Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/488678/Gau-27857.inp" -scrdir="/scratch/webmo-5066/488678/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27858. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Oct-2015 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C9H10O2 JCE EAS ortho intermediate 1 ------------------------------------ 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 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 Cl 8 B9 3 A8 4 D7 0 H 7 B10 6 A9 5 D8 0 O 6 B11 7 A10 8 D9 0 C 12 B12 6 A11 7 D10 0 H 13 B13 12 A12 6 D11 0 H 13 B14 12 A13 6 D12 0 H 13 B15 12 A14 6 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 O 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.52196 B2 1.49229 B3 1.40711 B4 1.38665 B5 1.40443 B6 1.40361 B7 1.40184 B8 1.08533 B9 1.2926 B10 1.08398 B11 1.35935 B12 1.42145 B13 1.09121 B14 1.09738 B15 1.09738 B16 1.08537 B17 1.08581 B18 1.22361 B19 1.09132 B20 1.09665 B21 1.09665 A1 118.79853 A2 123.2824 A3 120.96742 A4 120.06362 A5 119.74661 A6 118.24178 A7 93.22238 A8 130.4502 A9 120.96632 A10 124.62504 A11 118.54481 A12 105.80073 A13 111.4648 A14 111.4648 A15 118.47893 A16 118.72086 A17 120.95426 A18 108.61192 A19 111.14794 A20 111.14794 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 -114.16314 D7 127.37906 D8 -180. D9 180. D10 0. D11 180. D12 -61.21666 D13 61.21666 D14 180. D15 180. D16 -180. D17 180. D18 -59.73796 D19 59.73796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.522 estimate D2E/DX2 ! ! R2 R(1,20) 1.0913 estimate D2E/DX2 ! ! R3 R(1,21) 1.0966 estimate D2E/DX2 ! ! R4 R(1,22) 1.0966 estimate D2E/DX2 ! ! R5 R(2,3) 1.4923 estimate D2E/DX2 ! ! R6 R(2,19) 1.2236 estimate D2E/DX2 ! ! R7 R(3,4) 1.4071 estimate D2E/DX2 ! ! R8 R(3,8) 1.4018 estimate D2E/DX2 ! ! R9 R(4,5) 1.3867 estimate D2E/DX2 ! ! R10 R(4,18) 1.0858 estimate D2E/DX2 ! ! R11 R(5,6) 1.4044 estimate D2E/DX2 ! ! R12 R(5,17) 1.0854 estimate D2E/DX2 ! ! R13 R(6,7) 1.4036 estimate D2E/DX2 ! ! R14 R(6,12) 1.3593 estimate D2E/DX2 ! ! R15 R(7,8) 1.3909 estimate D2E/DX2 ! ! R16 R(7,11) 1.084 estimate D2E/DX2 ! ! R17 R(8,9) 1.0853 estimate D2E/DX2 ! ! R18 R(8,10) 1.2926 estimate D2E/DX2 ! ! R19 R(12,13) 1.4214 estimate D2E/DX2 ! ! R20 R(13,14) 1.0912 estimate D2E/DX2 ! ! R21 R(13,15) 1.0974 estimate D2E/DX2 ! ! R22 R(13,16) 1.0974 estimate D2E/DX2 ! ! A1 A(2,1,20) 108.6119 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.1479 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.1479 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.2864 estimate D2E/DX2 ! ! A5 A(20,1,22) 109.2864 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.3286 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.7985 estimate D2E/DX2 ! ! A8 A(1,2,19) 120.2472 estimate D2E/DX2 ! ! A9 A(3,2,19) 120.9543 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2824 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.4758 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.2418 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.9674 estimate D2E/DX2 ! ! A14 A(3,4,18) 120.3117 estimate D2E/DX2 ! ! A15 A(5,4,18) 118.7209 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0636 estimate D2E/DX2 ! ! A17 A(4,5,17) 121.4574 estimate D2E/DX2 ! ! A18 A(6,5,17) 118.4789 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.7466 estimate D2E/DX2 ! ! A20 A(5,6,12) 115.6284 estimate D2E/DX2 ! ! A21 A(7,6,12) 124.625 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.4509 estimate D2E/DX2 ! ! A23 A(6,7,11) 120.9663 estimate D2E/DX2 ! ! A24 A(8,7,11) 119.5828 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.5297 estimate D2E/DX2 ! ! A26 A(3,8,9) 93.2224 estimate D2E/DX2 ! ! A27 A(3,8,10) 130.4502 estimate D2E/DX2 ! ! A28 A(7,8,9) 108.6 estimate D2E/DX2 ! ! A29 A(7,8,10) 93.1239 estimate D2E/DX2 ! ! A30 A(9,8,10) 109.0 estimate D2E/DX2 ! ! A31 A(6,12,13) 118.5448 estimate D2E/DX2 ! ! A32 A(12,13,14) 105.8007 estimate D2E/DX2 ! ! A33 A(12,13,15) 111.4648 estimate D2E/DX2 ! ! A34 A(12,13,16) 111.4648 estimate D2E/DX2 ! ! A35 A(14,13,15) 109.3618 estimate D2E/DX2 ! ! A36 A(14,13,16) 109.3618 estimate D2E/DX2 ! ! A37 A(15,13,16) 109.3051 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,19) 0.0 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -59.738 estimate D2E/DX2 ! ! D4 D(21,1,2,19) 120.262 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 59.738 estimate D2E/DX2 ! ! D6 D(22,1,2,19) -120.262 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(19,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(19,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,18) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,18) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 65.8369 estimate D2E/DX2 ! ! D17 D(2,3,8,10) -52.6209 estimate D2E/DX2 ! ! D18 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,8,9) -114.1631 estimate D2E/DX2 ! ! D20 D(4,3,8,10) 127.3791 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,17) 180.0 estimate D2E/DX2 ! ! D23 D(18,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(18,4,5,17) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D27 D(17,5,6,7) 180.0 estimate D2E/DX2 ! ! D28 D(17,5,6,12) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,11) 180.0 estimate D2E/DX2 ! ! D31 D(12,6,7,8) 180.0 estimate D2E/DX2 ! ! D32 D(12,6,7,11) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,12,13) 180.0 estimate D2E/DX2 ! ! D34 D(7,6,12,13) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 106.0247 estimate D2E/DX2 ! ! D37 D(6,7,8,10) -142.7284 estimate D2E/DX2 ! ! D38 D(11,7,8,3) 180.0 estimate D2E/DX2 ! ! D39 D(11,7,8,9) -73.9753 estimate D2E/DX2 ! ! D40 D(11,7,8,10) 37.2716 estimate D2E/DX2 ! ! D41 D(6,12,13,14) 180.0 estimate D2E/DX2 ! ! D42 D(6,12,13,15) -61.2167 estimate D2E/DX2 ! ! D43 D(6,12,13,16) 61.2167 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. 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 1.521965 3 6 0 1.307723 0.000000 2.240848 4 6 0 2.551058 0.000000 1.582005 5 6 0 3.738235 0.000000 2.298538 6 6 0 3.712502 0.000000 3.702730 7 6 0 2.481296 0.000000 4.376704 8 6 0 1.299827 0.000000 3.642666 9 1 0 0.855927 -0.988675 3.701175 10 17 0 0.697964 0.781631 4.477913 11 1 0 2.438368 0.000000 5.459836 12 8 0 4.927138 0.000000 4.313051 13 6 0 4.973437 0.000000 5.733746 14 1 0 6.032537 0.000000 5.996517 15 1 0 4.495037 0.895090 6.151115 16 1 0 4.495037 -0.895090 6.151115 17 1 0 4.701594 0.000000 1.798561 18 1 0 2.596388 0.000000 0.497142 19 8 0 -1.057028 0.000000 2.138336 20 1 0 -1.034247 0.000000 -0.348302 21 1 0 0.515441 0.883415 -0.395646 22 1 0 0.515441 -0.883415 -0.395646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521965 0.000000 3 C 2.594521 1.492291 0.000000 4 C 3.001773 2.551765 1.407109 0.000000 5 C 4.388357 3.818045 2.431197 1.386654 0.000000 6 C 5.243365 4.305625 2.814261 2.417938 1.404428 7 C 5.031140 3.782376 2.437039 2.795569 2.428718 8 C 3.867630 2.487353 1.401840 2.410788 2.784333 9 H 3.925402 2.541465 1.820482 2.888222 3.354485 10 Cl 4.598892 3.136197 2.446879 3.525789 3.821501 11 H 5.979586 4.631681 3.411780 3.879467 3.418107 12 O 6.548213 5.662760 4.170634 3.619995 2.339178 13 C 7.590186 6.517222 5.063379 4.806753 3.650531 14 H 8.505864 7.510867 6.035638 5.622153 4.351881 15 H 7.670904 6.514260 5.123510 5.045493 4.026945 16 H 7.670904 6.514260 5.123510 5.045493 4.026945 17 H 5.033866 4.709723 3.422569 2.161411 1.085374 18 H 2.643554 2.791324 2.168218 1.085810 2.132802 19 O 2.385328 1.223610 2.366972 3.650725 4.797938 20 H 1.091321 2.137186 3.491206 4.071916 5.457320 21 H 1.096648 2.173323 2.891233 2.972417 4.292487 22 H 1.096648 2.173323 2.891233 2.972417 4.292487 6 7 8 9 10 6 C 0.000000 7 C 1.403605 0.000000 8 C 2.413422 1.390928 0.000000 9 H 3.022830 2.018822 1.085334 0.000000 10 Cl 3.209251 1.949734 1.292604 1.939654 0.000000 11 H 2.170446 1.083982 2.144384 2.564077 2.145723 12 O 1.359350 2.446670 3.688740 4.233985 4.303956 13 C 2.390603 2.837663 4.227059 4.697097 4.524128 14 H 3.262518 3.903217 5.285751 5.748336 5.601319 15 H 2.721789 2.829288 4.159672 4.774296 4.150933 16 H 2.721789 2.829288 4.159672 4.387948 4.475350 17 H 2.145732 3.402432 3.869462 4.403019 4.880464 18 H 3.394335 3.881269 3.402263 3.777898 4.479007 19 O 5.019536 4.186888 2.796028 2.660702 3.027303 20 H 6.240391 5.889374 4.623389 4.576953 5.186893 21 H 5.272410 5.236443 4.207570 4.517144 4.878038 22 H 5.272410 5.236443 4.207570 4.112292 5.153375 11 12 13 14 15 11 H 0.000000 12 O 2.740271 0.000000 13 C 2.549824 1.421450 0.000000 14 H 3.634016 2.013943 1.091211 0.000000 15 H 2.347113 2.089588 1.097383 1.785775 0.000000 16 H 2.347113 2.089588 1.097383 1.785775 1.790180 17 H 4.304314 2.524585 3.944564 4.403890 4.448436 18 H 4.965209 4.471416 5.750860 6.484616 6.031042 19 O 4.821841 6.367073 7.020932 8.071400 6.908618 20 H 6.767091 7.567451 8.548894 9.497166 8.580011 21 H 6.226133 6.512704 7.630439 8.489907 7.661423 22 H 6.226133 6.512704 7.630439 8.489907 7.865135 16 17 18 19 20 16 H 0.000000 17 H 4.448436 0.000000 18 H 6.031042 2.474991 0.000000 19 O 6.908618 5.768637 4.005118 0.000000 20 H 8.580011 6.124450 3.727772 2.486743 0.000000 21 H 7.865135 4.808205 2.430603 3.110329 1.784432 22 H 7.661423 4.808205 2.430603 3.110329 1.784432 21 22 21 H 0.000000 22 H 1.766830 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.466970 1.339377 -0.070852 2 6 0 2.543355 0.144271 0.116322 3 6 0 1.067719 0.362721 0.075002 4 6 0 0.479339 1.624466 -0.129367 5 6 0 -0.899062 1.772589 -0.159018 6 6 0 -1.730752 0.654556 0.016226 7 6 0 -1.161196 -0.611808 0.221252 8 6 0 0.223291 -0.742768 0.248184 9 1 0 0.536377 -0.898319 1.275671 10 17 0 0.198112 -1.882435 -0.361201 11 1 0 -1.784383 -1.488026 0.358717 12 8 0 -3.066522 0.902522 -0.029212 13 6 0 -3.965480 -0.185343 0.140916 14 1 0 -4.966716 0.242411 0.068166 15 1 0 -3.834710 -0.940878 -0.644143 16 1 0 -3.842350 -0.658122 1.123550 17 1 0 -1.361324 2.741962 -0.316075 18 1 0 1.101668 2.503482 -0.267283 19 8 0 3.009432 -0.972580 0.296986 20 1 0 4.500359 0.993665 -0.011087 21 1 0 3.301168 1.819119 -1.042961 22 1 0 3.293628 2.098187 0.701675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6799289 0.5591087 0.4290990 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 813.5563929277 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 4.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.973054773 A.U. after 20 cycles NFock= 20 Conv=0.70D-08 -V/T= 2.0036 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.72276 -19.35811 -19.31308 -10.45597 -10.44734 Alpha occ. eigenvalues -- -10.43235 -10.42914 -10.42346 -10.42004 -10.40649 Alpha occ. eigenvalues -- -10.38836 -10.33021 -9.66235 -7.42585 -7.41376 Alpha occ. eigenvalues -- -7.41227 -1.27946 -1.24365 -1.20668 -1.05563 Alpha occ. eigenvalues -- -0.98351 -0.93719 -0.89268 -0.89115 -0.82813 Alpha occ. eigenvalues -- -0.81040 -0.76827 -0.75149 -0.71120 -0.70387 Alpha occ. eigenvalues -- -0.69088 -0.64413 -0.64173 -0.63105 -0.60949 Alpha occ. eigenvalues -- -0.60397 -0.59276 -0.57610 -0.56489 -0.55022 Alpha occ. eigenvalues -- -0.53590 -0.52267 -0.51156 -0.49297 -0.47077 Alpha occ. eigenvalues -- -0.45355 -0.42217 -0.39938 Alpha virt. eigenvalues -- -0.31410 -0.22348 -0.13852 -0.10286 -0.07560 Alpha virt. eigenvalues -- -0.06043 -0.05336 -0.04111 -0.01477 -0.00973 Alpha virt. eigenvalues -- 0.00666 0.00831 0.02406 0.02579 0.02855 Alpha virt. eigenvalues -- 0.03935 0.05204 0.06479 0.07736 0.09630 Alpha virt. eigenvalues -- 0.12511 0.13907 0.17956 0.19677 0.20711 Alpha virt. eigenvalues -- 0.25232 0.27712 0.28506 0.31065 0.32323 Alpha virt. eigenvalues -- 0.33276 0.35377 0.36412 0.37996 0.38240 Alpha virt. eigenvalues -- 0.39845 0.40087 0.40600 0.42094 0.42565 Alpha virt. eigenvalues -- 0.43978 0.46039 0.47714 0.50133 0.50583 Alpha virt. eigenvalues -- 0.52633 0.54465 0.56555 0.57711 0.59012 Alpha virt. eigenvalues -- 0.60634 0.61097 0.62212 0.63949 0.66874 Alpha virt. eigenvalues -- 0.67691 0.68523 0.70482 0.70764 0.72053 Alpha virt. eigenvalues -- 0.72845 0.73260 0.74444 0.76966 0.78684 Alpha virt. eigenvalues -- 0.79884 0.81172 0.83112 0.83990 0.86452 Alpha virt. eigenvalues -- 0.88640 0.88943 0.90909 0.92807 0.94869 Alpha virt. eigenvalues -- 0.97408 1.00253 1.05288 1.09078 1.10518 Alpha virt. eigenvalues -- 1.11862 1.14905 1.17078 1.20015 1.22028 Alpha virt. eigenvalues -- 1.24297 1.25344 1.26963 1.27281 1.34660 Alpha virt. eigenvalues -- 1.34967 1.38589 1.41126 1.48110 1.51015 Alpha virt. eigenvalues -- 1.54818 1.58388 1.60477 1.63821 1.64730 Alpha virt. eigenvalues -- 1.67009 1.68231 1.70664 1.73839 1.74658 Alpha virt. eigenvalues -- 1.77172 1.79051 1.80390 1.81688 1.85345 Alpha virt. eigenvalues -- 1.88903 1.89453 1.90386 1.94392 1.95146 Alpha virt. eigenvalues -- 2.00968 2.03845 2.05987 2.08791 2.08993 Alpha virt. eigenvalues -- 2.11878 2.13043 2.16052 2.17251 2.19269 Alpha virt. eigenvalues -- 2.23535 2.31254 2.34824 2.36559 2.36990 Alpha virt. eigenvalues -- 2.40701 2.41504 2.44903 2.49930 2.54352 Alpha virt. eigenvalues -- 2.54824 2.61649 2.68509 2.75471 2.78765 Alpha virt. eigenvalues -- 2.81691 2.89072 3.03420 3.19753 3.80620 Alpha virt. eigenvalues -- 3.85568 3.89535 3.99050 4.02472 4.09139 Alpha virt. eigenvalues -- 4.14296 4.16504 4.20407 4.35181 4.39656 Alpha virt. eigenvalues -- 4.58625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330508 0.366424 -0.134591 -0.008412 0.000286 -0.000042 2 C 0.366424 4.563919 0.213136 -0.036573 0.004148 -0.000304 3 C -0.134591 0.213136 5.399832 0.520393 -0.013223 -0.010320 4 C -0.008412 -0.036573 0.520393 4.982855 0.455346 -0.024922 5 C 0.000286 0.004148 -0.013223 0.455346 4.987621 0.510151 6 C -0.000042 -0.000304 -0.010320 -0.024922 0.510151 4.532970 7 C 0.000103 0.011102 -0.056536 -0.035073 -0.063119 0.369107 8 C 0.009460 -0.041728 0.289693 -0.059320 -0.036303 -0.017967 9 H 0.000456 -0.011543 -0.056106 0.002101 0.000898 -0.004839 10 Cl 0.000089 -0.001925 -0.101682 0.011788 0.001455 0.009248 11 H 0.000002 -0.000012 0.001286 0.000473 0.003348 -0.024097 12 O 0.000000 0.000000 0.000063 0.003661 -0.055323 0.309605 13 C 0.000000 0.000000 0.000022 -0.000164 0.004426 -0.043036 14 H 0.000000 0.000000 0.000000 0.000003 -0.000089 0.003225 15 H 0.000000 0.000000 -0.000004 0.000002 -0.000040 -0.008387 16 H 0.000000 0.000000 -0.000004 0.000011 -0.000096 -0.005875 17 H 0.000005 -0.000023 0.003793 -0.034369 0.349395 -0.027457 18 H 0.007136 -0.009479 -0.032292 0.364001 -0.038212 0.003946 19 O -0.084410 0.564360 -0.095392 0.003396 -0.000032 -0.000041 20 H 0.361485 -0.020714 0.005506 0.000088 -0.000003 0.000000 21 H 0.352462 -0.020937 0.001674 0.000076 0.000095 0.000005 22 H 0.352231 -0.020089 0.001245 0.000759 0.000061 0.000007 7 8 9 10 11 12 1 C 0.000103 0.009460 0.000456 0.000089 0.000002 0.000000 2 C 0.011102 -0.041728 -0.011543 -0.001925 -0.000012 0.000000 3 C -0.056536 0.289693 -0.056106 -0.101682 0.001286 0.000063 4 C -0.035073 -0.059320 0.002101 0.011788 0.000473 0.003661 5 C -0.063119 -0.036303 0.000898 0.001455 0.003348 -0.055323 6 C 0.369107 -0.017967 -0.004839 0.009248 -0.024097 0.309605 7 C 5.619176 0.278074 -0.050963 -0.175049 0.392009 -0.062052 8 C 0.278074 5.450616 0.329795 0.042726 -0.040689 0.005192 9 H -0.050963 0.329795 0.604991 -0.095578 -0.004822 -0.000120 10 Cl -0.175049 0.042726 -0.095578 17.120079 -0.050936 -0.000863 11 H 0.392009 -0.040689 -0.004822 -0.050936 0.447849 -0.005881 12 O -0.062052 0.005192 -0.000120 -0.000863 -0.005881 8.147868 13 C -0.003100 0.000391 -0.000021 -0.000202 0.009886 0.221357 14 H -0.000029 -0.000003 0.000000 -0.000005 -0.000226 -0.028676 15 H 0.005792 -0.000219 0.000009 -0.000282 0.002437 -0.031186 16 H 0.003759 0.000117 0.000015 0.000335 0.001986 -0.031922 17 H 0.007579 -0.000477 0.000034 0.000041 -0.000082 -0.000084 18 H -0.000095 0.005998 -0.000370 -0.000312 0.000009 -0.000037 19 O 0.001796 0.013265 0.009163 0.007538 0.000009 0.000000 20 H 0.000001 -0.000129 -0.000014 0.000010 0.000000 0.000000 21 H -0.000011 -0.000195 -0.000010 -0.000026 0.000000 0.000000 22 H -0.000015 -0.000389 -0.000069 -0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000005 0.007136 2 C 0.000000 0.000000 0.000000 0.000000 -0.000023 -0.009479 3 C 0.000022 0.000000 -0.000004 -0.000004 0.003793 -0.032292 4 C -0.000164 0.000003 0.000002 0.000011 -0.034369 0.364001 5 C 0.004426 -0.000089 -0.000040 -0.000096 0.349395 -0.038212 6 C -0.043036 0.003225 -0.008387 -0.005875 -0.027457 0.003946 7 C -0.003100 -0.000029 0.005792 0.003759 0.007579 -0.000095 8 C 0.000391 -0.000003 -0.000219 0.000117 -0.000477 0.005998 9 H -0.000021 0.000000 0.000009 0.000015 0.000034 -0.000370 10 Cl -0.000202 -0.000005 -0.000282 0.000335 0.000041 -0.000312 11 H 0.009886 -0.000226 0.002437 0.001986 -0.000082 0.000009 12 O 0.221357 -0.028676 -0.031186 -0.031922 -0.000084 -0.000037 13 C 4.947312 0.388779 0.366847 0.365840 -0.000137 0.000002 14 H 0.388779 0.458207 -0.024334 -0.024946 -0.000030 0.000000 15 H 0.366847 -0.024334 0.548945 -0.043036 0.000028 0.000000 16 H 0.365840 -0.024946 -0.043036 0.550343 0.000025 0.000000 17 H -0.000137 -0.000030 0.000028 0.000025 0.461327 -0.004431 18 H 0.000002 0.000000 0.000000 0.000000 -0.004431 0.484005 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000061 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000075 21 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.001482 22 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.001425 19 20 21 22 1 C -0.084410 0.361485 0.352462 0.352231 2 C 0.564360 -0.020714 -0.020937 -0.020089 3 C -0.095392 0.005506 0.001674 0.001245 4 C 0.003396 0.000088 0.000076 0.000759 5 C -0.000032 -0.000003 0.000095 0.000061 6 C -0.000041 0.000000 0.000005 0.000007 7 C 0.001796 0.000001 -0.000011 -0.000015 8 C 0.013265 -0.000129 -0.000195 -0.000389 9 H 0.009163 -0.000014 -0.000010 -0.000069 10 Cl 0.007538 0.000010 -0.000026 -0.000006 11 H 0.000009 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000004 -0.000004 18 H 0.000061 -0.000075 0.001482 0.001425 19 O 7.961719 0.003633 0.001367 0.001287 20 H 0.003633 0.453060 -0.017188 -0.017818 21 H 0.001367 -0.017188 0.509687 -0.027410 22 H 0.001287 -0.017818 -0.027410 0.509774 Mulliken charges: 1 1 C -0.553192 2 C 0.440238 3 C 0.063507 4 C -0.146121 5 C -0.110789 6 C 0.429022 7 C -0.242455 8 C -0.227908 9 H 0.276995 10 Cl 0.233559 11 H 0.267451 12 O -0.471603 13 C -0.258201 14 H 0.228125 15 H 0.183430 16 H 0.183449 17 H 0.244871 18 H 0.217238 19 O -0.387719 20 H 0.232157 21 H 0.198933 22 H 0.199011 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076909 2 C 0.440238 3 C 0.063507 4 C 0.071117 5 C 0.134082 6 C 0.429022 7 C 0.024996 8 C 0.049087 10 Cl 0.233559 12 O -0.471603 13 C 0.336804 19 O -0.387719 Electronic spatial extent (au): = 2494.2267 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0606 Y= 2.6565 Z= 0.4976 Tot= 4.0831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0680 YY= -61.0077 ZZ= -72.1106 XY= 12.2433 XZ= -1.6431 YZ= -1.8119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9941 YY= -0.9456 ZZ= -12.0485 XY= 12.2433 XZ= -1.6431 YZ= -1.8119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.1144 YYY= 10.2592 ZZZ= 1.3162 XYY= -3.7480 XXY= 13.8140 XXZ= 0.1802 XZZ= 1.3124 YZZ= -5.3513 YYZ= -3.5695 XYZ= 1.7851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1766.9824 YYYY= -660.6871 ZZZZ= -107.0534 XXXY= 113.3608 XXXZ= -22.8145 YYYX= -7.0087 YYYZ= -3.2930 ZZZX= 1.8077 ZZZY= -1.6329 XXYY= -488.1974 XXZZ= -390.9885 YYZZ= -139.0017 XXYZ= 1.3527 YYXZ= 0.8587 ZZXY= -2.0398 N-N= 8.135563929277D+02 E-N=-3.865826918754D+03 KE= 9.555303057277D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003704835 0.003364238 0.002971831 2 6 -0.014534394 -0.003348695 -0.019412289 3 6 0.032761158 0.012134789 -0.086843032 4 6 -0.033705385 -0.001217384 -0.006412919 5 6 0.005194845 0.002534346 0.011343530 6 6 0.029585839 0.007297856 0.019103613 7 6 0.139209120 -0.053069302 -0.000064179 8 6 0.296197257 -0.452458899 -0.394267116 9 1 -0.000709761 -0.044689576 -0.007736859 10 17 -0.460118540 0.546134097 0.480412393 11 1 0.005684686 -0.014109323 -0.004029976 12 8 -0.017555261 0.003986934 -0.016592813 13 6 0.001432885 -0.000989289 0.012084765 14 1 -0.001266979 0.000142198 -0.000549929 15 1 0.001078903 0.000691952 -0.001320079 16 1 0.001174981 -0.000589183 -0.001187394 17 1 0.000556428 -0.001731903 -0.000036865 18 1 -0.001344109 -0.002471240 0.001042426 19 8 0.013292792 -0.001332386 0.010684866 20 1 0.000621444 0.000208956 0.001027627 21 1 -0.000871666 0.000213521 -0.000892057 22 1 -0.000389075 -0.000701706 0.000674456 ------------------------------------------------------------------- Cartesian Forces: Max 0.546134097 RMS 0.136307500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.854914687 RMS 0.088192848 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00475 0.00634 0.00868 0.01408 0.01722 Eigenvalues --- 0.02034 0.02060 0.02104 0.02120 0.02135 Eigenvalues --- 0.02164 0.02178 0.02230 0.05023 0.07096 Eigenvalues --- 0.07105 0.07309 0.10035 0.10652 0.11544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18954 Eigenvalues --- 0.22352 0.23404 0.24345 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30178 0.33200 Eigenvalues --- 0.33973 0.33973 0.34056 0.34056 0.34660 Eigenvalues --- 0.34673 0.35301 0.35353 0.35357 0.35517 Eigenvalues --- 0.41262 0.41985 0.42243 0.44753 0.45104 Eigenvalues --- 0.46105 0.47595 0.53079 0.93801 2.22198 RFO step: Lambda=-3.74514618D-01 EMin= 4.75396565D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.05007426 RMS(Int)= 0.00172809 Iteration 2 RMS(Cart)= 0.00268955 RMS(Int)= 0.00033333 Iteration 3 RMS(Cart)= 0.00001402 RMS(Int)= 0.00033308 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87610 -0.00378 0.00000 -0.00349 -0.00349 2.87261 R2 2.06230 -0.00092 0.00000 -0.00080 -0.00080 2.06150 R3 2.07236 0.00008 0.00000 0.00007 0.00007 2.07244 R4 2.07236 0.00014 0.00000 0.00012 0.00012 2.07249 R5 2.82002 0.00078 0.00000 0.00069 0.00069 2.82071 R6 2.31229 -0.00610 0.00000 -0.00290 -0.00290 2.30938 R7 2.65905 -0.02233 0.00000 -0.01747 -0.01744 2.64161 R8 2.64909 0.08472 0.00000 0.06533 0.06556 2.71465 R9 2.62040 0.01808 0.00000 0.01153 0.01134 2.63174 R10 2.05188 -0.00110 0.00000 -0.00094 -0.00094 2.05094 R11 2.65398 0.00107 0.00000 -0.00056 -0.00078 2.65320 R12 2.05106 0.00051 0.00000 0.00044 0.00044 2.05150 R13 2.65243 0.00086 0.00000 0.00106 0.00102 2.65345 R14 2.56880 -0.01692 0.00000 -0.01168 -0.01168 2.55712 R15 2.62847 0.13200 0.00000 0.09921 0.09939 2.72787 R16 2.04843 -0.00425 0.00000 -0.00364 -0.00364 2.04479 R17 2.05098 0.04058 0.00000 0.03483 0.03483 2.08581 R18 2.44267 0.85491 0.00000 0.20573 0.20573 2.64840 R19 2.68615 0.00911 0.00000 0.00714 0.00714 2.69329 R20 2.06209 -0.00136 0.00000 -0.00118 -0.00118 2.06091 R21 2.07375 -0.00041 0.00000 -0.00036 -0.00036 2.07340 R22 2.07375 -0.00048 0.00000 -0.00042 -0.00042 2.07333 A1 1.89564 -0.00151 0.00000 -0.00185 -0.00185 1.89378 A2 1.93990 0.00196 0.00000 0.00236 0.00236 1.94226 A3 1.93990 -0.00107 0.00000 -0.00123 -0.00123 1.93867 A4 1.90741 -0.00041 0.00000 -0.00052 -0.00052 1.90688 A5 1.90741 0.00058 0.00000 0.00055 0.00054 1.90795 A6 1.87324 0.00047 0.00000 0.00073 0.00073 1.87396 A7 2.07343 0.00822 0.00000 0.00822 0.00822 2.08165 A8 2.09871 0.01430 0.00000 0.01431 0.01431 2.11302 A9 2.11105 -0.02252 0.00000 -0.02253 -0.02253 2.08852 A10 2.15168 -0.00340 0.00000 -0.00371 -0.00384 2.14784 A11 2.06779 -0.01942 0.00000 -0.01974 -0.01987 2.04793 A12 2.06371 0.02282 0.00000 0.02344 0.02371 2.08741 A13 2.11128 0.00996 0.00000 0.00669 0.00651 2.11779 A14 2.09984 -0.00631 0.00000 -0.00490 -0.00482 2.09502 A15 2.07207 -0.00365 0.00000 -0.00179 -0.00171 2.07036 A16 2.09551 0.01571 0.00000 0.01138 0.01094 2.10645 A17 2.11983 -0.00762 0.00000 -0.00542 -0.00521 2.11462 A18 2.06785 -0.00808 0.00000 -0.00596 -0.00575 2.06210 A19 2.08997 0.00015 0.00000 -0.00181 -0.00210 2.08788 A20 2.01810 -0.00286 0.00000 -0.00188 -0.00173 2.01636 A21 2.17512 0.00271 0.00000 0.00369 0.00383 2.17895 A22 2.08481 0.01618 0.00000 0.01937 0.01951 2.10432 A23 2.11126 -0.01375 0.00000 -0.01630 -0.01637 2.09489 A24 2.08711 -0.00244 0.00000 -0.00308 -0.00315 2.08396 A25 2.12109 -0.06482 0.00000 -0.05907 -0.05870 2.06239 A26 1.62704 0.01018 0.00000 0.00418 0.00319 1.63023 A27 2.27679 -0.07692 0.00000 -0.08553 -0.08486 2.19192 A28 1.89543 -0.00256 0.00000 -0.00718 -0.00791 1.88751 A29 1.62532 0.12684 0.00000 0.13335 0.13261 1.75793 A30 1.90241 0.00838 0.00000 0.01487 0.01317 1.91558 A31 2.06900 0.00567 0.00000 0.00567 0.00567 2.07467 A32 1.84657 -0.00043 0.00000 -0.00058 -0.00058 1.84599 A33 1.94543 -0.00123 0.00000 -0.00140 -0.00141 1.94402 A34 1.94543 -0.00083 0.00000 -0.00092 -0.00092 1.94450 A35 1.90872 -0.00001 0.00000 -0.00010 -0.00010 1.90863 A36 1.90872 0.00007 0.00000 0.00002 0.00002 1.90875 A37 1.90773 0.00235 0.00000 0.00288 0.00288 1.91061 D1 3.14159 0.00007 0.00000 0.00016 0.00017 -3.14143 D2 0.00000 -0.00047 0.00000 -0.00071 -0.00072 -0.00072 D3 -1.04262 -0.00021 0.00000 -0.00023 -0.00022 -1.04285 D4 2.09897 -0.00074 0.00000 -0.00110 -0.00111 2.09786 D5 1.04262 0.00098 0.00000 0.00144 0.00144 1.04407 D6 -2.09897 0.00045 0.00000 0.00056 0.00056 -2.09841 D7 0.00000 -0.00330 0.00000 -0.00473 -0.00472 -0.00472 D8 3.14159 -0.00118 0.00000 -0.00259 -0.00258 3.13901 D9 3.14159 -0.00276 0.00000 -0.00384 -0.00385 3.13774 D10 0.00000 -0.00064 0.00000 -0.00170 -0.00171 -0.00171 D11 3.14159 0.00848 0.00000 0.00973 0.01018 -3.13141 D12 0.00000 0.00321 0.00000 0.00360 0.00383 0.00383 D13 0.00000 0.00636 0.00000 0.00759 0.00799 0.00799 D14 3.14159 0.00109 0.00000 0.00146 0.00164 -3.13995 D15 3.14159 -0.01400 0.00000 -0.01962 -0.01937 3.12222 D16 1.14907 0.00387 0.00000 0.00614 0.00632 1.15539 D17 -0.91841 0.02229 0.00000 0.02591 0.02621 -0.89220 D18 0.00000 -0.01199 0.00000 -0.01759 -0.01730 -0.01730 D19 -1.99252 0.00588 0.00000 0.00817 0.00838 -1.98414 D20 2.22318 0.02431 0.00000 0.02794 0.02828 2.25146 D21 0.00000 0.00113 0.00000 0.00306 0.00311 0.00311 D22 3.14159 -0.00272 0.00000 -0.00302 -0.00312 3.13847 D23 3.14159 0.00632 0.00000 0.00909 0.00938 -3.13222 D24 0.00000 0.00248 0.00000 0.00301 0.00314 0.00314 D25 0.00000 -0.00331 0.00000 -0.00417 -0.00433 -0.00433 D26 3.14159 -0.00127 0.00000 -0.00271 -0.00282 3.13877 D27 3.14159 0.00042 0.00000 0.00173 0.00172 -3.13987 D28 0.00000 0.00246 0.00000 0.00319 0.00323 0.00323 D29 0.00000 -0.00213 0.00000 -0.00552 -0.00556 -0.00556 D30 3.14159 0.00237 0.00000 -0.00016 -0.00004 3.14155 D31 3.14159 -0.00437 0.00000 -0.00712 -0.00721 3.13438 D32 0.00000 0.00014 0.00000 -0.00176 -0.00170 -0.00170 D33 3.14159 -0.00029 0.00000 0.00046 0.00044 -3.14116 D34 0.00000 0.00186 0.00000 0.00200 0.00203 0.00203 D35 0.00000 0.00995 0.00000 0.01666 0.01622 0.01622 D36 1.85048 -0.01296 0.00000 -0.01434 -0.01451 1.83597 D37 -2.49108 0.04403 0.00000 0.05122 0.05258 -2.43850 D38 3.14159 0.00551 0.00000 0.01137 0.01074 -3.13085 D39 -1.29111 -0.01741 0.00000 -0.01963 -0.01999 -1.31111 D40 0.65051 0.03958 0.00000 0.04593 0.04710 0.69761 D41 3.14159 0.00022 0.00000 0.00032 0.00032 -3.14127 D42 -1.06843 -0.00071 0.00000 -0.00090 -0.00090 -1.06934 D43 1.06843 0.00084 0.00000 0.00114 0.00114 1.06957 Item Value Threshold Converged? Maximum Force 0.854915 0.000450 NO RMS Force 0.088193 0.000300 NO Maximum Displacement 0.375985 0.001800 NO RMS Displacement 0.051151 0.001200 NO Predicted change in Energy=-1.793239D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008917 -0.007841 -0.018118 2 6 0 0.004316 -0.008042 1.501993 3 6 0 1.304125 0.004436 2.235724 4 6 0 2.544113 0.010946 1.590387 5 6 0 3.735784 0.010468 2.311087 6 6 0 3.724185 -0.000375 3.715011 7 6 0 2.497917 -0.005560 4.399015 8 6 0 1.251317 0.007068 3.671283 9 1 0 0.813029 -1.004645 3.722616 10 17 0 0.499001 0.889688 4.458130 11 1 0 2.481388 -0.013955 5.480911 12 8 0 4.940380 -0.003214 4.308246 13 6 0 5.011682 -0.014634 5.731643 14 1 0 6.074742 -0.014550 5.975118 15 1 0 4.539744 0.877012 6.163013 16 1 0 4.542988 -0.914598 6.148955 17 1 0 4.697180 0.012636 1.806852 18 1 0 2.592244 0.010553 0.506144 19 8 0 -1.044332 -0.017311 2.129460 20 1 0 -1.024476 -0.017613 -0.367498 21 1 0 0.516360 0.879894 -0.414540 22 1 0 0.533070 -0.887409 -0.411061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520117 0.000000 3 C 2.599523 1.492656 0.000000 4 C 3.002475 2.541405 1.397881 0.000000 5 C 4.394891 3.818223 2.432833 1.392655 0.000000 6 C 5.266832 4.328387 2.836371 2.430375 1.404014 7 C 5.070127 3.822406 2.470843 2.809056 2.427348 8 C 3.893001 2.502211 1.436532 2.449788 2.832441 9 H 3.953898 2.564840 1.862866 2.928221 3.400789 10 Cl 4.591573 3.128799 2.524081 3.630237 3.982410 11 H 6.029301 4.686973 3.452177 3.891110 3.409090 12 O 6.560241 5.678011 4.185421 3.623403 2.332356 13 C 7.621513 6.554670 5.095860 4.820742 3.650856 14 H 8.527201 7.540489 6.061535 5.629553 4.347008 15 H 7.714774 6.563424 5.162772 5.063746 4.029216 16 H 7.707970 6.558632 5.162192 5.062873 4.029462 17 H 5.030979 4.702802 3.420062 2.163923 1.085606 18 H 2.636051 2.772982 2.156557 1.085311 2.136704 19 O 2.391968 1.222073 2.350961 3.628819 4.783645 20 H 1.090900 2.133893 3.492798 4.070498 5.462204 21 H 1.096687 2.173411 2.900155 2.981037 4.306928 22 H 1.096713 2.170862 2.897480 2.976093 4.298098 6 7 8 9 10 6 C 0.000000 7 C 1.404145 0.000000 8 C 2.473266 1.443525 0.000000 9 H 3.079520 2.072326 1.103764 0.000000 10 Cl 3.427280 2.191033 1.401473 2.056233 0.000000 11 H 2.159429 1.082055 2.188212 2.618491 2.406763 12 O 1.353169 2.444150 3.743663 4.287290 4.532724 13 C 2.392626 2.845171 4.287878 4.758676 4.775345 14 H 3.260891 3.908691 5.345424 5.808587 5.848742 15 H 2.725373 2.838958 4.216548 4.835760 4.385703 16 H 2.725863 2.840943 4.221780 4.450598 4.740060 17 H 2.141953 3.399471 3.917922 4.448781 5.042143 18 H 3.402681 3.894048 3.437470 3.813388 4.557712 19 O 5.025237 4.206964 2.765468 2.638705 2.937215 20 H 6.262344 5.926807 4.635903 4.591263 5.141096 21 H 5.302660 5.280238 4.242161 4.555827 4.872711 22 H 5.290984 5.270210 4.240460 4.144805 5.183461 11 12 13 14 15 11 H 0.000000 12 O 2.724316 0.000000 13 C 2.542687 1.425228 0.000000 14 H 3.627180 2.016276 1.090586 0.000000 15 H 2.344337 2.091762 1.097195 1.785051 0.000000 16 H 2.346835 2.092069 1.097159 1.785099 1.791668 17 H 4.290589 2.513239 3.937466 4.390087 4.443880 18 H 4.976063 4.468771 5.758486 6.483680 6.045137 19 O 4.864457 6.368993 7.046349 8.091373 6.946313 20 H 6.818724 7.579069 8.581068 9.519858 8.626035 21 H 6.278268 6.531197 7.667050 8.516065 7.710501 22 H 6.266914 6.517518 7.651962 8.500312 7.898422 16 17 18 19 20 16 H 0.000000 17 H 4.442679 0.000000 18 H 6.041741 2.474390 0.000000 19 O 6.941153 5.750646 3.982538 0.000000 20 H 8.617738 6.120953 3.720847 2.497037 0.000000 21 H 7.906542 4.813105 2.431605 3.116516 1.783790 22 H 7.688563 4.803024 2.426478 3.114405 1.784486 21 22 21 H 0.000000 22 H 1.767385 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.420188 1.439828 -0.073276 2 6 0 2.522562 0.231324 0.137780 3 6 0 1.041050 0.403355 0.078208 4 6 0 0.425344 1.635625 -0.159461 5 6 0 -0.961504 1.757395 -0.195709 6 6 0 -1.784714 0.638895 0.010541 7 6 0 -1.202967 -0.616303 0.250685 8 6 0 0.232403 -0.766634 0.280297 9 1 0 0.544433 -0.880984 1.332845 10 17 0 0.380709 -1.986819 -0.392964 11 1 0 -1.831240 -1.482655 0.410533 12 8 0 -3.115754 0.876472 -0.043830 13 6 0 -4.017266 -0.209134 0.156190 14 1 0 -5.017589 0.216270 0.068082 15 1 0 -3.883848 -0.985803 -0.607238 16 1 0 -3.896604 -0.651533 1.152925 17 1 0 -1.436603 2.716409 -0.377684 18 1 0 1.029472 2.523803 -0.314607 19 8 0 2.994773 -0.874942 0.353782 20 1 0 4.459318 1.117436 0.006312 21 1 0 3.255812 1.890395 -1.059528 22 1 0 3.222067 2.214231 0.677609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5844367 0.5508194 0.4195545 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 800.6553780462 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 5.11D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.005760 0.002326 -0.012887 Ang= 1.64 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.149100437 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0048 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 0.002941164 0.002580635 0.003261813 2 6 -0.014813428 -0.001231964 -0.017474328 3 6 0.022860481 0.010205347 -0.051339546 4 6 -0.020999320 -0.003663157 -0.004206951 5 6 -0.000092338 0.002133078 0.002563112 6 6 0.013252925 -0.001303923 0.027273249 7 6 0.074677567 -0.033387730 -0.016991456 8 6 0.205115890 -0.248225376 -0.173114051 9 1 0.004227296 -0.027137552 -0.000432872 10 17 -0.280499863 0.304230128 0.233358512 11 1 -0.003429758 -0.001666129 -0.001018187 12 8 -0.013080972 0.002670218 -0.013694982 13 6 0.001199179 -0.000308506 0.010035128 14 1 -0.000879911 0.000026290 -0.000751195 15 1 0.000780147 0.000453082 -0.001429253 16 1 0.000661199 -0.000525282 -0.001405093 17 1 0.000627662 -0.000329208 -0.000509126 18 1 -0.000688953 -0.001631063 0.000597943 19 8 0.008935736 -0.002605543 0.004875344 20 1 0.000351231 0.000093441 0.000629227 21 1 -0.000718558 0.000277694 -0.000594913 22 1 -0.000427376 -0.000654479 0.000367625 ------------------------------------------------------------------- Cartesian Forces: Max 0.304230128 RMS 0.075167529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.473187916 RMS 0.048438945 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.76D-01 DEPred=-1.79D-01 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4067D-01 Trust test= 9.82D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08426063 RMS(Int)= 0.01847128 Iteration 2 RMS(Cart)= 0.02284519 RMS(Int)= 0.00255910 Iteration 3 RMS(Cart)= 0.00070949 RMS(Int)= 0.00252363 Iteration 4 RMS(Cart)= 0.00000502 RMS(Int)= 0.00252363 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00252363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87261 -0.00365 -0.00698 0.00000 -0.00698 2.86562 R2 2.06150 -0.00054 -0.00159 0.00000 -0.00159 2.05991 R3 2.07244 0.00011 0.00015 0.00000 0.00015 2.07259 R4 2.07249 0.00019 0.00025 0.00000 0.00025 2.07273 R5 2.82071 0.00765 0.00138 0.00000 0.00138 2.82209 R6 2.30938 -0.00515 -0.00581 0.00000 -0.00581 2.30357 R7 2.64161 -0.01571 -0.03488 0.00000 -0.03477 2.60684 R8 2.71465 0.05495 0.13111 0.00000 0.13217 2.84682 R9 2.63174 0.01058 0.02268 0.00000 0.02179 2.65353 R10 2.05094 -0.00063 -0.00189 0.00000 -0.00189 2.04906 R11 2.65320 0.00701 -0.00156 0.00000 -0.00259 2.65061 R12 2.05150 0.00079 0.00088 0.00000 0.00088 2.05238 R13 2.65345 -0.01018 0.00204 0.00000 0.00186 2.65531 R14 2.55712 -0.01336 -0.02336 0.00000 -0.02336 2.53376 R15 2.72787 0.05545 0.19879 0.00000 0.19957 2.92743 R16 2.04479 -0.00095 -0.00728 0.00000 -0.00728 2.03751 R17 2.08581 0.02318 0.06966 0.00000 0.06966 2.15547 R18 2.64840 0.47319 0.41147 0.00000 0.41147 3.05987 R19 2.69329 0.00654 0.01428 0.00000 0.01428 2.70757 R20 2.06091 -0.00103 -0.00236 0.00000 -0.00236 2.05855 R21 2.07340 -0.00052 -0.00071 0.00000 -0.00071 2.07269 R22 2.07333 -0.00039 -0.00085 0.00000 -0.00085 2.07248 A1 1.89378 -0.00103 -0.00371 0.00000 -0.00371 1.89007 A2 1.94226 0.00130 0.00472 0.00000 0.00473 1.94698 A3 1.93867 -0.00061 -0.00246 0.00000 -0.00246 1.93620 A4 1.90688 -0.00033 -0.00105 0.00000 -0.00104 1.90585 A5 1.90795 0.00024 0.00109 0.00000 0.00108 1.90903 A6 1.87396 0.00045 0.00145 0.00000 0.00145 1.87541 A7 2.08165 0.00391 0.01645 0.00000 0.01645 2.09810 A8 2.11302 0.00815 0.02862 0.00000 0.02862 2.14164 A9 2.08852 -0.01206 -0.04507 0.00000 -0.04507 2.04345 A10 2.14784 -0.00400 -0.00768 0.00000 -0.00819 2.13966 A11 2.04793 -0.00310 -0.03973 0.00000 -0.04020 2.00773 A12 2.08741 0.00710 0.04741 0.00000 0.04837 2.13578 A13 2.11779 0.00331 0.01303 0.00000 0.01183 2.12962 A14 2.09502 -0.00232 -0.00964 0.00000 -0.00908 2.08594 A15 2.07036 -0.00100 -0.00342 0.00000 -0.00292 2.06744 A16 2.10645 0.01016 0.02188 0.00000 0.01948 2.12592 A17 2.11462 -0.00524 -0.01042 0.00000 -0.00927 2.10535 A18 2.06210 -0.00493 -0.01150 0.00000 -0.01035 2.05175 A19 2.08788 -0.00372 -0.00419 0.00000 -0.00587 2.08200 A20 2.01636 -0.00189 -0.00347 0.00000 -0.00263 2.01373 A21 2.17895 0.00561 0.00766 0.00000 0.00850 2.18744 A22 2.10432 0.01226 0.03901 0.00000 0.03911 2.14343 A23 2.09489 -0.00264 -0.03274 0.00000 -0.03286 2.06203 A24 2.08396 -0.00964 -0.00630 0.00000 -0.00637 2.07759 A25 2.06239 -0.02920 -0.11741 0.00000 -0.11397 1.94842 A26 1.63023 0.00663 0.00638 0.00000 0.00079 1.63102 A27 2.19192 -0.03381 -0.16973 0.00000 -0.16291 2.02901 A28 1.88751 -0.00871 -0.01582 0.00000 -0.02203 1.86549 A29 1.75793 0.05917 0.26521 0.00000 0.25752 2.01545 A30 1.91558 0.00176 0.02634 0.00000 0.01374 1.92932 A31 2.07467 0.00355 0.01135 0.00000 0.01135 2.08602 A32 1.84599 -0.00062 -0.00117 0.00000 -0.00117 1.84482 A33 1.94402 -0.00126 -0.00281 0.00000 -0.00281 1.94121 A34 1.94450 -0.00129 -0.00185 0.00000 -0.00185 1.94265 A35 1.90863 0.00044 -0.00020 0.00000 -0.00020 1.90842 A36 1.90875 0.00050 0.00005 0.00000 0.00005 1.90879 A37 1.91061 0.00218 0.00575 0.00000 0.00575 1.91636 D1 -3.14143 -0.00027 0.00033 0.00000 0.00036 -3.14106 D2 -0.00072 -0.00002 -0.00143 0.00000 -0.00145 -0.00216 D3 -1.04285 -0.00055 -0.00045 0.00000 -0.00043 -1.04328 D4 2.09786 -0.00030 -0.00221 0.00000 -0.00224 2.09562 D5 1.04407 0.00047 0.00288 0.00000 0.00290 1.04696 D6 -2.09841 0.00072 0.00112 0.00000 0.00109 -2.09732 D7 -0.00472 -0.00337 -0.00944 0.00000 -0.00955 -0.01427 D8 3.13901 -0.00112 -0.00516 0.00000 -0.00499 3.13403 D9 3.13774 -0.00362 -0.00770 0.00000 -0.00787 3.12987 D10 -0.00171 -0.00138 -0.00342 0.00000 -0.00331 -0.00502 D11 -3.13141 0.00660 0.02036 0.00000 0.02377 -3.10764 D12 0.00383 0.00297 0.00766 0.00000 0.00933 0.01317 D13 0.00799 0.00429 0.01598 0.00000 0.01877 0.02676 D14 -3.13995 0.00067 0.00328 0.00000 0.00433 -3.13562 D15 3.12222 -0.00918 -0.03874 0.00000 -0.03805 3.08417 D16 1.15539 0.00543 0.01264 0.00000 0.01432 1.16971 D17 -0.89220 0.01235 0.05242 0.00000 0.05579 -0.83641 D18 -0.01730 -0.00700 -0.03460 0.00000 -0.03343 -0.05073 D19 -1.98414 0.00761 0.01677 0.00000 0.01894 -1.96520 D20 2.25146 0.01453 0.05655 0.00000 0.06041 2.31187 D21 0.00311 0.00090 0.00623 0.00000 0.00624 0.00935 D22 3.13847 -0.00144 -0.00624 0.00000 -0.00707 3.13140 D23 -3.13222 0.00448 0.01875 0.00000 0.02055 -3.11166 D24 0.00314 0.00214 0.00628 0.00000 0.00724 0.01038 D25 -0.00433 -0.00270 -0.00866 0.00000 -0.00973 -0.01405 D26 3.13877 -0.00055 -0.00564 0.00000 -0.00604 3.13273 D27 -3.13987 -0.00043 0.00345 0.00000 0.00319 -3.13668 D28 0.00323 0.00172 0.00646 0.00000 0.00688 0.01011 D29 -0.00556 -0.00071 -0.01112 0.00000 -0.01075 -0.01631 D30 3.14155 0.00324 -0.00008 0.00000 0.00150 -3.14014 D31 3.13438 -0.00309 -0.01443 0.00000 -0.01485 3.11953 D32 -0.00170 0.00087 -0.00340 0.00000 -0.00260 -0.00429 D33 -3.14116 -0.00080 0.00087 0.00000 0.00049 -3.14067 D34 0.00203 0.00148 0.00406 0.00000 0.00445 0.00648 D35 0.01622 0.00530 0.03244 0.00000 0.02982 0.04604 D36 1.83597 -0.00594 -0.02902 0.00000 -0.02994 1.80602 D37 -2.43850 0.01952 0.10516 0.00000 0.11548 -2.32301 D38 -3.13085 0.00140 0.02148 0.00000 0.01738 -3.11347 D39 -1.31111 -0.00985 -0.03999 0.00000 -0.04238 -1.35349 D40 0.69761 0.01561 0.09420 0.00000 0.10305 0.80066 D41 -3.14127 0.00000 0.00064 0.00000 0.00064 -3.14063 D42 -1.06934 -0.00052 -0.00181 0.00000 -0.00180 -1.07114 D43 1.06957 0.00046 0.00228 0.00000 0.00228 1.07185 Item Value Threshold Converged? Maximum Force 0.473188 0.000450 NO RMS Force 0.048439 0.000300 NO Maximum Displacement 0.774470 0.001800 NO RMS Displacement 0.103423 0.001200 NO Predicted change in Energy=-3.358059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026256 -0.023606 -0.043872 2 6 0 0.016040 -0.021283 1.472515 3 6 0 1.300923 0.018004 2.232607 4 6 0 2.532028 0.036721 1.610517 5 6 0 3.733523 0.033251 2.337250 6 6 0 3.749306 -0.000640 3.739394 7 6 0 2.531632 -0.014834 4.440435 8 6 0 1.154637 0.026605 3.731935 9 1 0 0.732630 -1.032540 