 2.443252 1.498333 2.405780 0.000000 16 H 4.106384 2.712851 2.137150 3.107359 1.092753 17 H 4.423430 2.696858 2.138127 3.109405 1.092738 18 H 5.534465 3.367360 2.119058 2.554704 1.085977 19 H 2.167486 1.013387 2.066122 3.155244 2.459735 20 H 4.997069 2.669390 2.724499 2.148645 4.219202 21 H 5.939533 4.528882 5.054732 4.597427 6.544868 22 H 5.310631 4.994592 6.046398 6.046352 7.373004 23 Br 5.456999 5.567976 6.580515 6.562993 7.887819 16 17 18 19 20 16 H 0.000000 17 H 1.764604 0.000000 18 H 1.782338 1.783011 0.000000 19 H 2.480192 2.461005 3.523253 0.000000 20 H 4.743142 4.725720 4.637400 3.671267 0.000000 21 H 6.957432 6.945171 7.062553 5.376203 2.449134 22 H 7.680282 7.482549 8.149593 5.487323 4.133627 23 Br 7.914292 8.263722 8.651349 6.039528 4.704501 21 22 23 21 H 0.000000 22 H 2.518110 0.000000 23 Br 3.072199 2.483705 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 -1.617324 -0.019620 0.885423 2 6 0 -0.744659 -1.202246 0.845876 3 6 0 0.562898 -1.105963 0.547278 4 6 0 1.139441 0.174906 0.241079 5 6 0 0.334192 1.387182 0.276430 6 6 0 -0.975638 1.267329 0.576004 7 1 0 -1.603217 2.148346 0.613754 8 6 0 0.953590 2.726363 -0.012349 9 1 0 0.199773 3.506950 0.063290 10 1 0 1.748886 2.963650 0.699447 11 1 0 1.371981 2.769400 -1.021758 12 7 0 2.426146 0.308995 -0.087406 13 6 0 3.472174 -0.675291 -0.204301 14 8 0 3.272825 -1.842434 0.002330 15 6 0 4.789687 -0.067752 -0.578541 16 1 0 4.710813 0.436766 -1.544641 17 1 0 5.085829 0.678623 0.162607 18 1 0 5.539943 -0.851007 -0.633095 19 1 0 2.735404 1.253243 -0.286677 20 1 0 1.194359 -1.977294 0.530032 21 1 0 -1.184941 -2.162214 1.080476 22 1 0 -2.182523 0.029315 1.817300 23 35 0 -3.093374 -0.317963 -0.467112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5051791 0.3041328 0.2685918 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 938.5734921205 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.59D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001274 0.000027 0.000078 Ang= -0.15 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= 11221068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 989 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1575 922. Error on total polarization charges = 0.01469 SCF Done: E(RB3LYP) = -3053.67014686 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.000195783 -0.000741176 -0.000026822 2 6 -0.000143740 0.000160041 -0.000571557 3 6 0.000328597 -0.000019934 0.000235696 4 6 -0.001192348 0.000037250 -0.000657129 5 6 0.000179240 -0.000049681 0.000404318 6 6 -0.000333304 0.000157895 0.000077350 7 1 0.000007289 -0.000083825 -0.000104263 8 6 -0.000097688 -0.000008341 0.000127089 9 1 0.000155814 0.000003304 -0.000052206 10 1 0.000062415 0.000123576 -0.000081193 11 1 0.000030467 -0.000086893 -0.000069040 12 7 0.001076291 -0.000568455 0.000448328 13 6 -0.000452113 0.002262788 0.000419395 14 8 0.000397249 -0.000866463 -0.000187658 15 6 -0.000076859 -0.000681263 -0.000110237 16 1 0.000277957 -0.000108999 0.000126585 17 1 0.000012389 0.000112061 0.000019732 18 1 -0.000071915 -0.000033380 0.000008481 19 1 -0.000125017 -0.000045566 -0.000200648 20 1 0.000072943 -0.000052301 0.000073604 21 1 -0.000077034 -0.000080001 0.000051481 22 1 -0.000049881 0.000290187 -0.000022443 23 35 0.000215032 0.000279175 0.000091137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262788 RMS 0.000425112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161094 RMS 0.000195011 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= -2.41D-05 DEPred=-3.77D-05 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 5.0454D-01 1.4183D-01 Trust test= 6.39D-01 RLast= 4.73D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00629 0.00735 0.00841 0.00977 0.01449 Eigenvalues --- 0.01576 0.01707 0.01727 0.01840 0.01985 Eigenvalues --- 0.02128 0.02271 0.02457 0.02818 0.04877 Eigenvalues --- 0.06820 0.07073 0.07307 0.07479 0.07511 Eigenvalues --- 0.11700 0.13821 0.15306 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16288 0.16577 0.17223 0.19393 0.22397 Eigenvalues --- 0.22720 0.23235 0.24537 0.25005 0.25425 Eigenvalues --- 0.28921 0.31938 0.32881 0.34219 0.34287 Eigenvalues --- 0.34315 0.34392 0.34506 0.34903 0.35026 Eigenvalues --- 0.35068 0.35270 0.35600 0.35668 0.36101 Eigenvalues --- 0.37025 0.38818 0.45434 0.48221 0.51858 Eigenvalues --- 0.55976 0.63919 0.96544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.48095886D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64275 0.85953 -0.50229 Iteration 1 RMS(Cart)= 0.00445245 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77842 -0.00014 0.00035 -0.00086 -0.00052 2.77790 R2 2.77972 -0.00010 0.00012 -0.00093 -0.00081 2.77891 R3 2.06166 0.00026 -0.00046 0.00111 0.00065 2.06231 R4 3.82504 -0.00037 0.00264 -0.00439 -0.00175 3.82329 R5 2.54106 0.00048 -0.00119 0.00182 0.00064 2.54169 R6 2.04442 0.00009 -0.00038 0.00046 0.00009 2.04451 R7 2.71673 -0.00011 -0.00059 0.00072 0.00013 2.71686 R8 2.03377 0.00007 0.00040 -0.00028 0.00011 2.03388 R9 2.75102 -0.00021 0.00073 -0.00115 -0.00042 2.75060 R10 2.52227 0.00116 -0.00275 0.00408 0.00133 2.52359 R11 2.54921 0.00028 -0.00051 0.00106 0.00054 2.54976 R12 2.84116 0.00017 -0.00041 0.00117 0.00076 2.84193 R13 2.04534 0.00010 -0.00035 0.00049 0.00014 2.04547 R14 2.05562 0.00003 -0.00022 0.00010 -0.00012 2.05550 R15 2.06617 0.00011 -0.00032 0.00045 0.00013 2.06629 R16 2.06647 0.00008 -0.00032 0.00044 0.00012 2.06659 R17 2.72321 0.00027 -0.00603 0.00340 -0.00263 2.72058 R18 1.91502 0.00001 0.00000 0.00012 0.00013 1.91515 R19 2.27134 -0.00042 0.00209 -0.00083 0.00126 2.27259 R20 2.83144 0.00015 -0.00022 0.00112 0.00090 2.83234 R21 2.06500 0.00017 -0.00023 0.00071 0.00047 2.06548 R22 2.06498 0.00008 -0.00030 0.00065 0.00036 2.06533 R23 2.05220 -0.00000 -0.00020 -0.00008 -0.00029 2.05191 A1 2.02545 -0.00008 0.00121 -0.00110 0.00010 2.02555 A2 1.94609 -0.00001 -0.00088 0.00024 -0.00063 1.94546 A3 1.87161 0.00007 0.00071 0.00039 0.00109 1.87270 A4 1.94596 0.00000 -0.00076 0.00003 -0.00073 1.94523 A5 1.88232 -0.00002 0.00143 -0.00041 0.00101 1.88333 A6 1.77173 0.00006 -0.00193 0.00115 -0.00078 1.77095 A7 2.12414 0.00008 -0.00118 0.00114 -0.00004 2.12410 A8 2.05595 -0.00003 0.00057 -0.00081 -0.00023 2.05572 A9 2.10299 -0.00005 0.00056 -0.00028 0.00029 2.10328 A10 2.09562 -0.00012 0.00039 -0.00040 -0.00001 2.09561 A11 2.11312 0.00013 0.00016 0.00040 0.00055 2.11368 A12 2.07444 -0.00002 -0.00054 0.00000 -0.00054 2.07390 A13 2.11172 0.00005 0.00085 -0.00106 -0.00021 2.11151 A14 2.12767 0.00022 -0.00530 0.00687 0.00158 2.12925 A15 2.04379 -0.00027 0.00445 -0.00581 -0.00136 2.04243 A16 2.05838 0.00002 -0.00090 0.00097 0.00007 2.05845 A17 2.10504 -0.00007 0.00155 -0.00207 -0.00052 2.10452 A18 2.11977 0.00005 -0.00065 0.00110 0.00045 2.12022 A19 2.15079 0.00004 -0.00039 0.00049 0.00010 2.15089 A20 2.03967 -0.00001 0.00028 -0.00047 -0.00018 2.03949 A21 2.09258 -0.00002 0.00005 0.00006 0.00011 2.09269 A22 1.91806 0.00019 -0.00147 0.00189 0.00041 1.91847 A23 1.94758 0.00006 -0.00078 0.00038 -0.00040 1.94718 A24 1.94978 -0.00000 0.00014 0.00033 0.00048 1.95026 A25 1.87870 -0.00014 0.00129 -0.00122 0.00007 1.87877 A26 1.87663 -0.00013 0.00116 -0.00149 -0.00033 1.87630 A27 1.89029 0.00001 -0.00021 -0.00004 -0.00025 1.89004 A28 2.27983 0.00005 -0.00474 0.00676 0.00201 2.28185 A29 2.02216 -0.00025 0.00362 -0.00535 -0.00173 2.02043 A30 1.98118 0.00020 0.00112 -0.00141 -0.00029 1.98089 A31 2.12812 0.00002 -0.00206 0.00267 0.00062 2.12874 A32 1.96230 0.00027 0.00136 0.00076 0.00213 1.96443 A33 2.19262 -0.00029 0.00072 -0.00334 -0.00261 2.19001 A34 1.92257 0.00042 -0.00084 0.00198 0.00114 1.92371 A35 1.92394 -0.00003 -0.00183 0.00214 0.00032 1.92426 A36 1.90454 -0.00021 0.00140 -0.00172 -0.00032 1.90422 A37 1.87952 -0.00006 -0.00099 0.00057 -0.00042 1.87910 A38 1.91606 -0.00015 0.00103 -0.00164 -0.00061 1.91545 A39 1.91716 0.00003 0.00121 -0.00132 -0.00011 1.91705 D1 0.00298 -0.00002 0.00308 -0.00069 0.00239 0.00537 D2 3.12915 0.00001 0.00027 0.00306 0.00333 3.13248 D3 -2.25059 0.00006 0.00391 0.00004 0.00395 -2.24664 D4 0.87558 0.00009 0.00110 0.00379 0.00489 0.88047 D5 2.10763 -0.00004 0.00622 -0.00164 0.00458 2.11221 D6 -1.04939 -0.00001 0.00340 0.00211 0.00552 -1.04387 D7 -0.00525 0.00003 -0.00376 0.00125 -0.00250 -0.00775 D8 -3.12827 -0.00001 -0.00027 -0.00381 -0.00408 -3.13235 D9 2.24838 -0.00006 -0.00464 0.00063 -0.00402 2.24437 D10 -0.87464 -0.00009 -0.00115 -0.00444 -0.00559 -0.88023 D11 -2.10413 0.00000 -0.00652 0.00178 -0.00475 -2.10887 D12 1.05604 -0.00003 -0.00304 -0.00328 -0.00632 1.04971 D13 -0.01238 0.00001 -0.00177 0.00080 -0.00096 -0.01334 D14 3.13174 0.00003 -0.00264 0.00282 0.00019 3.13192 D15 -3.13814 -0.00002 0.00112 -0.00305 -0.00192 -3.14005 D16 0.00598 -0.00001 0.00025 -0.00102 -0.00077 0.00521 D17 0.02379 -0.00002 0.00084 -0.00139 -0.00055 0.02325 D18 -3.11673 -0.00002 -0.00066 0.00053 -0.00012 -3.11685 D19 -3.12026 -0.00003 0.00169 -0.00337 -0.00167 -3.12193 D20 0.02240 -0.00003 0.00020 -0.00144 -0.00124 0.02115 D21 -0.02538 0.00002 -0.00139 0.00186 0.00047 -0.02491 D22 3.11524 0.00002 -0.00237 0.00450 0.00213 3.11737 D23 3.11519 0.00003 0.00003 0.00003 0.00006 3.11526 D24 -0.02738 0.00002 -0.00094 0.00267 0.00173 -0.02565 D25 -0.00682 -0.00002 -0.00060 -0.00058 -0.00118 -0.00800 D26 3.13998 -0.00003 0.00022 0.00029 0.00052 3.14050 D27 3.13580 -0.00002 -0.00204 0.00127 -0.00077 3.13503 D28 -0.00058 -0.00003 -0.00122 0.00214 0.00092 0.00034 D29 0.01619 -0.00003 0.00294 -0.00180 0.00113 0.01733 D30 3.13868 0.00001 -0.00065 0.00340 0.00275 3.14143 D31 -3.12442 -0.00003 0.00392 -0.00446 -0.00055 -3.12496 D32 -0.00193 0.00001 0.00033 0.00074 0.00107 -0.00086 D33 -3.13993 -0.00001 -0.00093 -0.00183 -0.00276 3.14050 D34 -1.05725 -0.00003 -0.00078 -0.00188 -0.00266 -1.05991 D35 1.06176 0.00003 -0.00151 -0.00142 -0.00293 1.05883 D36 0.00065 -0.00001 -0.00194 0.00091 -0.00104 -0.00038 D37 2.08333 -0.00003 -0.00179 0.00086 -0.00094 2.08240 D38 -2.08084 0.00003 -0.00252 0.00131 -0.00120 -2.08205 D39 0.00160 0.00032 0.01029 0.00355 0.01386 0.01547 D40 -3.12302 -0.00030 -0.00540 -0.00168 -0.00712 -3.13014 D41 3.13808 0.00033 0.00948 0.00268 0.01220 -3.13291 D42 0.01346 -0.00029 -0.00621 -0.00255 -0.00879 0.00467 D43 -1.05564 0.00025 0.00984 -0.00102 0.00880 -1.04685 D44 1.01609 0.00042 0.00696 0.00224 0.00918 1.02527 D45 3.12292 0.00030 0.00820 0.00086 0.00904 3.13196 D46 2.10367 -0.00040 -0.00657 -0.00656 -0.01311 2.09056 D47 -2.10779 -0.00023 -0.00945 -0.00329 -0.01272 -2.12051 D48 -0.00096 -0.00035 -0.00821 -0.00467 -0.01286 -0.01382 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.014749 0.001800 NO RMS Displacement 0.004454 0.001200 NO Predicted change in Energy=-2.220708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009065 0.000711 0.000407 2 6 0 -0.002580 -0.011670 1.470313 3 6 0 1.136093 -0.011845 2.186180 4 6 0 2.408160 -0.016319 1.516248 5 6 0 2.489797 0.008297 0.063194 6 6 0 1.335222 0.005726 -0.635008 7 1 0 1.358899 0.023760 -1.717016 8 6 0 3.825306 0.034752 -0.627733 9 1 0 3.684398 0.049608 -1.706189 10 1 0 4.400654 0.924096 -0.356360 11 1 0 4.423837 -0.848105 -0.386347 12 7 0 3.561772 -0.044669 2.188366 13 6 0 3.824267 -0.066355 3.603738 14 8 0 2.937237 -0.076375 4.415734 15 6 0 5.290033 -0.079994 3.916423 16 1 0 5.761004 -0.964946 3.480875 17 1 0 5.776563 0.799661 3.487488 18 1 0 5.423481 -0.086202 4.993999 19 1 0 4.401886 -0.046262 1.621537 20 1 0 1.116328 -0.012056 3.262283 21 1 0 -0.963678 -0.006883 1.967093 22 1 0 -0.627125 0.793196 -0.397361 23 35 0 -0.973148 -1.654596 -0.622931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470003 0.000000 3 C 2.459259 1.345007 0.000000 4 C 2.837908 2.411182 1.437701 0.000000 5 C 2.481539 2.862224 2.517934 1.455554 0.000000 6 C 1.470534 2.494472 2.828262 2.404077 1.349273 7 H 2.184520 3.466114 3.909713 3.399493 2.109104 8 C 3.867741 4.365394 3.892576 2.570519 1.503883 9 H 4.052522 4.867003 4.652760 3.466587 2.135297 10 H 4.501776 4.858072 4.242388 2.891552 2.160113 11 H 4.512237 4.872368 4.257521 2.893905 2.162411 12 N 4.172644 3.636110 2.425902 1.335428 2.380818 13 C 5.248263 4.381696 3.039527 2.522990 3.784420 14 O 5.298608 4.161997 2.866914 2.947973 4.376297 15 C 6.574977 5.830942 4.500401 3.751011 4.764083 16 H 6.791977 6.178187 4.896370 4.000152 4.829963 17 H 6.786905 6.174605 4.887321 3.987198 4.811951 18 H 7.366100 6.470245 5.125532 4.603455 5.738316 19 H 4.682644 4.407197 3.314425 1.996729 2.467285 20 H 3.444710 2.112608 1.076284 2.171977 3.481523 21 H 2.194115 1.081907 2.111176 3.401859 3.943546 22 H 1.091325 2.127456 3.229816 3.678338 3.247058 23 Br 2.023199 2.832469 3.877968 4.323573 3.902304 6 7 8 9 10 6 C 0.000000 7 H 1.082417 0.000000 8 C 2.490264 2.696261 0.000000 9 H 2.582243 2.325667 1.087724 0.000000 10 H 3.212153 3.451705 1.093436 1.760623 0.000000 11 H 3.214094 3.453212 1.093591 1.759159 1.772607 12 N 3.596041 4.484344 2.829518 3.897626 2.849186 13 C 4.916047 5.864861 4.232679 5.313035 4.122571 14 O 5.299357 6.333388 5.122262 6.168635 5.090718 15 C 6.030208 6.870242 4.775766 5.848814 4.478377 16 H 6.121294 6.882888 4.650482 5.678666 4.488140 17 H 6.111531 6.870563 4.618174 5.649249 4.084577 18 H 6.957589 7.846697 5.845739 6.923538 5.540146 19 H 3.807772 4.517811 2.323408 3.405546 2.203105 20 H 3.903474 4.985333 4.740567 5.593254 4.975716 21 H 3.472180 4.355223 5.446947 5.924593 5.919562 22 H 2.127767 2.505557 4.522439 4.566748 5.029650 23 Br 2.843482 3.074467 5.087149 5.076465 5.966445 11 12 13 14 15 11 H 0.000000 12 N 2.831574 0.000000 13 C 4.109915 1.439671 0.000000 14 O 5.085816 2.313485 1.202605 0.000000 15 C 4.455797 2.444241 1.498809 2.405197 0.000000 16 H 4.093541 2.711846 2.138576 3.104380 1.093003 17 H 4.421719 2.702944 2.138915 3.113013 1.092927 18 H 5.525207 3.367382 2.119129 2.552626 1.085826 19 H 2.162183 1.013454 2.064744 3.154938 2.460984 20 H 4.995107 2.671059 2.729922 2.156455 4.225202 21 H 5.938994 4.531014 5.060293 4.606280 6.550889 22 H 5.310952 4.993482 6.046695 6.052001 7.374548 23 Br 5.462037 5.573218 6.588053 6.570391 7.893830 16 17 18 19 20 16 H 0.000000 17 H 1.764687 0.000000 18 H 1.782037 1.782974 0.000000 19 H 2.479580 2.467203 3.524025 0.000000 20 H 4.746451 4.735757 4.642835 3.672616 0.000000 21 H 6.959222 6.956505 7.068540 5.376825 2.450300 22 H 7.677237 7.489947 8.151684 5.483758 4.132923 23 Br 7.916164 8.275115 8.656017 6.042795 4.707306 21 22 23 21 H 0.000000 22 H 2.518737 0.000000 23 Br 3.069735 2.482399 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 -1.618037 -0.019748 0.882635 2 6 0 -0.746899 -1.203170 0.843383 3 6 0 0.561728 -1.108019 0.547605 4 6 0 1.140195 0.172479 0.243157 5 6 0 0.335752 1.385074 0.276651 6 6 0 -0.975113 1.266118 0.573329 7 1 0 -1.602840 2.147277 0.607139 8 6 0 0.957043 2.723631 -0.013053 9 1 0 0.203765 3.505064 0.058212 10 1 0 1.750108 2.961631 0.701093 11 1 0 1.379196 2.764652 -1.021044 12 7 0 2.428183 0.307629 -0.082707 13 6 0 3.476192 -0.672756 -0.197494 14 8 0 3.277157 -1.843050 -0.004997 15 6 0 4.792313 -0.065389 -0.578752 16 1 0 4.709068 0.441692 -1.543425 17 1 0 5.094253 0.679058 0.162275 18 1 0 5.541114 -0.849347 -0.639779 19 1 0 2.735810 1.252916 -0.279905 20 1 0 1.192657 -1.979806 0.530219 21 1 0 -1.189292 -2.162953 1.074959 22 1 0 -2.182073 0.030201 1.815565 23 35 0 -3.096724 -0.316249 -0.466033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5080181 0.3036135 0.2681995 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 938.3609038975 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= 8.62D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000350 -0.000021 0.000117 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= 11255907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 991 315. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 909 39. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67015943 A.U. after 9 cycles NFock= 9 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 -0.000429120 -0.000507330 -0.000091064 2 6 0.000038308 0.000096690 -0.000233694 3 6 0.000470995 -0.000050631 0.000246176 4 6 -0.000982108 0.000159642 -0.000489003 5 6 0.000181568 -0.000242339 0.000175267 6 6 0.000106433 0.000035509 -0.000049612 7 1 0.000048565 0.000031820 -0.000053884 8 6 -0.000229035 0.000051244 0.000174243 9 1 0.000111196 0.000029052 -0.000080851 10 1 0.000041334 0.000117532 -0.000126048 11 1 -0.000050139 -0.000077707 -0.000062960 12 7 0.000882627 0.000178039 -0.000102845 13 6 -0.000880278 -0.000738711 0.001603752 14 8 0.000596269 0.000237236 -0.000916881 15 6 -0.000018602 0.000323126 -0.000536703 16 1 -0.000035322 -0.000017761 0.000083361 17 1 0.000096216 0.000008716 0.000092093 18 1 -0.000106312 0.000024680 0.000102127 19 1 -0.000124414 0.000026819 -0.000097658 20 1 0.000048823 -0.000037083 0.000135644 21 1 -0.000016675 0.000004095 0.000086704 22 1 0.000056458 0.000234484 0.000064849 23 35 0.000193212 0.000112877 0.000076989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603752 RMS 0.000359230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001061474 RMS 0.000204521 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= -1.26D-05 DEPred=-2.22D-05 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.0454D-01 1.1842D-01 Trust test= 5.66D-01 RLast= 3.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00631 0.00727 0.00854 0.01015 0.01473 Eigenvalues --- 0.01581 0.01711 0.01727 0.01833 0.02029 Eigenvalues --- 0.02126 0.02276 0.02474 0.03725 0.04781 Eigenvalues --- 0.07063 0.07113 0.07305 0.07449 0.07514 Eigenvalues --- 0.11694 0.13519 0.15583 0.15967 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16014 Eigenvalues --- 0.16366 0.16525 0.17239 0.21118 0.22288 Eigenvalues --- 0.22728 0.23277 0.24560 0.24999 0.26094 Eigenvalues --- 0.29885 0.31923 0.32978 0.34244 0.34302 Eigenvalues --- 0.34316 0.34397 0.34579 0.34755 0.35046 Eigenvalues --- 0.35073 0.35329 0.35582 0.35629 0.36266 Eigenvalues --- 0.36947 0.38811 0.45447 0.51640 0.52111 Eigenvalues --- 0.55864 0.64729 0.99277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.37413119D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84748 0.16729 -0.10489 0.09012 Iteration 1 RMS(Cart)= 0.00284597 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00003 0.00005 0.00005 0.00010 2.77800 R2 2.77891 0.00017 0.00016 0.00030 0.00046 2.77936 R3 2.06231 0.00012 -0.00005 0.00027 0.00022 2.06252 R4 3.82329 -0.00022 -0.00009 -0.00123 -0.00133 3.82197 R5 2.54169 0.00010 0.00007 0.00021 0.00028 2.54197 R6 2.04451 0.00005 0.00005 0.00012 0.00017 2.04468 R7 2.71686 -0.00036 0.00006 -0.00057 -0.00051 2.71635 R8 2.03388 0.00014 -0.00009 0.00025 0.00016 2.03404 R9 2.75060 -0.00006 -0.00004 -0.00016 -0.00020 2.75040 R10 2.52359 0.00047 0.00020 0.00067 0.00087 2.52446 R11 2.54976 0.00001 -0.00003 0.00007 0.00004 2.54979 R12 2.84193 -0.00007 -0.00010 -0.00005 -0.00015 2.84178 R13 2.04547 0.00006 0.00003 0.00013 0.00016 2.04563 R14 2.05550 0.00007 0.00007 0.00012 0.00019 2.05569 R15 2.06629 0.00008 0.00003 0.00017 0.00020 2.06650 R16 2.06659 0.00003 0.00003 0.00008 0.00011 2.06670 R17 2.72058 0.00036 0.00158 0.00084 0.00242 2.72301 R18 1.91515 -0.00005 -0.00003 -0.00007 -0.00009 1.91506 R19 2.27259 -0.00106 -0.00063 -0.00070 -0.00133 2.27127 R20 2.83234 -0.00012 -0.00017 -0.00014 -0.00031 2.83203 R21 2.06548 -0.00003 -0.00006 0.00002 -0.00003 2.06544 R22 2.06533 0.00001 -0.00003 0.00003 0.00000 2.06533 R23 2.05191 0.00009 0.00010 0.00015 0.00025 2.05216 A1 2.02555 -0.00004 -0.00023 -0.00020 -0.00043 2.02512 A2 1.94546 -0.00005 0.00026 -0.00051 -0.00025 1.94521 A3 1.87270 0.00005 -0.00034 0.00018 -0.00016 1.87254 A4 1.94523 -0.00001 0.00027 -0.00032 -0.00005 1.94518 A5 1.88333 -0.00005 -0.00045 -0.00020 -0.00066 1.88268 A6 1.77095 0.00013 0.00052 0.00130 0.00182 1.77277 A7 2.12410 0.00003 0.00021 0.00025 0.00047 2.12456 A8 2.05572 0.00006 -0.00004 0.00014 0.00010 2.05582 A9 2.10328 -0.00009 -0.00017 -0.00039 -0.00056 2.10272 A10 2.09561 -0.00013 -0.00007 -0.00040 -0.00047 2.09513 A11 2.11368 0.00012 -0.00014 0.00044 0.00030 2.11398 A12 2.07390 0.00001 0.00021 -0.00004 0.00017 2.07407 A13 2.11151 0.00028 -0.00008 0.00060 0.00052 2.11203 A14 2.12925 -0.00073 0.00055 -0.00161 -0.00106 2.12818 A15 2.04243 0.00045 -0.00046 0.00101 0.00054 2.04297 A16 2.05845 -0.00010 0.00014 -0.00024 -0.00011 2.05834 A17 2.10452 0.00024 -0.00014 0.00052 0.00038 2.10490 A18 2.12022 -0.00013 0.00001 -0.00028 -0.00027 2.11995 A19 2.15089 -0.00004 0.00004 0.00002 0.00006 2.15095 A20 2.03949 0.00007 -0.00000 0.00016 0.00016 2.03964 A21 2.09269 -0.00003 -0.00004 -0.00018 -0.00021 2.09247 A22 1.91847 0.00013 0.00017 0.00044 0.00061 1.91908 A23 1.94718 0.00011 0.00023 0.00058 0.00081 1.94798 A24 1.95026 -0.00008 -0.00014 -0.00021 -0.00035 1.94991 A25 1.87877 -0.00015 -0.00025 -0.00079 -0.00104 1.87773 A26 1.87630 -0.00008 -0.00014 -0.00060 -0.00074 1.87556 A27 1.89004 0.00006 0.00010 0.00051 0.00062 1.89066 A28 2.28185 -0.00091 0.00034 -0.00245 -0.00210 2.27974 A29 2.02043 0.00031 -0.00025 0.00055 0.00030 2.02073 A30 1.98089 0.00060 -0.00009 0.00189 0.00180 1.98269 A31 2.12874 -0.00034 0.00023 -0.00087 -0.00063 2.12811 A32 1.96443 0.00004 -0.00069 0.00020 -0.00048 1.96395 A33 2.19001 0.00029 0.00043 0.00067 0.00112 2.19112 A34 1.92371 -0.00001 -0.00004 0.00049 0.00045 1.92416 A35 1.92426 0.00024 0.00021 0.00089 0.00110 1.92536 A36 1.90422 -0.00024 -0.00021 -0.00123 -0.00144 1.90278 A37 1.87910 0.00000 0.00027 0.00047 0.00074 1.87984 A38 1.91545 0.00003 -0.00006 -0.00034 -0.00040 1.91505 A39 1.91705 -0.00003 -0.00017 -0.00025 -0.00042 1.91663 D1 0.00537 -0.00002 -0.00102 -0.00038 -0.00139 0.00398 D2 3.13248 -0.00002 -0.00076 -0.00017 -0.00093 3.13155 D3 -2.24664 0.00008 -0.00145 0.00074 -0.00070 -2.24734 D4 0.88047 0.00008 -0.00119 0.00095 -0.00023 0.88023 D5 2.11221 -0.00008 -0.00200 -0.00063 -0.00264 2.10957 D6 -1.04387 -0.00007 -0.00174 -0.00043 -0.00217 -1.04604 D7 -0.00775 0.00003 0.00116 0.00054 0.00170 -0.00605 D8 -3.13235 0.00004 0.00093 0.00055 0.00147 -3.13088 D9 2.24437 -0.00009 0.00158 -0.00067 0.00091 2.24527 D10 -0.88023 -0.00008 0.00135 -0.00067 0.00068 -0.87955 D11 -2.10887 0.00003 0.00209 0.00059 0.00268 -2.10619 D12 1.04971 0.00004 0.00186 0.00060 0.00245 1.05217 D13 -0.01334 0.00003 0.00052 0.00072 0.00124 -0.01210 D14 3.13192 0.00002 0.00040 0.00038 0.00077 3.13270 D15 -3.14005 0.00002 0.00025 0.00050 0.00075 -3.13930 D16 0.00521 0.00001 0.00013 0.00016 0.00029 0.00550 D17 0.02325 -0.00003 -0.00007 -0.00119 -0.00125 0.02199 D18 -3.11685 -0.00002 0.00009 -0.00099 -0.00091 -3.11776 D19 -3.12193 -0.00002 0.00005 -0.00085 -0.00080 -3.12273 D20 0.02115 -0.00001 0.00020 -0.00066 -0.00046 0.02070 D21 -0.02491 0.00003 0.00018 0.00131 0.00148 -0.02343 D22 3.11737 -0.00001 -0.00007 0.00007 0.00000 3.11737 D23 3.11526 0.00002 0.00003 0.00112 0.00116 3.11641 D24 -0.02565 -0.00001 -0.00021 -0.00012 -0.00033 -0.02597 D25 -0.00800 0.00001 0.00034 0.00005 0.00038 -0.00762 D26 3.14050 0.00002 -0.00021 0.00017 -0.00004 3.14046 D27 3.13503 0.00001 0.00048 0.00023 0.00071 3.13574 D28 0.00034 0.00003 -0.00006 0.00035 0.00029 0.00064 D29 0.01733 -0.00003 -0.00075 -0.00100 -0.00176 0.01557 D30 3.14143 -0.00005 -0.00052 -0.00101 -0.00152 3.13991 D31 -3.12496 0.00000 -0.00051 0.00025 -0.00026 -3.12522 D32 -0.00086 -0.00001 -0.00027 0.00024 -0.00002 -0.00088 D33 3.14050 0.00001 0.00076 0.00060 0.00136 -3.14133 D34 -1.05991 -0.00003 0.00071 0.00027 0.00098 -1.05892 D35 1.05883 0.00007 0.00091 0.00120 0.00210 1.06093 D36 -0.00038 -0.00003 0.00051 -0.00068 -0.00017 -0.00056 D37 2.08240 -0.00006 0.00046 -0.00101 -0.00055 2.08185 D38 -2.08205 0.00004 0.00065 -0.00009 0.00057 -2.08148 D39 0.01547 -0.00008 -0.00349 0.00103 -0.00246 0.01301 D40 -3.13014 0.00012 0.00127 0.00106 0.00233 -3.12781 D41 -3.13291 -0.00009 -0.00296 0.00091 -0.00205 -3.13496 D42 0.00467 0.00011 0.00180 0.00094 0.00274 0.00741 D43 -1.04685 -0.00020 -0.00230 -0.00180 -0.00409 -1.05094 D44 1.02527 -0.00006 -0.00186 -0.00036 -0.00221 1.02306 D45 3.13196 -0.00009 -0.00207 -0.00089 -0.00296 3.12900 D46 2.09056 -0.00000 0.00267 -0.00177 0.00091 2.09147 D47 -2.12051 0.00015 0.00311 -0.00033 0.00278 -2.11773 D48 -0.01382 0.00011 0.00290 -0.00086 0.00203 -0.01179 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.011059 0.001800 NO RMS Displacement 0.002846 0.001200 NO Predicted change in Energy=-6.869852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008784 0.001325 0.001193 2 6 0 -0.001052 -0.011321 1.471161 3 6 0 1.138299 -0.012933 2.186225 4 6 0 2.409287 -0.017191 1.514828 5 6 0 2.489848 0.007613 0.061824 6 6 0 1.334648 0.006790 -0.635389 7 1 0 1.357630 0.026445 -1.717467 8 6 0 3.824517 0.034276 -0.630546 9 1 0 3.683037 0.050652 -1.709005 10 1 0 4.401205 0.922965 -0.359434 11 1 0 4.422304 -0.849757 -0.391371 12 7 0 3.563422 -0.045928 2.186947 13 6 0 3.823430 -0.068621 3.604066 14 8 0 2.934860 -0.076769 4.413352 15 6 0 5.288602 -0.079117 3.918871 16 1 0 5.761980 -0.964431 3.486727 17 1 0 5.775120 0.800666 3.490187 18 1 0 5.418955 -0.083186 4.996968 19 1 0 4.403560 -0.047391 1.620241 20 1 0 1.119693 -0.014041 3.262433 21 1 0 -0.961563 -0.005984 1.969267 22 1 0 -0.627681 0.794321 -0.395432 23 35 0 -0.971412 -1.654858 -0.620714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470056 0.000000 3 C 2.459751 1.345155 0.000000 4 C 2.837930 2.410742 1.437430 0.000000 5 C 2.481812 2.862023 2.517973 1.455447 0.000000 6 C 1.470776 2.494389 2.828506 2.403925 1.349293 7 H 2.184905 3.466237 3.910048 3.399356 2.109064 8 C 3.867815 4.365115 3.892582 2.570632 1.503805 9 H 4.053066 4.867218 4.653231 3.467007 2.135741 10 H 4.502536 4.858378 4.242976 2.892142 2.160697 11 H 4.511940 4.872174 4.257812 2.894649 2.162141 12 N 4.173153 3.635798 2.425348 1.335889 2.381508 13 C 5.247581 4.379410 3.036989 2.523363 3.785727 14 O 5.294825 4.156965 2.862132 2.946391 4.375038 15 C 6.575040 5.828921 4.497939 3.751495 4.766273 16 H 6.795653 6.179277 4.896435 4.003274 4.835461 17 H 6.786948 6.172517 4.884913 3.987451 4.814107 18 H 7.364432 6.466294 5.121448 4.603016 5.739648 19 H 4.683774 4.407282 3.314129 1.997285 2.468599 20 H 3.445293 2.112991 1.076369 2.171909 3.481622 21 H 2.194298 1.081998 2.111052 3.401364 3.943446 22 H 1.091440 2.127415 3.230372 3.678427 3.247612 23 Br 2.022497 2.831741 3.876301 4.321067 3.899999 6 7 8 9 10 6 C 0.000000 7 H 1.082501 0.000000 8 C 2.490025 2.695735 0.000000 9 H 2.582539 2.325549 1.087823 0.000000 10 H 3.212366 3.451282 1.093544 1.760123 0.000000 11 H 3.213539 3.452316 1.093649 1.758809 1.773135 12 N 3.596637 4.484999 2.830701 3.898984 2.850384 13 C 4.916573 5.865827 4.235862 5.316263 4.126306 14 O 5.296928 6.331292 5.122961 6.169219 5.092065 15 C 6.031783 6.872554 4.780544 5.853859 4.482805 16 H 6.126694 6.889396 4.658660 5.687533 4.495212 17 H 6.112970 6.872649 4.623056 5.654284 4.089277 18 H 6.957952 7.847931 5.850209 6.928304 5.544295 19 H 3.809071 4.519230 2.325511 3.407733 2.204702 20 H 3.903800 4.985746 4.740643 5.593757 4.976367 21 H 3.472317 4.355654 5.446762 5.924965 5.919888 22 H 2.128032 2.505768 4.522722 4.567364 5.030660 23 Br 2.842394 3.074750 5.084703 5.075140 5.964767 11 12 13 14 15 11 H 0.000000 12 N 2.833998 0.000000 13 C 4.114892 1.440952 0.000000 14 O 5.088749 2.313638 1.201902 0.000000 15 C 4.463468 2.444771 1.498646 2.405123 0.000000 16 H 4.104574 2.714172 2.138742 3.104704 1.092985 17 H 4.429504 2.703102 2.139562 3.112749 1.092927 18 H 5.533095 3.367582 2.118039 2.551740 1.085956 19 H 2.165808 1.013404 2.067017 3.155854 2.463332 20 H 4.995593 2.670113 2.725782 2.150205 4.220776 21 H 5.938905 4.530395 5.056941 4.600074 6.547585 22 H 5.310872 4.994002 6.045911 6.047719 7.374179 23 Br 5.458293 5.571027 6.584484 6.564385 7.891677 16 17 18 19 20 16 H 0.000000 17 H 1.765149 0.000000 18 H 1.781877 1.782817 0.000000 19 H 2.483956 2.469226 3.526272 0.000000 20 H 4.743878 4.731662 4.636491 3.671742 0.000000 21 H 6.958976 6.953186 7.062857 5.376623 2.450300 22 H 7.680634 7.489589 8.149221 5.484962 4.133611 23 Br 7.917470 8.273138 8.652474 6.041205 4.705724 21 22 23 21 H 0.000000 22 H 2.518684 0.000000 23 Br 3.070323 2.483421 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 -1.618195 -0.020180 0.883699 2 6 0 -0.745570 -1.202566 0.844254 3 6 0 0.562786 -1.106575 0.546883 4 6 0 1.139465 0.174410 0.242377 5 6 0 0.334151 1.386300 0.275792 6 6 0 -0.976223 1.266428 0.574358 7 1 0 -1.604271 2.147410 0.609530 8 6 0 0.953846 2.725475 -0.014063 9 1 0 0.200373 3.506740 0.058479 10 1 0 1.747634 2.964768 0.699013 11 1 0 1.373841 2.767269 -1.022985 12 7 0 2.427763 0.309789 -0.084058 13 6 0 3.474780 -0.673537 -0.198819 14 8 0 3.273430 -1.842254 -0.003561 15 6 0 4.792316 -0.067842 -0.577203 16 1 0 4.712845 0.437451 -1.543111 17 1 0 5.094362 0.676766 0.163619 18 1 0 5.539560 -0.853704 -0.635065 19 1 0 2.735421 1.254951 -0.281554 20 1 0 1.194565 -1.977836 0.528717 21 1 0 -1.186510 -2.162930 1.076615 22 1 0 -2.181649 0.029118 1.817150 23 35 0 -3.094631 -0.317485 -0.466205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5068589 0.3039055 0.2684024 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 938.5090865655 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.58D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000241 0.000032 -0.000102 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11267532. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 973 374. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1579 923. Error on total polarization charges = 0.01469 SCF Done: E(RB3LYP) = -3053.67016714 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000211320 -0.000294740 -0.000065056 2 6 0.000033038 0.000041146 -0.000016762 3 6 0.000100793 -0.000001141 0.000061291 4 6 -0.000348153 0.000012149 -0.000180754 5 6 0.000100940 -0.000021717 0.000079022 6 6 0.000079201 0.000033390 -0.000046230 7 1 0.000017950 -0.000005461 0.000002562 8 6 -0.000066038 0.000004694 0.000065602 9 1 0.000012938 0.000012462 -0.000025543 10 1 -0.000008482 0.000025076 -0.000030731 11 1 -0.000014449 -0.000000536 -0.000009983 12 7 0.000325722 0.000008340 0.000092134 13 6 -0.000231413 -0.000003473 0.000231421 14 8 0.000168014 -0.000027883 -0.000164164 15 6 0.000015911 0.000076504 -0.000168076 16 1 -0.000024614 0.000016590 0.000039524 17 1 -0.000008767 -0.000023876 0.000016033 18 1 -0.000022519 0.000010413 0.000050239 19 1 -0.000042114 0.000006253 -0.000010169 20 1 -0.000009013 -0.000015976 -0.000012966 21 1 0.000006719 -0.000018938 0.000022093 22 1 0.000056242 0.000108355 0.000047303 23 35 0.000069415 0.000058368 0.000023212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348153 RMS 0.000100215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235121 RMS 0.000044830 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= -7.71D-06 DEPred=-6.87D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7931D-02 Trust test= 1.12D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00638 0.00712 0.00865 0.01034 0.01470 Eigenvalues --- 0.01570 0.01709 0.01725 0.01860 0.02031 Eigenvalues --- 0.02133 0.02279 0.02475 0.03800 0.04694 Eigenvalues --- 0.06820 0.07072 0.07303 0.07405 0.07510 Eigenvalues --- 0.11687 0.13018 0.15747 0.15869 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16083 Eigenvalues --- 0.16380 0.16533 0.17198 0.21428 0.22256 Eigenvalues --- 0.22735 0.23136 0.24482 0.24975 0.26150 Eigenvalues --- 0.30303 0.31998 0.33146 0.34142 0.34300 Eigenvalues --- 0.34319 0.34397 0.34427 0.34965 0.35046 Eigenvalues --- 0.35130 0.35507 0.35613 0.35793 0.36523 Eigenvalues --- 0.36957 0.38792 0.45470 0.49403 0.51844 Eigenvalues --- 0.56216 0.65196 0.97362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.90920290D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96739 -0.63874 -0.16101 -0.02999 -0.13764 Iteration 1 RMS(Cart)= 0.00309760 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77800 0.00003 -0.00017 0.00023 0.00006 2.77806 R2 2.77936 0.00008 -0.00010 0.00035 0.00025 2.77961 R3 2.06252 0.00004 0.00050 -0.00023 0.00027 2.06279 R4 3.82197 -0.00010 -0.00174 0.00028 -0.00146 3.82050 R5 2.54197 -0.00001 0.00041 -0.00031 0.00010 2.54207 R6 2.04468 0.00000 0.00013 -0.00009 0.00004 2.04472 R7 2.71635 -0.00009 -0.00048 0.00014 -0.00034 2.71601 R8 2.03404 -0.00001 0.00031 -0.00034 -0.00003 2.03402 R9 2.75040 -0.00007 -0.00027 -0.00010 -0.00036 2.75003 R10 2.52446 0.00020 0.00100 -0.00024 0.00076 2.52522 R11 2.54979 -0.00002 0.00029 -0.00023 0.00007 2.54986 R12 2.84178 -0.00007 0.00030 -0.00047 -0.00017 2.84161 R13 2.04563 -0.00000 0.00015 -0.00014 0.00002 2.04565 R14 2.05569 0.00002 0.00004 0.00005 0.00009 2.05577 R15 2.06650 0.00000 0.00019 -0.00016 0.00003 2.06653 R16 2.06670 -0.00000 0.00011 -0.00010 0.00001 2.06671 R17 2.72301 -0.00002 -0.00071 0.00037 -0.00034 2.72267 R18 1.91506 -0.00003 -0.00001 -0.00008 -0.00008 1.91497 R19 2.27127 -0.00024 0.00004 -0.00023 -0.00020 2.27107 R20 2.83203 -0.00005 0.00031 -0.00036 -0.00005 2.83198 R21 2.06544 -0.00003 0.00021 -0.00026 -0.00006 2.06539 R22 2.06533 -0.00004 0.00019 -0.00029 -0.00010 2.06523 R23 2.05216 0.00005 -0.00001 0.00017 0.00016 2.05232 A1 2.02512 -0.00002 -0.00006 -0.00013 -0.00020 2.02493 A2 1.94521 -0.00003 -0.00074 -0.00026 -0.00099 1.94421 A3 1.87254 0.00003 0.00066 0.00008 0.00074 1.87328 A4 1.94518 -0.00002 -0.00062 -0.00024 -0.00085 1.94433 A5 1.88268 -0.00000 0.00033 0.00009 0.00042 1.88309 A6 1.77277 0.00005 0.00066 0.00058 0.00124 1.77401 A7 2.12456 0.00001 0.00014 0.00003 0.00017 2.12473 A8 2.05582 0.00002 0.00004 0.00005 0.00010 2.05591 A9 2.10272 -0.00003 -0.00018 -0.00009 -0.00027 2.10245 A10 2.09513 -0.00003 -0.00033 0.00010 -0.00023 2.09490 A11 2.11398 0.00001 0.00064 -0.00053 0.00011 2.11410 A12 2.07407 0.00002 -0.00031 0.00043 0.00012 2.07418 A13 2.11203 0.00008 0.00048 -0.00012 0.00036 2.11239 A14 2.12818 -0.00008 -0.00108 0.00087 -0.00021 2.12798 A15 2.04297 0.00001 0.00060 -0.00075 -0.00015 2.04282 A16 2.05834 -0.00001 -0.00024 0.00017 -0.00007 2.05827 A17 2.10490 0.00006 0.00031 -0.00004 0.00027 2.10516 A18 2.11995 -0.00005 -0.00007 -0.00013 -0.00020 2.11975 A19 2.15095 -0.00002 0.00005 -0.00006 -0.00002 2.15093 A20 2.03964 0.00003 0.00005 0.00008 0.00014 2.03978 A21 2.09247 -0.00001 -0.00009 -0.00004 -0.00012 2.09235 A22 1.91908 0.00001 0.00049 -0.00036 0.00013 1.91921 A23 1.94798 0.00002 0.00028 -0.00012 0.00016 1.94814 A24 1.94991 -0.00002 0.00008 -0.00007 0.00000 1.94992 A25 1.87773 -0.00003 -0.00059 0.00023 -0.00036 1.87737 A26 1.87556 -0.00001 -0.00063 0.00038 -0.00025 1.87531 A27 1.89066 0.00002 0.00031 -0.00002 0.00029 1.89095 A28 2.27974 -0.00012 -0.00159 0.00111 -0.00048 2.27926 A29 2.02073 0.00003 -0.00001 -0.00015 -0.00016 2.02057 A30 1.98269 0.00009 0.00160 -0.00096 0.00063 1.98333 A31 2.12811 0.00002 -0.00073 0.00084 0.00011 2.12822 A32 1.96395 -0.00005 0.00123 -0.00116 0.00006 1.96402 A33 2.19112 0.00003 -0.00048 0.00032 -0.00017 2.19095 A34 1.92416 -0.00001 0.00065 -0.00063 0.00002 1.92417 A35 1.92536 0.00004 0.00105 -0.00047 0.00057 1.92593 A36 1.90278 -0.00005 -0.00109 0.00051 -0.00057 1.90221 A37 1.87984 0.00001 0.00016 0.00007 0.00023 1.88008 A38 1.91505 0.00001 -0.00050 0.00020 -0.00030 1.91475 A39 1.91663 0.00001 -0.00026 0.00031 0.00006 1.91668 D1 0.00398 -0.00002 0.00081 0.00005 0.00086 0.00484 D2 3.13155 -0.00002 0.00135 -0.00083 0.00052 3.13207 D3 -2.24734 0.00006 0.00245 0.00074 0.00320 -2.24415 D4 0.88023 0.00005 0.00299 -0.00013 0.00286 0.88309 D5 2.10957 -0.00001 0.00168 0.00014 0.00182 2.11139 D6 -1.04604 -0.00001 0.00222 -0.00074 0.00148 -1.04456 D7 -0.00605 0.00002 -0.00075 -0.00004 -0.00079 -0.00684 D8 -3.13088 0.00002 -0.00136 0.00076 -0.00060 -3.13148 D9 2.24527 -0.00006 -0.00244 -0.00075 -0.00319 2.24209 D10 -0.87955 -0.00005 -0.00306 0.00005 -0.00300 -0.88256 D11 -2.10619 -0.00001 -0.00179 -0.00013 -0.00192 -2.10811 D12 1.05217 -0.00000 -0.00241 0.00067 -0.00174 1.05043 D13 -0.01210 0.00001 0.00011 -0.00011 0.00000 -0.01210 D14 3.13270 0.00000 0.00034 -0.00065 -0.00031 3.13239 D15 -3.13930 0.00001 -0.00044 0.00079 0.00035 -3.13896 D16 0.00550 0.00000 -0.00021 0.00025 0.00004 0.00554 D17 0.02199 -0.00000 -0.00117 0.00016 -0.00100 0.02099 D18 -3.11776 -0.00002 -0.00082 -0.00105 -0.00187 -3.11963 D19 -3.12273 0.00000 -0.00139 0.00069 -0.00070 -3.12343 D20 0.02070 -0.00001 -0.00105 -0.00053 -0.00157 0.01913 D21 -0.02343 0.00001 0.00122 -0.00015 0.00106 -0.02237 D22 3.11737 -0.00000 0.00095 -0.00023 0.00072 3.11808 D23 3.11641 0.00002 0.00089 0.00101 0.00189 3.11830 D24 -0.02597 0.00001 0.00062 0.00093 0.00155 -0.02443 D25 -0.00762 0.00000 -0.00045 0.00019 -0.00026 -0.00788 D26 3.14046 0.00001 0.00067 0.00050 0.00117 -3.14155 D27 3.13574 -0.00001 -0.00012 -0.00098 -0.00110 3.13464 D28 0.00064 -0.00000 0.00100 -0.00067 0.00033 0.00097 D29 0.01557 -0.00001 -0.00024 0.00009 -0.00015 0.01542 D30 3.13991 -0.00002 0.00040 -0.00073 -0.00033 3.13958 D31 -3.12522 -0.00000 0.00003 0.00017 0.00020 -3.12502 D32 -0.00088 -0.00001 0.00066 -0.00065 0.00002 -0.00086 D33 -3.14133 0.00000 -0.00078 0.00010 -0.00068 3.14117 D34 -1.05892 -0.00001 -0.00102 0.00007 -0.00095 -1.05987 D35 1.06093 0.00001 -0.00036 -0.00010 -0.00046 1.06047 D36 -0.00056 -0.00001 -0.00106 0.00001 -0.00104 -0.00160 D37 2.08185 -0.00002 -0.00130 -0.00001 -0.00131 2.08054 D38 -2.08148 0.00000 -0.00064 -0.00018 -0.00082 -2.08230 D39 0.01301 0.00002 0.00247 0.00094 0.00341 0.01641 D40 -3.12781 0.00002 0.00268 0.00080 0.00348 -3.12433 D41 -3.13496 0.00001 0.00137 0.00063 0.00200 -3.13296 D42 0.00741 0.00001 0.00158 0.00050 0.00208 0.00948 D43 -1.05094 -0.00004 -0.00273 -0.00085 -0.00358 -1.05452 D44 1.02306 -0.00001 -0.00147 -0.00144 -0.00292 1.02014 D45 3.12900 -0.00000 -0.00183 -0.00103 -0.00286 3.12614 D46 2.09147 -0.00003 -0.00251 -0.00099 -0.00350 2.08797 D47 -2.11773 -0.00000 -0.00126 -0.00159 -0.00284 -2.12057 D48 -0.01179 0.00000 -0.00161 -0.00117 -0.00278 -0.01457 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012066 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-9.344607D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008694 0.002699 0.001426 2 6 0 -0.000733 -0.012368 1.471407 3 6 0 1.138746 -0.015804 2.186361 4 6 0 2.409339 -0.019666 1.514600 5 6 0 2.489906 0.006236 0.061809 6 6 0 1.334624 0.007329 -0.635332 7 1 0 1.357677 0.028162 -1.717395 8 6 0 3.824332 0.032369 -0.630858 9 1 0 3.682720 0.049028 -1.709341 10 1 0 4.401558 0.920816 -0.360026 11 1 0 4.421656 -0.852120 -0.392186 12 7 0 3.563928 -0.048052 2.186756 13 6 0 3.823444 -0.070365 3.603788 14 8 0 2.934764 -0.081952 4.412758 15 6 0 5.288479 -0.075716 3.919235 16 1 0 5.764564 -0.960987 3.490062 17 1 0 5.773085 0.804225 3.488845 18 1 0 5.417770 -0.076801 4.997552 19 1 0 4.403868 -0.048187 1.619835 20 1 0 1.120388 -0.018396 3.262557 21 1 0 -0.961067 -0.006990 1.969900 22 1 0 -0.625247 0.799145 -0.392711 23 35 0 -0.975024 -1.649077 -0.624111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470089 0.000000 3 C 2.459939 1.345207 0.000000 4 C 2.837833 2.410470 1.437249 0.000000 5 C 2.481950 2.861922 2.517904 1.455254 0.000000 6 C 1.470909 2.494377 2.828578 2.403737 1.349328 7 H 2.185120 3.466321 3.910138 3.399129 2.109027 8 C 3.867785 4.364933 3.892482 2.570584 1.503716 9 H 4.053066 4.867110 4.653225 3.466989 2.135792 10 H 4.502315 4.858513 4.243499 2.892692 2.160743 11 H 4.512192 4.871928 4.257443 2.894517 2.162069 12 N 4.173480 3.635905 2.425397 1.336291 2.381568 13 C 5.247349 4.378897 3.036392 2.523285 3.785473 14 O 5.294233 4.156143 2.861276 2.946060 4.374521 15 C 6.575068 5.828520 4.497414 3.751647 4.766389 16 H 6.799214 6.181706 4.898081 4.005754 4.838576 17 H 6.784743 6.170401 4.883237 3.986379 4.812548 18 H 7.363810 6.465139 5.120211 4.602703 5.739411 19 H 4.683951 4.407247 3.314064 1.997507 2.468533 20 H 3.445473 2.113094 1.076356 2.171808 3.481519 21 H 2.194406 1.082019 2.110958 3.401043 3.943374 22 H 1.091581 2.126854 3.229152 3.676547 3.246455 23 Br 2.021723 2.831829 3.877416 4.322381 3.900807 6 7 8 9 10 6 C 0.000000 7 H 1.082509 0.000000 8 C 2.489838 2.695361 0.000000 9 H 2.582400 2.325151 1.087868 0.000000 10 H 3.211906 3.450289 1.093562 1.759940 0.000000 11 H 3.213649 3.452397 1.093654 1.758690 1.773341 12 N 3.596810 4.485058 2.830764 3.899116 2.850689 13 C 4.916340 5.865553 4.235892 5.316333 4.126558 14 O 5.296379 6.330727 5.122740 6.169010 5.092789 15 C 6.031911 6.872671 4.781083 5.854476 4.482386 16 H 6.130325 6.893234 4.661892 5.691045 4.496904 17 H 6.110958 6.870447 4.622266 5.653413 4.087601 18 H 6.957625 7.847668 5.850638 6.928827 5.543607 19 H 3.809084 4.519094 2.325504 3.407773 2.204273 20 H 3.903857 4.985820 4.740524 5.593734 4.977078 21 H 3.472410 4.355910 5.446607 5.924923 5.920061 22 H 2.127658 2.506230 4.521439 4.566702 5.028383 23 Br 2.842231 3.074068 5.085383 5.075024 5.965042 11 12 13 14 15 11 H 0.000000 12 N 2.834283 0.000000 13 C 4.115435 1.440773 0.000000 14 O 5.088368 2.313457 1.201798 0.000000 15 C 4.465707 2.444653 1.498621 2.404908 0.000000 16 H 4.109392 2.715668 2.138712 3.103520 1.092955 17 H 4.430828 2.702255 2.139911 3.113678 1.092874 18 H 5.535579 3.367214 2.117663 2.550947 1.086041 19 H 2.166760 1.013360 2.067234 3.155920 2.463846 20 H 4.995058 2.670040 2.725004 2.149176 4.219893 21 H 5.938636 4.530374 5.056199 4.598985 6.546866 22 H 5.310169 4.992051 6.043087 6.045043 7.370917 23 Br 5.460136 5.573718 6.587318 6.566001 7.896134 16 17 18 19 20 16 H 0.000000 17 H 1.765233 0.000000 18 H 1.781734 1.782878 0.000000 19 H 2.486453 2.468716 3.526725 0.000000 20 H 4.744323 4.730274 4.634771 3.671602 0.000000 21 H 6.960970 6.950831 7.061239 5.376501 2.450214 22 H 7.681385 7.483659 8.144954 5.482728 4.132384 23 Br 7.926029 8.274785 8.656960 6.044057 4.707023 21 22 23 21 H 0.000000 22 H 2.518841 0.000000 23 Br 3.070104 2.483884 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 -1.617491 -0.021151 0.882201 2 6 0 -0.744810 -1.203468 0.840793 3 6 0 0.563473 -1.107242 0.542934 4 6 0 1.139793 0.174045 0.239879 5 6 0 0.334604 1.385769 0.273943 6 6 0 -0.975664 1.265731 0.573066 7 1 0 -1.603585 2.146782 0.609023 8 6 0 0.953879 2.725163 -0.015337 9 1 0 0.200146 3.506258 0.057020 10 1 0 1.747126 2.964875 0.698228 11 1 0 1.374099 2.767412 -1.024153 12 7 0 2.428831 0.310027 -0.085027 13 6 0 3.475773 -0.673256 -0.198580 14 8 0 3.273438 -1.842335 -0.007183 15 6 0 4.794928 -0.067132 -0.570479 16 1 0 4.720199 0.437666 -1.536991 17 1 0 5.093655 0.677558 0.171526 18 1 0 5.542294 -0.853254 -0.624708 19 1 0 2.736518 1.255534 -0.280588 20 1 0 1.195292 -1.978433 0.523614 21 1 0 -1.185436 -2.164179 1.072412 22 1 0 -2.177704 0.027710 1.817788 23 35 0 -3.096538 -0.316863 -0.464030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5092138 0.3037351 0.2682067 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 938.4825738556 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.57D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 -0.000033 0.000015 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11232675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 863 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 416 35. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67016957 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000102868 -0.000116312 -0.000050233 2 6 0.000028085 0.000005599 0.000062933 3 6 -0.000013253 -0.000014292 -0.000014422 4 6 0.000051645 0.000063761 0.000024886 5 6 0.000005095 -0.000017799 -0.000008010 6 6 0.000069104 0.000002227 -0.000018444 7 1 -0.000002999 -0.000004148 0.000009602 8 6 0.000000322 -0.000002553 -0.000003006 9 1 -0.000011835 0.000011391 0.000000418 10 1 -0.000003734 0.000003477 -0.000003081 11 1 -0.000004649 0.000025086 0.000014956 12 7 -0.000044045 -0.000012407 -0.000082759 13 6 -0.000021513 0.000028659 0.000077976 14 8 0.000018754 -0.000037881 -0.000013189 15 6 0.000025332 0.000059977 -0.000020209 16 1 -0.000019089 0.000002016 0.000012285 17 1 -0.000018060 -0.000009712 -0.000007788 18 1 0.000008019 0.000011072 0.000003889 19 1 0.000001089 -0.000000369 0.000007802 20 1 -0.000019007 -0.000013789 -0.000018294 21 1 0.000004785 -0.000018885 -0.000003980 22 1 0.000028459 0.000024234 0.000024923 23 35 0.000020362 0.000010647 0.000003746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116312 RMS 0.000032797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056295 RMS 0.000016372 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= -2.43D-06 DEPred=-9.34D-07 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.0454D-01 3.9624D-02 Trust test= 2.60D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00378 0.00694 0.00851 0.01036 0.01470 Eigenvalues --- 0.01602 0.01707 0.01729 0.01860 0.02044 Eigenvalues --- 0.02135 0.02282 0.02475 0.03793 0.04341 Eigenvalues --- 0.06764 0.07078 0.07302 0.07451 0.07546 Eigenvalues --- 0.11673 0.12982 0.15705 0.15976 0.15997 Eigenvalues --- 0.16000 0.16000 0.16009 0.16026 0.16316 Eigenvalues --- 0.16504 0.16924 0.17218 0.21199 0.22497 Eigenvalues --- 0.22739 0.23661 0.24629 0.24989 0.25945 Eigenvalues --- 0.30030 0.31952 0.33136 0.34038 0.34285 Eigenvalues --- 0.34326 0.34386 0.34483 0.34943 0.35051 Eigenvalues --- 0.35092 0.35362 0.35603 0.35684 0.36257 Eigenvalues --- 0.37145 0.38809 0.45462 0.51833 0.55267 Eigenvalues --- 0.56430 0.65156 0.97975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-8.50936236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47889 -0.05558 -0.28875 -0.07909 0.00422 RFO-DIIS coefs: -0.05969 Iteration 1 RMS(Cart)= 0.00210244 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77806 0.00003 -0.00003 0.00009 0.00007 2.77813 R2 2.77961 0.00005 0.00011 0.00007 0.00018 2.77979 R3 2.06279 0.00000 0.00033 -0.00016 0.00017 2.06296 R4 3.82050 -0.00003 -0.00141 0.00048 -0.00093 3.81957 R5 2.54207 -0.00003 0.00020 -0.00017 0.00003 2.54211 R6 2.04472 -0.00001 0.00007 -0.00006 0.00001 2.04473 R7 2.71601 0.00001 -0.00038 0.00022 -0.00016 2.71585 R8 2.03402 -0.00002 0.00012 -0.00014 -0.00002 2.03400 R9 2.75003 -0.00000 -0.00028 0.00009 -0.00018 2.74985 R10 2.52522 -0.00005 0.00076 -0.00042 0.00034 2.52556 R11 2.54986 -0.00002 0.00014 -0.00010 0.00004 2.54990 R12 2.84161 -0.00002 0.00003 -0.00010 -0.00007 2.84154 R13 2.04565 -0.00001 0.00007 -0.00007 -0.00000 2.04564 R14 2.05577 0.00000 0.00006 -0.00003 0.00003 2.05581 R15 2.06653 -0.00001 0.00010 -0.00008 0.00002 2.06655 R16 2.06671 -0.00001 0.00005 -0.00007 -0.00002 2.06669 R17 2.72267 0.00005 -0.00041 0.00019 -0.00022 2.72245 R18 1.91497 -0.00000 -0.00005 0.00001 -0.00003 1.91494 R19 2.27107 -0.00002 -0.00012 0.00008 -0.00003 2.27104 R20 2.83198 -0.00001 0.00008 -0.00006 0.00002 2.83200 R21 2.06539 -0.00001 0.00005 -0.00005 -0.00001 2.06538 R22 2.06523 -0.00002 0.00002 -0.00008 -0.00006 2.06517 R23 2.05232 0.00000 0.00008 -0.00002 0.00006 2.05238 A1 2.02493 -0.00002 -0.00012 -0.00001 -0.00013 2.02480 A2 1.94421 -0.00001 -0.00079 0.00010 -0.00069 1.94352 A3 1.87328 0.00001 0.00061 -0.00007 0.00054 1.87382 A4 1.94433 -0.00000 -0.00066 0.00008 -0.00058 1.94375 A5 1.88309 0.00001 0.00031 0.00004 0.00036 1.88345 A6 1.77401 0.00001 0.00091 -0.00018 0.00073 1.77474 A7 2.12473 0.00000 0.00014 -0.00006 0.00008 2.12481 A8 2.05591 -0.00000 0.00008 -0.00005 0.00003 2.05594 A9 2.10245 -0.00000 -0.00022 0.00011 -0.00011 2.10234 A10 2.09490 0.00001 -0.00026 0.00018 -0.00008 2.09482 A11 2.11410 -0.00002 0.00032 -0.00032 -0.00000 2.11410 A12 2.07418 0.00001 -0.00006 0.00014 0.00008 2.07426 A13 2.11239 -0.00000 0.00039 -0.00023 0.00016 2.11255 A14 2.12798 0.00002 -0.00064 0.00057 -0.00007 2.12791 A15 2.04282 -0.00002 0.00025 -0.00034 -0.00009 2.04273 A16 2.05827 0.00001 -0.00014 0.00012 -0.00003 2.05824 A17 2.10516 0.00000 0.00029 -0.00016 0.00013 2.10529 A18 2.11975 -0.00001 -0.00014 0.00004 -0.00010 2.11965 A19 2.15093 -0.00000 0.00001 0.00000 0.00001 2.15094 A20 2.03978 -0.00000 0.00010 -0.00007 0.00003 2.03981 A21 2.09235 0.00000 -0.00010 0.00006 -0.00005 2.09230 A22 1.91921 -0.00001 0.00026 -0.00023 0.00004 1.91925 A23 1.94814 0.00001 0.00021 -0.00011 0.00010 1.94824 A24 1.94992 -0.00001 0.00002 -0.00006 -0.00004 1.94988 A25 1.87737 0.00000 -0.00044 0.00027 -0.00017 1.87720 A26 1.87531 0.00002 -0.00038 0.00035 -0.00004 1.87528 A27 1.89095 -0.00000 0.00029 -0.00019 0.00010 1.89105 A28 2.27926 0.00003 -0.00101 0.00087 -0.00014 2.27912 A29 2.02057 -0.00001 -0.00002 -0.00011 -0.00014 2.02043 A30 1.98333 -0.00002 0.00103 -0.00075 0.00027 1.98360 A31 2.12822 0.00003 -0.00029 0.00040 0.00011 2.12832 A32 1.96402 -0.00006 0.00051 -0.00049 0.00002 1.96403 A33 2.19095 0.00002 -0.00020 0.00008 -0.00012 2.19083 A34 1.92417 -0.00003 0.00028 -0.00041 -0.00013 1.92404 A35 1.92593 -0.00001 0.00071 -0.00039 0.00032 1.92625 A36 1.90221 0.00002 -0.00075 0.00055 -0.00021 1.90200 A37 1.88008 0.00001 0.00020 -0.00006 0.00013 1.88021 A38 1.91475 -0.00000 -0.00034 0.00013 -0.00021 1.91454 A39 1.91668 0.00001 -0.00008 0.00018 0.00010 1.91678 D1 0.00484 -0.00001 0.00071 0.00009 0.00080 0.00563 D2 3.13207 -0.00001 0.00074 -0.00016 0.00058 3.13265 D3 -2.24415 0.00002 0.00251 -0.00011 0.00240 -2.24175 D4 0.88309 0.00002 0.00254 -0.00036 0.00218 0.88527 D5 2.11139 0.00000 0.00149 0.00009 0.00158 2.11297 D6 -1.04456 0.00000 0.00152 -0.00016 0.00136 -1.04320 D7 -0.00684 0.00000 -0.00064 -0.00018 -0.00082 -0.00766 D8 -3.13148 0.00001 -0.00075 0.00021 -0.00055 -3.13203 D9 2.24209 -0.00003 -0.00250 0.00003 -0.00247 2.23961 D10 -0.88256 -0.00002 -0.00262 0.00042 -0.00220 -0.88475 D11 -2.10811 -0.00001 -0.00158 -0.00012 -0.00170 -2.10982 D12 1.05043 -0.00000 -0.00169 0.00027 -0.00143 1.04900 D13 -0.01210 0.00001 0.00008 -0.00003 0.00005 -0.01204 D14 3.13239 0.00000 -0.00001 -0.00008 -0.00009 3.13230 D15 -3.13896 0.00001 0.00005 0.00023 0.00028 -3.13868 D16 0.00554 0.00001 -0.00005 0.00018 0.00013 0.00567 D17 0.02099 -0.00001 -0.00098 0.00003 -0.00095 0.02004 D18 -3.11963 0.00000 -0.00127 0.00054 -0.00074 -3.12037 D19 -3.12343 -0.00000 -0.00089 0.00008 -0.00081 -3.12424 D20 0.01913 0.00000 -0.00118 0.00059 -0.00059 0.01853 D21 -0.02237 0.00001 0.00104 -0.00011 0.00092 -0.02144 D22 3.11808 0.00000 0.00068 -0.00001 0.00067 3.11875 D23 3.11830 -0.00000 0.00131 -0.00059 0.00072 3.11902 D24 -0.02443 -0.00001 0.00095 -0.00049 0.00047 -0.02396 D25 -0.00788 -0.00001 -0.00029 -0.00023 -0.00052 -0.00840 D26 -3.14155 -0.00000 0.00082 -0.00040 0.00041 -3.14114 D27 3.13464 0.00000 -0.00057 0.00025 -0.00032 3.13433 D28 0.00097 0.00001 0.00054 0.00008 0.00062 0.00159 D29 0.01542 -0.00001 -0.00021 0.00019 -0.00001 0.01541 D30 3.13958 -0.00001 -0.00009 -0.00020 -0.00029 3.13928 D31 -3.12502 -0.00000 0.00015 0.00009 0.00024 -3.12478 D32 -0.00086 -0.00001 0.00027 -0.00031 -0.00004 -0.00090 D33 3.14117 0.00000 -0.00058 -0.00016 -0.00073 3.14044 D34 -1.05987 0.00000 -0.00081 -0.00004 -0.00085 -1.06073 D35 1.06047 -0.00001 -0.00028 -0.00041 -0.00069 1.05979 D36 -0.00160 -0.00000 -0.00095 -0.00005 -0.00100 -0.00259 D37 2.08054 -0.00000 -0.00119 0.00007 -0.00112 2.07942 D38 -2.08230 -0.00001 -0.00065 -0.00030 -0.00095 -2.08325 D39 0.01641 0.00002 0.00275 0.00018 0.00292 0.01934 D40 -3.12433 0.00001 0.00262 0.00011 0.00272 -3.12160 D41 -3.13296 0.00001 0.00166 0.00035 0.00200 -3.13096 D42 0.00948 0.00001 0.00153 0.00027 0.00180 0.01129 D43 -1.05452 -0.00001 -0.00270 -0.00017 -0.00287 -1.05738 D44 1.02014 -0.00002 -0.00184 -0.00075 -0.00259 1.01755 D45 3.12614 -0.00000 -0.00198 -0.00042 -0.00240 3.12374 D46 2.08797 -0.00002 -0.00284 -0.00024 -0.00308 2.08489 D47 -2.12057 -0.00002 -0.00198 -0.00082 -0.00280 -2.12337 D48 -0.01457 -0.00001 -0.00211 -0.00049 -0.00260 -0.01717 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008551 0.001800 NO RMS Displacement 0.002103 0.001200 NO Predicted change in Energy=-3.776651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008638 0.003573 0.001512 2 6 0 -0.000617 -0.013042 1.471512 3 6 0 1.138904 -0.017488 2.186428 4 6 0 2.409344 -0.020859 1.514555 5 6 0 2.489959 0.005435 0.061871 6 6 0 1.334658 0.007522 -0.635277 7 1 0 1.357769 0.028950 -1.717326 8 6 0 3.824291 0.031209 -0.630906 9 1 0 3.682624 0.047495 -1.709405 10 1 0 4.401649 0.919741 -0.360598 11 1 0 4.421507 -0.853272 -0.391982 12 7 0 3.564122 -0.049379 2.186732 13 6 0 3.823492 -0.071713 3.603675 14 8 0 2.934842 -0.086176 4.412607 15 6 0 5.288502 -0.073460 3.919333 16 1 0 5.766251 -0.958830 3.492226 17 1 0 5.771682 0.806444 3.487352 18 1 0 5.417425 -0.072276 4.997726 19 1 0 4.403949 -0.048755 1.619675 20 1 0 1.120587 -0.021126 3.262610 21 1 0 -0.960880 -0.007766 1.970156 22 1 0 -0.623497 0.802368 -0.391009 23 35 0 -0.977729 -1.645066 -0.626535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470124 0.000000 3 C 2.460042 1.345226 0.000000 4 C 2.837831 2.410358 1.437165 0.000000 5 C 2.482056 2.861887 2.517860 1.455156 0.000000 6 C 1.471001 2.494382 2.828597 2.403650 1.349348 7 H 2.185224 3.466362 3.910161 3.399021 2.109017 8 C 3.867806 4.364864 3.892434 2.570561 1.503677 9 H 4.053066 4.867049 4.653198 3.466963 2.135800 10 H 4.502114 4.858668 4.243965 2.893130 2.160785 11 H 4.512475 4.871732 4.257019 2.894234 2.161998 12 N 4.173663 3.635963 2.425428 1.336469 2.381568 13 C 5.247320 4.378741 3.036205 2.523257 3.785319 14 O 5.294194 4.155997 2.861116 2.946035 4.374382 15 C 6.575121 5.828400 4.497249 3.751703 4.766348 16 H 6.801575 6.183411 4.899344 4.007468 4.840582 17 H 6.782947 6.168841 4.881998 3.985182 4.810950 18 H 7.363620 6.464741 5.119780 4.602573 5.739230 19 H 4.684010 4.407202 3.314016 1.997568 2.468410 20 H 3.445549 2.113101 1.076345 2.171772 3.481468 21 H 2.194460 1.082025 2.110915 3.400905 3.943351 22 H 1.091669 2.126466 3.228220 3.675187 3.245584 23 Br 2.021231 2.831970 3.878390 4.323723 3.901656 6 7 8 9 10 6 C 0.000000 7 H 1.082508 0.000000 8 C 2.489750 2.695190 0.000000 9 H 2.582305 2.324943 1.087886 0.000000 10 H 3.211546 3.449555 1.093571 1.759855 0.000000 11 H 3.213844 3.452730 1.093644 1.758674 1.773402 12 N 3.596871 4.485065 2.830771 3.899143 2.851234 13 C 4.916227 5.865405 4.235831 5.316284 4.127070 14 O 5.296273 6.330600 5.122687 6.168961 5.093808 15 C 6.031908 6.872632 4.781165 5.854585 4.482272 16 H 6.132629 6.895641 4.663861 5.693080 4.498380 17 H 6.109135 6.868465 4.620970 5.652119 4.086141 18 H 6.957448 7.847483 5.850665 6.928888 5.543242 19 H 3.809006 4.518942 2.325406 3.407690 2.204421 20 H 3.903866 4.985833 4.740487 5.593718 4.977774 21 H 3.472464 4.356031 5.446550 5.924893 5.920253 22 H 2.127397 2.506533 4.520515 4.566255 5.026608 23 Br 2.842228 3.073549 5.086189 5.075063 5.965456 11 12 13 14 15 11 H 0.000000 12 N 2.833923 0.000000 13 C 4.115062 1.440659 0.000000 14 O 5.087503 2.313410 1.201782 0.000000 15 C 4.466231 2.444580 1.498631 2.404827 0.000000 16 H 4.111758 2.716761 2.138624 3.102499 1.092952 17 H 4.430221 2.701364 2.140125 3.114567 1.092841 18 H 5.536313 3.367038 2.117546 2.550642 1.086073 19 H 2.166638 1.013342 2.067296 3.155969 2.464035 20 H 4.994455 2.670052 2.724808 2.149010 4.219660 21 H 5.938406 4.530373 5.055956 4.598735 6.546631 22 H 5.309728 4.990629 6.041294 6.043676 7.368708 23 Br 5.462024 5.575761 6.589525 6.567443 7.899399 16 17 18 19 20 16 H 0.000000 17 H 1.765289 0.000000 18 H 1.781625 1.782940 0.000000 19 H 2.488082 2.467848 3.526884 0.000000 20 H 4.744914 4.729489 4.634227 3.671575 0.000000 21 H 6.962436 6.949260 7.060674 5.376421 2.450127 22 H 7.681811 7.479306 8.142248 5.481102 4.131453 23 Br 7.931985 8.275779 8.660484 6.046166 4.708032 21 22 23 21 H 0.000000 22 H 2.518977 0.000000 23 Br 3.069828 2.484128 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 -1.617038 -0.021628 0.881039 2 6 0 -0.744390 -1.203973 0.838537 3 6 0 0.563892 -1.107659 0.540618 4 6 0 1.140215 0.173791 0.238656 5 6 0 0.335067 1.385426 0.272687 6 6 0 -0.975210 1.265346 0.571846 7 1 0 -1.603066 2.146432 0.608045 8 6 0 0.954201 2.724905 -0.016300 9 1 0 0.200211 3.505848 0.055287 10 1 0 1.746730 2.965104 0.697913 11 1 0 1.375191 2.767069 -1.024787 12 7 0 2.429598 0.310019 -0.085506 13 6 0 3.476544 -0.673164 -0.198442 14 8 0 3.273593 -1.842622 -0.010140 15 6 0 4.796754 -0.066568 -0.565842 16 1 0 4.725158 0.437667 -1.532882 17 1 0 5.092827 0.678482 0.176817 18 1 0 5.544469 -0.852585 -0.617367 19 1 0 2.737317 1.255724 -0.279958 20 1 0 1.195615 -1.978889 0.520600 21 1 0 -1.184960 -2.164851 1.069600 22 1 0 -2.175057 0.027131 1.818043 23 35 0 -3.098016 -0.316433 -0.462527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5107903 0.3035943 0.2680534 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 938.4439806704 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.57D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000102 -0.000024 0.000022 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11267532. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1013 334. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1092 895. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67017071 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000030154 -0.000007467 -0.000031691 2 6 0.000023913 -0.000014190 0.000085548 3 6 -0.000062265 0.000000285 -0.000043748 4 6 0.000222830 -0.000000627 0.000117507 5 6 -0.000046352 0.000014259 -0.000054146 6 6 0.000053815 -0.000004345 0.000002129 7 1 -0.000009938 -0.000008831 0.000009720 8 6 0.000026107 -0.000002008 -0.000029353 9 1 -0.000019059 0.000006912 0.000011193 10 1 -0.000005680 -0.000005179 0.000013223 11 1 0.000005071 0.000028494 0.000016678 12 7 -0.000206157 0.000004033 -0.000169284 13 6 0.000058947 0.000024934 0.000060500 14 8 -0.000028785 -0.000030192 0.000012668 15 6 0.000020308 0.000053895 0.000032430 16 1 -0.000014474 -0.000002246 -0.000000670 17 1 -0.000018019 -0.000003392 -0.000015938 18 1 0.000017633 0.000011650 -0.000013174 19 1 0.000021019 0.000005379 0.000019960 20 1 -0.000017466 -0.000008251 -0.000012813 21 1 0.000003153 -0.000020864 -0.000013014 22 1 0.000009192 -0.000023757 0.000007585 23 35 -0.000003639 -0.000018494 -0.000005311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222830 RMS 0.000051211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165618 RMS 0.000024591 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= -1.14D-06 DEPred=-3.78D-07 R= 3.03D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.2130D-02 Trust test= 3.03D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00693 0.00867 0.01047 0.01478 Eigenvalues --- 0.01594 0.01703 0.01728 0.01881 0.02070 Eigenvalues --- 0.02142 0.02295 0.02475 0.03779 0.04468 Eigenvalues --- 0.06797 0.07080 0.07303 0.07419 0.07521 Eigenvalues --- 0.11667 0.13071 0.15696 0.15989 0.15997 Eigenvalues --- 0.16000 0.16001 0.16007 0.16040 0.16103 Eigenvalues --- 0.16491 0.16877 0.17239 0.21160 0.22494 Eigenvalues --- 0.22743 0.23593 0.24661 0.25032 0.26334 Eigenvalues --- 0.30038 0.31965 0.33308 0.34162 0.34275 Eigenvalues --- 0.34325 0.34383 0.34530 0.34788 0.35052 Eigenvalues --- 0.35085 0.35506 0.35591 0.35634 0.36415 Eigenvalues --- 0.37463 0.38967 0.45466 0.51847 0.54440 Eigenvalues --- 0.56332 0.66350 0.97938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.58205240D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69668 -0.57789 -0.18905 0.03525 0.00957 RFO-DIIS coefs: 0.01335 0.01209 Iteration 1 RMS(Cart)= 0.00140196 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77813 0.00003 0.00008 0.00002 0.00010 2.77823 R2 2.77979 0.00002 0.00018 -0.00004 0.00014 2.77993 R3 2.06296 -0.00002 0.00009 -0.00007 0.00003 2.06298 R4 3.81957 0.00001 -0.00065 0.00031 -0.00034 3.81923 R5 2.54211 -0.00004 -0.00001 -0.00006 -0.00007 2.54204 R6 2.04473 -0.00001 0.00000 -0.00002 -0.00002 2.04471 R7 2.71585 0.00005 -0.00012 0.00014 0.00002 2.71587 R8 2.03400 -0.00001 -0.00004 0.00001 -0.00003 2.03397 R9 2.74985 0.00003 -0.00014 0.00015 0.00001 2.74985 R10 2.52556 -0.00017 0.00022 -0.00036 -0.00014 2.52542 R11 2.54990 -0.00002 -0.00000 -0.00003 -0.00003 2.54987 R12 2.84154 0.00000 -0.00012 0.00008 -0.00004 2.84150 R13 2.04564 -0.00001 -0.00001 -0.00001 -0.00003 2.04562 R14 2.05581 -0.00001 0.00004 -0.00004 -0.00001 2.05580 R15 2.06655 -0.00001 0.00000 -0.00002 -0.00001 2.06654 R16 2.06669 -0.00001 -0.00002 -0.00002 -0.00004 2.06665 R17 2.72245 0.00008 -0.00005 0.00016 0.00010 2.72255 R18 1.91494 0.00001 -0.00004 0.00003 -0.00000 1.91494 R19 2.27104 0.00003 -0.00009 0.00009 0.00000 2.27104 R20 2.83200 0.00001 -0.00004 0.00005 0.00001 2.83201 R21 2.06538 0.00001 -0.00004 0.00005 0.00001 2.06539 R22 2.06517 -0.00001 -0.00008 0.00001 -0.00007 2.06510 R23 2.05238 -0.00001 0.00007 -0.00007 -0.00000 2.05238 A1 2.02480 -0.00001 -0.00012 0.00003 -0.00008 2.02471 A2 1.94352 0.00000 -0.00053 0.00018 -0.00035 1.94317 A3 1.87382 0.00000 0.00039 -0.00010 0.00029 1.87411 A4 1.94375 -0.00000 -0.00044 0.00014 -0.00031 1.94344 A5 1.88345 0.00001 0.00024 0.00000 0.00025 1.88370 A6 1.77474 -0.00000 0.00064 -0.00033 0.00031 1.77505 A7 2.12481 -0.00000 0.00007 -0.00006 0.00001 2.12482 A8 2.05594 -0.00001 0.00003 -0.00006 -0.00002 2.05592 A9 2.10234 0.00001 -0.00011 0.00012 0.00001 2.10235 A10 2.09482 0.00003 -0.00006 0.00012 0.00006 2.09489 A11 2.11410 -0.00003 -0.00005 -0.00009 -0.00014 2.11395 A12 2.07426 0.00000 0.00011 -0.00003 0.00008 2.07434 A13 2.11255 -0.00003 0.00013 -0.00016 -0.00003 2.11251 A14 2.12791 0.00004 -0.00004 0.00006 0.00002 2.12793 A15 2.04273 -0.00001 -0.00009 0.00010 0.00001 2.04274 A16 2.05824 0.00001 -0.00001 0.00003 0.00002 2.05826 A17 2.10529 -0.00002 0.00012 -0.00011 0.00001 2.10530 A18 2.11965 0.00001 -0.00011 0.00007 -0.00003 2.11962 A19 2.15094 0.00001 -0.00000 0.00003 0.00003 2.15097 A20 2.03981 -0.00001 0.00004 -0.00009 -0.00005 2.03977 A21 2.09230 0.00001 -0.00005 0.00006 0.00002 2.09232 A22 1.91925 -0.00002 -0.00000 -0.00007 -0.00007 1.91918 A23 1.94824 -0.00000 0.00008 -0.00008 -0.00000 1.94824 A24 1.94988 -0.00000 -0.00005 0.00001 -0.00004 1.94984 A25 1.87720 0.00002 -0.00012 0.00017 0.00005 1.87725 A26 1.87528 0.00002 -0.00000 0.00014 0.00014 1.87542 A27 1.89105 -0.00001 0.00009 -0.00015 -0.00006 1.89098 A28 2.27912 0.00006 -0.00011 0.00020 0.00009 2.27921 A29 2.02043 -0.00001 -0.00007 0.00009 0.00002 2.02045 A30 1.98360 -0.00006 0.00017 -0.00028 -0.00011 1.98349 A31 2.12832 0.00001 0.00013 -0.00007 0.00006 2.12838 A32 1.96403 -0.00005 -0.00014 -0.00004 -0.00017 1.96386 A33 2.19083 0.00003 0.00000 0.00011 0.00011 2.19094 A34 1.92404 -0.00004 -0.00015 -0.00020 -0.00035 1.92369 A35 1.92625 -0.00002 0.00020 -0.00013 0.00007 1.92632 A36 1.90200 0.00004 -0.00014 0.00029 0.00016 1.90216 A37 1.88021 0.00001 0.00012 -0.00006 0.00006 1.88027 A38 1.91454 -0.00000 -0.00013 0.00002 -0.00011 1.91443 A39 1.91678 0.00000 0.00010 0.00007 0.00017 1.91695 D1 0.00563 -0.00000 0.00053 -0.00003 0.00050 0.00614 D2 3.13265 -0.00000 0.00027 0.00005 0.00032 3.13297 D3 -2.24175 0.00000 0.00177 -0.00043 0.00134 -2.24041 D4 0.88527 0.00000 0.00151 -0.00035 0.00115 0.88642 D5 2.11297 0.00001 0.00106 -0.00007 0.00099 2.11396 D6 -1.04320 0.00001 0.00080 0.00000 0.00080 -1.04239 D7 -0.00766 -0.00000 -0.00054 -0.00002 -0.00056 -0.00821 D8 -3.13203 0.00000 -0.00023 -0.00009 -0.00032 -3.13234 D9 2.23961 -0.00000 -0.00182 0.00041 -0.00141 2.23820 D10 -0.88475 -0.00000 -0.00151 0.00034 -0.00117 -0.88593 D11 -2.10982 -0.00001 -0.00115 0.00008 -0.00106 -2.11088 D12 1.04900 -0.00000 -0.00084 0.00002 -0.00082 1.04817 D13 -0.01204 0.00000 0.00006 -0.00012 -0.00006 -0.01210 D14 3.13230 0.00000 -0.00013 0.00002 -0.00012 3.13218 D15 -3.13868 0.00000 0.00033 -0.00020 0.00013 -3.13855 D16 0.00567 0.00000 0.00014 -0.00006 0.00007 0.00574 D17 0.02004 0.00000 -0.00070 0.00032 -0.00038 0.01966 D18 -3.12037 0.00000 -0.00069 0.00027 -0.00042 -3.12079 D19 -3.12424 0.00000 -0.00050 0.00018 -0.00032 -3.12456 D20 0.01853 0.00000 -0.00050 0.00014 -0.00036 0.01817 D21 -0.02144 -0.00000 0.00068 -0.00035 0.00033 -0.02112 D22 3.11875 -0.00000 0.00042 -0.00015 0.00027 3.11902 D23 3.11902 -0.00000 0.00068 -0.00031 0.00036 3.11939 D24 -0.02396 0.00000 0.00041 -0.00011 0.00030 -0.02366 D25 -0.00840 -0.00000 -0.00033 0.00011 -0.00022 -0.00862 D26 -3.14114 0.00000 0.00035 0.00006 0.00041 -3.14073 D27 3.13433 -0.00000 -0.00032 0.00007 -0.00026 3.13407 D28 0.00159 0.00000 0.00035 0.00002 0.00037 0.00196 D29 0.01541 0.00000 -0.00005 0.00021 0.00015 0.01556 D30 3.13928 0.00000 -0.00037 0.00027 -0.00009 3.13919 D31 -3.12478 0.00000 0.00021 0.00000 0.00022 -3.12456 D32 -0.00090 -0.00000 -0.00010 0.00007 -0.00003 -0.00094 D33 3.14044 -0.00000 -0.00045 -0.00009 -0.00053 3.13991 D34 -1.06073 0.00000 -0.00055 0.00003 -0.00052 -1.06125 D35 1.05979 -0.00001 -0.00041 -0.00022 -0.00063 1.05915 D36 -0.00259 0.00000 -0.00072 0.00012 -0.00060 -0.00319 D37 2.07942 0.00001 -0.00082 0.00024 -0.00059 2.07884 D38 -2.08325 -0.00001 -0.00068 -0.00001 -0.00070 -2.08395 D39 0.01934 0.00001 0.00221 -0.00006 0.00215 0.02149 D40 -3.12160 0.00001 0.00198 -0.00011 0.00187 -3.11973 D41 -3.13096 0.00001 0.00154 -0.00001 0.00153 -3.12943 D42 0.01129 0.00000 0.00132 -0.00006 0.00126 0.01254 D43 -1.05738 -0.00000 -0.00212 -0.00032 -0.00244 -1.05982 D44 1.01755 -0.00002 -0.00194 -0.00060 -0.00254 1.01501 D45 3.12374 0.00000 -0.00178 -0.00040 -0.00218 3.12156 D46 2.08489 -0.00001 -0.00235 -0.00037 -0.00273 2.08216 D47 -2.12337 -0.00003 -0.00217 -0.00065 -0.00282 -2.12619 D48 -0.01717 -0.00001 -0.00201 -0.00046 -0.00247 -0.01964 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006648 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-1.788079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008639 0.004151 0.001497 2 6 0 -0.000616 -0.013400 1.471540 3 6 0 1.138868 -0.018467 2.186443 4 6 0 2.409362 -0.021669 1.514650 5 6 0 2.490029 0.004991 0.061973 6 6 0 1.334777 0.007646 -0.635224 7 1 0 1.357929 0.029446 -1.717251 8 6 0 3.824364 0.030591 -0.630760 9 1 0 3.682650 0.046656 -1.709255 10 1 0 4.401731 0.919157 -0.360613 11 1 0 4.421551 -0.853801 -0.391536 12 7 0 3.564049 -0.050315 2.186834 13 6 0 3.823500 -0.072716 3.603816 14 8 0 2.934942 -0.089312 4.412810 15 6 0 5.288575 -0.072013 3.919188 16 1 0 5.767003 -0.957769 3.493631 17 1 0 5.770652 0.807510 3.485297 18 1 0 5.417876 -0.068758 4.997531 19 1 0 4.403914 -0.049182 1.619837 20 1 0 1.120391 -0.022681 3.262604 21 1 0 -0.960878 -0.008125 1.970165 22 1 0 -0.622414 0.804251 -0.390149 23 35 0 -0.979421 -1.642662 -0.628097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470178 0.000000 3 C 2.460065 1.345189 0.000000 4 C 2.837916 2.410377 1.437174 0.000000 5 C 2.482126 2.861910 2.517848 1.455159 0.000000 6 C 1.471076 2.494428 2.828579 2.403653 1.349332 7 H 2.185250 3.466391 3.910129 3.399016 2.109001 8 C 3.867842 4.364868 3.892419 2.570554 1.503657 9 H 4.053003 4.866982 4.653120 3.466914 2.135727 10 H 4.501957 4.858714 4.244161 2.893320 2.160760 11 H 4.512687 4.871641 4.256731 2.893941 2.161937 12 N 4.173680 3.635910 2.425390 1.336396 2.381515 13 C 5.247454 4.378810 3.036303 2.523293 3.785345 14 O 5.294495 4.156240 2.861401 2.946208 4.374543 15 C 6.575091 5.828374 4.497259 3.751560 4.766119 16 H 6.802871 6.184344 4.900068 4.008292 4.841668 17 H 6.781080 6.167385 4.880849 3.983624 4.808916 18 H 7.363798 6.464962 5.120026 4.602590 5.739117 19 H 4.684048 4.407171 3.313987 1.997513 2.468366 20 H 3.445509 2.112972 1.076328 2.171817 3.481481 21 H 2.194487 1.082016 2.110881 3.400911 3.943365 22 H 1.091684 2.126281 3.227662 3.674515 3.245077 23 Br 2.021050 2.832143 3.879019 4.324677 3.902312 6 7 8 9 10 6 C 0.000000 7 H 1.082495 0.000000 8 C 2.489697 2.695137 0.000000 9 H 2.582165 2.324799 1.087884 0.000000 10 H 3.211304 3.449171 1.093563 1.759878 0.000000 11 H 3.213977 3.453031 1.093623 1.758744 1.773338 12 N 3.596807 4.484998 2.830750 3.899100 2.851504 13 C 4.916264 5.865426 4.235836 5.316277 4.127330 14 O 5.296468 6.330776 5.122797 6.169055 5.094512 15 C 6.031710 6.872387 4.780844 5.854267 4.481696 16 H 6.133849 6.896943 4.664902 5.694156 4.499113 17 H 6.107001 6.866150 4.618827 5.649957 4.083801 18 H 6.957404 7.847363 5.850369 6.928586 5.542403 19 H 3.808954 4.518889 2.325388 3.407676 2.204510 20 H 3.903837 4.985789 4.740526 5.593689 4.978147 21 H 3.472511 4.356067 5.446545 5.924820 5.920300 22 H 2.127260 2.506647 4.519986 4.565914 5.025545 23 Br 2.842372 3.073338 5.086859 5.075196 5.965841 11 12 13 14 15 11 H 0.000000 12 N 2.833530 0.000000 13 C 4.114680 1.440713 0.000000 14 O 5.086864 2.313496 1.201783 0.000000 15 C 4.466011 2.444485 1.498634 2.404901 0.000000 16 H 4.112854 2.717388 2.138379 3.101561 1.092958 17 H 4.428302 2.700179 2.140152 3.115418 1.092805 18 H 5.536334 3.367051 2.117663 2.550938 1.086073 19 H 2.166413 1.013341 2.067270 3.155976 2.463769 20 H 4.994112 2.670114 2.725018 2.149421 4.219869 21 H 5.938295 4.530308 5.056012 4.598970 6.546635 22 H 5.309493 4.989749 6.040444 6.043314 7.367361 23 Br 5.463402 5.576964 6.591044 6.568552 7.901424 16 17 18 19 20 16 H 0.000000 17 H 1.765303 0.000000 18 H 1.781558 1.783017 0.000000 19 H 2.488905 2.466137 3.526658 0.000000 20 H 4.745395 4.729032 4.634703 3.671635 0.000000 21 H 6.963273 6.947977 7.060958 5.376375 2.449958 22 H 7.681999 7.475987 8.140905 5.480179 4.130834 23 Br 7.935488 8.275678 8.663157 6.047535 4.708620 21 22 23 21 H 0.000000 22 H 2.519046 0.000000 23 Br 3.069694 2.484242 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 -1.616765 -0.021766 0.880385 2 6 0 -0.744188 -1.204213 0.837341 3 6 0 0.564053 -1.107901 0.539411 4 6 0 1.140551 0.173581 0.237877 5 6 0 0.335429 1.385236 0.271915 6 6 0 -0.974846 1.265209 0.571031 7 1 0 -1.602652 2.146309 0.607318 8 6 0 0.954596 2.724705 -0.016943 9 1 0 0.200446 3.505537 0.054121 10 1 0 1.746711 2.965081 0.697658 11 1 0 1.376208 2.766669 -1.025156 12 7 0 2.429977 0.309822 -0.085812 13 6 0 3.477109 -0.673282 -0.198389 14 8 0 3.273817 -1.843035 -0.012289 15 6 0 4.797828 -0.066002 -0.562828 16 1 0 4.728003 0.437355 -1.530461 17 1 0 5.091445 0.679883 0.179915 18 1 0 5.546307 -0.851434 -0.612120 19 1 0 2.737892 1.255594 -0.279626 20 1 0 1.195586 -1.979243 0.519137 21 1 0 -1.184811 -2.165108 1.068190 22 1 0 -2.173570 0.027046 1.818127 23 35 0 -3.098987 -0.316159 -0.461626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5116861 0.3034989 0.2679521 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 938.4064483961 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.57D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000015 0.000020 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11290800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1663 1371. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1090 1037. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67017144 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 0.000020963 0.000018765 -0.000005751 2 6 0.000007638 -0.000019020 0.000035498 3 6 -0.000047446 0.000001001 -0.000029724 4 6 0.000175304 -0.000016773 0.000095252 5 6 -0.000052600 0.000017338 -0.000046765 6 6 0.000009239 -0.000003837 0.000018524 7 1 -0.000007476 -0.000011087 0.000000316 8 6 0.000022544 0.000001071 -0.000023882 9 1 -0.000007067 0.000003956 0.000009801 10 1 -0.000004756 0.000003533 0.000011696 11 1 0.000011145 0.000016121 0.000005903 12 7 -0.000164408 0.000011331 -0.000127528 13 6 0.000048853 0.000009045 0.000066316 14 8 -0.000018756 -0.000018576 -0.000011558 15 6 0.000000644 0.000047244 0.000033040 16 1 -0.000000600 -0.000004901 -0.000001059 17 1 -0.000002114 0.000006889 -0.000011993 18 1 0.000009957 0.000012563 -0.000013571 19 1 0.000017341 0.000009502 0.000011896 20 1 -0.000002619 -0.000007480 0.000004228 21 1 -0.000001974 -0.000020891 -0.000008835 22 1 -0.000009975 -0.000034408 -0.000006675 23 35 -0.000003837 -0.000021386 -0.000005129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175304 RMS 0.000040198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121414 RMS 0.000016923 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= -7.31D-07 DEPred=-1.79D-07 R= 4.09D+00 Trust test= 4.09D+00 RLast= 8.12D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00692 0.00891 0.01056 0.01484 Eigenvalues --- 0.01606 0.01707 0.01731 0.01876 0.02117 Eigenvalues --- 0.02143 0.02298 0.02478 0.03775 0.04817 Eigenvalues --- 0.06858 0.07045 0.07302 0.07385 0.07472 Eigenvalues --- 0.11667 0.13068 0.15280 0.15824 0.15996 Eigenvalues --- 0.15999 0.16000 0.16009 0.16036 0.16055 Eigenvalues --- 0.16543 0.16634 0.17224 0.20373 0.22188 Eigenvalues --- 0.22750 0.23226 0.24512 0.24997 0.26769 Eigenvalues --- 0.30041 0.32081 0.33393 0.34220 0.34293 Eigenvalues --- 0.34330 0.34382 0.34463 0.34947 0.35053 Eigenvalues --- 0.35150 0.35576 0.35619 0.35824 0.36643 Eigenvalues --- 0.38336 0.39998 0.45516 0.48328 0.51871 Eigenvalues --- 0.56512 0.66528 0.97775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.94166192D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.18231 -1.18231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145454 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77823 0.00001 0.00012 -0.00003 0.00009 2.77833 R2 2.77993 -0.00001 0.00017 -0.00008 0.00009 2.78002 R3 2.06298 -0.00001 0.00003 -0.00001 0.00002 2.06300 R4 3.81923 0.00001 -0.00040 0.00015 -0.00025 3.81898 R5 2.54204 -0.00002 -0.00008 0.00001 -0.00007 2.54197 R6 2.04471 -0.00000 -0.00002 0.00001 -0.00001 2.04470 R7 2.71587 0.00004 0.00002 0.00007 0.00009 2.71595 R8 2.03397 0.00000 -0.00004 0.00003 -0.00000 2.03396 R9 2.74985 0.00003 0.00001 0.00008 0.00008 2.74994 R10 2.52542 -0.00012 -0.00016 -0.00010 -0.00027 2.52516 R11 2.54987 -0.00001 -0.00004 -0.00002 -0.00005 2.54982 R12 2.84150 0.00002 -0.00005 0.00006 0.00002 2.84152 R13 2.04562 -0.00000 -0.00003 0.00002 -0.00001 2.04561 R14 2.05580 -0.00001 -0.00001 -0.00001 -0.00002 2.05578 R15 2.06654 -0.00000 -0.00002 0.00001 -0.00001 2.06653 R16 2.06665 -0.00000 -0.00005 0.00002 -0.00002 2.06662 R17 2.72255 0.00007 0.00012 0.00018 0.00030 2.72285 R18 1.91494 0.00001 -0.00000 0.00002 0.00001 1.91495 R19 2.27104 0.00001 0.00000 -0.00005 -0.00004 2.27100 R20 2.83201 0.00001 0.00001 -0.00002 -0.00001 2.83200 R21 2.06539 0.00001 0.00001 0.00004 0.00005 2.06544 R22 2.06510 -0.00000 -0.00008 0.00002 -0.00006 2.06504 R23 2.05238 -0.00001 -0.00000 -0.00002 -0.00002 2.05236 A1 2.02471 0.00000 -0.00010 0.00003 -0.00007 2.02465 A2 1.94317 0.00001 -0.00041 0.00018 -0.00023 1.94295 A3 1.87411 -0.00000 0.00034 -0.00011 0.00023 1.87434 A4 1.94344 0.00000 -0.00036 0.00014 -0.00022 1.94322 A5 1.88370 0.00001 0.00029 -0.00007 0.00022 1.88392 A6 1.77505 -0.00001 0.00036 -0.00022 0.00014 1.77519 A7 2.12482 -0.00000 0.00001 -0.00001 0.00000 2.12482 A8 2.05592 -0.00001 -0.00003 -0.00002 -0.00005 2.05587 A9 2.10235 0.00001 0.00001 0.00003 0.00004 2.10239 A10 2.09489 0.00002 0.00007 0.00002 0.00009 2.09498 A11 2.11395 -0.00001 -0.00017 0.00004 -0.00012 2.11383 A12 2.07434 -0.00001 0.00009 -0.00006 0.00003 2.07437 A13 2.11251 -0.00003 -0.00004 -0.00007 -0.00011 2.11240 A14 2.12793 0.00002 0.00003 0.00001 0.00004 2.12797 A15 2.04274 0.00001 0.00001 0.00006 0.00007 2.04281 A16 2.05826 0.00001 0.00002 0.00002 0.00004 2.05831 A17 2.10530 -0.00002 0.00001 -0.00007 -0.00006 2.10524 A18 2.11962 0.00001 -0.00004 0.00006 0.00002 2.11964 A19 2.15097 0.00001 0.00003 0.00001 0.00004 2.15101 A20 2.03977 -0.00001 -0.00006 -0.00002 -0.00007 2.03969 A21 2.09232 0.00000 0.00002 0.00001 0.00003 2.09235 A22 1.91918 -0.00001 -0.00009 0.00004 -0.00005 1.91913 A23 1.94824 -0.00001 -0.00000 -0.00005 -0.00005 1.94818 A24 1.94984 0.00001 -0.00005 0.00004 -0.00000 1.94983 A25 1.87725 0.00001 0.00006 0.00002 0.00008 1.87733 A26 1.87542 0.00001 0.00016 -0.00004 0.00013 1.87554 A27 1.89098 -0.00001 -0.00007 -0.00002 -0.00009 1.89089 A28 2.27921 0.00003 0.00011 -0.00003 0.00008 2.27929 A29 2.02045 0.00001 0.00002 0.00007 0.00009 2.02054 A30 1.98349 -0.00003 -0.00013 -0.00003 -0.00017 1.98332 A31 2.12838 -0.00002 0.00007 -0.00013 -0.00006 2.12832 A32 1.96386 -0.00000 -0.00020 0.00005 -0.00015 1.96371 A33 2.19094 0.00003 0.00014 0.00008 0.00021 2.19116 A34 1.92369 -0.00002 -0.00041 -0.00003 -0.00045 1.92325 A35 1.92632 0.00000 0.00009 0.00010 0.00019 1.92651 A36 1.90216 0.00002 0.00019 -0.00002 0.00017 1.90233 A37 1.88027 0.00000 0.00007 -0.00002 0.00005 1.88032 A38 1.91443 -0.00000 -0.00013 -0.00003 -0.00017 1.91426 A39 1.91695 -0.00000 0.00020 0.00000 0.00021 1.91716 D1 0.00614 0.00000 0.00059 -0.00020 0.00040 0.00653 D2 3.13297 0.00000 0.00038 -0.00010 0.00028 3.13325 D3 -2.24041 -0.00001 0.00158 -0.00059 0.00099 -2.23942 D4 0.88642 -0.00001 0.00136 -0.00049 0.00087 0.88729 D5 2.11396 0.00001 0.00117 -0.00036 0.00081 2.11477 D6 -1.04239 0.00001 0.00095 -0.00026 0.00069 -1.04170 D7 -0.00821 -0.00000 -0.00066 0.00019 -0.00046 -0.00868 D8 -3.13234 -0.00000 -0.00037 0.00001 -0.00036 -3.13270 D9 2.23820 0.00001 -0.00167 0.00061 -0.00106 2.23714 D10 -0.88593 0.00001 -0.00139 0.00043 -0.00096 -0.88688 D11 -2.11088 -0.00000 -0.00126 0.00038 -0.00088 -2.11176 D12 1.04817 -0.00000 -0.00097 0.00020 -0.00078 1.04740 D13 -0.01210 -0.00000 -0.00007 -0.00001 -0.00008 -0.01218 D14 3.13218 -0.00000 -0.00014 0.00005 -0.00008 3.13210 D15 -3.13855 -0.00000 0.00015 -0.00011 0.00004 -3.13850 D16 0.00574 -0.00000 0.00009 -0.00005 0.00004 0.00578 D17 0.01966 0.00000 -0.00045 0.00024 -0.00021 0.01945 D18 -3.12079 0.00000 -0.00049 0.00012 -0.00037 -3.12115 D19 -3.12456 0.00000 -0.00038 0.00017 -0.00021 -3.12478 D20 0.01817 -0.00000 -0.00043 0.00006 -0.00036 0.01781 D21 -0.02112 -0.00000 0.00039 -0.00024 0.00015 -0.02096 D22 3.11902 0.00000 0.00032 -0.00011 0.00020 3.11923 D23 3.11939 -0.00000 0.00043 -0.00013 0.00030 3.11969 D24 -0.02366 0.00000 0.00036 -0.00001 0.00035 -0.02331 D25 -0.00862 0.00000 -0.00026 0.00022 -0.00004 -0.00866 D26 -3.14073 0.00000 0.00048 0.00010 0.00058 -3.14015 D27 3.13407 0.00000 -0.00030 0.00012 -0.00019 3.13389 D28 0.00196 0.00000 0.00044 -0.00001 0.00043 0.00239 D29 0.01556 0.00000 0.00018 0.00002 0.00020 0.01576 D30 3.13919 0.00001 -0.00011 0.00020 0.00009 3.13928 D31 -3.12456 -0.00000 0.00025 -0.00011 0.00015 -3.12441 D32 -0.00094 0.00000 -0.00004 0.00008 0.00004 -0.00090 D33 3.13991 -0.00000 -0.00063 0.00009 -0.00054 3.13937 D34 -1.06125 0.00000 -0.00062 0.00011 -0.00051 -1.06176 D35 1.05915 -0.00001 -0.00075 0.00009 -0.00066 1.05849 D36 -0.00319 0.00000 -0.00071 0.00022 -0.00049 -0.00368 D37 2.07884 0.00001 -0.00069 0.00024 -0.00045 2.07838 D38 -2.08395 -0.00000 -0.00082 0.00021 -0.00061 -2.08456 D39 0.02149 0.00000 0.00254 -0.00027 0.00227 0.02375 D40 -3.11973 0.00000 0.00221 -0.00029 0.00193 -3.11780 D41 -3.12943 0.00000 0.00181 -0.00015 0.00166 -3.12777 D42 0.01254 0.00000 0.00149 -0.00017 0.00132 0.01386 D43 -1.05982 -0.00001 -0.00288 -0.00048 -0.00336 -1.06319 D44 1.01501 -0.00001 -0.00300 -0.00046 -0.00346 1.01155 D45 3.12156 -0.00000 -0.00258 -0.00041 -0.00299 3.11857 D46 2.08216 -0.00001 -0.00322 -0.00050 -0.00372 2.07844 D47 -2.12619 -0.00002 -0.00334 -0.00048 -0.00382 -2.13001 D48 -0.01964 -0.00000 -0.00292 -0.00042 -0.00334 -0.02299 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007864 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-1.470898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008632 0.004745 0.001497 2 6 0 -0.000602 -0.013650 1.471579 3 6 0 1.138858 -0.019314 2.186442 4 6 0 2.409443 -0.022435 1.514725 5 6 0 2.490068 0.004683 0.062010 6 6 0 1.334845 0.007864 -0.635178 7 1 0 1.357981 0.029928 -1.717194 8 6 0 3.824436 0.030103 -0.630684 9 1 0 3.682708 0.046017 -1.709168 10 1 0 4.401817 0.918672 -0.360589 11 1 0 4.421602 -0.854221 -0.391211 12 7 0 3.563984 -0.051239 2.186873 13 6 0 3.823522 -0.073871 3.603997 14 8 0 2.934978 -0.092855 4.412921 15 6 0 5.288640 -0.070621 3.919126 16 1 0 5.767591 -0.957185 3.495777 17 1 0 5.769832 0.808098 3.482707 18 1 0 5.418288 -0.064596 4.997405 19 1 0 4.403930 -0.049502 1.619986 20 1 0 1.120263 -0.024068 3.262597 21 1 0 -0.960872 -0.008392 1.970177 22 1 0 -0.621572 0.805876 -0.389437 23 35 0 -0.980904 -1.640508 -0.629425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470227 0.000000 3 C 2.460076 1.345151 0.000000 4 C 2.838044 2.410448 1.437220 0.000000 5 C 2.482174 2.861933 2.517848 1.455203 0.000000 6 C 1.471124 2.494456 2.828549 2.403698 1.349304 7 H 2.185240 3.466399 3.910092 3.399061 2.108987 8 C 3.867901 4.364900 3.892425 2.570553 1.503665 9 H 4.053012 4.866980 4.653087 3.466897 2.135689 10 H 4.501826 4.858741 4.244300 2.893447 2.160729 11 H 4.512909 4.871595 4.256498 2.893656 2.161932 12 N 4.173671 3.635840 2.425336 1.336255 2.381484 13 C 5.247625 4.378899 3.036422 2.523355 3.785491 14 O 5.294685 4.156368 2.861584 2.946300 4.374687 15 C 6.575104 5.828364 4.497279 3.751432 4.766028 16 H 6.804477 6.185442 4.900931 4.009424 4.843357 17 H 6.779058 6.165859 4.879634 3.981827 4.806609 18 H 7.363986 6.465170 5.120262 4.602607 5.739111 19 H 4.684132 4.407178 3.313983 1.997446 2.468419 20 H 3.445479 2.112864 1.076326 2.171876 3.481515 21 H 2.194496 1.082009 2.110866 3.400979 3.943382 22 H 1.091695 2.126172 3.227260 3.674097 3.244691 23 Br 2.020916 2.832291 3.879532 4.325505 3.902869 6 7 8 9 10 6 C 0.000000 7 H 1.082488 0.000000 8 C 2.489695 2.695163 0.000000 9 H 2.582125 2.324796 1.087873 0.000000 10 H 3.211119 3.448939 1.093560 1.759918 0.000000 11 H 3.214153 3.453364 1.093610 1.758807 1.773268 12 N 3.596738 4.484950 2.830738 3.899063 2.851710 13 C 4.916380 5.865555 4.235957 5.316382 4.127651 14 O 5.296591 6.330901 5.122910 6.169146 5.095213 15 C 6.031612 6.872285 4.780671 5.854086 4.481196 16 H 6.135580 6.898849 4.666719 5.696017 4.500637 17 H 6.104626 6.863596 4.616257 5.647338 4.081006 18 H 6.957424 7.847348 5.850190 6.928391 5.541492 19 H 3.808981 4.518947 2.325439 3.407719 2.204550 20 H 3.903808 4.985754 4.740583 5.593700 4.978436 21 H 3.472529 4.356059 5.446571 5.924810 5.920333 22 H 2.127153 2.506724 4.519626 4.565731 5.024738 23 Br 2.842509 3.073107 5.087459 5.075381 5.966185 11 12 13 14 15 11 H 0.000000 12 N 2.833162 0.000000 13 C 4.114405 1.440872 0.000000 14 O 5.086198 2.313583 1.201761 0.000000 15 C 4.465960 2.444487 1.498629 2.405006 0.000000 16 H 4.114726 2.718428 2.138073 3.100309 1.092984 17 H 4.425864 2.698780 2.140257 3.116634 1.092773 18 H 5.536613 3.367152 2.117771 2.551323 1.086062 19 H 2.166287 1.013348 2.067309 3.155976 2.463576 20 H 4.993827 2.670148 2.725187 2.149690 4.220020 21 H 5.938232 4.530244 5.056093 4.599106 6.546654 22 H 5.309381 4.989078 6.039895 6.043129 7.366314 23 Br 5.464619 5.577931 6.592323 6.569217 7.903230 16 17 18 19 20 16 H 0.000000 17 H 1.765333 0.000000 18 H 1.781464 1.783112 0.000000 19 H 2.490392 2.463919 3.526487 0.000000 20 H 4.745813 4.728577 4.635108 3.671687 0.000000 21 H 6.964185 6.946709 7.061229 5.376377 2.449840 22 H 7.682752 7.472854 8.139761 5.479519 4.130394 23 Br 7.938917 8.275127 8.665701 6.048768 4.709099 21 22 23 21 H 0.000000 22 H 2.519114 0.000000 23 Br 3.069549 2.484252 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 -1.616535 -0.021778 0.879873 2 6 0 -0.744012 -1.204312 0.836492 3 6 0 0.564186 -1.108019 0.538537 4 6 0 1.140876 0.173469 0.237177 5 6 0 0.335713 1.385150 0.271208 6 6 0 -0.974547 1.265161 0.570281 7 1 0 -1.602368 2.146246 0.606473 8 6 0 0.954942 2.724588 -0.017703 9 1 0 0.200682 3.505349 0.052821 10 1 0 1.746719 2.965127 0.697213 11 1 0 1.377126 2.766274 -1.025674 12 7 0 2.430264 0.309671 -0.086094 13 6 0 3.477602 -0.673480 -0.198376 14 8 0 3.273770 -1.843478 -0.014563 15 6 0 4.798858 -0.065608 -0.559850 16 1 0 4.730980 0.436084 -1.528515 17 1 0 5.089748 0.681760 0.182429 18 1 0 5.548202 -0.850383 -0.606145 19 1 0 2.738463 1.255480 -0.279307 20 1 0 1.195569 -1.979465 0.518123 21 1 0 -1.184704 -2.165193 1.067234 22 1 0 -2.172447 0.027163 1.818150 23 35 0 -3.099785 -0.315981 -0.460842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5123999 0.3034217 0.2678669 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 938.3724850496 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.57D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000010 0.000020 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= 11290800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 827 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1805. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1089 864. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67017203 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.000053428 0.000035502 0.000018955 2 6 -0.000007044 -0.000021525 -0.000014469 3 6 -0.000020374 -0.000004277 -0.000006242 4 6 0.000064536 -0.000014382 0.000038209 5 6 -0.000028191 0.000007498 -0.000022192 6 6 -0.000026950 -0.000008354 0.000017521 7 1 -0.000001677 -0.000008075 -0.000004519 8 6 0.000010380 0.000006370 -0.000006938 9 1 0.000002847 0.000003519 0.000003736 10 1 -0.000004641 0.000011164 0.000004874 11 1 0.000010124 0.000006498 -0.000003339 12 7 -0.000059952 0.000014197 -0.000036100 13 6 0.000024295 -0.000002420 0.000020757 14 8 -0.000006895 -0.000007072 -0.000009869 15 6 -0.000013092 0.000033984 0.000019474 16 1 0.000008139 0.000001824 0.000000207 17 1 0.000007403 0.000012044 -0.000004598 18 1 0.000001544 0.000013893 -0.000006102 19 1 0.000006184 0.000011135 0.000001308 20 1 0.000007364 -0.000007499 0.000009686 21 1 -0.000003452 -0.000017666 -0.000002161 22 1 -0.000021351 -0.000038071 -0.000012858 23 35 -0.000002625 -0.000028287 -0.000005340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064536 RMS 0.000019688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035433 RMS 0.000008596 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= -5.90D-07 DEPred=-1.47D-07 R= 4.01D+00 Trust test= 4.01D+00 RLast= 9.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00687 0.00880 0.01024 0.01472 Eigenvalues --- 0.01609 0.01709 0.01732 0.01882 0.02117 Eigenvalues --- 0.02148 0.02302 0.02473 0.03773 0.04623 Eigenvalues --- 0.06763 0.07082 0.07289 0.07317 0.07543 Eigenvalues --- 0.11660 0.12883 0.15563 0.15791 0.15997 Eigenvalues --- 0.16000 0.16002 0.16010 0.16049 0.16096 Eigenvalues --- 0.16477 0.16969 0.17215 0.20366 0.22108 Eigenvalues --- 0.22750 0.23249 0.24446 0.24982 0.26476 Eigenvalues --- 0.29847 0.32023 0.33515 0.34110 0.34307 Eigenvalues --- 0.34346 0.34367 0.34438 0.35000 0.35051 Eigenvalues --- 0.35207 0.35487 0.35611 0.35890 0.36249 Eigenvalues --- 0.37560 0.38743 0.45477 0.48637 0.51892 Eigenvalues --- 0.56354 0.64792 0.97874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.04529309D-08. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.38195 -0.38195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044724 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77833 -0.00001 0.00004 -0.00003 0.00000 2.77833 R2 2.78002 -0.00002 0.00003 -0.00006 -0.00003 2.77999 R3 2.06300 -0.00000 0.00001 -0.00002 -0.00002 2.06299 R4 3.81898 0.00002 -0.00010 0.00019 0.00010 3.81907 R5 2.54197 0.00001 -0.00003 0.00001 -0.00002 2.54195 R6 2.04470 0.00000 -0.00000 0.00000 -0.00000 2.04470 R7 2.71595 0.00002 0.00003 0.00004 0.00008 2.71603 R8 2.03396 0.00001 -0.00000 0.00001 0.00001 2.03397 R9 2.74994 0.00002 0.00003 0.00005 0.00009 2.75002 R10 2.52516 -0.00004 -0.00010 -0.00006 -0.00016 2.52499 R11 2.54982 0.00000 -0.00002 -0.00000 -0.00002 2.54979 R12 2.84152 0.00002 0.00001 0.00003 0.00004 2.84155 R13 2.04561 0.00000 -0.00000 0.00001 0.00000 2.04561 R14 2.05578 -0.00000 -0.00001 -0.00001 -0.00001 2.05577 R15 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 R16 2.06662 0.00001 -0.00001 0.00001 0.00000 2.06663 R17 2.72285 0.00002 0.00011 0.00009 0.00020 2.72306 R18 1.91495 0.00000 0.00000 0.00001 0.00001 1.91496 R19 2.27100 -0.00000 -0.00002 -0.00002 -0.00003 2.27097 R20 2.83200 0.00001 -0.00000 -0.00001 -0.00001 2.83199 R21 2.06544 0.00001 0.00002 0.00002 0.00004 2.06548 R22 2.06504 0.00000 -0.00002 0.00001 -0.00002 2.06503 R23 2.05236 -0.00001 -0.00001 -0.00001 -0.00002 2.05234 A1 2.02465 0.00001 -0.00003 0.00003 0.00001 2.02465 A2 1.94295 0.00001 -0.00009 0.00016 0.00007 1.94302 A3 1.87434 -0.00001 0.00009 -0.00011 -0.00003 1.87431 A4 1.94322 0.00000 -0.00009 0.00014 0.00005 1.94327 A5 1.88392 -0.00000 0.00008 -0.00008 0.00001 1.88392 A6 1.77519 -0.00001 0.00005 -0.00020 -0.00014 1.77505 A7 2.12482 0.00000 0.00000 -0.00001 -0.00001 2.12482 A8 2.05587 -0.00000 -0.00002 -0.00001 -0.00002 2.05585 A9 2.10239 0.00000 0.00002 0.00002 0.00003 2.10242 A10 2.09498 0.00000 0.00003 0.00001 0.00004 2.09502 A11 2.11383 0.00001 -0.00005 0.00003 -0.00002 2.11382 A12 2.07437 -0.00001 0.00001 -0.00004 -0.00003 2.07435 A13 2.11240 -0.00002 -0.00004 -0.00004 -0.00008 2.11232 A14 2.12797 0.00000 0.00002 0.00001 0.00003 2.12800 A15 2.04281 0.00001 0.00003 0.00003 0.00006 2.04287 A16 2.05831 0.00000 0.00002 0.00001 0.00002 2.05833 A17 2.10524 -0.00001 -0.00002 -0.00004 -0.00006 2.10518 A18 2.11964 0.00001 0.00001 0.00003 0.00004 2.11968 A19 2.15101 0.00001 0.00002 -0.00000 0.00002 2.15103 A20 2.03969 -0.00000 -0.00003 -0.00000 -0.00003 2.03967 A21 2.09235 -0.00000 0.00001 0.00000 0.00001 2.09236 A22 1.91913 0.00000 -0.00002 0.00002 -0.00000 1.91912 A23 1.94818 -0.00001 -0.00002 -0.00002 -0.00004 1.94814 A24 1.94983 0.00001 -0.00000 0.00002 0.00002 1.94985 A25 1.87733 0.00000 0.00003 0.00001 0.00004 1.87737 A26 1.87554 -0.00001 0.00005 -0.00002 0.00002 1.87557 A27 1.89089 -0.00000 -0.00003 -0.00000 -0.00004 1.89086 A28 2.27929 -0.00000 0.00003 -0.00000 0.00003 2.27931 A29 2.02054 0.00001 0.00003 0.00003 0.00006 2.02060 A30 1.98332 -0.00000 -0.00006 -0.00003 -0.00009 1.98323 A31 2.12832 -0.00003 -0.00002 -0.00006 -0.00008 2.12824 A32 1.96371 0.00002 -0.00006 0.00004 -0.00002 1.96369 A33 2.19116 0.00000 0.00008 0.00002 0.00010 2.19126 A34 1.92325 -0.00001 -0.00017 -0.00003 -0.00020 1.92304 A35 1.92651 0.00002 0.00007 0.00007 0.00014 1.92665 A36 1.90233 0.00000 0.00006 0.00001 0.00007 1.90240 A37 1.88032 -0.00001 0.00002 -0.00003 -0.00001 1.88031 A38 1.91426 -0.00000 -0.00006 -0.00002 -0.00008 1.91418 A39 1.91716 -0.00000 0.00008 -0.00000 0.00008 1.91724 D1 0.00653 0.00000 0.00015 -0.00021 -0.00006 0.00648 D2 3.13325 0.00000 0.00011 -0.00013 -0.00002 3.13323 D3 -2.23942 -0.00001 0.00038 -0.00059 -0.00021 -2.23963 D4 0.88729 -0.00001 0.00033 -0.00051 -0.00017 0.88712 D5 2.11477 0.00000 0.00031 -0.00037 -0.00006 2.11470 D6 -1.04170 0.00000 0.00026 -0.00029 -0.00003 -1.04173 D7 -0.00868 -0.00000 -0.00018 0.00019 0.00001 -0.00867 D8 -3.13270 -0.00001 -0.00014 0.00009 -0.00005 -3.13275 D9 2.23714 0.00001 -0.00040 0.00058 0.00017 2.23731 D10 -0.88688 0.00001 -0.00037 0.00048 0.00012 -0.88677 D11 -2.11176 0.00000 -0.00034 0.00037 0.00003 -2.11173 D12 1.04740 -0.00000 -0.00030 0.00028 -0.00002 1.04738 D13 -0.01218 -0.00000 -0.00003 0.00004 0.00001 -0.01218 D14 3.13210 -0.00000 -0.00003 0.00008 0.00005 3.13215 D15 -3.13850 -0.00000 0.00002 -0.00005 -0.00003 -3.13853 D16 0.00578 -0.00000 0.00002 -0.00000 0.00001 0.00579 D17 0.01945 0.00000 -0.00008 0.00017 0.00009 0.01954 D18 -3.12115 0.00000 -0.00014 0.00021 0.00007 -3.12109 D19 -3.12478 0.00000 -0.00008 0.00013 0.00005 -3.12472 D20 0.01781 0.00000 -0.00014 0.00017 0.00003 0.01783 D21 -0.02096 -0.00000 0.00006 -0.00019 -0.00013 -0.02110 D22 3.11923 0.00000 0.00008 -0.00012 -0.00005 3.11918 D23 3.11969 -0.00000 0.00011 -0.00022 -0.00011 3.11958 D24 -0.02331 0.00000 0.00013 -0.00016 -0.00002 -0.02333 D25 -0.00866 0.00000 -0.00002 0.00017 0.00016 -0.00850 D26 -3.14015 0.00000 0.00022 -0.00003 0.00019 -3.13996 D27 3.13389 0.00000 -0.00007 0.00020 0.00013 3.13402 D28 0.00239 0.00000 0.00017 0.00000 0.00017 0.00256 D29 0.01576 0.00000 0.00008 0.00001 0.00008 0.01585 D30 3.13928 0.00001 0.00003 0.00010 0.00014 3.13942 D31 -3.12441 0.00000 0.00006 -0.00006 -0.00001 -3.12442 D32 -0.00090 0.00000 0.00002 0.00003 0.00005 -0.00085 D33 3.13937 -0.00000 -0.00021 0.00010 -0.00010 3.13926 D34 -1.06176 -0.00000 -0.00019 0.00011 -0.00008 -1.06184 D35 1.05849 -0.00000 -0.00025 0.00011 -0.00015 1.05834 D36 -0.00368 0.00000 -0.00019 0.00017 -0.00001 -0.00369 D37 2.07838 0.00000 -0.00017 0.00018 0.00001 2.07839 D38 -2.08456 0.00000 -0.00023 0.00018 -0.00005 -2.08461 D39 0.02375 -0.00000 0.00087 -0.00035 0.00052 0.02427 D40 -3.11780 -0.00000 0.00074 -0.00037 0.00036 -3.11744 D41 -3.12777 0.00000 0.00063 -0.00015 0.00048 -3.12728 D42 0.01386 -0.00000 0.00050 -0.00017 0.00033 0.01419 D43 -1.06319 -0.00001 -0.00129 -0.00030 -0.00159 -1.06477 D44 1.01155 -0.00001 -0.00132 -0.00031 -0.00164 1.00991 D45 3.11857 -0.00000 -0.00114 -0.00027 -0.00141 3.11716 D46 2.07844 -0.00001 -0.00142 -0.00033 -0.00175 2.07670 D47 -2.13001 -0.00001 -0.00146 -0.00034 -0.00180 -2.13181 D48 -0.02299 -0.00000 -0.00128 -0.00029 -0.00157 -0.02455 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002532 0.001800 NO RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-4.522700D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008633 0.004816 0.001495 2 6 0 -0.000603 -0.013556 1.471579 3 6 0 1.138853 -0.019251 2.186426 4 6 0 2.409498 -0.022424 1.514735 5 6 0 2.490056 0.004791 0.061972 6 6 0 1.334827 0.007950 -0.635182 7 1 0 1.357925 0.029953 -1.717202 8 6 0 3.824455 0.030217 -0.630706 9 1 0 3.682744 0.046103 -1.709186 10 1 0 4.401791 0.918806 -0.360576 11 1 0 4.421664 -0.854064 -0.391181 12 7 0 3.563956 -0.051333 2.186850 13 6 0 3.823535 -0.074222 3.604071 14 8 0 2.934952 -0.093891 4.412910 15 6 0 5.288654 -0.070507 3.919163 16 1 0 5.767442 -0.957688 3.496869 17 1 0 5.769946 0.807581 3.481606 18 1 0 5.418403 -0.063257 4.997414 19 1 0 4.403950 -0.049451 1.620023 20 1 0 1.120251 -0.024031 3.262587 21 1 0 -0.960883 -0.008286 1.970153 22 1 0 -0.621685 0.805803 -0.389525 23 35 0 -0.980894 -1.640530 -0.629364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470227 0.000000 3 C 2.460061 1.345140 0.000000 4 C 2.838096 2.410503 1.437260 0.000000 5 C 2.482161 2.861942 2.517862 1.455249 0.000000 6 C 1.471109 2.494450 2.828537 2.403743 1.349292 7 H 2.185210 3.466384 3.910080 3.399113 2.108985 8 C 3.867923 4.364927 3.892447 2.570563 1.503686 9 H 4.053051 4.867018 4.653111 3.466917 2.135699 10 H 4.501812 4.858720 4.244282 2.893430 2.160717 11 H 4.512950 4.871630 4.256503 2.893606 2.161965 12 N 4.173638 3.635811 2.425314 1.336169 2.381494 13 C 5.247693 4.378954 3.036487 2.523392 3.785614 14 O 5.294683 4.156365 2.861603 2.946291 4.374738 15 C 6.575137 5.828392 4.497316 3.751417 4.766103 16 H 6.804994 6.185753 4.901200 4.009909 4.844186 17 H 6.778521 6.165527 4.879361 3.981219 4.805835 18 H 7.364065 6.465261 5.120364 4.602633 5.739201 19 H 4.684164 4.407200 3.313998 1.997413 2.468493 20 H 3.445468 2.112850 1.076332 2.171899 3.481542 21 H 2.194481 1.082008 2.110874 3.401040 3.943388 22 H 1.091686 2.126217 3.227342 3.674267 3.244750 23 Br 2.020967 2.832309 3.879504 4.325527 3.902887 6 7 8 9 10 6 C 0.000000 7 H 1.082490 0.000000 8 C 2.489731 2.695226 0.000000 9 H 2.582179 2.324888 1.087866 0.000000 10 H 3.211126 3.449002 1.093561 1.759940 0.000000 11 H 3.214213 3.453450 1.093611 1.758818 1.773246 12 N 3.596720 4.484953 2.830748 3.899064 2.851757 13 C 4.916471 5.865666 4.236065 5.316483 4.127821 14 O 5.296603 6.330927 5.122957 6.169186 5.095424 15 C 6.031663 6.872361 4.780726 5.854132 4.481231 16 H 6.136316 6.899697 4.667766 5.697067 4.501790 17 H 6.103903 6.862816 4.615230 5.646290 4.080023 18 H 6.957499 7.847435 5.850226 6.928416 5.541299 19 H 3.809037 4.519032 2.325499 3.407771 2.204609 20 H 3.903802 4.985750 4.740612 5.593730 4.978429 21 H 3.472510 4.356022 5.446597 5.924843 5.920310 22 H 2.127172 2.506697 4.519719 4.565825 5.024830 23 Br 2.842549 3.073106 5.087512 5.075457 5.966217 11 12 13 14 15 11 H 0.000000 12 N 2.833070 0.000000 13 C 4.114359 1.440979 0.000000 14 O 5.086007 2.313612 1.201744 0.000000 15 C 4.465949 2.444558 1.498623 2.405047 0.000000 16 H 4.115677 2.719004 2.137938 3.099722 1.093005 17 H 4.424637 2.698244 2.140348 3.117238 1.092765 18 H 5.536770 3.367252 2.117812 2.551492 1.086053 19 H 2.166255 1.013354 2.067351 3.155970 2.463572 20 H 4.993827 2.670140 2.725230 2.149712 4.220052 21 H 5.938271 4.530229 5.056154 4.599122 6.546696 22 H 5.309476 4.989186 6.040135 6.043385 7.366466 23 Br 5.464695 5.577837 6.592256 6.568902 7.903247 16 17 18 19 20 16 H 0.000000 17 H 1.765336 0.000000 18 H 1.781423 1.783147 0.000000 19 H 2.491296 2.462913 3.526481 0.000000 20 H 4.745840 4.728553 4.635221 3.671695 0.000000 21 H 6.964380 6.946524 7.061347 5.376404 2.449847 22 H 7.683418 7.472524 8.139842 5.479668 4.130483 23 Br 7.939277 8.274489 8.665992 6.048787 4.709052 21 22 23 21 H 0.000000 22 H 2.519103 0.000000 23 Br 3.069546 2.484170 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 -1.616553 -0.021599 0.879945 2 6 0 -0.744030 -1.204143 0.836807 3 6 0 0.564161 -1.107898 0.538856 4 6 0 1.140918 0.173547 0.237249 5 6 0 0.335700 1.385249 0.271170 6 6 0 -0.974560 1.265281 0.570192 7 1 0 -1.602422 2.146348 0.606172 8 6 0 0.954980 2.724645 -0.017932 9 1 0 0.200732 3.505423 0.052408 10 1 0 1.746723 2.965242 0.697003 11 1 0 1.377276 2.766159 -1.025865 12 7 0 2.430213 0.309655 -0.086078 13 6 0 3.477588 -0.673607 -0.198426 14 8 0 3.273520 -1.843620 -0.015089 15 6 0 4.798935 -0.065706 -0.559497 16 1 0 4.731476 0.434813 -1.528822 17 1 0 5.089065 0.682662 0.182059 18 1 0 5.548590 -0.850247 -0.604476 19 1 0 2.738528 1.255432 -0.279302 20 1 0 1.195532 -1.979362 0.518581 21 1 0 -1.184755 -2.164971 1.067699 22 1 0 -2.172668 0.027477 1.818085 23 35 0 -3.099730 -0.316063 -0.460870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5122857 0.3034278 0.2678704 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 938.3686410634 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.58D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000041 0.000004 0.000004 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= 11290800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1792 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1107 901. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67017207 A.U. after 7 cycles NFock= 7 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 0.000041368 0.000023937 0.000020093 2 6 -0.000009648 -0.000020080 -0.000025655 3 6 -0.000000406 -0.000006255 0.000005634 4 6 -0.000012532 -0.000012777 -0.000003631 5 6 -0.000002709 0.000000427 -0.000001277 6 6 -0.000026910 -0.000009439 0.000007593 7 1 0.000001810 -0.000005400 -0.000003584 8 6 -0.000000126 0.000009185 0.000003871 9 1 0.000004390 0.000004705 -0.000000661 10 1 -0.000005045 0.000012743 0.000000538 11 1 0.000006269 0.000004852 -0.000004976 12 7 0.000013165 0.000013877 0.000020655 13 6 0.000004642 -0.000002238 -0.000014537 14 8 -0.000001049 -0.000003381 0.000001132 15 6 -0.000011931 0.000025518 0.000003512 16 1 0.000007375 0.000008851 0.000001806 17 1 0.000005608 0.000012059 -0.000000757 18 1 -0.000003304 0.000014152 -0.000000101 19 1 -0.000000655 0.000010733 -0.000003722 20 1 0.000006625 -0.000007483 0.000005455 21 1 -0.000002006 -0.000015829 0.000001287 22 1 -0.000017211 -0.000030285 -0.000008898 23 35 0.000002279 -0.000027872 -0.000003775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041368 RMS 0.000012376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018424 RMS 0.000005417 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= -4.06D-08 DEPred=-4.52D-08 R= 8.98D-01 Trust test= 8.98D-01 RLast= 4.16D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00613 0.00749 0.00977 0.01465 Eigenvalues --- 0.01611 0.01706 0.01731 0.01883 0.02112 Eigenvalues --- 0.02152 0.02311 0.02450 0.03773 0.04117 Eigenvalues --- 0.06699 0.07098 0.07251 0.07306 0.07534 Eigenvalues --- 0.11660 0.12743 0.15757 0.15939 0.15998 Eigenvalues --- 0.16000 0.16005 0.16012 0.16051 0.16122 Eigenvalues --- 0.16290 0.17178 0.17397 0.21433 0.22519 Eigenvalues --- 0.22758 0.24021 0.24730 0.24969 0.26130 Eigenvalues --- 0.30168 0.31964 0.33365 0.34023 0.34291 Eigenvalues --- 0.34332 0.34360 0.34533 0.34899 0.35065 Eigenvalues --- 0.35098 0.35530 0.35608 0.35677 0.36404 Eigenvalues --- 0.37199 0.38886 0.45480 0.51837 0.52836 Eigenvalues --- 0.55891 0.65960 0.98029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.82231753D-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 DidBck=F Rises=F RFO-DIIS coefs: 2.51390 -1.77266 0.25876 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049928 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77833 -0.00001 -0.00002 -0.00002 -0.00004 2.77829 R2 2.77999 -0.00002 -0.00007 -0.00001 -0.00007 2.77992 R3 2.06299 0.00000 -0.00003 0.00001 -0.00002 2.06297 R4 3.81907 0.00001 0.00021 -0.00001 0.00020 3.81927 R5 2.54195 0.00001 -0.00001 0.00002 0.00001 2.54195 R6 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R7 2.71603 0.00000 0.00009 -0.00004 0.00005 2.71607 R8 2.03397 0.00001 0.00002 -0.00001 0.00001 2.03399 R9 2.75002 0.00000 0.00011 -0.00005 0.00006 2.75008 R10 2.52499 0.00002 -0.00018 0.00011 -0.00006 2.52493 R11 2.54979 0.00001 -0.00002 0.00002 -0.00001 2.54979 R12 2.84155 0.00001 0.00005 -0.00003 0.00003 2.84158 R13 2.04561 0.00000 0.00001 -0.00000 0.00001 2.04562 R14 2.05577 0.00000 -0.00002 0.00001 -0.00000 2.05576 R15 2.06653 0.00000 0.00000 0.00000 0.00001 2.06654 R16 2.06663 0.00000 0.00001 0.00000 0.00001 2.06663 R17 2.72306 -0.00001 0.00023 -0.00015 0.00008 2.72314 R18 1.91496 0.00000 0.00001 -0.00000 0.00001 1.91497 R19 2.27097 0.00000 -0.00004 0.00002 -0.00001 2.27095 R20 2.83199 -0.00000 -0.00001 -0.00001 -0.00002 2.83197 R21 2.06548 0.00001 0.00005 -0.00001 0.00004 2.06552 R22 2.06503 0.00000 -0.00001 -0.00000 -0.00001 2.06502 R23 2.05234 -0.00000 -0.00002 0.00001 -0.00001 2.05233 A1 2.02465 0.00001 0.00003 0.00001 0.00004 2.02469 A2 1.94302 0.00000 0.00017 -0.00002 0.00015 1.94317 A3 1.87431 -0.00000 -0.00010 -0.00000 -0.00010 1.87421 A4 1.94327 0.00000 0.00014 -0.00001 0.00013 1.94341 A5 1.88392 -0.00000 -0.00005 -0.00002 -0.00006 1.88386 A6 1.77505 -0.00001 -0.00025 0.00004 -0.00021 1.77483 A7 2.12482 0.00000 -0.00001 0.00000 -0.00001 2.12480 A8 2.05585 0.00000 -0.00002 0.00002 -0.00000 2.05585 A9 2.10242 -0.00000 0.00004 -0.00002 0.00001 2.10244 A10 2.09502 -0.00000 0.00004 -0.00004 0.00001 2.09503 A11 2.11382 0.00001 0.00001 0.00003 0.00004 2.11385 A12 2.07435 -0.00000 -0.00005 0.00001 -0.00004 2.07430 A13 2.11232 -0.00000 -0.00010 0.00005 -0.00005 2.11227 A14 2.12800 -0.00000 0.00003 -0.00001 0.00002 2.12802 A15 2.04287 0.00000 0.00007 -0.00005 0.00002 2.04289 A16 2.05833 -0.00000 0.00002 -0.00002 0.00001 2.05834 A17 2.10518 -0.00000 -0.00008 0.00004 -0.00005 2.10513 A18 2.11968 0.00000 0.00006 -0.00002 0.00004 2.11972 A19 2.15103 0.00000 0.00001 -0.00002 -0.00000 2.15102 A20 2.03967 0.00000 -0.00002 0.00003 0.00001 2.03967 A21 2.09236 -0.00000 0.00001 -0.00002 -0.00000 2.09236 A22 1.91912 0.00001 0.00001 0.00001 0.00002 1.91914 A23 1.94814 -0.00000 -0.00005 0.00002 -0.00003 1.94811 A24 1.94985 0.00000 0.00003 -0.00000 0.00003 1.94988 A25 1.87737 -0.00000 0.00004 -0.00003 0.00001 1.87738 A26 1.87557 -0.00001 0.00000 -0.00003 -0.00003 1.87554 A27 1.89086 0.00000 -0.00003 0.00004 0.00000 1.89086 A28 2.27931 -0.00001 0.00002 -0.00003 -0.00000 2.27931 A29 2.02060 0.00000 0.00007 -0.00005 0.00003 2.02063 A30 1.98323 0.00001 -0.00009 0.00007 -0.00002 1.98321 A31 2.12824 -0.00001 -0.00011 0.00006 -0.00005 2.12819 A32 1.96369 0.00002 0.00002 0.00002 0.00004 1.96373 A33 2.19126 -0.00001 0.00010 -0.00008 0.00002 2.19127 A34 1.92304 -0.00000 -0.00019 0.00003 -0.00016 1.92289 A35 1.92665 0.00002 0.00017 0.00004 0.00021 1.92686 A36 1.90240 -0.00001 0.00007 -0.00007 -0.00001 1.90239 A37 1.88031 -0.00001 -0.00003 -0.00000 -0.00003 1.88028 A38 1.91418 -0.00000 -0.00008 0.00000 -0.00008 1.91410 A39 1.91724 -0.00000 0.00006 -0.00000 0.00006 1.91730 D1 0.00648 0.00000 -0.00019 -0.00002 -0.00021 0.00627 D2 3.13323 0.00000 -0.00011 -0.00006 -0.00016 3.13306 D3 -2.23963 -0.00001 -0.00057 -0.00000 -0.00058 -2.24021 D4 0.88712 -0.00001 -0.00049 -0.00004 -0.00053 0.88659 D5 2.11470 -0.00000 -0.00031 -0.00004 -0.00034 2.11436 D6 -1.04173 -0.00000 -0.00022 -0.00007 -0.00030 -1.04203 D7 -0.00867 -0.00000 0.00013 0.00003 0.00017 -0.00850 D8 -3.13275 -0.00000 0.00002 0.00005 0.00007 -3.13268 D9 2.23731 0.00001 0.00053 0.00001 0.00054 2.23785 D10 -0.88677 0.00001 0.00042 0.00003 0.00045 -0.88632 D11 -2.11173 0.00000 0.00028 0.00004 0.00032 -2.11141 D12 1.04738 0.00000 0.00017 0.00006 0.00023 1.04760 D13 -0.01218 -0.00000 0.00003 -0.00000 0.00003 -0.01215 D14 3.13215 -0.00000 0.00009 -0.00004 0.00005 3.13220 D15 -3.13853 -0.00000 -0.00006 0.00003 -0.00002 -3.13856 D16 0.00579 -0.00000 0.00001 -0.00000 0.00000 0.00580 D17 0.01954 0.00000 0.00019 0.00002 0.00021 0.01975 D18 -3.12109 0.00000 0.00019 -0.00013 0.00007 -3.12102 D19 -3.12472 0.00000 0.00013 0.00006 0.00019 -3.12454 D20 0.01783 -0.00000 0.00013 -0.00009 0.00004 0.01787 D21 -0.02110 -0.00000 -0.00024 -0.00001 -0.00025 -0.02135 D22 3.11918 -0.00000 -0.00012 -0.00007 -0.00019 3.11899 D23 3.11958 -0.00000 -0.00024 0.00013 -0.00011 3.11946 D24 -0.02333 0.00000 -0.00012 0.00007 -0.00005 -0.02338 D25 -0.00850 0.00000 0.00025 0.00007 0.00032 -0.00818 D26 -3.13996 0.00000 0.00014 0.00007 0.00021 -3.13976 D27 3.13402 0.00000 0.00025 -0.00007 0.00018 3.13420 D28 0.00256 0.00000 0.00014 -0.00008 0.00006 0.00262 D29 0.01585 0.00000 0.00007 -0.00002 0.00006 0.01590 D30 3.13942 0.00000 0.00019 -0.00003 0.00015 3.13957 D31 -3.12442 0.00000 -0.00005 0.00004 -0.00000 -3.12442 D32 -0.00085 0.00000 0.00006 0.00003 0.00009 -0.00075 D33 3.13926 -0.00000 -0.00002 0.00006 0.00005 3.13931 D34 -1.06184 -0.00000 0.00001 0.00005 0.00005 -1.06179 D35 1.05834 0.00000 -0.00005 0.00010 0.00005 1.05839 D36 -0.00369 0.00000 0.00011 0.00000 0.00011 -0.00358 D37 2.07839 0.00000 0.00013 -0.00002 0.00012 2.07851 D38 -2.08461 0.00000 0.00008 0.00004 0.00011 -2.08450 D39 0.02427 -0.00000 0.00020 -0.00003 0.00016 0.02443 D40 -3.11744 -0.00000 0.00005 -0.00003 0.00002 -3.11742 D41 -3.12728 -0.00000 0.00030 -0.00003 0.00027 -3.12701 D42 0.01419 -0.00000 0.00016 -0.00002 0.00014 0.01433 D43 -1.06477 -0.00001 -0.00153 -0.00005 -0.00158 -1.06635 D44 1.00991 -0.00000 -0.00158 -0.00000 -0.00158 1.00833 D45 3.11716 -0.00000 -0.00136 -0.00003 -0.00138 3.11578 D46 2.07670 -0.00001 -0.00168 -0.00004 -0.00172 2.07497 D47 -2.13181 -0.00000 -0.00173 0.00001 -0.00173 -2.13353 D48 -0.02455 -0.00000 -0.00151 -0.00002 -0.00153 -0.02608 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002222 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-2.781949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008644 0.004788 0.001503 2 6 0 -0.000608 -0.013365 1.471568 3 6 0 1.138851 -0.019021 2.186417 4 6 0 2.409521 -0.022335 1.514723 5 6 0 2.490030 0.004962 0.061929 6 6 0 1.334786 0.008029 -0.635195 7 1 0 1.357861 0.029945 -1.717222 8 6 0 3.824450 0.030491 -0.630739 9 1 0 3.682770 0.046476 -1.709218 10 1 0 4.401735 0.919079 -0.360489 11 1 0 4.421702 -0.853793 -0.391311 12 7 0 3.563957 -0.051286 2.186807 13 6 0 3.823550 -0.074450 3.604065 14 8 0 2.934933 -0.094530 4.412846 15 6 0 5.288648 -0.070643 3.919210 16 1 0 5.767111 -0.958559 3.498045 17 1 0 5.770354 0.806681 3.480591 18 1 0 5.418346 -0.062190 4.997453 19 1 0 4.403965 -0.049317 1.619991 20 1 0 1.120289 -0.023688 3.262587 21 1 0 -0.960896 -0.008009 1.970130 22 1 0 -0.622038 0.805337 -0.389799 23 35 0 -0.980490 -1.641074 -0.628962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470207 0.000000 3 C 2.460038 1.345142 0.000000 4 C 2.838095 2.410532 1.437284 0.000000 5 C 2.482122 2.861939 2.517878 1.455279 0.000000 6 C 1.471070 2.494431 2.828536 2.403773 1.349288 7 H 2.185185 3.466366 3.910084 3.399145 2.108983 8 C 3.867915 4.364938 3.892462 2.570568 1.503701 9 H 4.053086 4.867058 4.653148 3.466943 2.135724 10 H 4.501802 4.858653 4.244193 2.893372 2.160709 11 H 4.512932 4.871701 4.256600 2.893642 2.162001 12 N 4.173602 3.635812 2.425321 1.336135 2.381510 13 C 5.247690 4.378979 3.036513 2.523399 3.785671 14 O 5.294618 4.156333 2.861573 2.946249 4.374736 15 C 6.575148 5.828418 4.497338 3.751435 4.766193 16 H 6.805424 6.185999 4.901417 4.010423 4.845052 17 H 6.778229 6.165440 4.879292 3.980842 4.805260 18 H 7.364027 6.465239 5.120339 4.602611 5.739246 19 H 4.684152 4.407220 3.314020 1.997403 2.468532 20 H 3.445466 2.112881 1.076340 2.171900 3.481554 21 H 2.194462 1.082010 2.110886 3.401075 3.943385 22 H 1.091676 2.126296 3.227567 3.674588 3.244939 23 Br 2.021072 2.832284 3.879307 4.325261 3.902727 6 7 8 9 10 6 C 0.000000 7 H 1.082495 0.000000 8 C 2.489769 2.695275 0.000000 9 H 2.582253 2.324982 1.087863 0.000000 10 H 3.211176 3.449124 1.093564 1.759948 0.000000 11 H 3.214229 3.453427 1.093616 1.758802 1.773253 12 N 3.596723 4.484964 2.830744 3.899063 2.851701 13 C 4.916510 5.865715 4.236104 5.316523 4.127843 14 O 5.296575 6.330907 5.122950 6.169183 5.095453 15 C 6.031734 6.872450 4.780810 5.854209 4.481293 16 H 6.137057 6.900553 4.668941 5.698260 4.503117 17 H 6.103425 6.862264 4.614331 5.645356 4.079173 18 H 6.957522 7.847477 5.850269 6.928454 5.541113 19 H 3.809070 4.519073 2.325509 3.407775 2.204563 20 H 3.903808 4.985761 4.740612 5.593754 4.978291 21 H 3.472482 4.355988 5.446608 5.924880 5.920227 22 H 2.127224 2.506648 4.519922 4.565973 5.025147 23 Br 2.842549 3.073190 5.087394 5.075507 5.966139 11 12 13 14 15 11 H 0.000000 12 N 2.833097 0.000000 13 C 4.114389 1.441022 0.000000 14 O 5.085950 2.313610 1.201736 0.000000 15 C 4.466040 2.444617 1.498613 2.405041 0.000000 16 H 4.116818 2.719628 2.137830 3.099135 1.093024 17 H 4.423535 2.697808 2.140486 3.117834 1.092760 18 H 5.537032 3.367285 2.117795 2.551500 1.086048 19 H 2.166295 1.013360 2.067381 3.155969 2.463641 20 H 4.993934 2.670127 2.725216 2.149662 4.220020 21 H 5.938360 4.530245 5.056193 4.599113 6.546727 22 H 5.309617 4.989515 6.040549 6.043774 7.366893 23 Br 5.464428 5.577453 6.591785 6.568270 7.902798 16 17 18 19 20 16 H 0.000000 17 H 1.765328 0.000000 18 H 1.781387 1.783176 0.000000 19 H 2.492383 2.462028 3.526526 0.000000 20 H 4.745775 4.728651 4.635142 3.671690 0.000000 21 H 6.964492 6.946578 7.061329 5.376434 2.449903 22 H 7.684263 7.472791 8.140107 5.480000 4.130728 23 Br 7.939027 8.273683 8.665710 6.048458 4.708860 21 22 23 21 H 0.000000 22 H 2.519051 0.000000 23 Br 3.069620 2.484072 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 -1.616625 -0.021355 0.880193 2 6 0 -0.744103 -1.203890 0.837464 3 6 0 0.564085 -1.107723 0.539467 4 6 0 1.140841 0.173649 0.237434 5 6 0 0.335607 1.385380 0.271246 6 6 0 -0.974653 1.265450 0.570270 7 1 0 -1.602537 2.146517 0.606027 8 6 0 0.954942 2.724724 -0.018058 9 1 0 0.200757 3.505562 0.052252 10 1 0 1.746757 2.965324 0.696801 11 1 0 1.377164 2.766133 -1.026031 12 7 0 2.430079 0.309675 -0.086017 13 6 0 3.477406 -0.673687 -0.198492 14 8 0 3.273179 -1.843688 -0.015301 15 6 0 4.798780 -0.065925 -0.559654 16 1 0 4.731559 0.433212 -1.529729 17 1 0 5.088484 0.683575 0.180917 18 1 0 5.548625 -0.850353 -0.603336 19 1 0 2.738437 1.255419 -0.279363 20 1 0 1.195500 -1.979172 0.519432 21 1 0 -1.184832 -2.164647 1.068654 22 1 0 -2.173234 0.027870 1.818020 23 35 0 -3.099439 -0.316211 -0.461095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5119837 0.3034585 0.2678993 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 938.3759548645 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.58D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000008 0.000001 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11279163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1237 228. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1106 900. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67017199 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 0.000012626 0.000004323 0.000009831 2 6 -0.000006455 -0.000017281 -0.000015607 3 6 0.000012089 -0.000011001 0.000008448 4 6 -0.000048595 0.000003497 -0.000025326 5 6 0.000013859 -0.000006438 0.000011873 6 6 -0.000011221 -0.000010498 -0.000003799 7 1 0.000002267 -0.000002368 -0.000000711 8 6 -0.000006135 0.000008435 0.000006758 9 1 0.000002124 0.000006801 -0.000002291 10 1 -0.000005039 0.000011399 -0.000002045 11 1 0.000003029 0.000007101 -0.000002400 12 7 0.000045401 0.000008095 0.000042458 13 6 -0.000006399 0.000001359 -0.000032422 14 8 -0.000000373 -0.000001375 0.000009357 15 6 -0.000002783 0.000017748 -0.000005484 16 1 0.000003617 0.000015094 0.000002228 17 1 -0.000001307 0.000011901 0.000001599 18 1 -0.000003479 0.000013919 0.000003490 19 1 -0.000004207 0.000008734 -0.000003649 20 1 0.000001521 -0.000008522 -0.000000611 21 1 -0.000000119 -0.000014831 0.000001887 22 1 -0.000007837 -0.000020880 -0.000001885 23 35 0.000007417 -0.000025212 -0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048595 RMS 0.000013705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035387 RMS 0.000005200 Search for a local minimum. Step number 12 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 12 DE= 8.62D-08 DEPred=-2.78D-08 R=-3.10D+00 Trust test=-3.10D+00 RLast= 4.20D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00466 0.00724 0.00968 0.01472 Eigenvalues --- 0.01615 0.01704 0.01732 0.01891 0.02128 Eigenvalues --- 0.02167 0.02326 0.02443 0.03773 0.04028 Eigenvalues --- 0.06756 0.07075 0.07238 0.07306 0.07467 Eigenvalues --- 0.11664 0.12714 0.15604 0.15919 0.15992 Eigenvalues --- 0.15999 0.16001 0.16009 0.16046 0.16091 Eigenvalues --- 0.16109 0.16950 0.17240 0.20980 0.22349 Eigenvalues --- 0.22766 0.23459 0.24605 0.25030 0.26837 Eigenvalues --- 0.30357 0.32168 0.33363 0.34199 0.34278 Eigenvalues --- 0.34328 0.34364 0.34545 0.34907 0.35062 Eigenvalues --- 0.35128 0.35606 0.35632 0.35739 0.36635 Eigenvalues --- 0.38337 0.40440 0.45505 0.51895 0.52237 Eigenvalues --- 0.56873 0.68156 0.98093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.33888383D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59840 -0.59840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034154 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77829 -0.00001 -0.00002 -0.00001 -0.00003 2.77826 R2 2.77992 -0.00000 -0.00004 0.00000 -0.00004 2.77988 R3 2.06297 -0.00000 -0.00001 -0.00000 -0.00001 2.06295 R4 3.81927 0.00001 0.00012 0.00002 0.00014 3.81941 R5 2.54195 0.00001 0.00000 0.00001 0.00001 2.54196 R6 2.04470 0.00000 0.00000 0.00000 0.00000 2.04471 R7 2.71607 -0.00001 0.00003 -0.00003 0.00000 2.71608 R8 2.03399 -0.00000 0.00001 -0.00000 0.00000 2.03399 R9 2.75008 -0.00001 0.00003 -0.00003 0.00000 2.75008 R10 2.52493 0.00004 -0.00004 0.00006 0.00002 2.52495 R11 2.54979 0.00000 -0.00000 0.00001 0.00001 2.54979 R12 2.84158 -0.00000 0.00002 -0.00001 0.00000 2.84159 R13 2.04562 0.00000 0.00001 -0.00000 0.00000 2.04562 R14 2.05576 0.00000 -0.00000 0.00000 0.00000 2.05577 R15 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R16 2.06663 0.00000 0.00001 0.00000 0.00001 2.06664 R17 2.72314 -0.00002 0.00005 -0.00008 -0.00003 2.72311 R18 1.91497 -0.00000 0.00001 -0.00000 0.00000 1.91497 R19 2.27095 0.00001 -0.00001 0.00001 0.00001 2.27096 R20 2.83197 -0.00000 -0.00001 0.00000 -0.00001 2.83196 R21 2.06552 -0.00000 0.00002 -0.00001 0.00001 2.06553 R22 2.06502 -0.00000 -0.00001 -0.00000 -0.00001 2.06501 R23 2.05233 0.00000 -0.00001 0.00001 0.00000 2.05234 A1 2.02469 0.00000 0.00002 0.00001 0.00003 2.02472 A2 1.94317 0.00000 0.00009 0.00001 0.00010 1.94327 A3 1.87421 -0.00000 -0.00006 -0.00002 -0.00008 1.87413 A4 1.94341 0.00000 0.00008 0.00002 0.00010 1.94350 A5 1.88386 -0.00000 -0.00004 -0.00003 -0.00007 1.88379 A6 1.77483 0.00000 -0.00013 0.00002 -0.00011 1.77472 A7 2.12480 -0.00000 -0.00001 -0.00000 -0.00001 2.12480 A8 2.05585 0.00000 -0.00000 0.00001 0.00001 2.05585 A9 2.10244 -0.00000 0.00001 -0.00001 -0.00000 2.10244 A10 2.09503 -0.00000 0.00000 -0.00002 -0.00001 2.09502 A11 2.11385 0.00000 0.00002 0.00001 0.00003 2.11388 A12 2.07430 0.00000 -0.00003 0.00001 -0.00002 2.07428 A13 2.11227 0.00001 -0.00003 0.00003 0.00000 2.11228 A14 2.12802 -0.00000 0.00001 -0.00001 0.00000 2.12802 A15 2.04289 -0.00000 0.00001 -0.00002 -0.00001 2.04289 A16 2.05834 -0.00000 0.00001 -0.00001 -0.00000 2.05833 A17 2.10513 0.00000 -0.00003 0.00002 -0.00000 2.10513 A18 2.11972 -0.00000 0.00002 -0.00001 0.00001 2.11972 A19 2.15102 -0.00000 -0.00000 -0.00001 -0.00001 2.15101 A20 2.03967 0.00000 0.00000 0.00001 0.00002 2.03969 A21 2.09236 -0.00000 -0.00000 -0.00000 -0.00001 2.09235 A22 1.91914 0.00000 0.00001 0.00000 0.00001 1.91915 A23 1.94811 0.00000 -0.00002 0.00001 -0.00001 1.94810 A24 1.94988 -0.00000 0.00002 -0.00000 0.00001 1.94989 A25 1.87738 -0.00000 0.00001 -0.00002 -0.00001 1.87737 A26 1.87554 -0.00000 -0.00002 -0.00001 -0.00003 1.87552 A27 1.89086 0.00000 0.00000 0.00001 0.00002 1.89088 A28 2.27931 -0.00001 -0.00000 -0.00001 -0.00001 2.27930 A29 2.02063 -0.00000 0.00002 -0.00002 -0.00001 2.02062 A30 1.98321 0.00001 -0.00001 0.00003 0.00002 1.98323 A31 2.12819 0.00000 -0.00003 0.00003 -0.00001 2.12818 A32 1.96373 0.00001 0.00002 0.00002 0.00004 1.96377 A33 2.19127 -0.00001 0.00001 -0.00004 -0.00003 2.19124 A34 1.92289 -0.00000 -0.00009 0.00001 -0.00008 1.92280 A35 1.92686 0.00001 0.00013 0.00001 0.00014 1.92700 A36 1.90239 -0.00001 -0.00000 -0.00002 -0.00003 1.90236 A37 1.88028 -0.00000 -0.00002 0.00000 -0.00002 1.88027 A38 1.91410 0.00000 -0.00005 0.00000 -0.00004 1.91406 A39 1.91730 -0.00000 0.00004 -0.00001 0.00003 1.91733 D1 0.00627 0.00000 -0.00013 -0.00005 -0.00017 0.00609 D2 3.13306 0.00000 -0.00010 -0.00005 -0.00015 3.13292 D3 -2.24021 -0.00000 -0.00035 -0.00008 -0.00043 -2.24064 D4 0.88659 -0.00000 -0.00032 -0.00008 -0.00040 0.88619 D5 2.11436 -0.00000 -0.00021 -0.00010 -0.00030 2.11406 D6 -1.04203 -0.00000 -0.00018 -0.00010 -0.00027 -1.04230 D7 -0.00850 -0.00000 0.00010 0.00005 0.00015 -0.00836 D8 -3.13268 -0.00000 0.00004 0.00006 0.00010 -3.13257 D9 2.23785 0.00000 0.00032 0.00008 0.00040 2.23826 D10 -0.88632 0.00000 0.00027 0.00009 0.00036 -0.88596 D11 -2.11141 0.00000 0.00019 0.00009 0.00028 -2.11113 D12 1.04760 0.00000 0.00014 0.00010 0.00024 1.04784 D13 -0.01215 0.00000 0.00002 0.00005 0.00006 -0.01209 D14 3.13220 0.00000 0.00003 0.00003 0.00007 3.13227 D15 -3.13856 0.00000 -0.00001 0.00005 0.00003 -3.13852 D16 0.00580 0.00000 0.00000 0.00003 0.00004 0.00583 D17 0.01975 -0.00000 0.00013 -0.00004 0.00009 0.01984 D18 -3.12102 0.00000 0.00004 0.00007 0.00011 -3.12091 D19 -3.12454 -0.00000 0.00011 -0.00003 0.00009 -3.12445 D20 0.01787 0.00000 0.00002 0.00008 0.00011 0.01798 D21 -0.02135 0.00000 -0.00015 0.00004 -0.00012 -0.02147 D22 3.11899 0.00000 -0.00012 0.00002 -0.00009 3.11889 D23 3.11946 -0.00000 -0.00007 -0.00007 -0.00013 3.11933 D24 -0.02338 -0.00000 -0.00003 -0.00008 -0.00011 -0.02350 D25 -0.00818 0.00000 0.00019 -0.00001 0.00018 -0.00800 D26 -3.13976 -0.00000 0.00012 -0.00009 0.00003 -3.13972 D27 3.13420 0.00000 0.00011 0.00009 0.00020 3.13440 D28 0.00262 0.00000 0.00004 0.00001 0.00005 0.00268 D29 0.01590 0.00000 0.00003 -0.00004 -0.00001 0.01590 D30 3.13957 -0.00000 0.00009 -0.00005 0.00004 3.13961 D31 -3.12442 0.00000 -0.00000 -0.00003 -0.00003 -3.12445 D32 -0.00075 0.00000 0.00006 -0.00004 0.00002 -0.00074 D33 3.13931 0.00000 0.00003 0.00004 0.00006 3.13937 D34 -1.06179 -0.00000 0.00003 0.00002 0.00005 -1.06173 D35 1.05839 0.00000 0.00003 0.00005 0.00008 1.05847 D36 -0.00358 -0.00000 0.00007 0.00002 0.00009 -0.00350 D37 2.07851 -0.00000 0.00007 0.00001 0.00008 2.07859 D38 -2.08450 0.00000 0.00007 0.00003 0.00010 -2.08440 D39 0.02443 -0.00000 0.00010 -0.00009 0.00000 0.02443 D40 -3.11742 -0.00000 0.00001 -0.00009 -0.00008 -3.11750 D41 -3.12701 0.00000 0.00016 -0.00002 0.00015 -3.12686 D42 0.01433 0.00000 0.00008 -0.00002 0.00007 0.01439 D43 -1.06635 -0.00000 -0.00094 0.00002 -0.00092 -1.06728 D44 1.00833 -0.00000 -0.00095 0.00004 -0.00091 1.00742 D45 3.11578 -0.00000 -0.00083 0.00002 -0.00080 3.11498 D46 2.07497 -0.00000 -0.00103 0.00002 -0.00101 2.07397 D47 -2.13353 -0.00000 -0.00103 0.00004 -0.00099 -2.13453 D48 -0.02608 -0.00000 -0.00091 0.00003 -0.00089 -0.02697 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.169456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4702 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4711 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0211 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3451 -DE/DX = 0.0 ! ! R6 R(2,21) 1.082 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0763 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4553 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3361 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3493 -DE/DX = 0.0 ! ! R12 R(5,8) 1.5037 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0879 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0936 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0936 -DE/DX = 0.0 ! ! R17 R(12,13) 1.441 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0134 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2017 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4986 -DE/DX = 0.0 ! ! R21 R(15,16) 1.093 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0928 -DE/DX = 0.0 ! ! R23 R(15,18) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.0063 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.3353 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.3844 -DE/DX = 0.0 ! ! A4 A(6,1,22) 111.3491 -DE/DX = 0.0 ! ! A5 A(6,1,23) 107.9372 -DE/DX = 0.0 ! ! A6 A(22,1,23) 101.6905 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7424 -DE/DX = 0.0 ! ! A8 A(1,2,21) 117.7913 -DE/DX = 0.0 ! ! A9 A(3,2,21) 120.4608 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0363 -DE/DX = 0.0 ! ! A11 A(2,3,20) 121.1149 -DE/DX = 0.0 ! ! A12 A(4,3,20) 118.8487 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0244 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.9264 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.0492 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9341 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.6151 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.4508 -DE/DX = 0.0 ! ! A19 A(1,6,5) 123.2446 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.8647 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.8831 -DE/DX = 0.0 ! ! A22 A(5,8,9) 109.9587 -DE/DX = 0.0 ! ! A23 A(5,8,10) 111.6184 -DE/DX = 0.0 ! ! A24 A(5,8,11) 111.7199 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.5662 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.4606 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.3383 -DE/DX = 0.0 ! ! A28 A(4,12,13) 130.5949 -DE/DX = 0.0 ! ! A29 A(4,12,19) 115.7734 -DE/DX = 0.0 ! ! A30 A(13,12,19) 113.6296 -DE/DX = 0.0 ! ! A31 A(12,13,14) 121.9361 -DE/DX = 0.0 ! ! A32 A(12,13,15) 112.5133 -DE/DX = 0.0 ! ! A33 A(14,13,15) 125.5506 -DE/DX = 0.0 ! ! A34 A(13,15,16) 110.1732 -DE/DX = 0.0 ! ! A35 A(13,15,17) 110.401 -DE/DX = 0.0 ! ! A36 A(13,15,18) 108.999 -DE/DX = 0.0 ! ! A37 A(16,15,17) 107.7322 -DE/DX = 0.0 ! ! A38 A(16,15,18) 109.6698 -DE/DX = 0.0 ! ! A39 A(17,15,18) 109.8531 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 179.5112 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -128.3544 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 50.7977 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 121.144 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) -59.7039 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.4872 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.4891 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) 128.2196 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) -50.7823 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) -120.9749 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 60.0232 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6961 -DE/DX = 0.0 ! ! D14 D(1,2,3,20) 179.462 -DE/DX = 0.0 ! ! D15 D(21,2,3,4) -179.826 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) 0.3321 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.1318 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) -178.8214 -DE/DX = 0.0 ! ! D19 D(20,3,4,5) -179.0227 -DE/DX = 0.0 ! ! D20 D(20,3,4,12) 1.0241 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.2233 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 178.7049 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 178.7321 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) -1.3397 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) -0.4689 -DE/DX = 0.0 ! ! D26 D(3,4,12,19) -179.8948 -DE/DX = 0.0 ! ! D27 D(5,4,12,13) 179.5762 -DE/DX = 0.0 ! ! D28 D(5,4,12,19) 0.1503 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.9112 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.8843 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.0163 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.0432 -DE/DX = 0.0 ! ! D33 D(4,5,8,9) 179.8692 -DE/DX = 0.0 ! ! D34 D(4,5,8,10) -60.8358 -DE/DX = 0.0 ! ! D35 D(4,5,8,11) 60.6415 -DE/DX = 0.0 ! ! D36 D(6,5,8,9) -0.2052 -DE/DX = 0.0 ! ! D37 D(6,5,8,10) 119.0898 -DE/DX = 0.0 ! ! D38 D(6,5,8,11) -119.4329 -DE/DX = 0.0 ! ! D39 D(4,12,13,14) 1.3999 -DE/DX = 0.0 ! ! D40 D(4,12,13,15) -178.6148 -DE/DX = 0.0 ! ! D41 D(19,12,13,14) -179.1644 -DE/DX = 0.0 ! ! D42 D(19,12,13,15) 0.8209 -DE/DX = 0.0 ! ! D43 D(12,13,15,16) -61.0975 -DE/DX = 0.0 ! ! D44 D(12,13,15,17) 57.7728 -DE/DX = 0.0 ! ! D45 D(12,13,15,18) 178.5211 -DE/DX = 0.0 ! ! D46 D(14,13,15,16) 118.8872 -DE/DX = 0.0 ! ! D47 D(14,13,15,17) -122.2425 -DE/DX = 0.0 ! ! D48 D(14,13,15,18) -1.4943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008644 0.004788 0.001503 2 6 0 -0.000608 -0.013365 1.471568 3 6 0 1.138851 -0.019021 2.186417 4 6 0 2.409521 -0.022335 1.514723 5 6 0 2.490030 0.004962 0.061929 6 6 0 1.334786 0.008029 -0.635195 7 1 0 1.357861 0.029945 -1.717222 8 6 0 3.824450 0.030491 -0.630739 9 1 0 3.682770 0.046476 -1.709218 10 1 0 4.401735 0.919079 -0.360489 11 1 0 4.421702 -0.853793 -0.391311 12 7 0 3.563957 -0.051286 2.186807 13 6 0 3.823550 -0.074450 3.604065 14 8 0 2.934933 -0.094530 4.412846 15 6 0 5.288648 -0.070643 3.919210 16 1 0 5.767111 -0.958559 3.498045 17 1 0 5.770354 0.806681 3.480591 18 1 0 5.418346 -0.062190 4.997453 19 1 0 4.403965 -0.049317 1.619991 20 1 0 1.120289 -0.023688 3.262587 21 1 0 -0.960896 -0.008009 1.970130 22 1 0 -0.622038 0.805337 -0.389799 23 35 0 -0.980490 -1.641074 -0.628962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470207 0.000000 3 C 2.460038 1.345142 0.000000 4 C 2.838095 2.410532 1.437284 0.000000 5 C 2.482122 2.861939 2.517878 1.455279 0.000000 6 C 1.471070 2.494431 2.828536 2.403773 1.349288 7 H 2.185185 3.466366 3.910084 3.399145 2.108983 8 C 3.867915 4.364938 3.892462 2.570568 1.503701 9 H 4.053086 4.867058 4.653148 3.466943 2.135724 10 H 4.501802 4.858653 4.244193 2.893372 2.160709 11 H 4.512932 4.871701 4.256600 2.893642 2.162001 12 N 4.173602 3.635812 2.425321 1.336135 2.381510 13 C 5.247690 4.378979 3.036513 2.523399 3.785671 14 O 5.294618 4.156333 2.861573 2.946249 4.374736 15 C 6.575148 5.828418 4.497338 3.751435 4.766193 16 H 6.805424 6.185999 4.901417 4.010423 4.845052 17 H 6.778229 6.165440 4.879292 3.980842 4.805260 18 H 7.364027 6.465239 5.120339 4.602611 5.739246 19 H 4.684152 4.407220 3.314020 1.997403 2.468532 20 H 3.445466 2.112881 1.076340 2.171900 3.481554 21 H 2.194462 1.082010 2.110886 3.401075 3.943385 22 H 1.091676 2.126296 3.227567 3.674588 3.244939 23 Br 2.021072 2.832284 3.879307 4.325261 3.902727 6 7 8 9 10 6 C 0.000000 7 H 1.082495 0.000000 8 C 2.489769 2.695275 0.000000 9 H 2.582253 2.324982 1.087863 0.000000 10 H 3.211176 3.449124 1.093564 1.759948 0.000000 11 H 3.214229 3.453427 1.093616 1.758802 1.773253 12 N 3.596723 4.484964 2.830744 3.899063 2.851701 13 C 4.916510 5.865715 4.236104 5.316523 4.127843 14 O 5.296575 6.330907 5.122950 6.169183 5.095453 15 C 6.031734 6.872450 4.780810 5.854209 4.481293 16 H 6.137057 6.900553 4.668941 5.698260 4.503117 17 H 6.103425 6.862264 4.614331 5.645356 4.079173 18 H 6.957522 7.847477 5.850269 6.928454 5.541113 19 H 3.809070 4.519073 2.325509 3.407775 2.204563 20 H 3.903808 4.985761 4.740612 5.593754 4.978291 21 H 3.472482 4.355988 5.446608 5.924880 5.920227 22 H 2.127224 2.506648 4.519922 4.565973 5.025147 23 Br 2.842549 3.073190 5.087394 5.075507 5.966139 11 12 13 14 15 11 H 0.000000 12 N 2.833097 0.000000 13 C 4.114389 1.441022 0.000000 14 O 5.085950 2.313610 1.201736 0.000000 15 C 4.466040 2.444617 1.498613 2.405041 0.000000 16 H 4.116818 2.719628 2.137830 3.099135 1.093024 17 H 4.423535 2.697808 2.140486 3.117834 1.092760 18 H 5.537032 3.367285 2.117795 2.551500 1.086048 19 H 2.166295 1.013360 2.067381 3.155969 2.463641 20 H 4.993934 2.670127 2.725216 2.149662 4.220020 21 H 5.938360 4.530245 5.056193 4.599113 6.546727 22 H 5.309617 4.989515 6.040549 6.043774 7.366893 23 Br 5.464428 5.577453 6.591785 6.568270 7.902798 16 17 18 19 20 16 H 0.000000 17 H 1.765328 0.000000 18 H 1.781387 1.783176 0.000000 19 H 2.492383 2.462028 3.526526 0.000000 20 H 4.745775 4.728651 4.635142 3.671690 0.000000 21 H 6.964492 6.946578 7.061329 5.376434 2.449903 22 H 7.684263 7.472791 8.140107 5.480000 4.130728 23 Br 7.939027 8.273683 8.665710 6.048458 4.708860 21 22 23 21 H 0.000000 22 H 2.519051 0.000000 23 Br 3.069620 2.484072 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 -1.616625 -0.021355 0.880193 2 6 0 -0.744103 -1.203890 0.837464 3 6 0 0.564085 -1.107723 0.539467 4 6 0 1.140841 0.173649 0.237434 5 6 0 0.335607 1.385380 0.271246 6 6 0 -0.974653 1.265450 0.570270 7 1 0 -1.602537 2.146517 0.606027 8 6 0 0.954942 2.724724 -0.018058 9 1 0 0.200757 3.505562 0.052252 10 1 0 1.746757 2.965324 0.696801 11 1 0 1.377164 2.766133 -1.026031 12 7 0 2.430079 0.309675 -0.086017 13 6 0 3.477406 -0.673687 -0.198492 14 8 0 3.273179 -1.843688 -0.015301 15 6 0 4.798780 -0.065925 -0.559654 16 1 0 4.731559 0.433212 -1.529729 17 1 0 5.088484 0.683575 0.180917 18 1 0 5.548625 -0.850353 -0.603336 19 1 0 2.738437 1.255419 -0.279363 20 1 0 1.195500 -1.979172 0.519432 21 1 0 -1.184832 -2.164647 1.068654 22 1 0 -2.173234 0.027870 1.818020 23 35 0 -3.099439 -0.316211 -0.461095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5119837 0.3034585 0.2678993 ********************************************************************** 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 -- -482.84223 -62.49629 -56.31658 -56.31201 -56.31194 Alpha occ. eigenvalues -- -19.15982 -14.42524 -10.33901 -10.31796 -10.27714 Alpha occ. eigenvalues -- -10.24697 -10.24255 -10.24115 -10.22600 -10.19900 Alpha occ. eigenvalues -- -10.19709 -8.71447 -6.54679 -6.53230 -6.53205 Alpha occ. eigenvalues -- -2.65668 -2.65272 -2.65251 -2.64101 -2.64101 Alpha occ. eigenvalues -- -1.11281 -1.02196 -0.91886 -0.84601 -0.83076 Alpha occ. eigenvalues -- -0.79451 -0.75415 -0.73607 -0.69319 -0.65672 Alpha occ. eigenvalues -- -0.62359 -0.59812 -0.54009 -0.53660 -0.50901 Alpha occ. eigenvalues -- -0.50623 -0.48323 -0.48074 -0.47054 -0.46777 Alpha occ. eigenvalues -- -0.45384 -0.43163 -0.43040 -0.42534 -0.40644 Alpha occ. eigenvalues -- -0.39685 -0.39532 -0.33347 -0.32340 -0.31790 Alpha occ. eigenvalues -- -0.31069 -0.29976 Alpha virt. eigenvalues -- -0.15914 -0.05706 -0.05266 -0.02609 -0.00797 Alpha virt. eigenvalues -- 0.00300 0.01445 0.02889 0.02968 0.03553 Alpha virt. eigenvalues -- 0.03911 0.04472 0.04893 0.05118 0.05519 Alpha virt. eigenvalues -- 0.06231 0.06470 0.06994 0.07488 0.07582 Alpha virt. eigenvalues -- 0.08097 0.08939 0.09066 0.09769 0.10419 Alpha virt. eigenvalues -- 0.10888 0.11832 0.12014 0.13282 0.13550 Alpha virt. eigenvalues -- 0.13857 0.14431 0.14579 0.15188 0.15865 Alpha virt. eigenvalues -- 0.15894 0.16647 0.17036 0.18140 0.18559 Alpha virt. eigenvalues -- 0.18684 0.18906 0.19332 0.19573 0.20059 Alpha virt. eigenvalues -- 0.20308 0.20746 0.21560 0.21842 0.22392 Alpha virt. eigenvalues -- 0.23037 0.23722 0.23958 0.24306 0.24872 Alpha virt. eigenvalues -- 0.25475 0.26433 0.26834 0.27607 0.27828 Alpha virt. eigenvalues -- 0.28197 0.28466 0.29537 0.31115 0.31622 Alpha virt. eigenvalues -- 0.32310 0.33114 0.33458 0.34149 0.35442 Alpha virt. eigenvalues -- 0.36133 0.36660 0.37125 0.37885 0.39111 Alpha virt. eigenvalues -- 0.40486 0.40784 0.41644 0.42648 0.43296 Alpha virt. eigenvalues -- 0.44627 0.45213 0.45896 0.46766 0.47812 Alpha virt. eigenvalues -- 0.48713 0.49338 0.50450 0.51173 0.51512 Alpha virt. eigenvalues -- 0.52085 0.53134 0.53505 0.55002 0.55474 Alpha virt. eigenvalues -- 0.56093 0.56844 0.58150 0.58837 0.59677 Alpha virt. eigenvalues -- 0.60922 0.61060 0.61736 0.62483 0.62600 Alpha virt. eigenvalues -- 0.63278 0.64381 0.64756 0.67017 0.67446 Alpha virt. eigenvalues -- 0.67627 0.68446 0.69177 0.69876 0.70354 Alpha virt. eigenvalues -- 0.71100 0.72132 0.74265 0.74433 0.75996 Alpha virt. eigenvalues -- 0.76179 0.76959 0.77933 0.78047 0.80459 Alpha virt. eigenvalues -- 0.81159 0.81984 0.82669 0.82968 0.84386 Alpha virt. eigenvalues -- 0.85183 0.86491 0.87416 0.90007 0.92754 Alpha virt. eigenvalues -- 0.93642 0.94310 0.97670 0.99303 1.00563 Alpha virt. eigenvalues -- 1.01735 1.03384 1.06090 1.06327 1.06825 Alpha virt. eigenvalues -- 1.08193 1.09767 1.10908 1.11310 1.13124 Alpha virt. eigenvalues -- 1.13572 1.14306 1.14835 1.16894 1.17866 Alpha virt. eigenvalues -- 1.18813 1.20734 1.23233 1.24621 1.25978 Alpha virt. eigenvalues -- 1.26690 1.26761 1.28832 1.30188 1.30997 Alpha virt. eigenvalues -- 1.32011 1.32296 1.33154 1.34307 1.37589 Alpha virt. eigenvalues -- 1.40297 1.42878 1.42938 1.44566 1.46792 Alpha virt. eigenvalues -- 1.49660 1.49893 1.53032 1.56207 1.57632 Alpha virt. eigenvalues -- 1.58496 1.59860 1.62269 1.62936 1.67842 Alpha virt. eigenvalues -- 1.69954 1.72246 1.73938 1.75603 1.77413 Alpha virt. eigenvalues -- 1.78685 1.79203 1.83352 1.84074 1.85495 Alpha virt. eigenvalues -- 1.86668 1.86918 1.88297 1.90226 1.91514 Alpha virt. eigenvalues -- 1.94886 1.95692 1.96735 1.99248 2.01282 Alpha virt. eigenvalues -- 2.03047 2.03457 2.07464 2.08373 2.11938 Alpha virt. eigenvalues -- 2.13637 2.17414 2.17887 2.18052 2.19877 Alpha virt. eigenvalues -- 2.20706 2.23830 2.27445 2.28678 2.30683 Alpha virt. eigenvalues -- 2.34141 2.34693 2.35731 2.37135 2.37306 Alpha virt. eigenvalues -- 2.39205 2.46748 2.48549 2.51987 2.55311 Alpha virt. eigenvalues -- 2.59798 2.61394 2.62561 2.62724 2.63367 Alpha virt. eigenvalues -- 2.69004 2.70644 2.73966 2.76088 2.77970 Alpha virt. eigenvalues -- 2.79120 2.80266 2.82041 2.83435 2.86604 Alpha virt. eigenvalues -- 2.88213 2.89193 2.90906 2.94334 2.95499 Alpha virt. eigenvalues -- 2.98322 3.03834 3.07268 3.08802 3.11094 Alpha virt. eigenvalues -- 3.12916 3.14481 3.16454 3.17963 3.19975 Alpha virt. eigenvalues -- 3.20734 3.22237 3.26822 3.27726 3.29101 Alpha virt. eigenvalues -- 3.29665 3.33773 3.34531 3.36870 3.38289 Alpha virt. eigenvalues -- 3.38873 3.39631 3.41970 3.44181 3.44458 Alpha virt. eigenvalues -- 3.44552 3.46043 3.46911 3.48892 3.49579 Alpha virt. eigenvalues -- 3.51649 3.52468 3.54586 3.55849 3.56382 Alpha virt. eigenvalues -- 3.60091 3.60752 3.62802 3.64861 3.67728 Alpha virt. eigenvalues -- 3.71095 3.71760 3.73369 3.74603 3.75850 Alpha virt. eigenvalues -- 3.79441 3.80555 3.83918 3.85574 3.87903 Alpha virt. eigenvalues -- 3.89288 3.91458 3.94090 3.99621 4.03508 Alpha virt. eigenvalues -- 4.11929 4.17002 4.17869 4.19543 4.27239 Alpha virt. eigenvalues -- 4.28401 4.34021 4.35502 4.48592 4.52130 Alpha virt. eigenvalues -- 4.68965 4.79399 4.91268 4.97459 5.00100 Alpha virt. eigenvalues -- 5.04315 5.07886 5.11983 5.32367 5.42596 Alpha virt. eigenvalues -- 5.55184 5.67498 6.07893 6.20758 6.21224 Alpha virt. eigenvalues -- 6.29752 6.30549 6.36759 6.77680 6.86203 Alpha virt. eigenvalues -- 6.87136 7.01931 7.19879 7.26838 7.56000 Alpha virt. eigenvalues -- 7.58177 7.72804 23.68989 23.87223 23.91434 Alpha virt. eigenvalues -- 23.93120 23.96321 24.02792 24.07421 24.15308 Alpha virt. eigenvalues -- 24.27611 35.66562 48.06801 49.99112 289.76562 Alpha virt. eigenvalues -- 289.78628 289.961521020.90079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.037558 0.175513 -0.433691 -0.177611 0.109735 0.337836 2 C 0.175513 8.385365 -0.369348 -1.069223 -1.261269 -0.524679 3 C -0.433691 -0.369348 7.313429 0.508898 -1.853669 0.261144 4 C -0.177611 -1.069223 0.508898 11.148670 -2.321683 -0.586776 5 C 0.109735 -1.261269 -1.853669 -2.321683 11.280614 0.238351 6 C 0.337836 -0.524679 0.261144 -0.586776 0.238351 5.954595 7 H -0.013010 0.004593 0.001720 0.015108 -0.047086 0.401119 8 C -0.347232 0.113220 -0.102327 -1.008606 0.131487 -0.051830 9 H 0.010176 -0.000735 0.000881 0.068464 -0.076487 -0.013766 10 H 0.001958 -0.002062 -0.004144 -0.080020 0.025446 0.018639 11 H -0.001586 0.002892 0.002858 -0.027247 -0.008604 -0.007914 12 N -0.026051 0.134501 0.121701 -0.133703 -0.249488 0.012853 13 C -0.012794 -0.007815 -0.049677 0.063978 -0.163866 0.013006 14 O 0.007831 0.106344 0.228146 -0.407223 -0.057680 0.003291 15 C 0.002801 -0.014473 -0.017017 -0.076273 0.053998 0.024318 16 H -0.000095 0.000348 0.007493 -0.002036 -0.009402 -0.000240 17 H -0.000122 0.000291 0.007752 0.000550 -0.010580 -0.000244 18 H 0.000008 0.001209 0.003689 -0.001386 -0.000838 -0.000320 19 H 0.003273 0.000491 0.009318 -0.068275 0.021985 0.002471 20 H 0.001436 0.003698 0.427403 -0.077415 0.003808 0.003184 21 H -0.028585 0.400085 -0.033894 0.019467 -0.005681 0.005625 22 H 0.437354 -0.026333 -0.009083 -0.006399 -0.016029 -0.030691 23 Br 0.115889 -0.036274 0.074168 -0.020530 0.093322 -0.072187 7 8 9 10 11 12 1 C -0.013010 -0.347232 0.010176 0.001958 -0.001586 -0.026051 2 C 0.004593 0.113220 -0.000735 -0.002062 0.002892 0.134501 3 C 0.001720 -0.102327 0.000881 -0.004144 0.002858 0.121701 4 C 0.015108 -1.008606 0.068464 -0.080020 -0.027247 -0.133703 5 C -0.047086 0.131487 -0.076487 0.025446 -0.008604 -0.249488 6 C 0.401119 -0.051830 -0.013766 0.018639 -0.007914 0.012853 7 H 0.496180 -0.013749 0.004708 0.000098 0.000239 -0.000377 8 C -0.013749 6.527481 0.377091 0.404022 0.399659 0.103528 9 H 0.004708 0.377091 0.501289 -0.014918 -0.015561 -0.000748 10 H 0.000098 0.404022 -0.014918 0.508142 -0.037743 0.002058 11 H 0.000239 0.399659 -0.015561 -0.037743 0.511180 0.002124 12 N -0.000377 0.103528 -0.000748 0.002058 0.002124 6.573182 13 C -0.000012 0.030487 -0.000241 -0.000422 0.003108 0.377128 14 O -0.000010 -0.004035 0.000012 -0.000063 -0.000052 0.017615 15 C 0.000023 -0.044225 0.000763 -0.000112 -0.001248 -0.069224 16 H -0.000000 -0.003170 -0.000003 0.000047 -0.000007 0.004010 17 H 0.000000 -0.002417 -0.000004 -0.000017 0.000049 0.002936 18 H 0.000000 0.000654 -0.000000 -0.000002 -0.000002 0.004287 19 H -0.000096 -0.012196 -0.000146 -0.000088 0.001054 0.378657 20 H 0.000052 0.000869 0.000013 -0.000001 0.000008 -0.000957 21 H -0.000178 -0.001467 -0.000001 -0.000001 -0.000002 -0.000345 22 H -0.004257 0.000721 -0.000038 0.000055 -0.000021 0.000612 23 Br -0.003095 0.009616 0.000180 -0.000220 0.000380 -0.000447 13 14 15 16 17 18 1 C -0.012794 0.007831 0.002801 -0.000095 -0.000122 0.000008 2 C -0.007815 0.106344 -0.014473 0.000348 0.000291 0.001209 3 C -0.049677 0.228146 -0.017017 0.007493 0.007752 0.003689 4 C 0.063978 -0.407223 -0.076273 -0.002036 0.000550 -0.001386 5 C -0.163866 -0.057680 0.053998 -0.009402 -0.010580 -0.000838 6 C 0.013006 0.003291 0.024318 -0.000240 -0.000244 -0.000320 7 H -0.000012 -0.000010 0.000023 -0.000000 0.000000 