3.765812 10 17 0 0.089170 1.082512 4.341594 11 1 0 2.565294 -0.039537 5.517828 12 8 0 4.967109 -0.010626 4.300303 13 6 0 5.086676 -0.045977 5.727651 14 1 0 6.156302 -0.046566 5.933935 15 1 0 4.628657 0.838724 6.186492 16 1 0 4.635723 -0.955362 6.142907 17 1 0 4.690643 0.038760 1.823987 18 1 0 2.583329 0.035112 0.527419 19 8 0 -1.013728 -0.047825 2.124306 20 1 0 -1.005951 -0.054166 -0.392930 21 1 0 0.516194 0.871965 -0.444879 22 1 0 0.567285 -0.895736 -0.430837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516423 0.000000 3 C 2.609380 1.493388 0.000000 4 C 3.003254 2.520437 1.379480 0.000000 5 C 4.406450 3.817122 2.434897 1.404188 0.000000 6 C 5.307987 4.367659 2.874950 2.452607 1.402643 7 C 5.136730 3.890604 2.527890 2.830387 2.422858 8 C 3.941127 2.530548 1.506472 2.529372 2.931867 9 H 4.003824 2.606790 1.943533 3.004405 3.490281 10 Cl 4.523248 3.074952 2.655062 3.810514 4.289482 11 H 6.113875 4.781588 3.520600 3.908196 3.389120 12 O 6.579062 5.701718 4.209170 3.628610 2.318888 13 C 7.675860 6.619528 5.152801 4.846015 3.651318 14 H 8.562253 7.589976 6.105629 5.642184 4.337323 15 H 7.793789 6.651122 5.232648 5.096922 4.033202 16 H 7.771203 6.635250 5.230562 5.094342 4.034148 17 H 5.024868 4.688183 3.414324 2.169146 1.086070 18 H 2.620771 2.736304 2.133664 1.084314 2.144397 19 O 2.404818 1.218999 2.318118 3.583784 4.752716 20 H 1.090058 2.127306 3.495758 4.066861 5.470296 21 H 1.096765 2.173579 2.917872 2.997644 4.335307 22 H 1.096843 2.165938 2.909824 2.982753 4.307016 6 7 8 9 10 6 C 0.000000 7 C 1.405130 0.000000 8 C 2.594823 1.549131 0.000000 9 H 3.188393 2.174224 1.140625 0.000000 10 Cl 3.864255 2.679470 1.619211 2.284516 0.000000 11 H 2.136873 1.078202 2.276784 2.722916 2.962045 12 O 1.340807 2.439509 3.854786 4.388713 4.999095 13 C 2.396619 2.861144 4.410112 4.876457 5.307515 14 H 3.257568 3.920431 5.465420 5.923607 6.373418 15 H 2.732413 2.859159 4.330497 4.953821 4.906121 16 H 2.733881 2.865345 4.346839 4.570631 5.298000 17 H 2.134585 3.392639 4.017929 4.536986 5.348021 18 H 3.417245 3.913676 3.508583 3.879711 4.676089 19 O 5.029635 4.234987 2.700336 2.591133 2.722207 20 H 6.300114 5.989780 4.657164 4.612485 4.990696 21 H 5.359346 5.358609 4.309061 4.626435 4.810094 22 H 5.321398 5.325780 4.303994 4.202133 5.188271 11 12 13 14 15 11 H 0.000000 12 O 2.692938 0.000000 13 C 2.530106 1.432783 0.000000 14 H 3.615043 2.020946 1.089336 0.000000 15 H 2.340069 2.096104 1.096819 1.783598 0.000000 16 H 2.348645 2.097030 1.096712 1.783743 1.794629 17 H 4.262359 2.492191 3.924617 4.364299 4.435677 18 H 4.991000 4.463088 5.771979 6.480990 6.070772 19 O 4.932084 6.364492 7.085127 8.119274 7.008839 20 H 6.905872 7.596432 8.636069 9.556524 8.708321 21 H 6.370519 6.565544 7.735118 8.564098 7.803110 22 H 6.333382 6.521162 7.685959 8.512845 7.955635 16 17 18 19 20 16 H 0.000000 17 H 4.432196 0.000000 18 H 6.060286 2.474243 0.000000 19 O 6.992072 5.712928 3.936464 0.000000 20 H 8.680888 6.113473 3.706473 2.517257 0.000000 21 H 7.981765 4.823693 2.432844 3.128480 1.782511 22 H 7.731097 4.791618 2.418505 3.122068 1.784587 21 22 21 H 0.000000 22 H 1.768496 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.287233 1.661557 -0.067222 2 6 0 2.453652 0.418953 0.178981 3 6 0 0.964781 0.481265 0.081068 4 6 0 0.287619 1.646259 -0.214240 5 6 0 -1.114654 1.700134 -0.263945 6 6 0 -1.907442 0.572442 -0.004707 7 6 0 -1.285158 -0.650689 0.297128 8 6 0 0.253944 -0.821910 0.337781 9 1 0 0.555327 -0.849020 1.437536 10 17 0 0.831330 -2.118401 -0.441695 11 1 0 -1.912187 -1.505908 0.491944 12 8 0 -3.231365 0.771710 -0.077391 13 6 0 -4.124448 -0.320441 0.172566 14 1 0 -5.128004 0.086365 0.054090 15 1 0 -3.973096 -1.130698 -0.551028 16 1 0 -4.006492 -0.706268 1.192370 17 1 0 -1.624924 2.631953 -0.489528 18 1 0 0.846444 2.557445 -0.396422 19 8 0 2.946760 -0.660368 0.458033 20 1 0 4.338083 1.397981 0.053066 21 1 0 3.128565 2.059683 -1.076783 22 1 0 3.027337 2.455117 0.643962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4566867 0.5300093 0.4015049 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 780.9252727247 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 0.009079 0.006053 -0.032965 Ang= 3.98 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.267036139 A.U. after 17 cycles NFock= 17 Conv=0.84D-08 -V/T= 2.0061 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 0.001620972 0.001576500 0.003136645 2 6 -0.011467558 0.000173182 -0.012028623 3 6 0.004833328 0.011023134 -0.002370136 4 6 -0.002053690 -0.004374182 -0.000346282 5 6 -0.005381451 0.001242039 -0.007254570 6 6 -0.008780700 -0.003587234 0.023252188 7 6 -0.009010224 0.000897206 -0.017936052 8 6 0.090957596 -0.074551764 -0.039790308 9 1 0.007699300 0.006665520 0.010410519 10 17 -0.054891957 0.065895384 0.050666112 11 1 -0.006804685 0.002220188 0.004541455 12 8 -0.005346833 -0.000064939 -0.005243693 13 6 0.000634138 0.000328404 0.006740628 14 1 -0.000109660 -0.000037989 -0.001100966 15 1 0.000285125 0.000183784 -0.001554443 16 1 0.000141858 -0.000281904 -0.001685882 17 1 0.000547227 0.000620089 -0.001036879 18 1 0.000441689 -0.000721736 -0.000252498 19 8 -0.002004858 -0.006900218 -0.008044801 20 1 -0.000205034 -0.000119981 -0.000137942 21 1 -0.000522814 0.000307927 0.000013952 22 1 -0.000581768 -0.000493409 0.000021577 ------------------------------------------------------------------- Cartesian Forces: Max 0.090957596 RMS 0.020387194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098167536 RMS 0.012164631 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00622 0.00867 0.01408 0.01746 Eigenvalues --- 0.02034 0.02059 0.02105 0.02122 0.02138 Eigenvalues --- 0.02166 0.02180 0.02230 0.05836 0.07080 Eigenvalues --- 0.07348 0.08170 0.09987 0.10059 0.10686 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.20979 Eigenvalues --- 0.22319 0.23599 0.24562 0.24960 0.25000 Eigenvalues --- 0.25000 0.25000 0.26253 0.30175 0.33130 Eigenvalues --- 0.33973 0.33973 0.34056 0.34056 0.34661 Eigenvalues --- 0.34673 0.35301 0.35352 0.35508 0.35699 Eigenvalues --- 0.41254 0.42237 0.43003 0.44394 0.44945 Eigenvalues --- 0.46350 0.48476 0.53045 0.93150 0.94508 RFO step: Lambda=-2.84110829D-02 EMin= 4.75396562D-03 Quartic linear search produced a step of 0.17548. Iteration 1 RMS(Cart)= 0.11182885 RMS(Int)= 0.00570070 Iteration 2 RMS(Cart)= 0.00740595 RMS(Int)= 0.00100880 Iteration 3 RMS(Cart)= 0.00003714 RMS(Int)= 0.00100851 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86562 -0.00303 -0.00123 -0.01074 -0.01197 2.85366 R2 2.05991 0.00024 -0.00028 0.00060 0.00032 2.06023 R3 2.07259 0.00001 0.00003 0.00003 0.00006 2.07264 R4 2.07273 0.00010 0.00004 0.00029 0.00033 2.07306 R5 2.82209 0.02014 0.00024 0.06234 0.06259 2.88468 R6 2.30357 -0.00246 -0.00102 -0.00310 -0.00412 2.29945 R7 2.60684 -0.00399 -0.00610 -0.00985 -0.01574 2.59110 R8 2.84682 0.01661 0.02319 0.05045 0.07378 2.92060 R9 2.65353 -0.00058 0.00382 0.00228 0.00617 2.65970 R10 2.04906 0.00027 -0.00033 0.00066 0.00033 2.04938 R11 2.65061 0.01053 -0.00045 0.02330 0.02269 2.67330 R12 2.05238 0.00098 0.00015 0.00286 0.00301 2.05539 R13 2.65531 -0.01887 0.00033 -0.04429 -0.04417 2.61114 R14 2.53376 -0.00519 -0.00410 -0.01172 -0.01582 2.51794 R15 2.92743 -0.02992 0.03502 -0.04756 -0.01260 2.91483 R16 2.03751 0.00427 -0.00128 0.01171 0.01043 2.04793 R17 2.15547 -0.00873 0.01222 -0.01995 -0.00772 2.14775 R18 3.05987 0.09817 0.07221 0.07746 0.14967 3.20953 R19 2.70757 0.00247 0.00251 0.00724 0.00975 2.71732 R20 2.05855 -0.00032 -0.00041 -0.00112 -0.00153 2.05702 R21 2.07269 -0.00062 -0.00012 -0.00191 -0.00204 2.07065 R22 2.07248 -0.00046 -0.00015 -0.00151 -0.00166 2.07083 A1 1.89007 -0.00012 -0.00065 -0.00246 -0.00312 1.88695 A2 1.94698 0.00012 0.00083 0.00214 0.00297 1.94995 A3 1.93620 -0.00001 -0.00043 0.00003 -0.00042 1.93579 A4 1.90585 -0.00019 -0.00018 -0.00212 -0.00230 1.90355 A5 1.90903 -0.00031 0.00019 -0.00335 -0.00317 1.90585 A6 1.87541 0.00050 0.00025 0.00563 0.00588 1.88129 A7 2.09810 -0.00642 0.00289 -0.02469 -0.02247 2.07562 A8 2.14164 -0.00599 0.00502 -0.02192 -0.01752 2.12411 A9 2.04345 0.01242 -0.00791 0.04676 0.03813 2.08158 A10 2.13966 -0.01326 -0.00144 -0.05734 -0.05938 2.08028 A11 2.00773 0.02811 -0.00705 0.10744 0.09936 2.10709 A12 2.13578 -0.01486 0.00849 -0.05049 -0.04224 2.09354 A13 2.12962 -0.00137 0.00208 0.00291 0.00515 2.13478 A14 2.08594 0.00112 -0.00159 0.00066 -0.00116 2.08477 A15 2.06744 0.00024 -0.00051 -0.00392 -0.00460 2.06285 A16 2.12592 0.00356 0.00342 0.02038 0.02364 2.14957 A17 2.10535 -0.00246 -0.00163 -0.01418 -0.01580 2.08955 A18 2.05175 -0.00110 -0.00182 -0.00645 -0.00823 2.04352 A19 2.08200 -0.00290 -0.00103 -0.01569 -0.01721 2.06480 A20 2.01373 -0.00036 -0.00046 0.00089 0.00062 2.01434 A21 2.18744 0.00326 0.00149 0.01473 0.01641 2.20385 A22 2.14343 0.00183 0.00686 0.00170 0.00817 2.15160 A23 2.06203 0.00619 -0.00577 0.03502 0.02936 2.09140 A24 2.07759 -0.00802 -0.00112 -0.03696 -0.03796 2.03963 A25 1.94842 0.01376 -0.02000 0.04062 0.02139 1.96982 A26 1.63102 0.00600 0.00014 0.07264 0.07269 1.70371 A27 2.02901 0.01278 -0.02859 0.04805 0.02015 2.04917 A28 1.86549 -0.00873 -0.00387 -0.07764 -0.08441 1.78108 A29 2.01545 -0.02419 0.04519 -0.08709 -0.04304 1.97241 A30 1.92932 0.00464 0.00241 0.02341 0.02004 1.94936 A31 2.08602 0.00175 0.00199 0.00855 0.01054 2.09656 A32 1.84482 -0.00110 -0.00021 -0.00705 -0.00730 1.83751 A33 1.94121 -0.00133 -0.00049 -0.00791 -0.00843 1.93277 A34 1.94265 -0.00174 -0.00032 -0.01026 -0.01063 1.93203 A35 1.90842 0.00108 -0.00004 0.00606 0.00599 1.91441 A36 1.90879 0.00109 0.00001 0.00582 0.00578 1.91457 A37 1.91636 0.00197 0.00101 0.01305 0.01403 1.93039 D1 -3.14106 -0.00116 0.00006 -0.03549 -0.03499 3.10713 D2 -0.00216 0.00103 -0.00025 0.03449 0.03381 0.03165 D3 -1.04328 -0.00140 -0.00008 -0.03840 -0.03805 -1.08132 D4 2.09562 0.00079 -0.00039 0.03158 0.03076 2.12638 D5 1.04696 -0.00069 0.00051 -0.02982 -0.02889 1.01808 D6 -2.09732 0.00150 0.00019 0.04015 0.03992 -2.05740 D7 -0.01427 -0.00447 -0.00168 -0.13027 -0.13194 -0.14621 D8 3.13403 -0.00193 -0.00088 -0.06648 -0.06608 3.06795 D9 3.12987 -0.00651 -0.00138 -0.19631 -0.19896 2.93091 D10 -0.00502 -0.00397 -0.00058 -0.13251 -0.13310 -0.13812 D11 -3.10764 0.00163 0.00417 0.06611 0.06727 -3.04037 D12 0.01317 0.00129 0.00164 0.04575 0.04467 0.05784 D13 0.02676 -0.00094 0.00329 -0.00173 0.00247 0.02923 D14 -3.13562 -0.00128 0.00076 -0.02209 -0.02014 3.12743 D15 3.08417 -0.00200 -0.00668 -0.07327 -0.08191 3.00226 D16 1.16971 0.00207 0.00251 -0.02876 -0.02717 1.14254 D17 -0.83641 -0.01049 0.00979 -0.11153 -0.10319 -0.93961 D18 -0.05073 0.00054 -0.00587 -0.00960 -0.01548 -0.06621 D19 -1.96520 0.00461 0.00332 0.03490 0.03926 -1.92593 D20 2.31187 -0.00795 0.01060 -0.04787 -0.03676 2.27511 D21 0.00935 0.00042 0.00109 0.01602 0.01639 0.02574 D22 3.13140 0.00025 -0.00124 0.00079 -0.00063 3.13077 D23 -3.11166 0.00075 0.00361 0.03612 0.03868 -3.07298 D24 0.01038 0.00058 0.00127 0.02090 0.02166 0.03204 D25 -0.01405 -0.00061 -0.00171 -0.01944 -0.02108 -0.03514 D26 3.13273 -0.00003 -0.00106 -0.00558 -0.00653 3.12620 D27 -3.13668 -0.00043 0.00056 -0.00457 -0.00438 -3.14106 D28 0.01011 0.00015 0.00121 0.00930 0.01017 0.02027 D29 -0.01631 0.00052 -0.00189 0.00739 0.00563 -0.01068 D30 -3.14014 0.00102 0.00026 0.02424 0.02482 -3.11531 D31 3.11953 -0.00013 -0.00261 -0.00802 -0.01074 3.10880 D32 -0.00429 0.00037 -0.00046 0.00883 0.00845 0.00416 D33 -3.14067 -0.00049 0.00009 -0.01000 -0.01011 3.13241 D34 0.00648 0.00015 0.00078 0.00493 0.00590 0.01238 D35 0.04604 -0.00022 0.00523 0.00739 0.01218 0.05822 D36 1.80602 0.00790 -0.00525 0.07016 0.06232 1.86835 D37 -2.32301 -0.00922 0.02027 -0.01837 0.00398 -2.31903 D38 -3.11347 -0.00058 0.00305 -0.00890 -0.00584 -3.11931 D39 -1.35349 0.00753 -0.00744 0.05387 0.04430 -1.30919 D40 0.80066 -0.00958 0.01808 -0.03466 -0.01404 0.78662 D41 -3.14063 -0.00014 0.00011 -0.00173 -0.00161 3.14094 D42 -1.07114 -0.00020 -0.00032 -0.00287 -0.00318 -1.07432 D43 1.07185 0.00015 0.00040 0.00098 0.00137 1.07322 Item Value Threshold Converged? Maximum Force 0.098168 0.000450 NO RMS Force 0.012165 0.000300 NO Maximum Displacement 0.452660 0.001800 NO RMS Displacement 0.111121 0.001200 NO Predicted change in Energy=-1.810116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083976 -0.002912 -0.097253 2 6 0 -0.033473 -0.071996 1.406678 3 6 0 1.231817 0.047161 2.252293 4 6 0 2.454312 0.039281 1.631410 5 6 0 3.663663 0.024889 2.351258 6 6 0 3.722763 -0.013113 3.764161 7 6 0 2.535221 0.005521 4.470308 8 6 0 1.150258 0.079400 3.795320 9 1 0 0.755668 -0.975541 3.947364 10 17 0 0.129168 1.239183 4.500218 11 1 0 2.552292 0.001974 5.553888 12 8 0 4.949028 -0.040571 4.284647 13 6 0 5.127018 -0.068841 5.711250 14 1 0 6.204368 -0.088201 5.865629 15 1 0 4.704040 0.830362 6.172956 16 1 0 4.676197 -0.970946 6.139993 17 1 0 4.610034 0.008835 1.815404 18 1 0 2.502147 0.003242 0.548579 19 8 0 -1.097803 -0.287363 1.955737 20 1 0 -0.910669 -0.141371 -0.521645 21 1 0 0.483889 0.962896 -0.429281 22 1 0 0.749762 -0.788933 -0.474541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510091 0.000000 3 C 2.615418 1.526507 0.000000 4 C 2.934033 2.500392 1.371150 0.000000 5 C 4.337066 3.817124 2.433961 1.407452 0.000000 6 C 5.305789 4.435144 2.914479 2.482003 1.414649 7 C 5.183752 