0.000000 8 C 0.030487 -0.004035 -0.044225 -0.003170 -0.002417 0.000654 9 H -0.000241 0.000012 0.000763 -0.000003 -0.000004 -0.000000 10 H -0.000422 -0.000063 -0.000112 0.000047 -0.000017 -0.000002 11 H 0.003108 -0.000052 -0.001248 -0.000007 0.000049 -0.000002 12 N 0.377128 0.017615 -0.069224 0.004010 0.002936 0.004287 13 C 4.901105 0.409901 -0.207307 -0.014283 -0.007922 -0.062758 14 O 0.409901 8.080247 0.038768 -0.000497 0.000019 0.005167 15 C -0.207307 0.038768 5.783760 0.387046 0.378734 0.432819 16 H -0.014283 -0.000497 0.387046 0.488442 -0.025420 -0.018760 17 H -0.007922 0.000019 0.378734 -0.025420 0.491612 -0.018939 18 H -0.062758 0.005167 0.432819 -0.018760 -0.018939 0.487138 19 H -0.040944 0.005801 0.030276 0.000758 0.000900 -0.000429 20 H -0.006973 -0.003605 -0.001097 -0.000006 -0.000009 0.000042 21 H 0.001113 0.000090 0.000140 -0.000000 -0.000000 -0.000000 22 H -0.000035 -0.000002 -0.000033 0.000000 -0.000000 0.000000 23 Br 0.000394 0.000044 0.000164 -0.000001 -0.000001 -0.000000 19 20 21 22 23 1 C 0.003273 0.001436 -0.028585 0.437354 0.115889 2 C 0.000491 0.003698 0.400085 -0.026333 -0.036274 3 C 0.009318 0.427403 -0.033894 -0.009083 0.074168 4 C -0.068275 -0.077415 0.019467 -0.006399 -0.020530 5 C 0.021985 0.003808 -0.005681 -0.016029 0.093322 6 C 0.002471 0.003184 0.005625 -0.030691 -0.072187 7 H -0.000096 0.000052 -0.000178 -0.004257 -0.003095 8 C -0.012196 0.000869 -0.001467 0.000721 0.009616 9 H -0.000146 0.000013 -0.000001 -0.000038 0.000180 10 H -0.000088 -0.000001 -0.000001 0.000055 -0.000220 11 H 0.001054 0.000008 -0.000002 -0.000021 0.000380 12 N 0.378657 -0.000957 -0.000345 0.000612 -0.000447 13 C -0.040944 -0.006973 0.001113 -0.000035 0.000394 14 O 0.005801 -0.003605 0.000090 -0.000002 0.000044 15 C 0.030276 -0.001097 0.000140 -0.000033 0.000164 16 H 0.000758 -0.000006 -0.000000 0.000000 -0.000001 17 H 0.000900 -0.000009 -0.000000 -0.000000 -0.000001 18 H -0.000429 0.000042 -0.000000 0.000000 -0.000000 19 H 0.365181 -0.000333 0.000020 0.000003 -0.000000 20 H -0.000333 0.477796 -0.005068 -0.000251 -0.000231 21 H 0.000020 -0.005068 0.490908 -0.003950 -0.004214 22 H 0.000003 -0.000251 -0.003950 0.481416 -0.039661 23 Br -0.000000 -0.000231 -0.004214 -0.039661 34.898239 Mulliken charges: 1 1 C -0.200591 2 C -0.016341 3 C -0.095749 4 C 0.239273 5 C 0.123615 6 C 0.012213 7 H 0.158031 8 C -0.507582 9 H 0.159070 10 H 0.179349 11 H 0.176434 12 N -0.253851 13 C 0.774832 14 O -0.430108 15 C -0.702602 16 H 0.185775 17 H 0.182831 18 H 0.168420 19 H 0.302317 20 H 0.177637 21 H 0.165940 22 H 0.216621 23 Br -0.015535 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016030 2 C 0.149599 3 C 0.081888 4 C 0.239273 5 C 0.123615 6 C 0.170245 8 C 0.007271 12 N 0.048466 13 C 0.774832 14 O -0.430108 15 C -0.165576 23 Br -0.015535 Electronic spatial extent (au): = 3751.5342 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9127 Y= 5.2720 Z= 1.8796 Tot= 8.1417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1318 YY= -71.5069 ZZ= -77.2036 XY= 12.4163 XZ= -8.5073 YZ= -1.5148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4823 YY= -5.8928 ZZ= -11.5894 XY= 12.4163 XZ= -8.5073 YZ= -1.5148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.9829 YYY= 19.1381 ZZZ= -12.9353 XYY= -36.2690 XXY= 35.9552 XXZ= -19.3817 XZZ= -27.7835 YZZ= -4.2670 YYZ= 0.9496 XYZ= -1.4007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2665.8088 YYYY= -746.8444 ZZZZ= -213.6558 XXXY= 130.8892 XXXZ= -28.2251 YYYX= 72.5590 YYYZ= -4.0318 ZZZX= 19.0651 ZZZY= 0.5707 XXYY= -715.5630 XXZZ= -543.0942 YYZZ= -169.6584 XXYZ= 8.7911 YYXZ= 4.0323 ZZXY= 14.4263 N-N= 9.383759548645D+02 E-N=-9.127029866282D+03 KE= 3.048778048966D+03 B after Tr= 0.023504 -0.056984 0.017398 Rot= 0.999984 0.002937 -0.000227 -0.004909 Ang= 0.66 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 C,5,B7,4,A6,3,D5,0 H,8,B8,5,A7,4,D6,0 H,8,B9,5,A8,4,D7,0 H,8,B10,5,A9,4,D8,0 N,4,B11,5,A10,6,D9,0 C,12,B12,4,A11,5,D10,0 O,13,B13,12,A12,4,D11,0 C,13,B14,12,A13,4,D12,0 H,15,B15,13,A14,12,D13,0 H,15,B16,13,A15,12,D14,0 H,15,B17,13,A16,12,D15,0 H,12,B18,4,A17,5,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,3,A19,4,D18,0 H,1,B21,2,A20,3,D19,0 Br,1,B22,2,A21,3,D20,0 Variables: B1=1.47020653 B2=1.34514224 B3=1.43728437 B4=1.45527882 B5=1.34928821 B6=1.08249491 B7=1.5037012 B8=1.08786322 B9=1.09356399 B10=1.09361573 B11=1.33613546 B12=1.44102211 B13=1.20173633 B14=1.49861333 B15=1.09302393 B16=1.09275972 B17=1.08604849 B18=1.0133599 B19=1.07634016 B20=1.08201018 B21=1.09167579 B22=2.02107215 A1=121.74235136 A2=120.03625627 A3=121.02439232 A4=117.93405525 A5=119.88314429 A6=120.61508282 A7=109.95872817 A8=111.61839941 A9=111.71986201 A10=117.04915656 A11=130.59489003 A12=121.93607607 A13=112.51334513 A14=110.17322087 A15=110.40104056 A16=108.99897237 A17=115.77338664 A18=118.84865584 A19=120.46082632 A20=111.33532007 A21=107.38442691 D1=-0.69613184 D2=1.13179549 D3=-1.22327454 D4=179.88433973 D5=178.70489253 D6=179.8692192 D7=-60.83582332 D8=60.64153438 D9=178.73208705 D10=179.57615231 D11=1.39987965 D12=-178.61479401 D13=-61.09747842 D14=57.7728436 D15=178.52105444 D16=0.15025405 D17=-179.02273456 D18=-179.82596602 D19=-128.35443349 D20=121.14398722 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 4-bromo H2O\\1,1\C,0.0 086437538,0.0047879105,0.0015027045\C,-0.0006079961,-0.0133646466,1.47 1568052\C,1.1388508316,-0.0190209182,2.1864171447\C,2.4095209864,-0.02 23349324,1.5147232071\C,2.4900297147,0.0049624497,0.0619294681\C,1.334 7862589,0.0080286321,-0.635194501\H,1.3578607869,0.0299445171,-1.71722 15299\C,3.8244495389,0.0304911156,-0.6307387978\H,3.6827699098,0.04647 57914,-1.7092181737\H,4.4017351852,0.919079123,-0.360489216\H,4.421702 3589,-0.8537932817,-0.3913112792\N,3.5639570916,-0.051285745,2.1868073 559\C,3.8235502153,-0.0744501809,3.6040651047\O,2.9349330896,-0.094529 6442,4.4128460553\C,5.2886478153,-0.0706430021,3.9192102163\H,5.767111 1461,-0.9585585725,3.4980450475\H,5.7703538504,0.8066805938,3.48059145 79\H,5.4183463975,-0.0621898389,4.9974533021\H,4.403965275,-0.04931720 81,1.6199911086\H,1.1202891051,-0.023688492,3.2625871209\H,-0.96089631 46,-0.008008705,1.9701296707\H,-0.6220384311,0.80533719,-0.3897988012\ Br,-0.9804902334,-1.6410736512,-0.6289624437\\Version=ES64L-G16RevC.01 \State=1-A\HF=-3053.670172\RMSD=5.106e-09\RMSF=1.371e-05\Dipole=2.8311 234,1.4732338,-0.2733035\Quadrupole=16.8000722,-9.9359159,-6.8641563,0 .8286877,6.4157017,-1.3373464\PG=C01 [X(C9H11Br1N1O1)]\\@ The archive entry for this job was punched. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 2 hours 48 minutes 55.2 seconds. Elapsed time: 0 days 2 hours 49 minutes 32.0 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 15:38:57 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-1704971/385009/Gau-130984.chk" ----------------------------------------------------- C9H11ONBr(+1) 2-methylacetanilide arenium 4-bromo H2O ----------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0086437538,0.0047879105,0.0015027045 C,0,-0.0006079961,-0.0133646466,1.471568052 C,0,1.1388508316,-0.0190209182,2.1864171447 C,0,2.4095209864,-0.0223349324,1.5147232071 C,0,2.4900297147,0.0049624497,0.0619294681 C,0,1.3347862589,0.0080286321,-0.635194501 H,0,1.3578607869,0.0299445171,-1.7172215299 C,0,3.8244495389,0.0304911156,-0.6307387978 H,0,3.6827699098,0.0464757914,-1.7092181737 H,0,4.4017351852,0.919079123,-0.360489216 H,0,4.4217023589,-0.8537932817,-0.3913112792 N,0,3.5639570916,-0.051285745,2.1868073559 C,0,3.8235502153,-0.0744501809,3.6040651047 O,0,2.9349330896,-0.0945296442,4.4128460553 C,0,5.2886478153,-0.0706430021,3.9192102163 H,0,5.7671111461,-0.9585585725,3.4980450475 H,0,5.7703538504,0.8066805938,3.4805914579 H,0,5.4183463975,-0.0621898389,4.9974533021 H,0,4.403965275,-0.0493172081,1.6199911086 H,0,1.1202891051,-0.023688492,3.2625871209 H,0,-0.9608963146,-0.008008705,1.9701296707 H,0,-0.6220384311,0.80533719,-0.3897988012 Br,0,-0.9804902334,-1.6410736512,-0.6289624437 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4702 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4711 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.0211 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3451 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.082 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4373 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.0763 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4553 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.3361 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3493 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.5037 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0879 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0936 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.441 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.0134 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.2017 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4986 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.093 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.0928 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.0063 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.3353 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 107.3844 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 111.3491 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 107.9372 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 101.6905 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.7424 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 117.7913 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 120.4608 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.0363 calculate D2E/DX2 analytically ! ! A11 A(2,3,20) 121.1149 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 118.8487 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0244 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 121.9264 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 117.0492 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.9341 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.6151 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 121.4508 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 123.2446 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.8647 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 119.8831 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 109.9587 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 111.6184 calculate D2E/DX2 analytically ! ! A24 A(5,8,11) 111.7199 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.5662 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.4606 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.3383 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 130.5949 calculate D2E/DX2 analytically ! ! A29 A(4,12,19) 115.7734 calculate D2E/DX2 analytically ! ! A30 A(13,12,19) 113.6296 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 121.9361 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 112.5133 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 125.5506 calculate D2E/DX2 analytically ! ! A34 A(13,15,16) 110.1732 calculate D2E/DX2 analytically ! ! A35 A(13,15,17) 110.401 calculate D2E/DX2 analytically ! ! A36 A(13,15,18) 108.999 calculate D2E/DX2 analytically ! ! A37 A(16,15,17) 107.7322 calculate D2E/DX2 analytically ! ! A38 A(16,15,18) 109.6698 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 109.8531 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 179.5112 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -128.3544 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) 50.7977 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 121.144 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,21) -59.7039 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.4872 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -179.4891 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,5) 128.2196 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,7) -50.7823 calculate D2E/DX2 analytically ! ! D11 D(23,1,6,5) -120.9749 calculate D2E/DX2 analytically ! ! D12 D(23,1,6,7) 60.0232 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.6961 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,20) 179.462 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,4) -179.826 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,20) 0.3321 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.1318 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,12) -178.8214 calculate D2E/DX2 analytically ! ! D19 D(20,3,4,5) -179.0227 calculate D2E/DX2 analytically ! ! D20 D(20,3,4,12) 1.0241 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.2233 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 178.7049 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 178.7321 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,8) -1.3397 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,13) -0.4689 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,19) -179.8948 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,13) 179.5762 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,19) 0.1503 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.9112 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) 179.8843 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,1) -179.0163 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,7) -0.0432 calculate D2E/DX2 analytically ! ! D33 D(4,5,8,9) 179.8692 calculate D2E/DX2 analytically ! ! D34 D(4,5,8,10) -60.8358 calculate D2E/DX2 analytically ! ! D35 D(4,5,8,11) 60.6415 calculate D2E/DX2 analytically ! ! D36 D(6,5,8,9) -0.2052 calculate D2E/DX2 analytically ! ! D37 D(6,5,8,10) 119.0898 calculate D2E/DX2 analytically ! ! D38 D(6,5,8,11) -119.4329 calculate D2E/DX2 analytically ! ! D39 D(4,12,13,14) 1.3999 calculate D2E/DX2 analytically ! ! D40 D(4,12,13,15) -178.6148 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,14) -179.1644 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,15) 0.8209 calculate D2E/DX2 analytically ! ! D43 D(12,13,15,16) -61.0975 calculate D2E/DX2 analytically ! ! D44 D(12,13,15,17) 57.7728 calculate D2E/DX2 analytically ! ! D45 D(12,13,15,18) 178.5211 calculate D2E/DX2 analytically ! ! D46 D(14,13,15,16) 118.8872 calculate D2E/DX2 analytically ! ! D47 D(14,13,15,17) -122.2425 calculate D2E/DX2 analytically ! ! D48 D(14,13,15,18) -1.4943 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 0.008644 0.004788 0.001503 2 6 0 -0.000608 -0.013365 1.471568 3 6 0 1.138851 -0.019021 2.186417 4 6 0 2.409521 -0.022335 1.514723 5 6 0 2.490030 0.004962 0.061929 6 6 0 1.334786 0.008029 -0.635195 7 1 0 1.357861 0.029945 -1.717222 8 6 0 3.824450 0.030491 -0.630739 9 1 0 3.682770 0.046476 -1.709218 10 1 0 4.401735 0.919079 -0.360489 11 1 0 4.421702 -0.853793 -0.391311 12 7 0 3.563957 -0.051286 2.186807 13 6 0 3.823550 -0.074450 3.604065 14 8 0 2.934933 -0.094530 4.412846 15 6 0 5.288648 -0.070643 3.919210 16 1 0 5.767111 -0.958559 3.498045 17 1 0 5.770354 0.806681 3.480591 18 1 0 5.418346 -0.062190 4.997453 19 1 0 4.403965 -0.049317 1.619991 20 1 0 1.120289 -0.023688 3.262587 21 1 0 -0.960896 -0.008009 1.970130 22 1 0 -0.622038 0.805337 -0.389799 23 35 0 -0.980490 -1.641074 -0.628962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470207 0.000000 3 C 2.460038 1.345142 0.000000 4 C 2.838095 2.410532 1.437284 0.000000 5 C 2.482122 2.861939 2.517878 1.455279 0.000000 6 C 1.471070 2.494431 2.828536 2.403773 1.349288 7 H 2.185185 3.466366 3.910084 3.399145 2.108983 8 C 3.867915 4.364938 3.892462 2.570568 1.503701 9 H 4.053086 4.867058 4.653148 3.466943 2.135724 10 H 4.501802 4.858653 4.244193 2.893372 2.160709 11 H 4.512932 4.871701 4.256600 2.893642 2.162001 12 N 4.173602 3.635812 2.425321 1.336135 2.381510 13 C 5.247690 4.378979 3.036513 2.523399 3.785671 14 O 5.294618 4.156333 2.861573 2.946249 4.374736 15 C 6.575148 5.828418 4.497338 3.751435 4.766193 16 H 6.805424 6.185999 4.901417 4.010423 4.845052 17 H 6.778229 6.165440 4.879292 3.980842 4.805260 18 H 7.364027 6.465239 5.120339 4.602611 5.739246 19 H 4.684152 4.407220 3.314020 1.997403 2.468532 20 H 3.445466 2.112881 1.076340 2.171900 3.481554 21 H 2.194462 1.082010 2.110886 3.401075 3.943385 22 H 1.091676 2.126296 3.227567 3.674588 3.244939 23 Br 2.021072 2.832284 3.879307 4.325261 3.902727 6 7 8 9 10 6 C 0.000000 7 H 1.082495 0.000000 8 C 2.489769 2.695275 0.000000 9 H 2.582253 2.324982 1.087863 0.000000 10 H 3.211176 3.449124 1.093564 1.759948 0.000000 11 H 3.214229 3.453427 1.093616 1.758802 1.773253 12 N 3.596723 4.484964 2.830744 3.899063 2.851701 13 C 4.916510 5.865715 4.236104 5.316523 4.127843 14 O 5.296575 6.330907 5.122950 6.169183 5.095453 15 C 6.031734 6.872450 4.780810 5.854209 4.481293 16 H 6.137057 6.900553 4.668941 5.698260 4.503117 17 H 6.103425 6.862264 4.614331 5.645356 4.079173 18 H 6.957522 7.847477 5.850269 6.928454 5.541113 19 H 3.809070 4.519073 2.325509 3.407775 2.204563 20 H 3.903808 4.985761 4.740612 5.593754 4.978291 21 H 3.472482 4.355988 5.446608 5.924880 5.920227 22 H 2.127224 2.506648 4.519922 4.565973 5.025147 23 Br 2.842549 3.073190 5.087394 5.075507 5.966139 11 12 13 14 15 11 H 0.000000 12 N 2.833097 0.000000 13 C 4.114389 1.441022 0.000000 14 O 5.085950 2.313610 1.201736 0.000000 15 C 4.466040 2.444617 1.498613 2.405041 0.000000 16 H 4.116818 2.719628 2.137830 3.099135 1.093024 17 H 4.423535 2.697808 2.140486 3.117834 1.092760 18 H 5.537032 3.367285 2.117795 2.551500 1.086048 19 H 2.166295 1.013360 2.067381 3.155969 2.463641 20 H 4.993934 2.670127 2.725216 2.149662 4.220020 21 H 5.938360 4.530245 5.056193 4.599113 6.546727 22 H 5.309617 4.989515 6.040549 6.043774 7.366893 23 Br 5.464428 5.577453 6.591785 6.568270 7.902798 16 17 18 19 20 16 H 0.000000 17 H 1.765328 0.000000 18 H 1.781387 1.783176 0.000000 19 H 2.492383 2.462028 3.526526 0.000000 20 H 4.745775 4.728651 4.635142 3.671690 0.000000 21 H 6.964492 6.946578 7.061329 5.376434 2.449903 22 H 7.684263 7.472791 8.140107 5.480000 4.130728 23 Br 7.939027 8.273683 8.665710 6.048458 4.708860 21 22 23 21 H 0.000000 22 H 2.519051 0.000000 23 Br 3.069620 2.484072 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 -1.616625 -0.021355 0.880193 2 6 0 -0.744103 -1.203890 0.837464 3 6 0 0.564085 -1.107723 0.539467 4 6 0 1.140841 0.173649 0.237434 5 6 0 0.335607 1.385380 0.271246 6 6 0 -0.974653 1.265450 0.570270 7 1 0 -1.602537 2.146517 0.606027 8 6 0 0.954942 2.724724 -0.018058 9 1 0 0.200757 3.505562 0.052252 10 1 0 1.746757 2.965324 0.696801 11 1 0 1.377164 2.766133 -1.026031 12 7 0 2.430079 0.309675 -0.086017 13 6 0 3.477406 -0.673687 -0.198492 14 8 0 3.273179 -1.843688 -0.015301 15 6 0 4.798780 -0.065925 -0.559654 16 1 0 4.731559 0.433212 -1.529729 17 1 0 5.088484 0.683575 0.180917 18 1 0 5.548625 -0.850353 -0.603336 19 1 0 2.738437 1.255419 -0.279363 20 1 0 1.195500 -1.979172 0.519432 21 1 0 -1.184832 -2.164647 1.068654 22 1 0 -2.173234 0.027870 1.818020 23 35 0 -3.099439 -0.316211 -0.461095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5119837 0.3034585 0.2678993 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 938.3759548644 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= 1.19D-06 NBF= 416 NBsUse= 415 1.00D-06 EigRej= 8.58D-07 NBFU= 415 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385009/Gau-130984.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= 11279163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1286. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1791 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1286. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1106 900. Error on total polarization charges = 0.01470 SCF Done: E(RB3LYP) = -3053.67017199 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.19440931D+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= 3.45D+02 1.34D+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= 5.99D+01 1.54D+00. 69 vectors produced by pass 2 Test12= 2.83D-14 1.39D-09 XBig12= 1.62D+00 1.54D-01. 69 vectors produced by pass 3 Test12= 2.83D-14 1.39D-09 XBig12= 1.42D-02 1.35D-02. 69 vectors produced by pass 4 Test12= 2.83D-14 1.39D-09 XBig12= 2.92D-05 4.68D-04. 66 vectors produced by pass 5 Test12= 2.83D-14 1.39D-09 XBig12= 5.13D-08 2.26D-05. 19 vectors produced by pass 6 Test12= 2.83D-14 1.39D-09 XBig12= 1.06D-10 9.65D-07. 3 vectors produced by pass 7 Test12= 2.83D-14 1.39D-09 XBig12= 1.57D-13 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.21D-15 Solved reduced A of dimension 433 with 72 vectors. Isotropic polarizability for W= 0.000000 200.78 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 -- -482.84223 -62.49629 -56.31658 -56.31201 -56.31194 Alpha occ. eigenvalues -- -19.15982 -14.42524 -10.33901 -10.31796 -10.27714 Alpha occ. eigenvalues -- -10.24697 -10.24255 -10.24115 -10.22600 -10.19900 Alpha occ. eigenvalues -- -10.19709 -8.71447 -6.54679 -6.53230 -6.53205 Alpha occ. eigenvalues -- -2.65668 -2.65272 -2.65251 -2.64101 -2.64101 Alpha occ. eigenvalues -- -1.11281 -1.02196 -0.91886 -0.84601 -0.83076 Alpha occ. eigenvalues -- -0.79451 -0.75415 -0.73607 -0.69319 -0.65672 Alpha occ. eigenvalues -- -0.62359 -0.59812 -0.54009 -0.53660 -0.50901 Alpha occ. eigenvalues -- -0.50623 -0.48323 -0.48074 -0.47054 -0.46777 Alpha occ. eigenvalues -- -0.45384 -0.43163 -0.43040 -0.42534 -0.40644 Alpha occ. eigenvalues -- -0.39685 -0.39532 -0.33347 -0.32340 -0.31790 Alpha occ. eigenvalues -- -0.31069 -0.29976 Alpha virt. eigenvalues -- -0.15914 -0.05706 -0.05266 -0.02609 -0.00797 Alpha virt. eigenvalues -- 0.00300 0.01445 0.02889 0.02968 0.03553 Alpha virt. eigenvalues -- 0.03911 0.04472 0.04893 0.05118 0.05519 Alpha virt. eigenvalues -- 0.06231 0.06470 0.06994 0.07488 0.07582 Alpha virt. eigenvalues -- 0.08097 0.08939 0.09066 0.09769 0.10419 Alpha virt. eigenvalues -- 0.10888 0.11832 0.12014 0.13282 0.13550 Alpha virt. eigenvalues -- 0.13857 0.14431 0.14579 0.15188 0.15865 Alpha virt. eigenvalues -- 0.15894 0.16647 0.17036 0.18140 0.18559 Alpha virt. eigenvalues -- 0.18684 0.18906 0.19332 0.19573 0.20059 Alpha virt. eigenvalues -- 0.20308 0.20746 0.21560 0.21842 0.22392 Alpha virt. eigenvalues -- 0.23037 0.23722 0.23958 0.24306 0.24872 Alpha virt. eigenvalues -- 0.25475 0.26433 0.26834 0.27607 0.27828 Alpha virt. eigenvalues -- 0.28197 0.28466 0.29537 0.31115 0.31622 Alpha virt. eigenvalues -- 0.32310 0.33114 0.33458 0.34149 0.35442 Alpha virt. eigenvalues -- 0.36133 0.36660 0.37125 0.37885 0.39111 Alpha virt. eigenvalues -- 0.40486 0.40784 0.41644 0.42648 0.43296 Alpha virt. eigenvalues -- 0.44627 0.45213 0.45896 0.46766 0.47812 Alpha virt. eigenvalues -- 0.48713 0.49338 0.50450 0.51173 0.51512 Alpha virt. eigenvalues -- 0.52085 0.53134 0.53505 0.55002 0.55474 Alpha virt. eigenvalues -- 0.56093 0.56844 0.58150 0.58837 0.59677 Alpha virt. eigenvalues -- 0.60922 0.61060 0.61736 0.62483 0.62600 Alpha virt. eigenvalues -- 0.63278 0.64381 0.64756 0.67017 0.67446 Alpha virt. eigenvalues -- 0.67627 0.68446 0.69177 0.69876 0.70354 Alpha virt. eigenvalues -- 0.71100 0.72132 0.74265 0.74433 0.75996 Alpha virt. eigenvalues -- 0.76179 0.76959 0.77933 0.78047 0.80459 Alpha virt. eigenvalues -- 0.81159 0.81984 0.82669 0.82968 0.84386 Alpha virt. eigenvalues -- 0.85183 0.86491 0.87416 0.90007 0.92754 Alpha virt. eigenvalues -- 0.93642 0.94310 0.97670 0.99303 1.00563 Alpha virt. eigenvalues -- 1.01735 1.03384 1.06090 1.06327 1.06825 Alpha virt. eigenvalues -- 1.08193 1.09767 1.10908 1.11310 1.13124 Alpha virt. eigenvalues -- 1.13572 1.14306 1.14835 1.16894 1.17866 Alpha virt. eigenvalues -- 1.18813 1.20734 1.23233 1.24621 1.25978 Alpha virt. eigenvalues -- 1.26690 1.26761 1.28832 1.30188 1.30997 Alpha virt. eigenvalues -- 1.32011 1.32296 1.33154 1.34307 1.37589 Alpha virt. eigenvalues -- 1.40297 1.42878 1.42938 1.44566 1.46792 Alpha virt. eigenvalues -- 1.49660 1.49893 1.53032 1.56207 1.57632 Alpha virt. eigenvalues -- 1.58496 1.59860 1.62269 1.62936 1.67842 Alpha virt. eigenvalues -- 1.69954 1.72246 1.73938 1.75603 1.77413 Alpha virt. eigenvalues -- 1.78685 1.79203 1.83352 1.84074 1.85495 Alpha virt. eigenvalues -- 1.86668 1.86918 1.88297 1.90226 1.91514 Alpha virt. eigenvalues -- 1.94886 1.95692 1.96735 1.99248 2.01282 Alpha virt. eigenvalues -- 2.03047 2.03457 2.07464 2.08373 2.11938 Alpha virt. eigenvalues -- 2.13637 2.17414 2.17887 2.18052 2.19877 Alpha virt. eigenvalues -- 2.20706 2.23830 2.27445 2.28678 2.30683 Alpha virt. eigenvalues -- 2.34141 2.34693 2.35731 2.37135 2.37306 Alpha virt. eigenvalues -- 2.39205 2.46748 2.48549 2.51987 2.55311 Alpha virt. eigenvalues -- 2.59798 2.61394 2.62561 2.62724 2.63367 Alpha virt. eigenvalues -- 2.69004 2.70644 2.73966 2.76088 2.77970 Alpha virt. eigenvalues -- 2.79120 2.80266 2.82041 2.83435 2.86604 Alpha virt. eigenvalues -- 2.88213 2.89193 2.90906 2.94334 2.95499 Alpha virt. eigenvalues -- 2.98322 3.03834 3.07268 3.08802 3.11094 Alpha virt. eigenvalues -- 3.12916 3.14481 3.16454 3.17963 3.19975 Alpha virt. eigenvalues -- 3.20734 3.22237 3.26822 3.27726 3.29101 Alpha virt. eigenvalues -- 3.29665 3.33773 3.34531 3.36870 3.38289 Alpha virt. eigenvalues -- 3.38873 3.39631 3.41970 3.44181 3.44458 Alpha virt. eigenvalues -- 3.44552 3.46043 3.46911 3.48892 3.49579 Alpha virt. eigenvalues -- 3.51649 3.52468 3.54586 3.55849 3.56382 Alpha virt. eigenvalues -- 3.60091 3.60752 3.62802 3.64861 3.67728 Alpha virt. eigenvalues -- 3.71095 3.71760 3.73369 3.74603 3.75850 Alpha virt. eigenvalues -- 3.79441 3.80555 3.83918 3.85574 3.87903 Alpha virt. eigenvalues -- 3.89288 3.91458 3.94090 3.99621 4.03508 Alpha virt. eigenvalues -- 4.11929 4.17002 4.17869 4.19543 4.27239 Alpha virt. eigenvalues -- 4.28401 4.34021 4.35502 4.48592 4.52130 Alpha virt. eigenvalues -- 4.68965 4.79399 4.91268 4.97459 5.00100 Alpha virt. eigenvalues -- 5.04315 5.07886 5.11983 5.32367 5.42596 Alpha virt. eigenvalues -- 5.55184 5.67498 6.07893 6.20758 6.21224 Alpha virt. eigenvalues -- 6.29752 6.30549 6.36759 6.77680 6.86203 Alpha virt. eigenvalues -- 6.87136 7.01931 7.19879 7.26838 7.56000 Alpha virt. eigenvalues -- 7.58177 7.72804 23.68989 23.87223 23.91434 Alpha virt. eigenvalues -- 23.93120 23.96321 24.02792 24.07421 24.15308 Alpha virt. eigenvalues -- 24.27611 35.66562 48.06801 49.99112 289.76562 Alpha virt. eigenvalues -- 289.78628 289.961521020.90079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.037558 0.175513 -0.433691 -0.177611 0.109735 0.337836 2 C 0.175513 8.385365 -0.369348 -1.069223 -1.261269 -0.524679 3 C -0.433691 -0.369348 7.313430 0.508898 -1.853669 0.261144 4 C -0.177611 -1.069223 0.508898 11.148671 -2.321684 -0.586776 5 C 0.109735 -1.261269 -1.853669 -2.321684 11.280615 0.238351 6 C 0.337836 -0.524679 0.261144 -0.586776 0.238351 5.954596 7 H -0.013010 0.004593 0.001720 0.015108 -0.047086 0.401119 8 C -0.347232 0.113220 -0.102327 -1.008606 0.131487 -0.051830 9 H 0.010176 -0.000735 0.000881 0.068464 -0.076487 -0.013766 10 H 0.001958 -0.002062 -0.004144 -0.080020 0.025446 0.018639 11 H -0.001586 0.002892 0.002858 -0.027247 -0.008604 -0.007914 12 N -0.026051 0.134501 0.121701 -0.133703 -0.249488 0.012853 13 C -0.012794 -0.007815 -0.049677 0.063978 -0.163866 0.013006 14 O 0.007831 0.106344 0.228146 -0.407223 -0.057680 0.003291 15 C 0.002801 -0.014473 -0.017017 -0.076273 0.053998 0.024318 16 H -0.000095 0.000348 0.007493 -0.002036 -0.009402 -0.000240 17 H -0.000122 0.000291 0.007752 0.000550 -0.010580 -0.000244 18 H 0.000008 0.001209 0.003689 -0.001386 -0.000838 -0.000320 19 H 0.003273 0.000491 0.009318 -0.068275 0.021985 0.002471 20 H 0.001436 0.003698 0.427403 -0.077415 0.003808 0.003184 21 H -0.028585 0.400085 -0.033894 0.019467 -0.005681 0.005625 22 H 0.437354 -0.026333 -0.009083 -0.006399 -0.016029 -0.030691 23 Br 0.115889 -0.036274 0.074168 -0.020530 0.093322 -0.072187 7 8 9 10 11 12 1 C -0.013010 -0.347232 0.010176 0.001958 -0.001586 -0.026051 2 C 0.004593 0.113220 -0.000735 -0.002062 0.002892 0.134501 3 C 0.001720 -0.102327 0.000881 -0.004144 0.002858 0.121701 4 C 0.015108 -1.008606 0.068464 -0.080020 -0.027247 -0.133703 5 C -0.047086 0.131487 -0.076487 0.025446 -0.008604 -0.249488 6 C 0.401119 -0.051830 -0.013766 0.018639 -0.007914 0.012853 7 H 0.496180 -0.013749 0.004708 0.000098 0.000239 -0.000377 8 C -0.013749 6.527481 0.377091 0.404022 0.399659 0.103528 9 H 0.004708 0.377091 0.501289 -0.014918 -0.015561 -0.000748 10 H 0.000098 0.404022 -0.014918 0.508142 -0.037743 0.002058 11 H 0.000239 0.399659 -0.015561 -0.037743 0.511180 0.002124 12 N -0.000377 0.103528 -0.000748 0.002058 0.002124 6.573181 13 C -0.000012 0.030487 -0.000241 -0.000422 0.003108 0.377128 14 O -0.000010 -0.004035 0.000012 -0.000063 -0.000052 0.017615 15 C 0.000023 -0.044225 0.000763 -0.000112 -0.001248 -0.069224 16 H -0.000000 -0.003170 -0.000003 0.000047 -0.000007 0.004010 17 H 0.000000 -0.002417 -0.000004 -0.000017 0.000049 0.002936 18 H 0.000000 0.000654 -0.000000 -0.000002 -0.000002 0.004287 19 H -0.000096 -0.012196 -0.000146 -0.000088 0.001054 0.378657 20 H 0.000052 0.000869 0.000013 -0.000001 0.000008 -0.000957 21 H -0.000178 -0.001467 -0.000001 -0.000001 -0.000002 -0.000345 22 H -0.004257 0.000721 -0.000038 0.000055 -0.000021 0.000612 23 Br -0.003095 0.009616 0.000180 -0.000220 0.000380 -0.000447 13 14 15 16 17 18 1 C -0.012794 0.007831 0.002801 -0.000095 -0.000122 0.000008 2 C -0.007815 0.106344 -0.014473 0.000348 0.000291 0.001209 3 C -0.049677 0.228146 -0.017017 0.007493 0.007752 0.003689 4 C 0.063978 -0.407223 -0.076273 -0.002036 0.000550 -0.001386 5 C -0.163866 -0.057680 0.053998 -0.009402 -0.010580 -0.000838 6 C 0.013006 0.003291 0.024318 -0.000240 -0.000244 -0.000320 7 H -0.000012 -0.000010 0.000023 -0.000000 0.000000 0.000000 8 C 0.030487 -0.004035 -0.044225 -0.003170 -0.002417 0.000654 9 H -0.000241 0.000012 0.000763 -0.000003 -0.000004 -0.000000 10 H -0.000422 -0.000063 -0.000112 0.000047 -0.000017 -0.000002 11 H 0.003108 -0.000052 -0.001248 -0.000007 0.000049 -0.000002 12 N 0.377128 0.017615 -0.069224 0.004010 0.002936 0.004287 13 C 4.901105 0.409901 -0.207307 -0.014283 -0.007922 -0.062758 14 O 0.409901 8.080247 0.038768 -0.000497 0.000019 0.005167 15 C -0.207307 0.038768 5.783760 0.387046 0.378734 0.432819 16 H -0.014283 -0.000497 0.387046 0.488442 -0.025420 -0.018760 17 H -0.007922 0.000019 0.378734 -0.025420 0.491612 -0.018939 18 H -0.062758 0.005167 0.432819 -0.018760 -0.018939 0.487138 19 H -0.040944 0.005801 0.030276 0.000758 0.000900 -0.000429 20 H -0.006973 -0.003605 -0.001097 -0.000006 -0.000009 0.000042 21 H 0.001113 0.000090 0.000140 -0.000000 -0.000000 -0.000000 22 H -0.000035 -0.000002 -0.000033 0.000000 -0.000000 0.000000 23 Br 0.000394 0.000044 0.000164 -0.000001 -0.000001 -0.000000 19 20 21 22 23 1 C 0.003273 0.001436 -0.028585 0.437354 0.115889 2 C 0.000491 0.003698 0.400085 -0.026333 -0.036274 3 C 0.009318 0.427403 -0.033894 -0.009083 0.074168 4 C -0.068275 -0.077415 0.019467 -0.006399 -0.020530 5 C 0.021985 0.003808 -0.005681 -0.016029 0.093322 6 C 0.002471 0.003184 0.005625 -0.030691 -0.072187 7 H -0.000096 0.000052 -0.000178 -0.004257 -0.003095 8 C -0.012196 0.000869 -0.001467 0.000721 0.009616 9 H -0.000146 0.000013 -0.000001 -0.000038 0.000180 10 H -0.000088 -0.000001 -0.000001 0.000055 -0.000220 11 H 0.001054 0.000008 -0.000002 -0.000021 0.000380 12 N 0.378657 -0.000957 -0.000345 0.000612 -0.000447 13 C -0.040944 -0.006973 0.001113 -0.000035 0.000394 14 O 0.005801 -0.003605 0.000090 -0.000002 0.000044 15 C 0.030276 -0.001097 0.000140 -0.000033 0.000164 16 H 0.000758 -0.000006 -0.000000 0.000000 -0.000001 17 H 0.000900 -0.000009 -0.000000 -0.000000 -0.000001 18 H -0.000429 0.000042 -0.000000 0.000000 -0.000000 19 H 0.365181 -0.000333 0.000020 0.000003 -0.000000 20 H -0.000333 0.477796 -0.005068 -0.000251 -0.000231 21 H 0.000020 -0.005068 0.490909 -0.003950 -0.004214 22 H 0.000003 -0.000251 -0.003950 0.481416 -0.039661 23 Br -0.000000 -0.000231 -0.004214 -0.039661 34.898239 Mulliken charges: 1 1 C -0.200591 2 C -0.016340 3 C -0.095749 4 C 0.239273 5 C 0.123615 6 C 0.012213 7 H 0.158032 8 C -0.507582 9 H 0.159070 10 H 0.179349 11 H 0.176434 12 N -0.253851 13 C 0.774831 14 O -0.430108 15 C -0.702602 16 H 0.185775 17 H 0.182831 18 H 0.168420 19 H 0.302317 20 H 0.177637 21 H 0.165940 22 H 0.216621 23 Br -0.015535 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016030 2 C 0.149599 3 C 0.081888 4 C 0.239273 5 C 0.123615 6 C 0.170245 8 C 0.007271 12 N 0.048467 13 C 0.774831 14 O -0.430108 15 C -0.165576 23 Br -0.015535 APT charges: 1 1 C 0.176567 2 C 0.340535 3 C -0.583838 4 C 1.526730 5 C -0.374091 6 C 0.203435 7 H 0.092037 8 C -0.001167 9 H 0.035709 10 H 0.018014 11 H 0.012071 12 N -1.603713 13 C 1.783856 14 O -0.936145 15 C -0.217526 16 H 0.056086 17 H 0.057879 18 H 0.038840 19 H 0.298831 20 H 0.174165 21 H 0.099835 22 H 0.107614 23 Br -0.305725 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.284181 2 C 0.440370 3 C -0.409672 4 C 1.526730 5 C -0.374091 6 C 0.295472 8 C 0.064627 12 N -1.304882 13 C 1.783856 14 O -0.936145 15 C -0.064720 23 Br -0.305725 Electronic spatial extent (au): = 3751.5342 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9127 Y= 5.2720 Z= 1.8796 Tot= 8.1417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1318 YY= -71.5069 ZZ= -77.2036 XY= 12.4163 XZ= -8.5073 YZ= -1.5148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4823 YY= -5.8928 ZZ= -11.5895 XY= 12.4163 XZ= -8.5073 YZ= -1.5148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.9829 YYY= 19.1381 ZZZ= -12.9353 XYY= -36.2690 XXY= 35.9552 XXZ= -19.3817 XZZ= -27.7835 YZZ= -4.2670 YYZ= 0.9496 XYZ= -1.4007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2665.8086 YYYY= -746.8443 ZZZZ= -213.6558 XXXY= 130.8892 XXXZ= -28.2251 YYYX= 72.5590 YYYZ= -4.0318 ZZZX= 19.0651 ZZZY= 0.5707 XXYY= -715.5630 XXZZ= -543.0942 YYZZ= -169.6584 XXYZ= 8.7911 YYXZ= 4.0323 ZZXY= 14.4263 N-N= 9.383759548644D+02 E-N=-9.127029864331D+03 KE= 3.048778047292D+03 Exact polarizability: 304.232 4.567 175.183 -9.303 -4.928 122.921 Approx polarizability: 337.587 6.848 200.746 -10.331 -5.404 150.287 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 --- -6.5467 0.0058 0.0064 0.0100 7.0509 19.4474 Low frequencies --- 31.3086 42.2580 92.0930 Diagonal vibrational polarizability: 147.8844875 29.7032959 200.5511137 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 -- 30.0901 41.8634 92.0808 Red. masses -- 4.3829 7.4997 5.0314 Frc consts -- 0.0023 0.0077 0.0251 IR Inten -- 3.5285 9.7285 5.9867 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.03 -0.09 -0.07 -0.01 -0.08 0.16 2 6 0.02 -0.02 -0.10 0.02 -0.10 -0.23 -0.02 -0.08 0.06 3 6 0.02 -0.02 -0.13 0.02 -0.07 -0.22 -0.05 -0.07 -0.07 4 6 0.03 -0.01 -0.09 0.03 -0.04 -0.08 -0.08 -0.06 -0.10 5 6 0.02 -0.01 -0.09 0.02 -0.05 -0.03 -0.08 -0.06 -0.02 6 6 0.02 -0.02 -0.08 0.03 -0.07 -0.01 -0.03 -0.06 0.19 7 1 0.02 -0.02 -0.07 0.03 -0.07 0.07 -0.02 -0.06 0.32 8 6 0.02 -0.01 -0.10 0.01 -0.03 0.03 -0.14 -0.07 -0.14 9 1 0.00 -0.02 -0.14 0.00 -0.04 0.08 -0.13 -0.07 -0.03 10 1 -0.01 0.01 -0.08 0.01 -0.06 0.04 -0.02 -0.04 -0.27 11 1 0.05 -0.03 -0.09 -0.00 0.02 0.03 -0.31 -0.08 -0.21 12 7 0.04 -0.00 -0.03 0.04 -0.01 -0.03 -0.11 -0.04 -0.20 13 6 0.06 0.01 0.04 0.10 0.03 0.10 -0.04 0.01 -0.01 14 8 0.02 -0.01 -0.14 0.20 0.06 0.42 0.01 0.02 0.07 15 6 0.12 0.05 0.34 0.02 0.04 -0.16 -0.03 0.07 0.11 16 1 0.31 0.11 0.36 -0.12 -0.14 -0.24 0.07 -0.06 0.04 17 1 -0.03 0.01 0.45 0.07 0.18 -0.33 -0.21 0.19 0.06 18 1 0.14 0.06 0.44 0.06 0.07 -0.11 0.04 0.13 0.33 19 1 0.05 0.01 0.04 0.01 -0.01 -0.06 -0.15 -0.04 -0.25 20 1 0.01 -0.02 -0.16 0.02 -0.07 -0.30 -0.05 -0.07 -0.15 21 1 0.02 -0.02 -0.11 0.02 -0.12 -0.35 -0.00 -0.08 0.06 22 1 0.10 -0.01 -0.01 0.12 -0.16 -0.02 -0.07 -0.14 0.12 23 35 -0.07 0.01 0.07 -0.09 0.05 0.04 0.10 0.07 -0.01 4 5 6 A A A Frequencies -- 123.8007 136.9016 157.0836 Red. masses -- 2.3568 1.3868 3.6036 Frc consts -- 0.0213 0.0153 0.0524 IR Inten -- 2.2332 0.3345 0.5356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.00 0.00 0.03 0.01 0.02 -0.04 0.03 2 6 -0.00 0.06 -0.03 -0.01 0.02 -0.02 0.03 -0.03 -0.13 3 6 -0.02 0.05 -0.10 -0.02 0.02 -0.08 0.01 0.03 -0.16 4 6 -0.01 0.04 -0.08 -0.01 0.02 -0.05 0.01 0.07 0.02 5 6 0.01 0.06 0.01 -0.00 0.03 -0.01 -0.04 0.04 -0.01 6 6 0.01 0.06 0.01 0.00 0.03 0.02 -0.02 -0.01 0.05 7 1 0.02 0.07 0.06 0.01 0.03 0.05 -0.05 -0.04 0.07 8 6 0.05 0.07 0.14 0.00 0.03 0.02 -0.13 0.06 -0.12 9 1 0.09 0.09 0.27 0.02 0.04 0.07 -0.23 -0.01 -0.35 10 1 0.09 -0.05 0.14 0.02 -0.01 0.01 -0.25 0.25 -0.06 11 1 0.01 0.18 0.13 -0.02 0.06 0.01 -0.01 -0.06 -0.07 12 7 -0.02 0.01 -0.13 -0.01 0.01 -0.05 0.06 0.08 0.21 13 6 -0.03 -0.02 -0.00 -0.02 -0.01 -0.00 -0.04 -0.00 0.06 14 8 -0.07 -0.00 0.05 -0.03 0.00 0.06 -0.14 -0.00 -0.02 15 6 0.01 -0.08 0.05 -0.00 -0.04 0.02 -0.01 -0.14 -0.03 16 1 0.16 -0.49 -0.17 -0.06 0.46 0.29 -0.01 -0.31 -0.12 17 1 -0.17 0.24 -0.21 0.22 -0.46 0.36 0.07 -0.03 -0.18 18 1 0.06 -0.06 0.50 -0.12 -0.13 -0.46 -0.06 -0.20 0.07 19 1 0.01 0.00 -0.14 0.00 0.00 -0.04 0.12 0.09 0.32 20 1 -0.04 0.04 -0.15 -0.03 0.01 -0.13 0.01 0.03 -0.27 21 1 -0.01 0.06 -0.02 -0.01 0.02 -0.03 0.04 -0.06 -0.23 22 1 0.01 0.06 -0.00 0.00 0.02 0.01 0.05 -0.12 0.05 23 35 0.01 -0.05 0.01 0.02 -0.02 0.01 0.05 -0.00 0.02 7 8 9 A A A Frequencies -- 191.8646 230.1500 275.9352 Red. masses -- 3.4068 1.2150 4.5057 Frc consts -- 0.0739 0.0379 0.2021 IR Inten -- 11.6102 0.3470 3.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.05 0.00 -0.02 -0.00 -0.05 0.08 0.14 2 6 0.12 -0.06 0.01 0.02 -0.01 0.04 -0.04 0.09 0.04 3 6 0.15 0.05 0.17 0.01 -0.00 0.02 -0.04 0.06 -0.03 4 6 0.07 0.06 0.02 -0.01 -0.01 -0.03 0.04 0.03 0.01 5 6 -0.01 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.06 0.13 6 6 -0.01 -0.08 0.02 -0.01 -0.03 -0.05 0.03 0.08 0.27 7 1 -0.06 -0.12 0.03 -0.03 -0.04 -0.07 0.10 0.12 0.39 8 6 -0.15 0.08 0.02 -0.03 0.01 0.06 -0.07 0.06 -0.07 9 1 -0.19 0.02 0.26 -0.16 -0.07 -0.45 -0.18 -0.01 -0.43 10 1 -0.01 0.06 -0.13 -0.42 0.19 0.44 -0.23 0.33 0.01 11 1 -0.37 0.19 -0.07 0.49 -0.05 0.27 0.11 -0.16 0.00 12 7 0.04 0.05 -0.13 -0.01 -0.00 -0.05 0.05 -0.05 -0.05 13 6 0.01 -0.00 -0.03 -0.01 -0.00 -0.01 0.12 -0.06 -0.03 14 8 -0.07 0.02 0.03 -0.00 0.00 0.02 0.18 -0.06 -0.02 15 6 0.09 -0.15 0.02 0.00 -0.01 0.00 0.13 -0.05 -0.02 16 1 0.20 -0.10 0.04 0.02 0.00 0.01 0.17 -0.06 -0.02 17 1 0.16 -0.23 0.07 -0.00 -0.02 0.02 0.13 -0.06 -0.01 18 1 -0.02 -0.26 0.02 -0.00 -0.01 0.01 0.12 -0.07 0.01 19 1 0.03 0.03 -0.25 -0.01 -0.00 -0.04 0.08 -0.05 -0.02 20 1 0.21 0.10 0.28 0.02 0.00 0.04 -0.09 0.02 -0.13 21 1 0.19 -0.09 0.00 0.03 -0.01 0.08 -0.04 0.08 -0.02 22 1 0.04 -0.16 -0.04 0.01 0.00 0.00 -0.17 -0.01 0.06 23 35 -0.04 0.03 -0.02 0.01 0.01 0.01 -0.07 -0.03 -0.05 10 11 12 A A A Frequencies -- 290.2937 320.3949 370.3512 Red. masses -- 3.5505 3.8326 3.9803 Frc consts -- 0.1763 0.2318 0.3217 IR Inten -- 1.1971 2.3902 24.1064 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.04 0.01 0.13 0.12 -0.06 0.10 2 6 0.03 -0.03 -0.08 -0.01 0.02 0.20 0.18 -0.03 0.17 3 6 0.06 -0.01 0.06 -0.05 -0.06 -0.09 0.10 0.03 -0.10 4 6 0.02 -0.00 0.06 0.00 -0.06 -0.10 0.01 0.05 -0.13 5 6 0.06 -0.01 0.11 -0.03 -0.10 -0.09 0.03 0.05 -0.12 6 6 0.06 0.02 0.15 -0.02 -0.04 -0.01 0.07 -0.03 0.08 7 1 0.07 0.02 0.21 0.03 -0.01 0.01 0.05 -0.05 0.24 8 6 0.21 -0.12 -0.09 0.04 -0.12 0.04 0.06 0.07 -0.01 9 1 0.28 -0.03 -0.46 0.11 -0.06 0.18 0.09 0.09 0.07 10 1 0.11 -0.01 -0.02 0.07 -0.27 0.06 0.06 -0.03 0.03 11 1 0.39 -0.43 -0.03 0.02 -0.01 0.04 0.08 0.15 0.01 12 7 -0.03 0.07 -0.08 0.05 0.10 0.07 0.04 -0.00 0.07 13 6 -0.08 0.09 -0.02 0.06 0.14 0.01 -0.05 -0.08 0.06 14 8 -0.17 0.11 0.04 -0.06 0.16 -0.02 -0.06 -0.09 0.01 15 6 -0.04 0.01 0.02 0.17 -0.09 -0.04 -0.17 0.08 0.02 16 1 0.03 0.02 0.02 0.26 -0.14 -0.07 -0.35 0.10 0.04 17 1 -0.03 -0.00 0.03 0.37 -0.12 -0.09 -0.27 0.12 0.02 18 1 -0.08 -0.03 0.05 -0.02 -0.28 -0.01 -0.00 0.25 -0.07 19 1 -0.07 0.08 -0.10 -0.01 0.14 0.16 0.13 -0.02 0.13 20 1 0.06 -0.01 0.05 -0.10 -0.09 -0.10 0.18 0.09 -0.07 21 1 0.00 -0.05 -0.22 0.04 0.05 0.44 0.30 -0.03 0.42 22 1 0.02 -0.13 -0.01 -0.13 0.09 0.06 0.01 -0.06 0.03 23 35 -0.03 -0.02 -0.02 -0.02 0.01 -0.02 -0.05 -0.00 -0.04 13 14 15 A A A Frequencies -- 423.4514 451.2272 508.5847 Red. masses -- 3.1714 3.1784 4.8931 Frc consts -- 0.3351 0.3813 0.7457 IR Inten -- 1.9192 2.2893 5.4876 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.01 0.03 0.10 -0.02 0.08 -0.10 -0.03 2 6 0.01 0.01 0.11 -0.07 0.04 -0.08 -0.12 -0.23 0.06 3 6 -0.03 -0.08 -0.13 -0.01 -0.08 0.11 -0.14 -0.11 0.04 4 6 0.08 -0.06 0.08 0.06 -0.12 -0.06 -0.13 -0.03 0.01 5 6 0.16 -0.03 0.23 0.10 -0.10 -0.16 0.11 0.15 -0.04 6 6 0.09 -0.04 -0.12 0.16 0.03 0.10 0.14 -0.04 0.01 7 1 0.06 -0.05 -0.47 0.32 0.13 0.38 0.03 -0.12 0.11 8 6 -0.09 0.04 -0.01 -0.11 0.04 0.02 0.12 0.29 -0.06 9 1 -0.27 -0.13 -0.07 -0.31 -0.17 0.14 0.05 0.22 -0.04 10 1 -0.05 0.37 -0.16 -0.19 0.11 0.09 0.11 0.34 -0.07 11 1 -0.23 -0.05 -0.07 -0.09 0.33 0.04 0.10 0.33 -0.07 12 7 0.02 -0.02 -0.06 0.06 -0.02 0.03 -0.12 -0.04 0.04 13 6 -0.02 0.00 -0.04 0.02 0.02 0.03 -0.04 0.09 0.01 14 8 -0.09 0.03 0.04 -0.12 0.04 0.01 0.07 0.07 -0.03 15 6 -0.03 0.05 0.01 -0.00 0.06 -0.01 0.03 -0.06 -0.00 16 1 -0.02 0.07 0.02 -0.10 0.07 -0.00 0.16 -0.11 -0.04 17 1 -0.12 0.05 0.04 -0.03 0.08 -0.02 0.22 -0.09 -0.04 18 1 0.04 0.11 0.03 0.06 0.13 -0.06 -0.16 -0.25 0.05 19 1 0.02 0.02 0.10 -0.04 -0.01 -0.07 -0.18 -0.02 0.05 20 1 -0.11 -0.14 -0.30 -0.09 -0.14 0.24 -0.01 -0.02 0.05 21 1 -0.00 0.04 0.23 -0.19 0.08 -0.18 -0.16 -0.21 0.12 22 1 0.01 0.19 -0.02 0.03 0.08 -0.03 0.05 0.03 -0.05 23 35 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 561.2103 579.1500 594.8163 Red. masses -- 4.0125 3.3476 2.5653 Frc consts -- 0.7446 0.6616 0.5348 IR Inten -- 11.8466 0.4504 1.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 0.20 0.15 0.08 0.23 0.04 0.02 0.12 2 6 -0.14 -0.07 -0.01 0.06 0.01 -0.04 0.01 -0.00 -0.02 3 6 -0.12 0.14 0.03 0.08 -0.07 0.02 0.02 -0.00 0.01 4 6 0.10 0.10 0.08 0.01 -0.02 0.17 0.01 0.01 0.07 5 6 0.03 0.02 -0.09 -0.03 -0.02 -0.12 0.00 -0.00 -0.01 6 6 0.01 -0.16 -0.05 -0.01 0.06 -0.06 -0.00 -0.00 -0.05 7 1 -0.03 -0.19 -0.18 -0.03 0.05 -0.18 -0.03 -0.01 -0.16 8 6 0.07 0.06 -0.02 -0.02 -0.00 0.01 -0.00 0.00 0.00 9 1 0.14 0.12 0.05 -0.03 -0.03 0.13 -0.00 -0.01 0.02 10 1 0.06 -0.10 0.05 -0.07 -0.12 0.10 -0.01 -0.03 0.03 11 1 0.14 0.14 0.01 0.04 0.20 0.04 0.02 0.04 0.01 12 7 0.12 -0.00 -0.02 -0.05 0.01 0.05 -0.03 -0.01 -0.12 13 6 0.08 -0.08 -0.08 -0.09 0.03 -0.15 0.05 0.04 0.28 14 8 -0.12 -0.02 0.05 0.08 0.02 0.03 -0.01 -0.01 -0.10 15 6 0.08 0.09 -0.03 -0.06 -0.05 0.01 -0.01 -0.00 0.02 16 1 0.06 0.17 0.01 0.30 0.02 0.03 -0.49 -0.18 -0.04 17 1 -0.17 0.10 0.07 -0.19 -0.14 0.16 0.41 0.11 -0.27 18 1 0.29 0.28 -0.02 -0.14 -0.14 0.23 -0.09 -0.06 -0.30 19 1 0.11 -0.04 -0.20 -0.13 -0.02 -0.20 -0.07 -0.03 -0.25 20 1 -0.19 0.10 -0.18 0.02 -0.11 -0.32 -0.03 -0.04 -0.23 21 1 -0.04 -0.19 -0.35 -0.09 -0.01 -0.41 -0.05 -0.03 -0.26 22 1 -0.13 0.00 0.18 0.10 0.06 0.20 0.03 0.04 0.11 23 35 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 19 20 21 A A A Frequencies -- 646.9106 732.4402 769.7052 Red. masses -- 5.1129 1.3991 3.4217 Frc consts -- 1.2607 0.4422 1.1944 IR Inten -- 125.2772 104.3440 4.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 0.04 0.02 0.11 0.21 0.03 0.07 2 6 0.08 -0.06 -0.00 -0.03 -0.01 -0.08 -0.03 -0.03 -0.06 3 6 0.08 -0.20 0.00 0.00 0.01 0.05 -0.07 0.17 0.02 4 6 -0.07 -0.08 0.04 -0.02 -0.01 -0.07 -0.13 0.07 -0.14 5 6 -0.15 0.11 0.02 0.01 0.00 0.02 0.05 0.01 0.09 6 6 -0.17 0.18 -0.00 -0.00 -0.00 -0.02 0.08 -0.03 -0.07 7 1 -0.30 0.10 -0.01 -0.04 -0.02 -0.17 0.04 -0.06 -0.01 8 6 0.01 0.10 -0.01 -0.00 -0.00 0.00 -0.06 -0.14 0.05 9 1 0.13 0.21 -0.05 0.01 0.00 0.05 -0.10 -0.17 -0.06 10 1 0.04 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.04 11 1 0.04 0.00 -0.01 -0.02 -0.02 -0.00 -0.13 -0.27 0.01 12 7 -0.04 -0.11 0.02 -0.01 -0.01 -0.07 -0.07 -0.06 0.11 13 6 0.15 -0.10 -0.02 0.00 -0.00 -0.01 -0.01 -0.01 0.00 14 8 -0.20 -0.02 0.04 0.00 0.00 0.01 -0.03 -0.01 0.00 15 6 0.25 0.12 -0.07 0.00 -0.00 -0.00 0.09 0.05 -0.03 16 1 0.10 0.15 -0.04 -0.02 -0.01 0.00 0.15 0.04 -0.04 17 1 0.10 0.16 -0.05 0.01 0.01 -0.01 0.11 0.02 -0.01 18 1 0.45 0.31 -0.13 0.01 0.00 0.01 0.06 0.01 -0.01 19 1 -0.10 -0.09 -0.01 0.20 0.12 0.87 -0.18 -0.16 -0.53 20 1 0.09 -0.18 -0.01 0.05 0.04 0.28 0.11 0.30 0.21 21 1 -0.07 0.02 0.05 -0.02 0.01 0.02 0.01 -0.02 0.08 22 1 0.10 -0.11 0.00 0.10 -0.03 0.14 0.28 0.12 0.11 23 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 22 23 24 A A A Frequencies -- 781.8202 824.2931 839.4375 Red. masses -- 2.9931 4.0334 1.6511 Frc consts -- 1.0779 1.6147 0.6855 IR Inten -- 11.2894 57.4212 34.4042 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 -0.15 0.16 0.04 -0.05 0.05 -0.00 0.01 2 6 0.02 -0.02 0.10 -0.12 -0.19 0.09 -0.05 -0.01 -0.08 3 6 -0.05 0.11 -0.04 -0.09 -0.09 0.06 -0.06 -0.02 -0.10 4 6 -0.04 0.09 0.21 0.03 0.08 -0.04 0.04 0.02 0.14 5 6 0.00 -0.01 -0.12 -0.04 0.04 0.01 -0.01 -0.00 -0.04 6 6 0.09 -0.00 0.05 -0.02 0.09 -0.03 0.01 0.02 0.06 7 1 0.10 -0.00 0.22 -0.04 0.06 0.26 -0.06 -0.02 -0.23 8 6 -0.06 -0.10 -0.00 -0.05 -0.08 0.03 -0.01 -0.02 -0.02 9 1 -0.05 -0.11 0.12 0.03 -0.00 -0.05 0.01 0.00 0.06 10 1 -0.10 -0.23 0.09 -0.01 -0.11 -0.01 -0.05 -0.13 0.07 11 1 0.02 0.03 0.04 -0.06 -0.21 0.02 0.06 0.10 0.02 12 7 -0.10 -0.07 -0.07 0.08 0.29 -0.05 0.01 0.04 -0.03 13 6 -0.01 -0.01 -0.00 0.07 -0.08 -0.01 0.01 -0.01 0.01 14 8 -0.03 -0.01 0.01 0.04 -0.07 -0.00 0.01 -0.01 -0.01 15 6 0.08 0.04 -0.02 -0.04 -0.07 0.02 -0.01 -0.01 0.01 16 1 0.09 0.01 -0.03 -0.24 0.02 0.07 -0.06 -0.01 0.01 17 1 0.13 0.03 -0.04 -0.27 0.00 0.04 -0.02 0.01 -0.01 18 1 0.05 0.01 -0.01 0.19 0.17 -0.06 0.02 0.02 -0.02 19 1 0.08 0.01 0.61 0.12 0.28 -0.03 -0.03 0.02 -0.19 20 1 -0.00 0.16 -0.40 -0.10 -0.11 -0.17 0.06 0.05 0.56 21 1 0.01 -0.05 -0.09 -0.36 -0.14 -0.14 0.06 0.11 0.65 22 1 -0.02 0.11 -0.22 0.08 0.26 -0.11 0.09 -0.17 0.04 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 -- 916.0710 922.9040 945.5811 Red. masses -- 2.9849 1.8736 2.3665 Frc consts -- 1.4759 0.9402 1.2467 IR Inten -- 67.3625 43.6348 16.9150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.01 0.00 0.00 0.03 0.17 -0.02 -0.06 2 6 0.05 0.02 -0.02 0.02 0.11 -0.03 -0.02 0.19 0.01 3 6 0.05 -0.03 0.02 0.01 -0.04 -0.04 -0.04 -0.01 0.05 4 6 -0.10 0.01 -0.03 -0.01 -0.00 0.07 -0.00 -0.03 -0.04 5 6 0.06 -0.05 -0.00 -0.01 -0.02 0.00 -0.05 0.01 0.01 6 6 0.10 -0.01 0.07 -0.01 -0.14 -0.12 0.01 -0.16 0.10 7 1 0.11 0.02 -0.62 0.15 -0.06 0.80 -0.29 -0.37 -0.36 8 6 0.05 -0.02 -0.03 0.03 0.04 0.02 -0.02 0.05 -0.02 9 1 -0.14 -0.21 0.13 0.02 0.04 -0.11 0.18 0.24 -0.01 10 1 -0.07 0.09 0.06 0.09 0.17 -0.09 0.01 -0.19 0.04 11 1 0.03 0.28 -0.02 -0.06 -0.11 -0.03 0.11 -0.03 0.03 12 7 -0.18 0.20 0.03 -0.08 0.08 -0.01 -0.00 0.02 0.01 13 6 -0.01 -0.08 0.01 -0.00 -0.03 0.01 0.02 -0.01 -0.01 14 8 0.01 -0.10 0.01 0.01 -0.04 0.00 0.01 0.01 -0.00 15 6 0.11 0.00 -0.02 0.04 -0.00 -0.01 -0.01 -0.02 0.00 16 1 0.00 0.05 0.01 -0.00 0.02 0.01 -0.06 -0.00 0.02 17 1 -0.00 0.05 -0.02 -0.02 0.02 -0.00 -0.06 -0.00 0.00 18 1 0.26 0.14 -0.07 0.10 0.06 -0.03 0.04 0.03 -0.01 19 1 -0.24 0.22 -0.01 -0.11 0.10 0.05 -0.04 0.03 -0.00 20 1 0.07 -0.02 -0.07 -0.04 -0.08 0.21 -0.32 -0.21 -0.20 21 1 0.09 -0.01 -0.08 0.01 0.15 0.08 -0.24 0.29 -0.06 22 1 -0.17 -0.07 -0.02 0.17 0.14 0.12 0.03 -0.17 -0.14 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 -- 998.3112 1023.3824 1034.3239 Red. masses -- 2.1727 1.3549 1.5375 Frc consts -- 1.2758 0.8360 0.9691 IR Inten -- 191.5893 54.7214 46.9990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.03 0.04 0.01 -0.08 0.05 0.00 2 6 -0.03 -0.01 0.00 0.03 -0.00 0.06 -0.01 -0.04 -0.08 3 6 0.01 -0.07 0.00 0.02 -0.05 -0.09 0.05 -0.04 0.07 4 6 0.04 0.03 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 5 6 -0.00 0.01 0.00 -0.00 0.04 0.00 0.00 0.05 -0.01 6 6 -0.00 -0.02 0.01 0.06 -0.04 0.01 0.08 -0.03 0.00 7 1 -0.01 -0.03 -0.03 0.08 -0.03 -0.13 0.20 0.05 -0.03 8 6 -0.02 0.01 0.00 -0.07 0.01 0.01 -0.10 0.02 0.02 9 1 0.08 0.11 -0.02 0.19 0.26 -0.06 0.25 0.35 -0.09 10 1 0.01 -0.10 0.00 0.02 -0.25 0.00 0.03 -0.33 -0.01 11 1 0.03 -0.08 0.02 0.05 -0.21 0.05 0.06 -0.30 0.07 12 7 0.06 0.05 -0.02 -0.02 -0.02 0.00 -0.02 -0.01 0.01 13 6 -0.17 -0.01 0.04 0.02 0.00 -0.00 0.01 0.00 -0.01 14 8 -0.00 -0.12 0.02 -0.00 0.02 -0.00 -0.00 0.02 -0.00 15 6 0.04 0.18 -0.03 -0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 0.47 -0.03 -0.16 -0.04 0.00 0.02 -0.05 -0.00 0.01 17 1 0.53 0.00 -0.05 -0.05 -0.00 0.01 -0.04 0.01 -0.00 18 1 -0.38 -0.25 0.11 0.03 0.02 -0.01 0.04 0.02 -0.02 19 1 0.26 -0.02 -0.06 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 20 1 -0.01 -0.09 0.05 0.21 0.07 0.55 0.03 -0.05 -0.44 21 1 -0.13 0.04 0.01 -0.09 -0.08 -0.48 0.12 0.03 0.47 22 1 -0.02 0.07 -0.02 -0.21 0.24 -0.11 0.14 0.18 0.13 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 -- 1060.7507 1075.0944 1085.5954 Red. masses -- 1.7808 1.3816 1.2559 Frc consts -- 1.1806 0.9408 0.8720 IR Inten -- 12.5494 3.0072 4.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.03 0.01 0.02 0.06 3 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 4 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 5 6 0.00 0.00 -0.00 0.02 0.01 0.11 -0.01 -0.00 -0.07 6 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 0.02 0.05 7 1 -0.00 -0.00 -0.03 0.03 0.02 0.17 -0.02 0.01 -0.22 8 6 0.00 0.00 0.01 -0.03 -0.01 -0.13 0.01 0.01 0.06 9 1 -0.00 0.00 -0.02 0.06 0.03 0.28 -0.02 0.00 -0.14 10 1 0.01 0.02 -0.01 -0.23 -0.39 0.25 0.11 0.17 -0.12 11 1 -0.02 -0.03 -0.00 0.30 0.44 0.04 -0.14 -0.22 -0.01 12 7 -0.01 -0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.00 13 6 0.04 0.02 0.19 0.00 0.00 0.01 -0.00 -0.00 -0.00 14 8 -0.01 -0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 -0.03 -0.02 -0.16 -0.00 -0.00 -0.01 0.00 0.00 0.00 16 1 0.53 0.33 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 17 1 -0.45 -0.29 0.30 -0.02 -0.01 0.01 0.01 0.00 -0.00 18 1 0.07 0.05 0.39 0.00 0.00 0.02 -0.00 -0.00 -0.00 19 1 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 20 1 -0.00 -0.01 -0.02 -0.01 -0.00 0.05 -0.05 -0.02 0.06 21 1 0.00 0.01 0.03 -0.01 -0.02 -0.10 -0.03 -0.03 -0.19 22 1 -0.01 -0.01 -0.01 0.46 0.08 0.28 0.73 -0.01 0.45 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 -- 1122.5144 1158.8395 1166.5803 Red. masses -- 1.6099 2.9139 2.1862 Frc consts -- 1.1952 2.3056 1.7530 IR Inten -- 94.3278 11.7635 843.1594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.02 -0.07 -0.08 0.03 -0.01 0.00 0.00 2 6 -0.02 -0.04 -0.03 -0.01 0.08 0.01 0.03 -0.00 -0.02 3 6 0.06 -0.04 -0.00 0.03 -0.16 0.01 -0.01 -0.00 0.01 4 6 -0.03 0.05 0.00 -0.04 0.15 -0.01 0.02 0.00 -0.01 5 6 -0.05 0.00 -0.00 0.06 0.25 -0.04 -0.02 0.06 -0.00 6 6 -0.04 -0.11 0.08 0.06 -0.01 -0.05 0.02 -0.01 0.01 7 1 -0.28 -0.27 -0.05 -0.00 -0.06 0.09 -0.11 -0.10 0.00 8 6 0.07 -0.02 -0.01 -0.00 -0.14 0.02 0.01 -0.04 0.00 9 1 -0.16 -0.24 0.06 -0.24 -0.38 0.10 -0.06 -0.11 0.03 10 1 -0.02 0.19 0.02 -0.09 -0.01 0.06 -0.03 0.04 0.02 11 1 -0.05 0.18 -0.05 -0.11 -0.02 -0.02 -0.03 0.04 -0.01 12 7 0.04 -0.03 -0.00 0.02 -0.05 0.00 -0.06 0.03 0.01 13 6 -0.01 0.02 0.00 0.01 0.01 -0.01 0.25 -0.09 -0.04 14 8 -0.00 0.02 -0.00 -0.00 0.03 -0.00 -0.04 0.00 0.01 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.11 0.09 0.01 16 1 -0.04 0.01 0.02 -0.03 -0.01 0.01 0.14 -0.17 -0.13 17 1 -0.04 0.01 -0.00 -0.03 -0.00 0.00 0.19 -0.13 0.10 18 1 0.06 0.04 -0.02 0.02 0.01 -0.01 -0.56 -0.35 0.16 19 1 0.11 -0.06 -0.02 0.24 -0.13 -0.03 -0.21 0.09 0.04 20 1 0.29 0.12 -0.07 0.03 -0.18 0.01 -0.21 -0.14 0.06 21 1 -0.16 0.06 0.11 -0.42 0.27 0.01 0.26 -0.10 -0.00 22 1 0.10 0.67 0.03 -0.05 -0.46 0.07 -0.01 0.26 -0.01 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 -- 1198.8676 1302.3938 1367.0116 Red. masses -- 1.3192 1.6025 1.6917 Frc consts -- 1.1171 1.6015 1.8626 IR Inten -- 17.4711 14.5787 54.0807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 0.04 0.01 -0.01 0.00 0.17 -0.02 2 6 0.03 0.01 -0.03 0.05 -0.02 -0.01 -0.01 0.01 0.02 3 6 -0.03 -0.01 0.01 -0.02 -0.04 0.01 -0.06 -0.06 0.02 4 6 0.03 -0.02 -0.01 -0.05 0.16 -0.01 -0.12 0.00 0.03 5 6 0.01 0.09 -0.01 -0.07 -0.08 0.02 0.01 -0.02 0.00 6 6 0.01 0.03 0.01 -0.03 -0.05 0.02 0.01 -0.06 -0.01 7 1 -0.24 -0.15 0.04 0.59 0.39 -0.18 -0.12 -0.16 0.07 8 6 -0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 0.03 -0.00 9 1 -0.05 -0.08 0.02 -0.01 -0.02 0.01 -0.07 -0.06 0.02 10 1 -0.03 -0.02 0.02 -0.00 0.08 0.01 0.01 -0.07 0.02 11 1 -0.03 -0.02 -0.00 -0.00 0.08 -0.02 0.00 -0.08 -0.01 12 7 -0.00 -0.01 0.00 -0.00 -0.03 0.00 0.06 0.02 -0.02 13 6 -0.09 0.02 0.02 0.01 -0.01 -0.00 0.02 0.00 -0.01 14 8 0.02 0.00 -0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 15 6 0.04 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 16 1 -0.02 0.06 0.04 -0.02 -0.02 -0.00 -0.01 -0.05 -0.02 17 1 -0.04 0.05 -0.04 -0.01 -0.01 0.01 0.00 -0.04 0.04 18 1 0.17 0.10 -0.05 0.01 0.01 -0.00 -0.01 0.01 0.00 19 1 0.03 -0.02 -0.01 0.29 -0.14 -0.05 0.26 -0.05 -0.06 20 1 -0.46 -0.32 0.15 -0.40 -0.32 0.13 0.16 0.10 -0.06 21 1 0.55 -0.23 -0.04 0.07 -0.03 -0.00 0.59 -0.29 -0.12 22 1 -0.05 0.35 -0.04 0.01 0.08 -0.04 0.05 -0.54 0.04 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 -- 1382.3387 1397.8216 1402.6135 Red. masses -- 2.9439 1.3422 1.8785 Frc consts -- 3.3143 1.5452 2.1774 IR Inten -- 217.2643 23.9752 93.6989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.23 -0.03 0.01 -0.03 0.00 0.03 -0.04 -0.00 2 6 0.02 -0.14 0.04 -0.01 0.03 -0.00 -0.04 0.04 0.00 3 6 0.04 0.08 -0.02 -0.01 -0.00 0.00 -0.02 0.00 0.00 4 6 0.20 -0.02 -0.05 -0.03 -0.05 0.01 -0.02 -0.13 0.02 5 6 -0.09 0.11 0.01 -0.04 0.04 0.00 -0.12 0.14 0.01 6 6 -0.01 -0.12 -0.00 0.01 -0.01 0.00 0.02 -0.06 0.01 7 1 0.14 -0.02 -0.00 0.19 0.12 -0.06 0.51 0.29 -0.15 8 6 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.04 -0.03 -0.01 9 1 0.03 -0.03 0.00 -0.01 -0.03 0.00 -0.00 -0.06 0.01 10 1 -0.09 0.13 0.07 -0.05 0.02 0.06 -0.15 0.07 0.17 11 1 -0.11 0.12 -0.06 -0.07 0.01 -0.03 -0.21 0.04 -0.10 12 7 -0.08 -0.03 0.02 0.03 0.01 -0.01 0.08 0.01 -0.02 13 6 -0.04 -0.01 0.01 0.03 0.00 -0.01 -0.03 0.03 0.00 14 8 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 15 6 0.01 -0.02 -0.00 -0.12 -0.06 0.03 0.06 0.03 -0.02 16 1 0.09 0.12 0.06 0.52 0.29 0.16 -0.28 -0.12 -0.07 17 1 0.05 0.09 -0.12 0.39 0.20 -0.42 -0.22 -0.08 0.20 18 1 0.05 0.02 -0.01 0.21 0.26 -0.09 -0.14 -0.17 0.06 19 1 -0.39 0.08 0.08 -0.04 0.04 0.00 -0.17 0.11 0.02 20 1 -0.29 -0.16 0.07 0.12 0.09 -0.04 0.23 0.18 -0.07 21 1 -0.20 -0.06 0.02 0.09 -0.02 -0.01 0.19 -0.07 -0.03 22 1 0.07 -0.59 0.06 -0.00 0.08 -0.02 0.00 0.11 -0.03 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 -- 1424.5051 1459.0787 1467.4869 Red. masses -- 1.2316 1.0874 1.0411 Frc consts -- 1.4724 1.3639 1.3210 IR Inten -- 10.9591 57.7764 15.5427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.01 0.02 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 4 6 -0.01 0.01 0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 5 6 0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 7 1 0.02 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 8 6 -0.06 -0.12 0.03 -0.00 0.01 -0.00 0.00 0.00 0.00 9 1 0.35 0.30 -0.10 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 10 1 0.14 0.47 -0.37 0.00 -0.02 0.00 0.01 -0.01 -0.00 11 1 0.25 0.52 0.17 0.00 -0.02 -0.00 -0.01 0.01 -0.00 12 7 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.03 14 8 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.05 -0.03 -0.01 -0.01 -0.01 -0.05 16 1 -0.00 0.01 0.00 -0.12 0.51 0.27 -0.44 0.22 0.11 17 1 -0.00 0.01 -0.00 -0.25 0.42 -0.33 0.46 -0.20 -0.02 18 1 -0.00 -0.00 0.00 -0.34 -0.39 0.12 0.14 0.10 0.68 19 1 -0.00 0.00 0.00 -0.06 0.02 0.01 -0.00 -0.00 -0.02 20 1 0.08 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 21 1 0.11 -0.04 -0.02 0.04 -0.01 -0.01 0.00 -0.00 -0.00 22 1 0.01 -0.03 -0.00 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 46 47 48 A A A Frequencies -- 1488.9845 1491.3231 1499.3744 Red. masses -- 1.0438 2.2957 1.2642 Frc consts -- 1.3635 3.0082 1.6745 IR Inten -- 27.9063 595.9825 392.