3.998754 2.572972 2.840251 2.400860 8 C 4.036812 2.670159 1.545517 2.526790 2.899222 9 H 4.213799 2.809666 2.036149 3.046128 3.464802 10 Cl 4.762518 3.363872 2.773070 3.882797 4.311055 11 H 6.166685 4.887843 3.556153 3.923879 3.390060 12 O 6.547610 5.754043 4.237430 3.642753 2.322593 13 C 7.692550 6.720121 5.210607 4.878539 3.666024 14 H 8.545317 7.667671 6.148234 5.657542 4.338061 15 H 7.832934 6.780538 5.295407 5.129593 4.041849 16 H 7.805692 6.737461 5.292873 5.126856 4.046161 17 H 4.913614 4.662162 3.406566 2.163774 1.087665 18 H 2.502936 2.677940 2.125632 1.084487 2.144585 19 O 2.385850 1.216818 2.372125 3.581815 4.788058 20 H 1.090229 2.119603 3.510061 3.998922 5.404233 21 H 1.096795 2.170118 2.930667 2.997012 4.326918 22 H 1.097018 2.160195 2.892586 2.833100 4.139839 6 7 8 9 10 6 C 0.000000 7 C 1.381754 0.000000 8 C 2.574356 1.542463 0.000000 9 H 3.124658 2.098277 1.136539 0.000000 10 Cl 3.876074 2.704055 1.698412 2.367098 0.000000 11 H 2.138540 1.083720 2.250390 2.600830 2.917609 12 O 1.332436 2.421375 3.832034 4.309548 4.991522 13 C 2.401290 2.874522 4.416717 4.800219 5.306226 14 H 3.252717 3.926620 5.464275 5.844267 6.366660 15 H 2.734346 2.878046 4.341251 4.878954 4.888215 16 H 2.733324 2.885327 4.362679 4.492015 5.314980 17 H 2.141352 3.369477 3.986865 4.513357 5.366577 18 H 3.439497 3.921869 3.517773 3.944610 4.772214 19 O 5.155915 4.428059 2.927858 2.806335 3.210947 20 H 6.312945 6.067564 4.788773 4.841958 5.310960 21 H 5.387750 5.397268 4.367135 4.794416 4.949962 22 H 5.235191 5.317006 4.375627 4.425844 5.408014 11 12 13 14 15 11 H 0.000000 12 O 2.712402 0.000000 13 C 2.580502 1.437941 0.000000 14 H 3.666466 2.019320 1.088527 0.000000 15 H 2.387360 2.093861 1.095742 1.785831 0.000000 16 H 2.408540 2.093405 1.095835 1.786007 1.801825 17 H 4.267389 2.492894 3.930766 4.353808 4.435313 18 H 5.005561 4.466246 5.792091 6.479647 6.096399 19 O 5.133575 6.484511 7.273240 8.285446 7.259175 20 H 6.994623 7.579357 8.678013 9.561582 8.791297 21 H 6.403122 6.570048 7.767190 8.570565 7.836885 22 H 6.341656 6.390911 7.612024 8.392944 7.902382 16 17 18 19 20 16 H 0.000000 17 H 4.434684 0.000000 18 H 6.077783 2.459282 0.000000 19 O 7.163404 5.717239 3.876104 0.000000 20 H 8.733768 5.996876 3.579610 2.488726 0.000000 21 H 8.029356 4.793111 2.439366 3.123013 1.781216 22 H 7.694289 4.558726 2.178340 3.093755 1.782860 21 22 21 H 0.000000 22 H 1.772468 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.310064 1.664761 -0.178720 2 6 0 2.541109 0.421332 0.199390 3 6 0 1.022046 0.418328 0.048854 4 6 0 0.378052 1.589467 -0.257346 5 6 0 -1.025396 1.688934 -0.294239 6 6 0 -1.885993 0.607667 0.008193 7 6 0 -1.319385 -0.614640 0.315059 8 6 0 0.203085 -0.861680 0.330817 9 1 0 0.419705 -0.936923 1.443982 10 17 0 0.654716 -2.276250 -0.493575 11 1 0 -1.955809 -1.465893 0.526679 12 8 0 -3.189007 0.878261 -0.057520 13 6 0 -4.154597 -0.150638 0.219389 14 1 0 -5.125309 0.326746 0.098094 15 1 0 -4.057456 -0.976221 -0.494492 16 1 0 -4.048140 -0.515161 1.247320 17 1 0 -1.492399 2.641934 -0.532387 18 1 0 0.960215 2.485882 -0.440745 19 8 0 3.092900 -0.549502 0.682766 20 1 0 4.365344 1.487214 0.029752 21 1 0 3.190864 1.908333 -1.241464 22 1 0 2.967760 2.529097 0.403687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3474804 0.5199969 0.3914962 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.7875392979 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.011564 -0.002320 0.014289 Ang= 2.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.282729374 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0064 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 0.002398684 0.002708505 -0.000765323 2 6 -0.006238021 -0.003871400 0.003044085 3 6 -0.009021337 0.011388117 0.012633770 4 6 0.007138886 -0.004329614 0.001090696 5 6 -0.002119741 -0.000135352 -0.003353217 6 6 -0.001527792 -0.001416844 0.003634518 7 6 -0.022516601 0.007816612 -0.006395998 8 6 0.052655966 -0.050778657 -0.033964185 9 1 -0.000889699 0.011814647 0.003605437 10 17 -0.023194712 0.023888686 0.015587296 11 1 -0.003966468 0.001348703 0.000864929 12 8 0.001949941 -0.000804950 -0.002429383 13 6 -0.000617339 0.000044304 0.002211606 14 1 0.000123574 -0.000051573 -0.000338769 15 1 -0.000090711 -0.000137487 -0.000458412 16 1 -0.000048956 0.000183052 -0.000384240 17 1 0.000176903 0.000952654 -0.000141059 18 1 0.001703000 0.000654433 0.000866305 19 8 0.005572686 0.001106519 0.005660723 20 1 -0.000131833 -0.000245434 0.000266348 21 1 0.000079591 -0.000033772 -0.000184608 22 1 -0.001436021 -0.000101148 -0.001050518 ------------------------------------------------------------------- Cartesian Forces: Max 0.052655966 RMS 0.011856234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036725872 RMS 0.006229718 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.57D-02 DEPred=-1.81D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 8.4853D-01 1.3328D+00 Trust test= 8.67D-01 RLast= 4.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00653 0.00935 0.01408 0.01771 Eigenvalues --- 0.02046 0.02072 0.02118 0.02137 0.02147 Eigenvalues --- 0.02170 0.02209 0.02230 0.05800 0.07039 Eigenvalues --- 0.07378 0.08170 0.09893 0.10151 0.10771 Eigenvalues --- 0.15601 0.15988 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.20853 Eigenvalues --- 0.22229 0.23468 0.24187 0.24982 0.24994 Eigenvalues --- 0.24996 0.25158 0.30117 0.31244 0.33968 Eigenvalues --- 0.33973 0.34054 0.34056 0.34660 0.34672 Eigenvalues --- 0.35268 0.35306 0.35374 0.35499 0.37414 Eigenvalues --- 0.41035 0.42274 0.42482 0.44876 0.46152 Eigenvalues --- 0.46643 0.48480 0.52866 0.67418 0.93862 RFO step: Lambda=-1.16949354D-02 EMin= 4.75268646D-03 Quartic linear search produced a step of 0.08154. Iteration 1 RMS(Cart)= 0.08931209 RMS(Int)= 0.00310539 Iteration 2 RMS(Cart)= 0.00531290 RMS(Int)= 0.00058641 Iteration 3 RMS(Cart)= 0.00001554 RMS(Int)= 0.00058636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85366 0.00190 -0.00098 0.00316 0.00219 2.85584 R2 2.06023 0.00005 0.00003 0.00018 0.00020 2.06044 R3 2.07264 0.00005 0.00000 0.00018 0.00018 2.07283 R4 2.07306 -0.00044 0.00003 -0.00123 -0.00120 2.07186 R5 2.88468 -0.00403 0.00510 0.00372 0.00882 2.89350 R6 2.29945 -0.00252 -0.00034 -0.00407 -0.00441 2.29504 R7 2.59110 0.00529 -0.00128 0.00779 0.00660 2.59770 R8 2.92060 -0.02163 0.00602 -0.02776 -0.02161 2.89899 R9 2.65970 -0.00182 0.00050 0.00093 0.00140 2.66110 R10 2.04938 -0.00081 0.00003 -0.00234 -0.00231 2.04707 R11 2.67330 0.00335 0.00185 0.01553 0.01725 2.69055 R12 2.05539 0.00021 0.00025 0.00141 0.00165 2.05704 R13 2.61114 0.00047 -0.00360 -0.01054 -0.01424 2.59690 R14 2.51794 0.00068 -0.00129 -0.00351 -0.00480 2.51314 R15 2.91483 -0.02717 -0.00103 -0.05784 -0.05884 2.85599 R16 2.04793 0.00080 0.00085 0.00475 0.00560 2.05353 R17 2.14775 -0.01017 -0.00063 -0.02936 -0.02999 2.11775 R18 3.20953 0.03673 0.01220 0.07238 0.08459 3.29412 R19 2.71732 0.00094 0.00079 0.00530 0.00609 2.72341 R20 2.05702 0.00008 -0.00012 -0.00024 -0.00037 2.05665 R21 2.07065 -0.00027 -0.00017 -0.00136 -0.00153 2.06913 R22 2.07083 -0.00028 -0.00014 -0.00131 -0.00145 2.06938 A1 1.88695 -0.00106 -0.00025 -0.00978 -0.01002 1.87693 A2 1.94995 0.00029 0.00024 0.00428 0.00447 1.95442 A3 1.93579 0.00180 -0.00003 0.01179 0.01171 1.94750 A4 1.90355 0.00014 -0.00019 -0.00117 -0.00136 1.90219 A5 1.90585 -0.00094 -0.00026 -0.00968 -0.00991 1.89594 A6 1.88129 -0.00029 0.00048 0.00410 0.00448 1.88577 A7 2.07562 0.00579 -0.00183 0.01960 0.01695 2.09258 A8 2.12411 0.00592 -0.00143 0.02177 0.01953 2.14364 A9 2.08158 -0.01160 0.00311 -0.03693 -0.03463 2.04695 A10 2.08028 0.01798 -0.00484 0.05773 0.05223 2.13251 A11 2.10709 -0.01596 0.00810 -0.04000 -0.03222 2.07486 A12 2.09354 -0.00209 -0.00344 -0.02058 -0.02428 2.06926 A13 2.13478 -0.00434 0.00042 -0.01071 -0.01042 2.12436 A14 2.08477 0.00394 -0.00009 0.01701 0.01692 2.10170 A15 2.06285 0.00043 -0.00037 -0.00557 -0.00598 2.05687 A16 2.14957 -0.00155 0.00193 0.00982 0.01134 2.16091 A17 2.08955 0.00073 -0.00129 -0.00596 -0.00711 2.08244 A18 2.04352 0.00086 -0.00067 -0.00329 -0.00383 2.03968 A19 2.06480 -0.00212 -0.00140 -0.00936 -0.01114 2.05366 A20 2.01434 -0.00015 0.00005 -0.00235 -0.00212 2.01223 A21 2.20385 0.00227 0.00134 0.01154 0.01304 2.21689 A22 2.15160 -0.00179 0.00067 -0.01027 -0.00985 2.14175 A23 2.09140 0.00500 0.00239 0.03859 0.04109 2.13249 A24 2.03963 -0.00319 -0.00310 -0.02789 -0.03093 2.00871 A25 1.96982 0.01211 0.00174 0.04482 0.04604 2.01586 A26 1.70371 0.00267 0.00593 0.06786 0.07335 1.77706 A27 2.04917 -0.00572 0.00164 -0.03056 -0.02869 2.02048 A28 1.78108 0.00040 -0.00688 0.00070 -0.00884 1.77224 A29 1.97241 -0.00542 -0.00351 -0.03046 -0.03418 1.93823 A30 1.94936 -0.00261 0.00163 -0.03856 -0.03737 1.91199 A31 2.09656 -0.00214 0.00086 -0.00559 -0.00473 2.09183 A32 1.83751 -0.00034 -0.00060 -0.00383 -0.00445 1.83307 A33 1.93277 -0.00046 -0.00069 -0.00516 -0.00587 1.92691 A34 1.93203 -0.00032 -0.00087 -0.00489 -0.00577 1.92625 A35 1.91441 0.00044 0.00049 0.00445 0.00492 1.91933 A36 1.91457 0.00036 0.00047 0.00384 0.00429 1.91886 A37 1.93039 0.00030 0.00114 0.00532 0.00645 1.93684 D1 3.10713 0.00092 -0.00285 0.06043 0.05804 -3.11802 D2 0.03165 -0.00046 0.00276 -0.01675 -0.01447 0.01718 D3 -1.08132 0.00059 -0.00310 0.05524 0.05256 -1.02876 D4 2.12638 -0.00079 0.00251 -0.02195 -0.01995 2.10643 D5 1.01808 0.00166 -0.00236 0.07140 0.06956 1.08764 D6 -2.05740 0.00028 0.00326 -0.00579 -0.00295 -2.06035 D7 -0.14621 -0.00252 -0.01076 -0.14433 -0.15470 -0.30091 D8 3.06795 -0.00132 -0.00539 -0.09838 -0.10268 2.96528 D9 2.93091 -0.00052 -0.01622 -0.06686 -0.08418 2.84673 D10 -0.13812 0.00068 -0.01085 -0.02091 -0.03215 -0.17027 D11 -3.04037 -0.00005 0.00549 0.00845 0.01490 -3.02547 D12 0.05784 0.00071 0.00364 0.02865 0.03318 0.09101 D13 0.02923 -0.00184 0.00020 -0.03800 -0.03732 -0.00809 D14 3.12743 -0.00108 -0.00164 -0.01780 -0.01904 3.10839 D15 3.00226 0.00277 -0.00668 0.02019 0.01575 3.01801 D16 1.14254 -0.00217 -0.00222 -0.02501 -0.02769 1.11485 D17 -0.93961 0.00174 -0.00841 -0.01018 -0.01767 -0.95728 D18 -0.06621 0.00315 -0.00126 0.06325 0.06267 -0.00354 D19 -1.92593 -0.00178 0.00320 0.01806 0.01922 -1.90671 D20 2.27511 0.00213 -0.00300 0.03289 0.02924 2.30435 D21 0.02574 -0.00049 0.00134 0.00340 0.00542 0.03116 D22 3.13077 0.00072 -0.00005 0.02262 0.02260 -3.12981 D23 -3.07298 -0.00133 0.00315 -0.01710 -0.01296 -3.08594 D24 0.03204 -0.00012 0.00177 0.00212 0.00422 0.03627 D25 -0.03514 0.00035 -0.00172 -0.00315 -0.00502 -0.04015 D26 3.12620 0.00091 -0.00053 0.00529 0.00407 3.13027 D27 -3.14106 -0.00083 -0.00036 -0.02184 -0.02174 3.12039 D28 0.02027 -0.00028 0.00083 -0.01340 -0.01265 0.00762 D29 -0.01068 0.00208 0.00046 0.03825 0.03787 0.02719 D30 -3.11531 0.00159 0.00202 0.02442 0.02549 -3.08982 D31 3.10880 0.00142 -0.00088 0.02859 0.02734 3.13613 D32 0.00416 0.00093 0.00069 0.01476 0.01496 0.01912 D33 3.13241 -0.00047 -0.00082 -0.00946 -0.01009 3.12233 D34 0.01238 0.00020 0.00048 0.00004 0.00033 0.01271 D35 0.05822 -0.00343 0.00099 -0.06523 -0.06489 -0.00668 D36 1.86835 0.00370 0.00508 0.02640 0.03102 1.89937 D37 -2.31903 -0.00183 0.00032 -0.03417 -0.03332 -2.35235 D38 -3.11931 -0.00279 -0.00048 -0.05047 -0.05193 3.11195 D39 -1.30919 0.00434 0.00361 0.04115 0.04399 -1.26520 D40 0.78662 -0.00120 -0.00114 -0.01942 -0.02036 0.76627 D41 3.14094 -0.00004 -0.00013 -0.00159 -0.00172 3.13923 D42 -1.07432 0.00006 -0.00026 -0.00119 -0.00145 -1.07577 D43 1.07322 -0.00010 0.00011 -0.00140 -0.00129 1.07193 Item Value Threshold Converged? Maximum Force 0.036726 0.000450 NO RMS Force 0.006230 0.000300 NO Maximum Displacement 0.242579 0.001800 NO RMS Displacement 0.090530 0.001200 NO Predicted change in Energy=-6.292206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000833 0.065346 -0.098318 2 6 0 -0.013253 -0.133852 1.399692 3 6 0 1.284561 0.009578 2.199447 4 6 0 2.521477 -0.028942 1.600948 5 6 0 3.709703 -0.034600 2.356654 6 6 0 3.743354 -0.038613 3.780026 7 6 0 2.542803 0.012033 4.446801 8 6 0 1.211656 0.036204 3.731563 9 1 0 0.815591 -0.986880 3.960310 10 17 0 0.153189 1.238592 4.418997 11 1 0 2.484391 0.060242 5.530842 12 8 0 4.958738 -0.057377 4.319577 13 6 0 5.107687 -0.038985 5.752906 14 1 0 6.182019 -0.062666 5.925285 15 1 0 4.682350 0.880107 6.169126 16 1 0 4.638693 -0.923703 6.196183 17 1 0 4.668626 -0.054476 1.841883 18 1 0 2.607520 -0.079514 0.522293 19 8 0 -1.022523 -0.401878 2.019779 20 1 0 -1.023781 -0.058537 -0.454776 21 1 0 0.355522 1.064705 -0.376646 22 1 0 0.636184 -0.673827 -0.598203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511247 0.000000 3 C 2.633452 1.531176 0.000000 4 C 3.042769 2.544870 1.374644 0.000000 5 C 4.450276 3.845261 2.430634 1.408192 0.000000 6 C 5.391780 4.448276 2.923392 2.498291 1.423775 7 C 5.208746 3.979897 2.575613 2.846228 2.394273 8 C 4.017334 2.639497 1.534081 2.501878 2.852302 9 H 4.271556 2.823368 2.076898 3.065009 3.443027 10 Cl 4.669729 3.320770 2.777927 3.893177 4.303843 11 H 6.153357 4.831387 3.541237 3.931080 3.403800 12 O 6.643057 5.766479 4.242525 3.651300 2.326730 13 C 7.768184 6.721867 5.219744 4.891557 3.672724 14 H 8.632951 7.672513 6.154039 5.665739 4.341458 15 H 7.866187 6.769366 5.297278 5.134588 4.039514 16 H 7.881888 6.728357 5.300483 5.138033 4.049136 17 H 5.057923 4.703385 3.403506 2.160776 1.088539 18 H 2.685079 2.764278 2.137991 1.083263 2.140492 19 O 2.397600 1.214484 2.350364 3.588096 4.758397 20 H 1.090336 2.113265 3.518235 4.098260 5.505505 21 H 1.096893 2.174376 2.934733 3.130224 4.464295 22 H 1.096381 2.169084 2.951996 2.967570 4.311185 6 7 8 9 10 6 C 0.000000 7 C 1.374218 0.000000 8 C 2.533267 1.511325 0.000000 9 H 3.082776 2.053720 1.120667 0.000000 10 Cl 3.863783 2.686164 1.743174 2.366832 0.000000 11 H 2.158730 1.086683 2.204050 2.519510 2.838874 12 O 1.329897 2.420278 3.794093 4.261305 4.978224 13 C 2.398678 2.878739 4.389822 4.746998 5.287585 14 H 3.248046 3.928789 5.433848 5.789115 6.348934 15 H 2.726456 2.880559 4.324304 4.828699 4.868754 16 H 2.724487 2.885947 4.329013 4.429360 5.287121 17 H 2.147738 3.362907 3.940781 4.494774 5.357491 18 H 3.450307 3.926109 3.501606 3.981745 4.790141 19 O 5.093527 4.332818 2.848452 2.736157 3.135234 20 H 6.376482 6.062258 4.746746 4.872176 5.178945 21 H 5.474728 5.399811 4.320667 4.819736 4.803059 22 H 5.406190 5.436697 4.425176 4.572771 5.391004 11 12 13 14 15 11 H 0.000000 12 O 2.757425 0.000000 13 C 2.634547 1.441165 0.000000 14 H 3.720638 2.018599 1.088332 0.000000 15 H 2.431175 2.091913 1.094934 1.788096 0.000000 16 H 2.460049 2.091555 1.095068 1.787911 1.804541 17 H 4.288643 2.494622 3.935621 4.354836 4.427038 18 H 5.012011 4.466328 5.797568 6.478399 6.092005 19 O 4.983931 6.417417 7.186613 8.202041 7.169809 20 H 6.938949 7.654083 8.725285 9.624384 8.793013 21 H 6.359202 6.671070 7.834067 8.656407 7.848736 22 H 6.443595 6.576401 7.793199 8.584038 8.036350 16 17 18 19 20 16 H 0.000000 17 H 4.440313 0.000000 18 H 6.085339 2.447469 0.000000 19 O 7.054362 5.704517 3.940000 0.000000 20 H 8.777664 6.138254 3.760512 2.498261 0.000000 21 H 8.093294 4.977681 2.681198 3.129333 1.780521 22 H 7.889626 4.753757 2.344118 3.111124 1.776129 21 22 21 H 0.000000 22 H 1.774923 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.397553 1.558829 -0.256174 2 6 0 2.538689 0.416983 0.236175 3 6 0 1.019784 0.469041 0.049844 4 6 0 0.355993 1.640114 -0.228753 5 6 0 -1.050351 1.704007 -0.262221 6 6 0 -1.900635 0.597233 0.019209 7 6 0 -1.305793 -0.610742 0.293863 8 6 0 0.194049 -0.790819 0.340221 9 1 0 0.369112 -0.931995 1.438090 10 17 0 0.678869 -2.228898 -0.517411 11 1 0 -1.884010 -1.513412 0.472002 12 8 0 -3.204392 0.850626 -0.048871 13 6 0 -4.154152 -0.205628 0.194520 14 1 0 -5.130667 0.261195 0.080669 15 1 0 -4.033494 -1.005092 -0.543843 16 1 0 -4.041455 -0.592299 1.212832 17 1 0 -1.535447 2.649538 -0.497956 18 1 0 0.908518 2.554482 -0.407936 19 8 0 2.999525 -0.566710 0.779268 20 1 0 4.436264 1.303764 -0.044391 21 1 0 3.283181 1.723200 -1.334634 22 1 0 3.155341 2.496453 0.257876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3764031 0.5168256 0.3939441 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 769.4656992408 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001356 0.001550 0.000139 Ang= -0.24 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.290627154 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0064 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 0.000931268 -0.000331621 0.000797711 2 6 0.000525675 0.005275295 0.003737228 3 6 -0.005047729 0.001782690 0.012624416 4 6 0.002563791 -0.001942319 0.002155186 5 6 -0.000452387 0.000142442 0.000905568 6 6 0.003433685 -0.000806042 -0.005952331 7 6 -0.019447895 0.007210388 0.000028936 8 6 0.030146648 -0.026823185 -0.020966534 9 1 -0.004668886 0.005634327 -0.001080570 10 17 -0.012523088 0.012655605 0.007440724 11 1 0.000510186 0.000256904 -0.001294695 12 8 0.002851042 -0.000668963 -0.000697573 13 6 -0.000651473 -0.000013852 -0.000374300 14 1 0.000077081 -0.000007642 0.000243339 15 1 -0.000073067 -0.000150324 0.000296399 16 1 -0.000114709 0.000225050 0.000306383 17 1 -0.000148125 0.000164418 0.000451242 18 1 -0.000138524 0.000493470 -0.001291127 19 8 0.001459438 -0.002759530 0.002053064 20 1 -0.000410992 -0.000072291 -0.000303098 21 1 0.000782946 -0.000256587 0.001026329 22 1 0.000395115 -0.000008231 -0.000106296 ------------------------------------------------------------------- Cartesian Forces: Max 0.030146648 RMS 0.007018460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019266753 RMS 0.003551842 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.90D-03 DEPred=-6.29D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0120D+00 Trust test= 1.26D+00 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00712 0.00844 0.01408 0.01787 Eigenvalues --- 0.02030 0.02072 0.02120 0.02134 0.02143 Eigenvalues --- 0.02183 0.02221 0.02229 0.05239 0.06984 Eigenvalues --- 0.07356 0.07434 0.10211 0.10818 0.11024 Eigenvalues --- 0.15655 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16202 0.20892 Eigenvalues --- 0.21661 0.23031 0.23578 0.24937 0.24983 Eigenvalues --- 0.24999 0.25976 0.29950 0.32312 0.33432 Eigenvalues --- 0.33973 0.33983 0.34055 0.34065 0.34669 Eigenvalues --- 0.34674 0.35317 0.35354 0.35563 0.37171 Eigenvalues --- 0.38504 0.42011 0.42388 0.44608 0.44932 Eigenvalues --- 0.46286 0.47030 0.52795 0.59978 0.93933 RFO step: Lambda=-6.00513676D-03 EMin= 4.76361413D-03 Quartic linear search produced a step of 0.63264. Iteration 1 RMS(Cart)= 0.09689460 RMS(Int)= 0.01032223 Iteration 2 RMS(Cart)= 0.01840598 RMS(Int)= 0.00131186 Iteration 3 RMS(Cart)= 0.00030772 RMS(Int)= 0.00127796 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00127796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85584 -0.00147 0.00138 -0.00967 -0.00829 2.84755 R2 2.06044 0.00049 0.00013 0.00222 0.00235 2.06278 R3 2.07283 -0.00024 0.00012 -0.00112 -0.00100 2.07182 R4 2.07186 0.00029 -0.00076 0.00151 0.00075 2.07261 R5 2.89350 -0.00706 0.00558 -0.02631 -0.02073 2.87277 R6 2.29504 0.00044 -0.00279 0.00058 -0.00221 2.29283 R7 2.59770 0.00127 0.00418 0.00033 0.00467 2.60237 R8 2.89899 -0.01913 -0.01367 -0.05364 -0.06699 2.83201 R9 2.66110 -0.00204 0.00089 -0.00383 -0.00312 2.65798 R10 2.04707 0.00125 -0.00146 0.00588 0.00441 2.05148 R11 2.69055 -0.00297 0.01091 -0.00728 0.00330 2.69384 R12 2.05704 -0.00035 0.00105 -0.00134 -0.00029 2.05675 R13 2.59690 0.00714 -0.00901 0.02186 0.01268 2.60957 R14 2.51314 0.00182 -0.00304 0.00339 0.00036 2.51350 R15 2.85599 -0.01333 -0.03723 -0.03549 -0.07255 2.78344 R16 2.05353 -0.00131 0.00354 -0.00530 -0.00176 2.05178 R17 2.11775 -0.00371 -0.01898 -0.01231 -0.03129 2.08647 R18 3.29412 0.01927 0.05351 0.03637 0.08988 3.38400 R19 2.72341 0.00040 0.00385 0.00236 0.00622 2.72962 R20 2.05665 0.00011 -0.00023 0.00031 0.00008 2.05673 R21 2.06913 0.00002 -0.00097 -0.00002 -0.00098 2.06814 R22 2.06938 -0.00001 -0.00092 -0.00010 -0.00101 2.06836 A1 1.87693 0.00070 -0.00634 0.01115 0.00482 1.88175 A2 1.95442 -0.00170 0.00283 -0.01879 -0.01600 1.93842 A3 1.94750 0.00013 0.00741 -0.00189 0.00547 1.95297 A4 1.90219 0.00071 -0.00086 0.00916 0.00832 1.91051 A5 1.89594 0.00004 -0.00627 0.00566 -0.00062 1.89532 A6 1.88577 0.00018 0.00283 -0.00425 -0.00149 1.88429 A7 2.09258 -0.00252 0.01073 -0.02019 -0.01357 2.07901 A8 2.14364 0.00418 0.01235 0.02230 0.03029 2.17393 A9 2.04695 -0.00166 -0.02191 -0.00101 -0.02687 2.02008 A10 2.13251 0.00403 0.03304 0.01231 0.04445 2.17696 A11 2.07486 -0.00666 -0.02038 -0.02217 -0.04266 2.03220 A12 2.06926 0.00264 -0.01536 0.00984 -0.00561 2.06365 A13 2.12436 -0.00162 -0.00659 -0.00613 -0.01313 2.11123 A14 2.10170 0.00055 0.01071 -0.00066 0.01010 2.11180 A15 2.05687 0.00108 -0.00378 0.00703 0.00329 2.06016 A16 2.16091 -0.00256 0.00717 -0.00697 -0.00075 2.16016 A17 2.08244 0.00162 -0.00450 0.00647 0.00233 2.08477 A18 2.03968 0.00095 -0.00242 0.00064 -0.00143 2.03825 A19 2.05366 -0.00118 -0.00705 -0.00206 -0.00990 2.04376 A20 2.01223 0.00041 -0.00134 -0.00022 -0.00116 2.01107 A21 2.21689 0.00076 0.00825 0.00219 0.01078 2.22767 A22 2.14175 -0.00114 -0.00623 -0.00625 -0.01292 2.12883 A23 2.13249 0.00013 0.02599 -0.00136 0.02457 2.15706 A24 2.00871 0.00102 -0.01957 0.00814 -0.01146 1.99724 A25 2.01586 0.00387 0.02912 0.01139 0.03799 2.05385 A26 1.77706 -0.00085 0.04641 0.01219 0.05491 1.83197 A27 2.02048 -0.00268 -0.01815 -0.02554 -0.04315 1.97733 A28 1.77224 0.00412 -0.00559 0.06926 0.05911 1.83135 A29 1.93823 -0.00163 -0.02162 -0.01558 -0.03728 1.90095 A30 1.91199 -0.00221 -0.02364 -0.03977 -0.06219 1.84980 A31 2.09183 -0.00234 -0.00299 -0.01237 -0.01536 2.07647 A32 1.83307 0.00031 -0.00281 0.00298 0.00016 1.83323 A33 1.92691 0.00027 -0.00371 0.00187 -0.00186 1.92505 A34 1.92625 0.00032 -0.00365 0.00210 -0.00156 1.92469 A35 1.91933 -0.00018 0.00311 -0.00120 0.00190 1.92123 A36 1.91886 -0.00016 0.00271 -0.00076 0.00194 1.92080 A37 1.93684 -0.00051 0.00408 -0.00458 -0.00051 1.93632 D1 -3.11802 -0.00032 0.03672 -0.09478 -0.05870 3.10647 D2 0.01718 0.00077 -0.00916 0.11575 0.10725 0.12443 D3 -1.02876 -0.00001 0.03325 -0.08747 -0.05490 -1.08366 D4 2.10643 0.00108 -0.01262 0.12306 0.11105 2.21748 D5 1.08764 -0.00089 0.04401 -0.10760 -0.06421 1.02343 D6 -2.06035 0.00021 -0.00187 0.10293 0.10174 -1.95862 D7 -0.30091 -0.00052 -0.09787 -0.03355 -0.13301 -0.43392 D8 2.96528 -0.00070 -0.06496 -0.03401 -0.10009 2.86519 D9 2.84673 -0.00157 -0.05325 -0.23270 -0.28483 2.56190 D10 -0.17027 -0.00175 -0.02034 -0.23316 -0.25192 -0.42218 D11 -3.02547 -0.00057 0.00942 -0.00812 0.00349 -3.02198 D12 0.09101 0.00007 0.02099 0.00382 0.02646 0.11748 D13 -0.00809 -0.00103 -0.02361 -0.00986 -0.03241 -0.04050 D14 3.10839 -0.00039 -0.01204 0.00208 -0.00944 3.09895 D15 3.01801 0.00249 0.00997 0.04255 0.05633 3.07435 D16 1.11485 -0.00335 -0.01752 -0.05014 -0.06835 1.04650 D17 -0.95728 0.00126 -0.01118 0.00309 -0.00645 -0.96373 D18 -0.00354 0.00219 0.03965 0.04182 0.08315 0.07961 D19 -1.90671 -0.00366 0.01216 -0.05087 -0.04152 -1.94823 D20 2.30435 0.00095 0.01850 0.00236 0.02037 2.32472 D21 0.03116 -0.00030 0.00343 -0.01101 -0.00666 0.02450 D22 -3.12981 0.00025 0.01430 -0.00218 0.01193 -3.11789 D23 -3.08594 -0.00092 -0.00820 -0.02256 -0.02908 -3.11502 D24 0.03627 -0.00038 0.00267 -0.01372 -0.01048 0.02578 D25 -0.04015 0.00031 -0.00317 -0.00447 -0.00823 -0.04838 D26 3.13027 0.00036 0.00258 -0.00151 -0.00016 3.13011 D27 3.12039 -0.00023 -0.01375 -0.01316 -0.02640 3.09398 D28 0.00762 -0.00018 -0.00800 -0.01020 -0.01833 -0.01071 D29 0.02719 0.00113 0.02396 0.04111 0.06383 0.09102 D30 -3.08982 0.00033 0.01613 0.01338 0.02820 -3.06162 D31 3.13613 0.00107 0.01730 0.03770 0.05432 -3.09273 D32 0.01912 0.00027 0.00946 0.00997 0.01869 0.03781 D33 3.12233 -0.00015 -0.00638 -0.00687 -0.01302 3.10931 D34 0.01271 -0.00006 0.00021 -0.00350 -0.00351 0.00920 D35 -0.00668 -0.00229 -0.04105 -0.05913 -0.10164 -0.10831 D36 1.89937 0.00057 0.01962 -0.00058 0.02050 1.91987 D37 -2.35235 -0.00047 -0.02108 -0.01609 -0.03665 -2.38900 D38 3.11195 -0.00155 -0.03285 -0.03333 -0.06855 3.04339 D39 -1.26520 0.00131 0.02783 0.02522 0.05359 -1.21161 D40 0.76627 0.00027 -0.01288 0.00972 -0.00357 0.76270 D41 3.13923 -0.00003 -0.00109 -0.00385 -0.00494 3.13429 D42 -1.07577 0.00007 -0.00092 -0.00262 -0.00354 -1.07931 D43 1.07193 -0.00019 -0.00082 -0.00571 -0.00653 1.06540 Item Value Threshold Converged? Maximum Force 0.019267 0.000450 NO RMS Force 0.003552 0.000300 NO Maximum Displacement 0.526597 0.001800 NO RMS Displacement 0.110981 0.001200 NO Predicted change in Energy=-4.875181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050536 0.158494 -0.038433 2 6 0 0.008290 -0.163890 1.432361 3 6 0 1.332239 -0.028200 2.167052 4 6 0 2.571553 -0.108359 1.571970 5 6 0 3.746545 -0.114180 2.345091 6 6 0 3.757798 -0.068950 3.769849 7 6 0 2.536862 0.042577 4.405332 8 6 0 1.264867 -0.000561 3.663914 9 1 0 0.803509 -0.963076 3.946357 10 17 0 0.178423 1.272703 4.300450 11 1 0 2.426994 0.157981 5.479331 12 8 0 4.964633 -0.096281 4.328355 13 6 0 5.072145 -0.013392 5.766415 14 1 0 6.139568 -0.062924 5.973077 15 1 0 4.664041 0.937246 6.123458 16 1 0 4.559569 -0.859649 6.234512 17 1 0 4.713915 -0.155942 1.848068 18 1 0 2.670515 -0.170898 0.492702 19 8 0 -0.892257 -0.680541 2.060228 20 1 0 -1.068395 -0.034656 -0.382236 21 1 0 0.203925 1.208991 -0.222046 22 1 0 0.639470 -0.463537 -0.621436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506859 0.000000 3 C 2.609805 1.520205 0.000000 4 C 3.088682 2.567662 1.377115 0.000000 5 C 4.491476 3.848390 2.422388 1.406541 0.000000 6 C 5.390561 4.419465 2.907568 2.497880 1.425521 7 C 5.143453 3.908307 2.542838 2.837592 2.394264 8 C 3.932296 2.566222 1.498633 2.468862 2.812637 9 H 4.226803 2.755222 2.078335 3.081271 3.456319 10 Cl 4.485509 3.212270 2.752277 3.883170 4.298647 11 H 6.048460 4.725643 3.493472 3.919095 3.411561 12 O 6.654747 5.740792 4.227310 3.650293 2.327530 13 C 7.743879 6.667031 5.190620 4.884195 3.670536 14 H 8.631608 7.630260 6.131675 5.665910 4.346431 15 H 7.797601 6.700366 5.261762 5.117406 4.027822 16 H 7.851084 6.652735 5.258441 5.124056 4.042812 17 H 5.133979 4.723958 3.399088 2.160604 1.088384 18 H 2.791902 2.823198 2.148207 1.085598 2.142990 19 O 2.411815 1.213314 2.320634 3.544540 4.681923 20 H 1.091579 2.113933 3.501707 4.132017 5.534282 21 H 1.096362 2.158735 2.917451 3.249549 4.570682 22 H 1.096780 2.169392 2.906048 2.944507 4.310017 6 7 8 9 10 6 C 0.000000 7 C 1.380928 0.000000 8 C 2.496117 1.472933 0.000000 9 H 3.091672 2.055847 1.104110 0.000000 10 Cl 3.859208 2.662037 1.790737 2.348365 0.000000 11 H 