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.03 -0.03 -0.00 0.02 -0.01 -0.01 2 6 -0.01 0.01 0.00 -0.08 0.07 0.01 -0.04 0.02 0.01 3 6 -0.00 -0.01 0.00 -0.07 -0.12 0.03 -0.02 -0.03 0.01 4 6 0.02 0.01 -0.00 0.19 0.12 -0.06 0.10 -0.00 -0.02 5 6 -0.00 -0.00 -0.02 0.01 -0.06 0.01 -0.02 0.04 0.00 6 6 -0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 -0.02 0.01 7 1 0.00 0.00 -0.00 -0.05 0.01 0.00 0.15 0.12 -0.05 8 6 -0.01 -0.00 -0.05 0.04 -0.01 -0.00 -0.02 0.04 0.00 9 1 0.14 0.07 0.67 0.18 0.16 -0.15 -0.37 -0.33 0.09 10 1 -0.22 0.46 0.05 -0.26 0.00 0.31 0.39 -0.19 -0.36 11 1 0.22 -0.46 0.05 -0.42 0.07 -0.19 0.49 -0.09 0.20 12 7 -0.01 -0.00 0.00 -0.11 -0.03 0.03 -0.05 0.00 0.01 13 6 -0.00 -0.00 0.00 -0.02 -0.03 0.01 -0.01 -0.01 0.00 14 8 0.00 0.00 -0.00 0.01 0.03 -0.00 0.00 0.01 -0.00 15 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 16 1 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.00 0.00 -0.00 17 1 0.01 -0.01 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 18 1 0.01 0.00 0.02 0.05 0.04 -0.03 0.01 -0.00 -0.01 19 1 -0.01 -0.01 -0.03 -0.04 -0.05 0.02 0.02 -0.03 0.00 20 1 0.03 0.02 -0.01 0.44 0.23 -0.13 0.18 0.12 -0.06 21 1 0.03 -0.01 -0.00 0.35 -0.14 -0.06 0.13 -0.06 -0.02 22 1 0.00 0.00 -0.00 0.03 0.02 -0.01 0.02 0.03 -0.01 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 -- 1561.8095 1613.5960 1676.9132 Red. masses -- 1.7201 4.2891 5.9030 Frc consts -- 2.4720 6.5798 9.7802 IR Inten -- 607.0806 218.4535 182.5343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 -0.02 0.04 0.00 0.07 0.01 -0.03 2 6 -0.06 -0.00 0.02 0.31 -0.04 -0.07 -0.26 0.02 0.06 3 6 0.06 0.05 -0.02 -0.28 -0.00 0.06 0.26 0.06 -0.07 4 6 0.03 -0.11 0.01 0.05 -0.13 0.00 -0.06 -0.06 0.02 5 6 -0.10 0.01 0.02 0.17 0.09 -0.05 0.35 0.09 -0.09 6 6 0.09 0.02 -0.02 -0.18 -0.07 0.05 -0.34 -0.10 0.09 7 1 -0.04 -0.08 0.02 0.11 0.17 -0.05 0.26 0.37 -0.10 8 6 0.01 -0.01 -0.00 -0.01 -0.03 0.01 -0.03 -0.03 0.01 9 1 0.03 0.03 -0.01 0.08 0.07 -0.03 0.13 0.13 -0.04 10 1 -0.04 0.08 0.02 -0.10 -0.01 0.10 -0.12 -0.05 0.12 11 1 -0.05 0.08 -0.02 -0.13 -0.03 -0.04 -0.16 -0.07 -0.05 12 7 -0.10 0.05 0.02 -0.06 0.06 0.01 -0.07 0.03 0.01 13 6 0.02 -0.06 0.00 -0.00 -0.04 0.01 0.05 0.01 -0.01 14 8 0.00 0.05 -0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 15 6 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 16 1 -0.03 0.09 0.05 -0.01 0.04 0.02 -0.01 0.01 0.01 17 1 -0.05 0.08 -0.06 -0.02 0.03 -0.02 -0.01 0.01 -0.01 18 1 -0.07 -0.08 0.02 -0.03 -0.04 0.01 -0.02 -0.01 0.00 19 1 0.87 -0.31 -0.16 0.54 -0.16 -0.11 0.23 -0.09 -0.04 20 1 0.00 0.01 -0.00 0.11 0.32 -0.06 -0.12 -0.24 0.05 21 1 -0.03 -0.03 0.01 -0.24 0.27 0.02 0.20 -0.24 -0.01 22 1 0.00 -0.03 0.00 -0.03 0.14 -0.01 0.09 0.04 -0.00 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 -- 1809.5393 3029.1687 3042.3073 Red. masses -- 8.0288 1.0403 1.0385 Frc consts -- 15.4895 5.6239 5.6634 IR Inten -- 320.3703 8.2070 6.2433 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 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.09 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.04 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.02 -0.03 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.04 0.03 -0.01 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.23 -0.22 -0.02 0.00 -0.00 -0.00 10 1 -0.00 0.02 -0.00 -0.48 -0.14 -0.45 -0.00 -0.00 -0.00 11 1 -0.00 0.02 0.00 -0.25 -0.02 0.61 -0.00 -0.00 0.00 12 7 -0.14 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.20 0.58 -0.11 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 -0.08 -0.38 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.03 -0.04 0.01 -0.00 -0.00 0.00 0.03 0.04 -0.01 16 1 -0.10 -0.11 -0.03 -0.00 0.00 -0.00 0.04 -0.29 0.58 17 1 -0.07 -0.09 0.10 0.00 0.00 0.00 -0.18 -0.45 -0.46 18 1 0.12 0.13 -0.04 0.00 -0.00 -0.00 -0.24 0.26 0.01 19 1 0.52 -0.25 -0.09 -0.01 -0.01 0.00 0.00 -0.00 -0.00 20 1 -0.04 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.01 -0.00 0.00 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 -- 3079.9158 3081.3493 3099.0109 Red. masses -- 1.1015 1.0827 1.0998 Frc consts -- 6.1561 6.0570 6.2233 IR Inten -- 6.3584 38.9605 0.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.04 -0.00 -0.07 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 -0.00 -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 0.02 -0.02 0.00 0.00 -0.00 -0.00 8 6 -0.02 -0.01 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.51 0.15 0.45 -0.02 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.28 -0.02 0.65 0.01 0.00 -0.02 -0.00 -0.00 0.00 12 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 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 -0.02 -0.01 -0.09 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.34 0.63 17 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.18 0.49 0.46 18 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 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 0.01 0.02 -0.00 0.00 -0.00 0.00 22 1 -0.02 0.00 0.03 -0.53 0.04 0.84 -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 58 59 60 A A A Frequencies -- 3132.3592 3164.3132 3197.7389 Red. masses -- 1.0977 1.1015 1.0921 Frc consts -- 6.3458 6.4981 6.5799 IR Inten -- 5.9898 5.6342 0.4425 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 -0.00 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 0.05 -0.07 -0.00 7 1 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.58 0.81 0.03 8 6 0.07 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.66 0.68 0.06 0.00 -0.00 -0.00 -0.02 0.03 0.00 10 1 -0.15 -0.06 -0.15 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.07 -0.01 0.20 0.00 0.00 -0.00 -0.00 0.00 0.00 12 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 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 0.05 -0.08 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.01 0.10 -0.22 0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.07 0.16 0.17 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.65 0.68 0.04 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 0.03 0.06 -0.01 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 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 -- 3206.5801 3263.1203 3564.2237 Red. masses -- 1.0925 1.0934 1.0766 Frc consts -- 6.6187 6.8595 8.0580 IR Inten -- 0.9440 31.5140 168.8221 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 -0.04 -0.08 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.00 0.05 -0.07 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 12 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.07 0.01 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 8 -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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.30 0.93 -0.19 20 1 0.05 -0.08 -0.00 -0.58 0.81 0.02 0.00 -0.00 -0.00 21 1 0.40 0.88 -0.21 0.04 0.08 -0.02 0.00 0.00 -0.00 22 1 0.02 -0.00 -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 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 35 and mass 78.91834 Molecular mass: 228.00240 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1193.624776 5947.241424 6736.639645 X 0.999836 0.002676 -0.017887 Y -0.003001 0.999830 -0.018192 Z 0.017836 0.018242 0.999674 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07256 0.01456 0.01286 Rotational constants (GHZ): 1.51198 0.30346 0.26790 Zero-point vibrational energy 483815.0 (Joules/Mol) 115.63456 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.29 60.23 132.48 178.12 196.97 (Kelvin) 226.01 276.05 331.13 397.01 417.67 460.98 532.85 609.25 649.22 731.74 807.46 833.27 855.81 930.76 1053.82 1107.43 1124.86 1185.97 1207.76 1318.02 1327.85 1360.48 1436.35 1472.42 1488.16 1526.18 1546.82 1561.93 1615.05 1667.31 1678.45 1724.90 1873.85 1966.82 1988.88 2011.15 2018.05 2049.55 2099.29 2111.39 2142.32 2145.68 2157.27 2247.10 2321.60 2412.70 2603.52 4358.30 4377.20 4431.31 4433.37 4458.79 4506.77 4552.74 4600.83 4613.55 4694.90 5128.12 Zero-point correction= 0.184275 (Hartree/Particle) Thermal correction to Energy= 0.196610 Thermal correction to Enthalpy= 0.197554 Thermal correction to Gibbs Free Energy= 0.143634 Sum of electronic and zero-point Energies= -3053.485897 Sum of electronic and thermal Energies= -3053.473562 Sum of electronic and thermal Enthalpies= -3053.472618 Sum of electronic and thermal Free Energies= -3053.526538 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.375 44.934 113.486 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.175 Rotational 0.889 2.981 32.236 Vibrational 121.597 38.972 39.075 Vibration 1 0.594 1.984 5.823 Vibration 2 0.594 1.980 5.169 Vibration 3 0.602 1.955 3.615 Vibration 4 0.610 1.929 3.040 Vibration 5 0.614 1.916 2.847 Vibration 6 0.621 1.895 2.585 Vibration 7 0.634 1.851 2.210 Vibration 8 0.652 1.795 1.878 Vibration 9 0.678 1.718 1.559 Vibration 10 0.686 1.692 1.472 Vibration 11 0.706 1.635 1.308 Vibration 12 0.742 1.533 1.078 Vibration 13 0.786 1.419 0.880 Vibration 14 0.810 1.358 0.792 Vibration 15 0.864 1.231 0.637 Vibration 16 0.917 1.115 0.521 Vibration 17 0.936 1.076 0.487 Vibration 18 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.857423D-66 -66.066805 -152.124440 Total V=0 0.494219D+19 18.693919 43.044340 Vib (Bot) 0.255961D-80 -80.591827 -185.569539 Vib (Bot) 1 0.688075D+01 0.837636 1.928728 Vib (Bot) 2 0.494161D+01 0.693868 1.597690 Vib (Bot) 3 0.223206D+01 0.348705 0.802923 Vib (Bot) 4 0.164922D+01 0.217279 0.500303 Vib (Bot) 5 0.148650D+01 0.172164 0.396421 Vib (Bot) 6 0.128814D+01 0.109962 0.253196 Vib (Bot) 7 0.104242D+01 0.018043 0.041546 Vib (Bot) 8 0.855726D+00 -0.067665 -0.155805 Vib (Bot) 9 0.698249D+00 -0.155990 -0.359180 Vib (Bot) 10 0.658652D+00 -0.181344 -0.417561 Vib (Bot) 11 0.586582D+00 -0.231671 -0.533443 Vib (Bot) 12 0.491466D+00 -0.308506 -0.710362 Vib (Bot) 13 0.413566D+00 -0.383456 -0.882939 Vib (Bot) 14 0.379667D+00 -0.420597 -0.968460 Vib (Bot) 15 0.320687D+00 -0.493919 -1.137290 Vib (Bot) 16 0.276614D+00 -0.558125 -1.285131 Vib (Bot) 17 0.263337D+00 -0.579488 -1.334321 Vib (Bot) 18 0.252372D+00 -0.597959 -1.376851 Vib (V=0) 0.147536D+05 4.168897 9.599241 Vib (V=0) 1 0.739889D+01 0.869167 2.001331 Vib (V=0) 2 0.546684D+01 0.737736 1.698700 Vib (V=0) 3 0.278737D+01 0.445195 1.025099 Vib (V=0) 4 0.222335D+01 0.347008 0.799014 Vib (V=0) 5 0.206833D+01 0.315621 0.726743 Vib (V=0) 6 0.188177D+01 0.274567 0.632214 Vib (V=0) 7 0.165613D+01 0.219095 0.504485 Vib (V=0) 8 0.149109D+01 0.173505 0.399510 Vib (V=0) 9 0.135881D+01 0.133158 0.306608 Vib (V=0) 10 0.132694D+01 0.122850 0.282872 Vib (V=0) 11 0.127076D+01 0.104065 0.239619 Vib (V=0) 12 0.120110D+01 0.079579 0.183237 Vib (V=0) 13 0.114887D+01 0.060272 0.138782 Vib (V=0) 14 0.112781D+01 0.052236 0.120279 Vib (V=0) 15 0.109400D+01 0.039019 0.089844 Vib (V=0) 16 0.107142D+01 0.029958 0.068981 Vib (V=0) 17 0.106511D+01 0.027393 0.063076 Vib (V=0) 18 0.106008D+01 0.025339 0.058346 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.135320D+09 8.131363 18.723155 Rotational 0.247548D+07 6.393659 14.721944 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012604 0.000004307 0.000009836 2 6 -0.000006458 -0.000017276 -0.000015585 3 6 0.000012086 -0.000011003 0.000008463 4 6 -0.000048574 0.000003495 -0.000025290 5 6 0.000013882 -0.000006435 0.000011826 6 6 -0.000011225 -0.000010495 -0.000003815 7 1 0.000002265 -0.000002369 -0.000000715 8 6 -0.000006142 0.000008436 0.000006756 9 1 0.000002123 0.000006801 -0.000002294 10 1 -0.000005038 0.000011401 -0.000002044 11 1 0.000003031 0.000007098 -0.000002399 12 7 0.000045388 0.000008096 0.000042421 13 6 -0.000006421 0.000001361 -0.000032403 14 8 -0.000000379 -0.000001382 0.000009365 15 6 -0.000002767 0.000017754 -0.000005485 16 1 0.000003621 0.000015087 0.000002225 17 1 -0.000001303 0.000011906 0.000001597 18 1 -0.000003479 0.000013918 0.000003498 19 1 -0.000004205 0.000008735 -0.000003648 20 1 0.000001521 -0.000008521 -0.000000600 21 1 -0.000000108 -0.000014827 0.000001880 22 1 -0.000007841 -0.000020870 -0.000001887 23 35 0.000007419 -0.000025215 -0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048574 RMS 0.000013699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035368 RMS 0.000005198 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 --- 0.00114 0.00316 0.00332 0.00481 0.00718 Eigenvalues --- 0.01003 0.01236 0.01642 0.01766 0.01924 Eigenvalues --- 0.02050 0.02297 0.03085 0.03335 0.03745 Eigenvalues --- 0.05086 0.05299 0.05553 0.05683 0.05910 Eigenvalues --- 0.09036 0.10917 0.11354 0.12006 0.12246 Eigenvalues --- 0.12403 0.12476 0.13187 0.13682 0.13846 Eigenvalues --- 0.13981 0.14965 0.15008 0.16848 0.17072 Eigenvalues --- 0.19373 0.19977 0.21147 0.21663 0.23429 Eigenvalues --- 0.28014 0.29980 0.30522 0.31804 0.32445 Eigenvalues --- 0.32994 0.33500 0.33686 0.33972 0.34026 Eigenvalues --- 0.34756 0.35000 0.35375 0.36000 0.36248 Eigenvalues --- 0.36322 0.37702 0.45535 0.48622 0.50245 Eigenvalues --- 0.57247 0.64457 0.85689 Angle between quadratic step and forces= 77.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045649 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77829 -0.00001 0.00000 -0.00004 -0.00004 2.77825 R2 2.77992 -0.00000 0.00000 -0.00003 -0.00003 2.77988 R3 2.06297 -0.00000 0.00000 -0.00003 -0.00003 2.06294 R4 3.81927 0.00001 0.00000 0.00018 0.00018 3.81945 R5 2.54195 0.00001 0.00000 0.00003 0.00003 2.54198 R6 2.04470 0.00000 0.00000 0.00000 0.00000 2.04471 R7 2.71607 -0.00001 0.00000 -0.00004 -0.00004 2.71603 R8 2.03399 -0.00000 0.00000 -0.00000 -0.00000 2.03398 R9 2.75008 -0.00001 0.00000 -0.00004 -0.00004 2.75004 R10 2.52493 0.00004 0.00000 0.00011 0.00011 2.52504 R11 2.54979 0.00000 0.00000 0.00002 0.00002 2.54981 R12 2.84158 -0.00000 0.00000 -0.00002 -0.00002 2.84157 R13 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 R14 2.05576 0.00000 0.00000 0.00001 0.00001 2.05577 R15 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R16 2.06663 0.00000 0.00000 0.00000 0.00000 2.06664 R17 2.72314 -0.00002 0.00000 -0.00016 -0.00016 2.72298 R18 1.91497 -0.00000 0.00000 -0.00000 -0.00000 1.91497 R19 2.27095 0.00001 0.00000 0.00003 0.00003 2.27099 R20 2.83197 -0.00000 0.00000 0.00000 0.00000 2.83197 R21 2.06552 -0.00000 0.00000 0.00001 0.00001 2.06552 R22 2.06502 -0.00000 0.00000 -0.00003 -0.00003 2.06499 R23 2.05233 0.00000 0.00000 0.00001 0.00001 2.05234 A1 2.02469 0.00000 0.00000 0.00004 0.00004 2.02473 A2 1.94317 0.00000 0.00000 0.00013 0.00013 1.94330 A3 1.87421 -0.00000 0.00000 -0.00014 -0.00014 1.87408 A4 1.94341 0.00000 0.00000 0.00013 0.00013 1.94354 A5 1.88386 -0.00000 0.00000 -0.00013 -0.00013 1.88373 A6 1.77483 0.00000 0.00000 -0.00008 -0.00008 1.77476 A7 2.12480 -0.00000 0.00000 -0.00001 -0.00001 2.12480 A8 2.05585 0.00000 0.00000 0.00002 0.00002 2.05587 A9 2.10244 -0.00000 0.00000 -0.00001 -0.00001 2.10243 A10 2.09503 -0.00000 0.00000 -0.00004 -0.00004 2.09499 A11 2.11385 0.00000 0.00000 0.00003 0.00003 2.11389 A12 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A13 2.11227 0.00001 0.00000 0.00005 0.00005 2.11233 A14 2.12802 -0.00000 0.00000 -0.00001 -0.00001 2.12800 A15 2.04289 -0.00000 0.00000 -0.00004 -0.00004 2.04286 A16 2.05834 -0.00000 0.00000 -0.00002 -0.00002 2.05832 A17 2.10513 0.00000 0.00000 0.00004 0.00004 2.10517 A18 2.11972 -0.00000 0.00000 -0.00002 -0.00002 2.11970 A19 2.15102 -0.00000 0.00000 -0.00002 -0.00002 2.15100 A20 2.03967 0.00000 0.00000 0.00003 0.00003 2.03970 A21 2.09236 -0.00000 0.00000 -0.00001 -0.00001 2.09235 A22 1.91914 0.00000 0.00000 0.00001 0.00001 1.91915 A23 1.94811 0.00000 0.00000 0.00002 0.00002 1.94813 A24 1.94988 -0.00000 0.00000 -0.00000 -0.00000 1.94987 A25 1.87738 -0.00000 0.00000 -0.00003 -0.00003 1.87735 A26 1.87554 -0.00000 0.00000 -0.00003 -0.00003 1.87551 A27 1.89086 0.00000 0.00000 0.00003 0.00003 1.89089 A28 2.27931 -0.00001 0.00000 -0.00003 -0.00003 2.27928 A29 2.02063 -0.00000 0.00000 -0.00004 -0.00004 2.02059 A30 1.98321 0.00001 0.00000 0.00007 0.00007 1.98328 A31 2.12819 0.00000 0.00000 0.00004 0.00004 2.12822 A32 1.96373 0.00001 0.00000 0.00005 0.00005 1.96378 A33 2.19127 -0.00001 0.00000 -0.00009 -0.00009 2.19118 A34 1.92289 -0.00000 0.00000 -0.00012 -0.00012 1.92276 A35 1.92686 0.00001 0.00000 0.00019 0.00019 1.92705 A36 1.90239 -0.00001 0.00000 -0.00006 -0.00006 1.90234 A37 1.88028 -0.00000 0.00000 -0.00001 -0.00001 1.88028 A38 1.91410 0.00000 0.00000 -0.00005 -0.00005 1.91404 A39 1.91730 -0.00000 0.00000 0.00005 0.00005 1.91735 D1 0.00627 0.00000 0.00000 -0.00026 -0.00026 0.00601 D2 3.13306 0.00000 0.00000 -0.00025 -0.00025 3.13282 D3 -2.24021 -0.00000 0.00000 -0.00060 -0.00060 -2.24081 D4 0.88659 -0.00000 0.00000 -0.00059 -0.00059 0.88600 D5 2.11436 -0.00000 0.00000 -0.00050 -0.00050 2.11386 D6 -1.04203 -0.00000 0.00000 -0.00049 -0.00049 -1.04252 D7 -0.00850 -0.00000 0.00000 0.00024 0.00024 -0.00827 D8 -3.13268 -0.00000 0.00000 0.00021 0.00021 -3.13247 D9 2.23785 0.00000 0.00000 0.00058 0.00058 2.23844 D10 -0.88632 0.00000 0.00000 0.00055 0.00055 -0.88577 D11 -2.11141 0.00000 0.00000 0.00049 0.00049 -2.11092 D12 1.04760 0.00000 0.00000 0.00046 0.00046 1.04806 D13 -0.01215 0.00000 0.00000 0.00012 0.00012 -0.01203 D14 3.13220 0.00000 0.00000 0.00008 0.00008 3.13228 D15 -3.13856 0.00000 0.00000 0.00010 0.00010 -3.13846 D16 0.00580 0.00000 0.00000 0.00006 0.00006 0.00586 D17 0.01975 -0.00000 0.00000 0.00007 0.00007 0.01983 D18 -3.12102 0.00000 0.00000 0.00004 0.00004 -3.12098 D19 -3.12454 -0.00000 0.00000 0.00011 0.00011 -3.12443 D20 0.01787 0.00000 0.00000 0.00007 0.00007 0.01795 D21 -0.02135 0.00000 0.00000 -0.00010 -0.00010 -0.02145 D22 3.11899 0.00000 0.00000 -0.00011 -0.00011 3.11888 D23 3.11946 -0.00000 0.00000 -0.00007 -0.00007 3.11940 D24 -0.02338 -0.00000 0.00000 -0.00008 -0.00008 -0.02346 D25 -0.00818 0.00000 0.00000 0.00028 0.00028 -0.00790 D26 -3.13976 -0.00000 0.00000 0.00008 0.00008 -3.13968 D27 3.13420 0.00000 0.00000 0.00025 0.00025 3.13445 D28 0.00262 0.00000 0.00000 0.00004 0.00004 0.00266 D29 0.01590 0.00000 0.00000 -0.00007 -0.00007 0.01584 D30 3.13957 -0.00000 0.00000 -0.00004 -0.00004 3.13954 D31 -3.12442 0.00000 0.00000 -0.00006 -0.00006 -3.12448 D32 -0.00075 0.00000 0.00000 -0.00003 -0.00003 -0.00078 D33 3.13931 0.00000 0.00000 0.00013 0.00013 3.13944 D34 -1.06179 -0.00000 0.00000 0.00012 0.00012 -1.06167 D35 1.05839 0.00000 0.00000 0.00017 0.00017 1.05856 D36 -0.00358 -0.00000 0.00000 0.00012 0.00012 -0.00346 D37 2.07851 -0.00000 0.00000 0.00010 0.00010 2.07861 D38 -2.08450 0.00000 0.00000 0.00016 0.00016 -2.08434 D39 0.02443 -0.00000 0.00000 0.00004 0.00004 0.02447 D40 -3.11742 -0.00000 0.00000 -0.00007 -0.00007 -3.11749 D41 -3.12701 0.00000 0.00000 0.00024 0.00024 -3.12677 D42 0.01433 0.00000 0.00000 0.00013 0.00013 0.01446 D43 -1.06635 -0.00000 0.00000 -0.00134 -0.00134 -1.06769 D44 1.00833 -0.00000 0.00000 -0.00130 -0.00130 1.00702 D45 3.11578 -0.00000 0.00000 -0.00116 -0.00116 3.11462 D46 2.07497 -0.00000 0.00000 -0.00145 -0.00145 2.07352 D47 -2.13353 -0.00000 0.00000 -0.00142 -0.00142 -2.13495 D48 -0.02608 -0.00000 0.00000 -0.00128 -0.00128 -0.02735 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-2.147968D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4702 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4711 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,23) 2.0212 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3452 -DE/DX = 0.0 ! ! R6 R(2,21) 1.082 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0763 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4553 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3362 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3493 -DE/DX = 0.0 ! ! R12 R(5,8) 1.5037 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0825 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0879 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0936 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0936 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4409 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0134 -DE/DX = 0.0 ! ! R19 R(13,14) 1.2018 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4986 -DE/DX = 0.0 ! ! R21 R(15,16) 1.093 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0927 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.0084 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.3429 -DE/DX = 0.0 ! ! A3 A(2,1,23) 107.3766 -DE/DX = 0.0 ! ! A4 A(6,1,22) 111.3567 -DE/DX = 0.0 ! ! A5 A(6,1,23) 107.9299 -DE/DX = 0.0 ! ! A6 A(22,1,23) 101.6861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.7418 -DE/DX = 0.0 ! ! A8 A(1,2,21) 117.7925 -DE/DX = 0.0 ! ! A9 A(3,2,21) 120.4602 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.0342 -DE/DX = 0.0 ! ! A11 A(2,3,20) 121.1167 -DE/DX = 0.0 ! ! A12 A(4,3,20) 118.8488 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0274 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.9256 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.047 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9329 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.6171 -DE/DX = 0.0 ! ! A18 A(6,5,8) 121.4499 -DE/DX = 0.0 ! ! A19 A(1,6,5) 123.2433 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.8665 -DE/DX = 0.0 ! ! A21 A(5,6,7) 119.8828 -DE/DX = 0.0 ! ! A22 A(5,8,9) 109.9593 -DE/DX = 0.0 ! ! A23 A(5,8,10) 111.6197 -DE/DX = 0.0 ! ! A24 A(5,8,11) 111.7196 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.5644 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.459 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.3399 -DE/DX = 0.0 ! ! A28 A(4,12,13) 130.5931 -DE/DX = 0.0 ! ! A29 A(4,12,19) 115.7711 -DE/DX = 0.0 ! ! A30 A(13,12,19) 113.6337 -DE/DX = 0.0 ! ! A31 A(12,13,14) 121.9382 -DE/DX = 0.0 ! ! A32 A(12,13,15) 112.5165 -DE/DX = 0.0 ! ! A33 A(14,13,15) 125.5453 -DE/DX = 0.0 ! ! A34 A(13,15,16) 110.1661 -DE/DX = 0.0 ! ! A35 A(13,15,17) 110.412 -DE/DX = 0.0 ! ! A36 A(13,15,18) 108.9958 -DE/DX = 0.0 ! ! A37 A(16,15,17) 107.7319 -DE/DX = 0.0 ! ! A38 A(16,15,18) 109.6667 -DE/DX = 0.0 ! ! A39 A(17,15,18) 109.8558 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3441 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 179.4972 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -128.3891 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 50.764 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 121.1151 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) -59.7319 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.4736 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -179.4771 -DE/DX = 0.0 ! ! D9 D(22,1,6,5) 128.2529 -DE/DX = 0.0 ! ! D10 D(22,1,6,7) -50.7506 -DE/DX = 0.0 ! ! D11 D(23,1,6,5) -120.9471 -DE/DX = 0.0 ! ! D12 D(23,1,6,7) 60.0494 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.6895 -DE/DX = 0.0 ! ! D14 D(1,2,3,20) 179.4666 -DE/DX = 0.0 ! ! D15 D(21,2,3,4) -179.8203 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) 0.3359 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.136 -DE/DX = 0.0 ! ! D18 D(2,3,4,12) -178.8191 -DE/DX = 0.0 ! ! D19 D(20,3,4,5) -179.0166 -DE/DX = 0.0 ! ! D20 D(20,3,4,12) 1.0282 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.2289 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 178.6987 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 178.7283 -DE/DX = 0.0 ! ! D24 D(12,4,5,8) -1.3441 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) -0.4526 -DE/DX = 0.0 ! ! D26 D(3,4,12,19) -179.8905 -DE/DX = 0.0 ! ! D27 D(5,4,12,13) 179.5905 -DE/DX = 0.0 ! ! D28 D(5,4,12,19) 0.1527 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.9075 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) 179.8823 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) -179.0195 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) -0.0447 -DE/DX = 0.0 ! ! D33 D(4,5,8,9) 179.8769 -DE/DX = 0.0 ! ! D34 D(4,5,8,10) -60.8292 -DE/DX = 0.0 ! ! D35 D(4,5,8,11) 60.651 -DE/DX = 0.0 ! ! D36 D(6,5,8,9) -0.1981 -DE/DX = 0.0 ! ! D37 D(6,5,8,10) 119.0958 -DE/DX = 0.0 ! ! D38 D(6,5,8,11) -119.424 -DE/DX = 0.0 ! ! D39 D(4,12,13,14) 1.402 -DE/DX = 0.0 ! ! D40 D(4,12,13,15) -178.6191 -DE/DX = 0.0 ! ! D41 D(19,12,13,14) -179.1506 -DE/DX = 0.0 ! ! D42 D(19,12,13,15) 0.8283 -DE/DX = 0.0 ! ! D43 D(12,13,15,16) -61.174 -DE/DX = 0.0 ! ! D44 D(12,13,15,17) 57.6983 -DE/DX = 0.0 ! ! D45 D(12,13,15,18) 178.4547 -DE/DX = 0.0 ! ! D46 D(14,13,15,16) 118.804 -DE/DX = 0.0 ! ! D47 D(14,13,15,17) -122.3237 -DE/DX = 0.0 ! ! D48 D(14,13,15,18) -1.5673 -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 0.320318D+01 0.814167D+01 0.271577D+02 x 0.283112D+01 0.719600D+01 0.240033D+02 y 0.147323D+01 0.374459D+01 0.124906D+02 z -0.273303D+00 -0.694668D+00 -0.231716D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.200779D+03 0.297523D+02 0.331039D+02 aniso 0.162863D+03 0.241337D+02 0.268524D+02 xx 0.258047D+03 0.382387D+02 0.425463D+02 yx 0.248999D+02 0.368978D+01 0.410543D+01 yy 0.126845D+03 0.187964D+02 0.209139D+02 zx 0.590223D+02 0.874621D+01 0.973147D+01 zy 0.150313D+02 0.222741D+01 0.247833D+01 zz 0.217444D+03 0.322218D+02 0.358516D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00414706 -0.00161008 0.01835612 6 -2.44679950 -1.29790076 -0.24990116 6 -3.32175528 -2.88438742 1.53308074 6 -1.84664616 -3.37257036 3.76081222 6 0.57913076 -2.13785114 4.15324830 6 1.42230348 -0.55727607 2.33879338 1 3.21749459 0.39561353 2.57084292 6 2.08263025 -2.61944456 6.51590645 1 3.83143908 -1.53988693 6.46705172 1 1.04418863 -2.04831001 8.20883798 1 2.59011038 -4.61373559 6.70628551 7 -2.62648026 -4.96830681 5.55545867 6 -4.90257696 -6.45176867 5.74039245 8 -6.48163810 -6.43758164 4.10834157 6 -5.02807409 -7.95059519 8.13993753 1 -3.44696452 -9.27625004 8.23526632 1 -4.89944300 -6.69944766 9.77773405 1 -6.80031652 -8.98438449 8.19005912 1 -1.44975136 -5.17828048 7.05156712 1 -5.12040505 -3.81091992 1.32450415 1 -3.54885146 -0.91694764 -1.92953391 1 -0.19685804 2.03111424 -0.27614750 35 2.15834304 -1.01386769 -2.96255249 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.320318D+01 0.814167D+01 0.271577D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.320318D+01 0.814167D+01 0.271577D+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 0.200779D+03 0.297523D+02 0.331039D+02 aniso 0.162863D+03 0.241337D+02 0.268524D+02 xx 0.193766D+03 0.287131D+02 0.319476D+02 yx 0.481127D+02 0.712956D+01 0.793271D+01 yy 0.168410D+03 0.249558D+02 0.277670D+02 zx -0.367358D+02 -0.544368D+01 -0.605691D+01 zy -0.620737D+02 -0.919838D+01 -0.102346D+02 zz 0.240160D+03 0.355881D+02 0.395971D+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 4-bro mo H2O\\1,1\C,0.0086437538,0.0047879105,0.0015027045\C,-0.0006079961,- 0.0133646466,1.471568052\C,1.1388508316,-0.0190209182,2.1864171447\C,2 .4095209864,-0.0223349324,1.5147232071\C,2.4900297147,0.0049624497,0.0 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Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 2 hours 9 minutes 30.1 seconds. Elapsed time: 0 days 2 hours 9 minutes 57.9 seconds. File lengths (MBytes): RWF= 440 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 17:48:55 2026.