2.178270 1.085754 2.161345 2.498495 2.772803 12 O 1.330085 2.432957 3.760174 4.267576 4.978222 13 C 2.390998 2.878079 4.349257 4.736640 5.267979 14 H 3.244546 3.930451 5.394333 5.778528 6.333784 15 H 2.715360 2.877026 4.299211 4.822312 4.853519 16 H 2.709725 2.872500 4.266271 4.399356 5.242324 17 H 2.148248 3.364308 3.900945 4.510605 5.350317 18 H 3.454312 3.920728 3.472959 4.005121 4.774249 19 O 4.991979 4.216784 2.772610 2.552045 3.159132 20 H 6.366562 5.993717 4.670825 4.806527 5.019093 21 H 5.495304 5.311849 4.205865 4.738455 4.523016 22 H 5.400283 5.396726 4.355422 4.597955 5.239472 11 12 13 14 15 11 H 0.000000 12 O 2.798036 0.000000 13 C 2.666197 1.444454 0.000000 14 H 3.751771 2.021558 1.088372 0.000000 15 H 2.454899 2.093067 1.094414 1.788892 0.000000 16 H 2.480674 2.092903 1.094531 1.788718 1.803353 17 H 4.302862 2.493640 3.937270 4.365414 4.413219 18 H 5.003392 4.469987 5.796955 6.486948 6.075158 19 O 4.838472 6.307846 7.053723 8.070836 7.071034 20 H 6.827358 7.654468 8.689798 9.609658 8.725220 21 H 6.209054 6.713734 7.813799 8.673475 7.760921 22 H 6.387557 6.583490 7.788189 8.596462 7.978280 16 17 18 19 20 16 H 0.000000 17 H 4.445213 0.000000 18 H 6.083691 2.452086 0.000000 19 O 6.868707 5.634659 3.925585 0.000000 20 H 8.725591 6.198715 3.842333 2.532553 0.000000 21 H 8.058415 5.146691 2.915309 3.159228 1.786369 22 H 7.907472 4.774324 2.334969 3.095901 1.777065 21 22 21 H 0.000000 22 H 1.773856 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.406449 1.425904 -0.381666 2 6 0 2.507478 0.385964 0.235587 3 6 0 1.003811 0.499566 0.042964 4 6 0 0.332299 1.674010 -0.214330 5 6 0 -1.073489 1.713653 -0.237719 6 6 0 -1.902473 0.583830 0.023801 7 6 0 -1.268856 -0.620875 0.256558 8 6 0 0.197366 -0.725693 0.350029 9 1 0 0.399891 -0.941102 1.413815 10 17 0 0.734930 -2.172978 -0.557238 11 1 0 -1.795987 -1.559910 0.395151 12 8 0 -3.210989 0.816150 -0.030420 13 6 0 -4.125856 -0.281332 0.181711 14 1 0 -5.118093 0.157664 0.096259 15 1 0 -3.985940 -1.046444 -0.588204 16 1 0 -3.986906 -0.703021 1.182146 17 1 0 -1.578666 2.650378 -0.465583 18 1 0 0.872039 2.596812 -0.403113 19 8 0 2.875719 -0.465273 1.017843 20 1 0 4.434101 1.188391 -0.100487 21 1 0 3.317258 1.425367 -1.474394 22 1 0 3.170282 2.435307 -0.023537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4024135 0.5195865 0.4033283 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 773.1008241659 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003400 0.002194 -0.003884 Ang= 0.64 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.294306982 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0063 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 -0.005162761 0.005051783 0.001782251 2 6 0.010280114 -0.013126646 -0.006744193 3 6 -0.001662545 0.002742598 0.007790727 4 6 -0.001076184 0.000322901 -0.001673594 5 6 0.000232218 -0.000493506 0.002613498 6 6 0.000382809 -0.000303810 -0.004669914 7 6 -0.000030230 0.001218092 0.004849155 8 6 0.007411022 -0.002207503 -0.007144624 9 1 -0.004565706 -0.002338724 -0.001501985 10 17 -0.005661635 0.006049399 0.002014119 11 1 0.003900262 -0.000705510 -0.000357571 12 8 0.000260690 0.000484143 0.001986852 13 6 0.000311029 -0.000123666 -0.001690476 14 1 -0.000020596 0.000027447 0.000286796 15 1 -0.000008754 0.000107606 0.000356637 16 1 -0.000162768 -0.000051320 0.000310135 17 1 -0.000181157 -0.000114564 0.000258051 18 1 -0.000594829 0.000610066 0.000267094 19 8 -0.004735868 0.002639193 0.001316510 20 1 0.000190804 0.000557214 -0.000849073 21 1 0.000407308 0.000023548 -0.000799503 22 1 0.000486777 -0.000368743 0.001599108 ------------------------------------------------------------------- Cartesian Forces: Max 0.013126646 RMS 0.003438657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008450572 RMS 0.001790240 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.68D-03 DEPred=-4.88D-03 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.7020D+00 1.6665D+00 Trust test= 7.55D-01 RLast= 5.55D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00635 0.01408 0.01501 0.01789 Eigenvalues --- 0.02017 0.02076 0.02130 0.02137 0.02146 Eigenvalues --- 0.02183 0.02229 0.02240 0.04832 0.06989 Eigenvalues --- 0.07209 0.07428 0.10233 0.10821 0.11468 Eigenvalues --- 0.15883 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16141 0.16321 0.20505 Eigenvalues --- 0.21911 0.23323 0.23567 0.24892 0.24970 Eigenvalues --- 0.25010 0.25995 0.29784 0.31931 0.33102 Eigenvalues --- 0.33973 0.33974 0.34056 0.34078 0.34669 Eigenvalues --- 0.34673 0.35337 0.35355 0.35559 0.36497 Eigenvalues --- 0.38418 0.41958 0.42353 0.44031 0.45222 Eigenvalues --- 0.46321 0.46979 0.52778 0.57709 0.93989 RFO step: Lambda=-4.03138631D-03 EMin= 4.73685431D-03 Quartic linear search produced a step of -0.12394. Iteration 1 RMS(Cart)= 0.08926608 RMS(Int)= 0.00704229 Iteration 2 RMS(Cart)= 0.01573927 RMS(Int)= 0.00156591 Iteration 3 RMS(Cart)= 0.00020453 RMS(Int)= 0.00156118 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00156118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84755 -0.00040 0.00103 -0.00812 -0.00710 2.84046 R2 2.06278 -0.00001 -0.00029 0.00154 0.00125 2.06404 R3 2.07182 0.00025 0.00012 -0.00009 0.00003 2.07185 R4 2.07261 -0.00033 -0.00009 0.00000 -0.00010 2.07251 R5 2.87277 0.00097 0.00257 -0.00832 -0.00575 2.86702 R6 2.29283 0.00307 0.00027 0.00205 0.00232 2.29515 R7 2.60237 -0.00094 -0.00058 -0.00165 -0.00223 2.60014 R8 2.83201 -0.00299 0.00830 -0.03978 -0.03145 2.80056 R9 2.65798 0.00026 0.00039 -0.00180 -0.00145 2.65653 R10 2.05148 -0.00036 -0.00055 0.00272 0.00217 2.05365 R11 2.69384 -0.00259 -0.00041 -0.00503 -0.00547 2.68837 R12 2.05675 -0.00027 0.00004 -0.00102 -0.00098 2.05577 R13 2.60957 0.00099 -0.00157 0.01053 0.00895 2.61853 R14 2.51350 0.00086 -0.00004 0.00159 0.00154 2.51504 R15 2.78344 0.00579 0.00899 -0.02527 -0.01624 2.76720 R16 2.05178 -0.00082 0.00022 -0.00357 -0.00335 2.04842 R17 2.08647 0.00356 0.00388 -0.00642 -0.00254 2.08393 R18 3.38400 0.00845 -0.01114 0.05686 0.04572 3.42972 R19 2.72962 -0.00072 -0.00077 0.00197 0.00120 2.73082 R20 2.05673 0.00003 -0.00001 0.00011 0.00010 2.05683 R21 2.06814 0.00022 0.00012 0.00009 0.00021 2.06835 R22 2.06836 0.00025 0.00013 0.00016 0.00028 2.06865 A1 1.88175 0.00191 -0.00060 0.01740 0.01681 1.89856 A2 1.93842 0.00126 0.00198 -0.00508 -0.00320 1.93522 A3 1.95297 -0.00309 -0.00068 -0.01730 -0.01802 1.93495 A4 1.91051 -0.00074 -0.00103 0.00579 0.00470 1.91521 A5 1.89532 0.00047 0.00008 0.00405 0.00420 1.89952 A6 1.88429 0.00020 0.00018 -0.00427 -0.00423 1.88005 A7 2.07901 0.00138 0.00168 0.00164 -0.00573 2.07328 A8 2.17393 -0.00229 -0.00375 0.01785 0.00500 2.17893 A9 2.02008 0.00146 0.00333 0.01201 0.00628 2.02636 A10 2.17696 -0.00442 -0.00551 -0.00261 -0.00813 2.16884 A11 2.03220 0.00330 0.00529 0.00024 0.00551 2.03771 A12 2.06365 0.00114 0.00069 0.00163 0.00239 2.06604 A13 2.11123 0.00021 0.00163 -0.00616 -0.00453 2.10670 A14 2.11180 -0.00071 -0.00125 -0.00035 -0.00159 2.11021 A15 2.06016 0.00050 -0.00041 0.00652 0.00612 2.06628 A16 2.16016 0.00017 0.00009 -0.00144 -0.00138 2.15878 A17 2.08477 0.00007 -0.00029 0.00283 0.00255 2.08733 A18 2.03825 -0.00023 0.00018 -0.00139 -0.00120 2.03705 A19 2.04376 0.00088 0.00123 -0.00180 -0.00061 2.04314 A20 2.01107 0.00069 0.00014 0.00188 0.00201 2.01308 A21 2.22767 -0.00158 -0.00134 -0.00046 -0.00180 2.22587 A22 2.12883 -0.00169 0.00160 -0.01159 -0.00992 2.11891 A23 2.15706 -0.00311 -0.00305 -0.00900 -0.01208 2.14498 A24 1.99724 0.00480 0.00142 0.02043 0.02181 2.01905 A25 2.05385 -0.00069 -0.00471 0.01631 0.01160 2.06544 A26 1.83197 -0.00223 -0.00681 0.00780 0.00034 1.83232 A27 1.97733 -0.00119 0.00535 -0.02457 -0.01927 1.95806 A28 1.83135 0.00297 -0.00733 0.05718 0.04990 1.88125 A29 1.90095 0.00184 0.00462 -0.01634 -0.01174 1.88921 A30 1.84980 -0.00057 0.00771 -0.03811 -0.03050 1.81930 A31 2.07647 0.00030 0.00190 -0.00734 -0.00543 2.07104 A32 1.83323 0.00036 -0.00002 0.00258 0.00255 1.83578 A33 1.92505 0.00032 0.00023 0.00116 0.00139 1.92643 A34 1.92469 0.00019 0.00019 0.00046 0.00065 1.92534 A35 1.92123 -0.00029 -0.00024 -0.00088 -0.00112 1.92011 A36 1.92080 -0.00020 -0.00024 -0.00017 -0.00041 1.92039 A37 1.93632 -0.00035 0.00006 -0.00285 -0.00278 1.93354 D1 3.10647 0.00201 0.00728 0.14168 0.14887 -3.02785 D2 0.12443 -0.00242 -0.01329 -0.10475 -0.11805 0.00638 D3 -1.08366 0.00304 0.00680 0.15671 0.16344 -0.92023 D4 2.21748 -0.00139 -0.01376 -0.08972 -0.10348 2.11400 D5 1.02343 0.00204 0.00796 0.13582 0.14383 1.16725 D6 -1.95862 -0.00239 -0.01261 -0.11061 -0.12309 -2.08171 D7 -0.43392 -0.00244 0.01649 -0.25721 -0.24037 -0.67429 D8 2.86519 -0.00281 0.01241 -0.25178 -0.23900 2.62618 D9 2.56190 0.00127 0.03530 -0.03143 0.00350 2.56540 D10 -0.42218 0.00089 0.03122 -0.02600 0.00487 -0.41731 D11 -3.02198 -0.00011 -0.00043 0.01410 0.01364 -3.00834 D12 0.11748 -0.00006 -0.00328 0.01925 0.01591 0.13339 D13 -0.04050 0.00044 0.00402 0.00846 0.01248 -0.02802 D14 3.09895 0.00049 0.00117 0.01361 0.01475 3.11371 D15 3.07435 -0.00059 -0.00698 0.01380 0.00666 3.08101 D16 1.04650 -0.00235 0.00847 -0.07282 -0.06414 0.98236 D17 -0.96373 0.00026 0.00080 -0.01965 -0.01897 -0.98271 D18 0.07961 -0.00040 -0.01031 0.01926 0.00897 0.08858 D19 -1.94823 -0.00216 0.00515 -0.06736 -0.06184 -2.01007 D20 2.32472 0.00046 -0.00252 -0.01420 -0.01667 2.30805 D21 0.02450 -0.00034 0.00083 -0.01563 -0.01491 0.00959 D22 -3.11789 -0.00017 -0.00148 -0.00456 -0.00605 -3.12393 D23 -3.11502 -0.00039 0.00360 -0.02062 -0.01711 -3.13213 D24 0.02578 -0.00022 0.00130 -0.00956 -0.00825 0.01753 D25 -0.04838 0.00000 0.00102 -0.00631 -0.00526 -0.05365 D26 3.13011 0.00016 0.00002 0.00417 0.00434 3.13445 D27 3.09398 -0.00017 0.00327 -0.01710 -0.01389 3.08009 D28 -0.01071 0.00000 0.00227 -0.00662 -0.00429 -0.01500 D29 0.09102 -0.00005 -0.00791 0.03391 0.02612 0.11714 D30 -3.06162 -0.00012 -0.00350 0.01551 0.01234 -3.04928 D31 -3.09273 -0.00017 -0.00673 0.02199 0.01527 -3.07745 D32 0.03781 -0.00024 -0.00232 0.00359 0.00149 0.03931 D33 3.10931 -0.00008 0.00161 -0.01103 -0.00948 3.09983 D34 0.00920 0.00004 0.00044 0.00077 0.00126 0.01046 D35 -0.10831 0.00028 0.01260 -0.04130 -0.02877 -0.13709 D36 1.91987 -0.00079 -0.00254 0.01851 0.01627 1.93614 D37 -2.38900 0.00081 0.00454 -0.00439 0.00009 -2.38891 D38 3.04339 0.00038 0.00850 -0.02431 -0.01575 3.02764 D39 -1.21161 -0.00068 -0.00664 0.03550 0.02930 -1.18232 D40 0.76270 0.00092 0.00044 0.01260 0.01311 0.77582 D41 3.13429 -0.00006 0.00061 -0.00587 -0.00526 3.12903 D42 -1.07931 -0.00003 0.00044 -0.00486 -0.00442 -1.08373 D43 1.06540 -0.00013 0.00081 -0.00736 -0.00656 1.05884 Item Value Threshold Converged? Maximum Force 0.008451 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.413591 0.001800 NO RMS Displacement 0.101967 0.001200 NO Predicted change in Energy=-2.657754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077833 0.250761 0.016869 2 6 0 0.050891 -0.310292 1.405383 3 6 0 1.361539 -0.129545 2.147889 4 6 0 2.602805 -0.213301 1.560145 5 6 0 3.770455 -0.192115 2.342674 6 6 0 3.767486 -0.097147 3.762124 7 6 0 2.536204 0.043447 4.382000 8 6 0 1.285849 -0.053115 3.625971 9 1 0 0.776891 -0.981715 3.933799 10 17 0 0.178360 1.270327 4.188061 11 1 0 2.429088 0.207582 5.448113 12 8 0 4.968449 -0.099434 4.335692 13 6 0 5.051365 0.046772 5.770973 14 1 0 6.114259 0.002363 6.001093 15 1 0 4.641263 1.013397 6.079901 16 1 0 4.525547 -0.774889 6.267677 17 1 0 4.743046 -0.242792 1.857958 18 1 0 2.705140 -0.297207 0.481486 19 8 0 -0.855635 -0.815153 2.036603 20 1 0 -1.111548 0.132862 -0.315582 21 1 0 0.198785 1.311480 -0.003183 22 1 0 0.581265 -0.279330 -0.681275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503104 0.000000 3 C 2.599552 1.517163 0.000000 4 C 3.127759 2.558442 1.375936 0.000000 5 C 4.518277 3.837660 2.417588 1.405776 0.000000 6 C 5.379075 4.405988 2.897479 2.493729 1.422627 7 C 5.092204 3.893862 2.530023 2.834294 2.395352 8 C 3.870089 2.553874 1.481991 2.455132 2.799899 9 H 4.194268 2.714916 2.063367 3.091708 3.480887 10 Cl 4.301627 3.202796 2.742601 3.871051 4.295036 11 H 5.982051 4.718864 3.484938 3.914539 3.406284 12 O 6.651303 5.728311 4.218671 3.648685 2.327209 13 C 7.711031 6.647602 5.174228 4.877926 3.667565 14 H 8.614792 7.614639 6.119880 5.665584 4.349169 15 H 7.720871 6.683920 5.246297 5.107671 4.022243 16 H 7.830432 6.624220 5.234507 5.115972 4.039237 17 H 5.184022 4.714414 3.395802 2.161063 1.087866 18 H 2.874209 2.810479 2.147155 1.086746 2.147082 19 O 2.412566 1.214543 2.323425 3.542605 4.677880 20 H 1.092241 2.123528 3.500530 4.175476 5.568293 21 H 1.096378 2.153155 2.838249 3.247809 4.529974 22 H 1.096728 2.153230 2.938611 3.019097 4.395772 6 7 8 9 10 6 C 0.000000 7 C 1.385664 0.000000 8 C 2.485758 1.464340 0.000000 9 H 3.123394 2.084952 1.102767 0.000000 10 Cl 3.864354 2.665010 1.814932 2.344052 0.000000 11 H 2.174103 1.083979 2.166831 2.537189 2.789791 12 O 1.330902 2.436878 3.750652 4.302221 4.984275 13 C 2.388417 2.873202 4.334757 4.764885 5.267720 14 H 3.245032 3.927547 5.381247 5.807721 6.334802 15 H 2.714570 2.873143 4.291623 4.849702 4.854130 16 H 2.704031 2.860583 4.242075 4.420654 5.235049 17 H 2.144477 3.364947 3.887680 4.537126 5.343713 18 H 3.454155 3.919004 3.458577 4.013124 4.751892 19 O 4.986602 4.212202 2.773580 2.508432 3.169723 20 H 6.362826 5.948224 4.617136 4.781812 4.820840 21 H 5.375629 5.128476 4.026734 4.592687 4.191496 22 H 5.470740 5.437162 4.370353 4.672314 5.125837 11 12 13 14 15 11 H 0.000000 12 O 2.789282 0.000000 13 C 2.646967 1.445089 0.000000 14 H 3.732075 2.024056 1.088426 0.000000 15 H 2.437666 2.094686 1.094525 1.788329 0.000000 16 H 2.456027 2.094032 1.094681 1.788630 1.801838 17 H 4.294933 2.492092 3.935809 4.371029 4.406039 18 H 4.999840 4.473990 5.796703 6.494451 6.067002 19 O 4.844976 6.302223 7.041383 8.060083 7.064541 20 H 6.764752 7.658634 8.662278 9.598422 8.647103 21 H 5.992451 6.600470 7.647738 8.529827 7.538460 22 H 6.420353 6.667062 7.856185 8.680289 7.991761 16 17 18 19 20 16 H 0.000000 17 H 4.447027 0.000000 18 H 6.084576 2.459817 0.000000 19 O 6.845489 5.630696 3.919921 0.000000 20 H 8.714364 6.256330 3.922676 2.548922 0.000000 21 H 7.899208 5.150720 3.017382 3.129712 1.789889 22 H 8.005677 4.875394 2.421400 3.120681 1.780238 21 22 21 H 0.000000 22 H 1.771095 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.385903 1.309383 -0.521537 2 6 0 2.481485 0.451008 0.317833 3 6 0 0.983076 0.531470 0.094049 4 6 0 0.301477 1.695938 -0.175460 5 6 0 -1.103702 1.712990 -0.212703 6 6 0 -1.913425 0.568424 0.028511 7 6 0 -1.258025 -0.632292 0.249415 8 6 0 0.199269 -0.693547 0.379145 9 1 0 0.433949 -0.944777 1.426954 10 17 0 0.794292 -2.123619 -0.566803 11 1 0 -1.779574 -1.576132 0.359698 12 8 0 -3.226419 0.774686 -0.040782 13 6 0 -4.115269 -0.350216 0.140394 14 1 0 -5.118696 0.062677 0.054807 15 1 0 -3.949415 -1.096929 -0.642484 16 1 0 -3.974196 -0.790043 1.132854 17 1 0 -1.623814 2.640088 -0.443837 18 1 0 0.834674 2.623800 -0.364649 19 8 0 2.859781 -0.394293 1.103627 20 1 0 4.422905 1.039838 -0.309495 21 1 0 3.177805 1.169248 -1.588825 22 1 0 3.241754 2.371660 -0.290020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4287175 0.5175338 0.4078458 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.3072191069 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004534 0.000558 -0.005222 Ang= 0.80 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.295149576 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0063 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 -0.000029544 -0.004547690 -0.002668162 2 6 -0.003334225 0.011701185 0.004961755 3 6 0.002551279 -0.005470098 -0.002905145 4 6 -0.000196910 0.001274923 -0.003018556 5 6 0.001270297 0.000378861 0.000686230 6 6 -0.002047291 0.000546284 -0.001059984 7 6 0.007332866 -0.002287833 0.003867116 8 6 -0.003289479 0.004201851 0.000541075 9 1 -0.002510133 -0.003307506 -0.000206275 10 17 -0.001910958 0.002738821 0.000247766 11 1 0.002092656 -0.000208553 0.000391911 12 8 -0.001060246 0.000912111 0.002324220 13 6 0.000542151 -0.000313240 -0.001366930 14 1 -0.000016564 -0.000022071 0.000001263 15 1 0.000050766 0.000197612 0.000025294 16 1 -0.000029938 -0.000165944 0.000123042 17 1 0.000088261 -0.000466933 -0.000074639 18 1 -0.000311723 -0.000284364 0.000950251 19 8 -0.000175912 -0.005442710 -0.002305260 20 1 0.000640943 0.000005107 0.000193292 21 1 0.000223840 -0.000017259 0.000529468 22 1 0.000119864 0.000577445 -0.001237731 ------------------------------------------------------------------- Cartesian Forces: Max 0.011701185 RMS 0.002606490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008323405 RMS 0.001525367 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.43D-04 DEPred=-2.66D-03 R= 3.17D-01 Trust test= 3.17D-01 RLast= 4.98D-01 DXMaxT set to 1.67D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00773 0.01407 0.01786 0.01998 Eigenvalues --- 0.02064 0.02101 0.02124 0.02137 0.02163 Eigenvalues --- 0.02191 0.02229 0.03312 0.04772 0.07087 Eigenvalues --- 0.07302 0.07374 0.10226 0.10801 0.11144 Eigenvalues --- 0.15381 0.15937 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16083 0.16433 0.20405 Eigenvalues --- 0.21696 0.23088 0.23411 0.24869 0.24943 Eigenvalues --- 0.25038 0.26010 0.29852 0.31993 0.33280 Eigenvalues --- 0.33973 0.33976 0.34056 0.34078 0.34671 Eigenvalues --- 0.34673 0.35285 0.35355 0.35567 0.36530 Eigenvalues --- 0.37758 0.41991 0.42357 0.44399 0.44946 Eigenvalues --- 0.46281 0.46949 0.52382 0.54483 0.93684 RFO step: Lambda=-9.32201880D-04 EMin= 4.75074977D-03 Quartic linear search produced a step of -0.37445. Iteration 1 RMS(Cart)= 0.03130255 RMS(Int)= 0.00073737 Iteration 2 RMS(Cart)= 0.00105539 RMS(Int)= 0.00031550 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00031550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84046 0.00137 0.00266 0.00339 0.00604 2.84650 R2 2.06404 -0.00067 -0.00047 -0.00131 -0.00178 2.06226 R3 2.07185 0.00003 -0.00001 0.00053 0.00052 2.07238 R4 2.07251 0.00058 0.00004 0.00029 0.00033 2.07285 R5 2.86702 0.00219 0.00215 0.00483 0.00699 2.87401 R6 2.29515 0.00119 -0.00087 0.00232 0.00145 2.29660 R7 2.60014 0.00074 0.00083 0.00086 0.00169 2.60183 R8 2.80056 0.00476 0.01178 0.00071 0.01244 2.81300 R9 2.65653 0.00116 0.00054 0.00141 0.00198 2.65852 R10 2.05365 -0.00095 -0.00081 -0.00277 -0.00359 2.05007 R11 2.68837 0.00026 0.00205 -0.00238 -0.00029 2.68809 R12 2.05577 0.00013 0.00037 -0.00012 0.00025 2.05601 R13 2.61853 -0.00183 -0.00335 -0.00120 -0.00454 2.61398 R14 2.51504 0.00001 -0.00058 0.00094 0.00036 2.51540 R15 2.76720 0.00832 0.00608 0.01652 0.02256 2.78976 R16 2.04842 0.00015 0.00126 -0.00075 0.00051 2.04893 R17 2.08393 0.00389 0.00095 0.01041 0.01136 2.09529 R18 3.42972 0.00324 -0.01712 0.00854 -0.00858 3.42114 R19 2.73082 -0.00120 -0.00045 -0.00262 -0.00307 2.72775 R20 2.05683 -0.00002 -0.00004 0.00004 0.00001 2.05683 R21 2.06835 0.00017 -0.00008 0.00061 0.00053 2.06888 R22 2.06865 0.00019 -0.00011 0.00070 0.00059 2.06924 A1 1.89856 -0.00014 -0.00630 0.00609 -0.00021 1.89836 A2 1.93522 -0.00124 0.00120 0.00003 0.00126 1.93648 A3 1.93495 0.00204 0.00675 -0.00221 0.00455 1.93950 A4 1.91521 0.00032 -0.00176 -0.00052 -0.00227 1.91295 A5 1.89952 -0.00052 -0.00157 -0.00014 -0.00174 1.89778 A6 1.88005 -0.00046 0.00158 -0.00335 -0.00172 1.87834 A7 2.07328 0.00013 0.00214 0.00688 0.01078 2.08407 A8 2.17893 -0.00128 -0.00187 -0.00717 -0.00728 2.17164 A9 2.02636 0.00151 -0.00235 0.00169 0.00109 2.02744 A10 2.16884 -0.00247 0.00304 -0.00825 -0.00517 2.16366 A11 2.03771 0.00201 -0.00206 0.00594 0.00391 2.04162 A12 2.06604 0.00049 -0.00090 0.00377 0.00276 2.06880 A13 2.10670 0.00015 0.00170 -0.00152 0.00013 2.10683 A14 2.11021 -0.00029 0.00059 -0.00079 -0.00019 2.11001 A15 2.06628 0.00014 -0.00229 0.00231 0.00001 2.06630 A16 2.15878 0.00043 0.00052 0.00020 0.00074 2.15952 A17 2.08733 -0.00026 -0.00096 0.00012 -0.00085 2.08648 A18 2.03705 -0.00017 0.00045 -0.00030 0.00013 2.03719 A19 2.04314 0.00187 0.00023 0.00652 0.00676 2.04991 A20 2.01308 -0.00021 -0.00075 0.00075 0.00000 2.01308 A21 2.22587 -0.00166 0.00067 -0.00753 -0.00686 2.21901 A22 2.11891 -0.00075 0.00371 -0.00597 -0.00238 2.11654 A23 2.14498 -0.00179 0.00453 -0.01727 -0.01274 2.13224 A24 2.01905 0.00255 -0.00816 0.02349 0.01534 2.03439 A25 2.06544 -0.00209 -0.00434 -0.00089 -0.00527 2.06018 A26 1.83232 -0.00085 -0.00013 -0.01495 -0.01463 1.81769 A27 1.95806 0.00002 0.00721 -0.00773 -0.00052 1.95754 A28 1.88125 0.00123 -0.01869 0.02065 0.00200 1.88325 A29 1.88921 0.00177 0.00440 0.00870 0.01313 1.90234 A30 1.81930 0.00013 0.01142 -0.00597 0.00537 1.82467 A31 2.07104 0.00182 0.00203 0.00477 0.00681 2.07784 A32 1.83578 -0.00005 -0.00096 0.00082 -0.00014 1.83564 A33 1.92643 -0.00001 -0.00052 0.00085 0.00033 1.92676 A34 1.92534 0.00009 -0.00024 0.00093 0.00069 1.92603 A35 1.92011 -0.00006 0.00042 -0.00105 -0.00063 1.91948 A36 1.92039 -0.00006 0.00015 -0.00071 -0.00055 1.91983 A37 1.93354 0.00007 0.00104 -0.00077 0.00027 1.93381 D1 -3.02785 -0.00187 -0.05574 0.00506 -0.05055 -3.07839 D2 0.00638 0.00241 0.04420 0.02148 0.06558 0.07195 D3 -0.92023 -0.00234 -0.06120 0.00836 -0.05270 -0.97293 D4 2.11400 0.00195 0.03875 0.02478 0.06342 2.17742 D5 1.16725 -0.00239 -0.05386 0.00273 -0.05104 1.11622 D6 -2.08171 0.00190 0.04609 0.01915 0.06509 -2.01662 D7 -0.67429 0.00150 0.09001 -0.04343 0.04680 -0.62750 D8 2.62618 0.00120 0.08949 -0.05474 0.03495 2.66113 D9 2.56540 -0.00226 -0.00131 -0.05785 -0.05935 2.50605 D10 -0.41731 -0.00255 -0.00182 -0.06916 -0.07120 -0.48851 D11 -3.00834 0.00001 -0.00511 0.01061 0.00548 -3.00286 D12 0.13339 -0.00036 -0.00596 0.00086 -0.00508 0.12831 D13 -0.02802 0.00043 -0.00467 0.02225 0.01758 -0.01043 D14 3.11371 0.00006 -0.00552 0.01250 0.00703 3.12073 D15 3.08101 -0.00106 -0.00250 -0.01916 -0.02162 3.05939 D16 0.98236 -0.00068 0.02402 -0.03371 -0.00976 0.97260 D17 -0.98271 -0.00037 0.00710 -0.01488 -0.00778 -0.99049 D18 0.08858 -0.00105 -0.00336 -0.02862 -0.03204 0.05654 D19 -2.01007 -0.00067 0.02315 -0.04316 -0.02018 -2.03025 D20 2.30805 -0.00036 0.00624 -0.02434 -0.01820 2.28985 D21 0.00959 -0.00003 0.00558 -0.00792 -0.00224 0.00735 D22 -3.12393 -0.00035 0.00226 -0.01035 -0.00805 -3.13199 D23 -3.13213 0.00033 0.00641 0.00158 0.00805 -3.12408 D24 0.01753 0.00002 0.00309 -0.00084 0.00224 0.01978 D25 -0.05365 -0.00011 0.00197 -0.00108 0.00089 -0.05276 D26 3.13445 -0.00001 -0.00162 0.00482 0.00310 3.13755 D27 3.08009 0.00020 0.00520 0.00129 0.00654 3.08663 D28 -0.01500 0.00030 0.00161 0.00718 0.00875 -0.00624 D29 0.11714 -0.00045 -0.00978 -0.00661 -0.01646 0.10068 D30 -3.04928 0.00010 -0.00462 0.00594 0.00103 -3.04826 D31 -3.07745 -0.00050 -0.00572 -0.01300 -0.01869 -3.09614 D32 0.03931 0.00005 -0.00056 -0.00045 -0.00121 0.03810 D33 3.09983 0.00009 0.00355 -0.00183 0.00178 3.10161 D34 0.01046 0.00008 -0.00047 0.00432 0.00379 0.01425 D35 -0.13709 0.00113 0.01077 0.02159 0.03239 -0.10470 D36 1.93614 -0.00040 -0.00609 0.01768 0.01137 1.94751 D37 -2.38891 0.00120 -0.00003 0.02501 0.02504 -2.36388 D38 3.02764 0.00068 0.00590 0.01041 0.01621 3.04385 D39 -1.18232 -0.00086 -0.01097 0.00650 -0.00481 -1.18713 D40 0.77582 0.00074 -0.00491 0.01384 0.00886 0.78467 D41 3.12903 -0.00004 0.00197 -0.00420 -0.00223 3.12680 D42 -1.08373 -0.00013 0.00165 -0.00454 -0.00289 -1.08662 D43 1.05884 0.00001 0.00246 -0.00431 -0.00185 1.05699 Item Value Threshold Converged? Maximum Force 0.008323 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.115711 0.001800 NO RMS Displacement 0.031032 0.001200 NO Predicted change in Energy=-9.469546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080425 0.230917 -0.002312 2 6 0 0.040591 -0.282421 1.408640 3 6 0 1.351962 -0.104617 2.158109 4 6 0 2.592812 -0.183263 1.566694 5 6 0 3.762908 -0.173612 2.347682 6 6 0 3.764021 -0.093446 3.767895 7 6 0 2.541146 0.043106 4.399828 8 6 0 1.275657 -0.022803 3.642473 9 1 0 0.749368 -0.952764 3.938422 10 17 0 0.186413 1.312426 4.197653 11 1 0 2.458301 0.196379 5.469985 12 8 0 4.966804 -0.101539 4.338031 13 6 0 5.063414 0.026781 5.772530 14 1 0 6.128366 -0.022516 5.991906 15 1 0 4.658805 0.990785 6.097466 16 1 0 4.540977 -0.800041 6.264906 17 1 0 4.733959 -0.227602 1.859954 18 1 0 2.692335 -0.263776 0.489424 19 8 0 -0.848216 -0.851391 2.011363 20 1 0 -1.103413 0.071631 -0.347360 21 1 0 0.162955 1.299010 -0.053240 22 1 0 0.604935 -0.298287 -0.675679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506303 0.000000 3 C 2.613759 1.520859 0.000000 4 C 3.127223 2.559033 1.376832 0.000000 5 C 4.522977 3.840480 2.419371 1.406826 0.000000 6 C 5.394389 4.411998 2.899925 2.495011 1.422474 7 C 5.127060 3.912282 2.541906 2.842632 2.398118 8 C 3.897152 2.565697 1.488574 2.463636 2.808139 9 H 4.197505 2.711369 2.062035 3.100889 3.495562 10 Cl 4.345178 3.216114 2.743402 3.866495 4.292087 11 H 6.032608 4.750694 3.504727 3.924016 3.404067 12 O 6.665104 5.734250 4.221273 3.650044 2.327240 13 C 7.736249 6.660923 5.182295 4.882319 3.668931 14 H 8.633884 7.624623 6.125257 5.666434 4.347250 15 H 7.761765 6.703286 5.258674 5.116113 4.027323 16 H 7.854823 6.641138 5.245876 5.123373 4.042579 17 H 5.182332 4.715337 3.397341 2.161591 1.087996 18 H 2.859147 2.806609 2.146261 1.084849 2.146481 19 O 2.411593 1.215310 2.328088 3.533384 4.672790 20 H 1.091300 2.125473 3.512450 4.170211 5.568166 21 H 1.096654 2.157079 2.876451 3.274985 4.570854 22 H 1.096903 2.159426 2.936990 2.998854 4.373677 6 7 8 9 10 6 C 0.000000 7 C 1.383259 0.000000 8 C 2.492524 1.476277 0.000000 9 H 3.139369 2.101219 1.108780 0.000000 10 Cl 3.867873 2.682688 1.810390 2.348447 0.000000 11 H 2.164720 1.084248 2.187804 2.566450 2.832995 12 O 1.331092 2.430752 3.756935 4.320999 4.987097 13 C 2.391953 2.871657 4.345884 4.788993 5.283773 14 H 3.246749 3.925196 5.391532 5.832304 6.348875 15 H 2.720863 2.874814 4.301168 4.870581 4.869809 16 H 2.708874 2.861597 4.259526 4.451084 5.262915 17 H 2.144533 3.366403 3.896046 4.552237 5.340103 18 H 3.453389 3.925339 3.465077 4.018135 4.744998 19 O 4.993257 4.241776 2.803198 2.505217 3.245370 20 H 6.376087 5.984932 4.646252 4.780179 4.884707 21 H 5.432097 5.202201 4.079656 4.620360 4.250978 22 H 5.455926 5.442998 4.378606 4.662524 5.149652 11 12 13 14 15 11 H 0.000000 12 O 2.768151 0.000000 13 C 2.628100 1.443464 0.000000 14 H 3.713447 2.022566 1.088429 0.000000 15 H 2.422196 2.093716 1.094804 1.788164 0.000000 16 H 2.441780 2.093342 1.094993 1.788541 1.802492 17 H 4.288439 2.492182 3.934654 4.365713 4.409833 18 H 5.007245 4.473399 5.798072 6.491673 6.073801 19 O 4.898260 6.307941 7.061511 8.074927 7.100503 20 H 6.822233 7.670098 8.688200 9.617368 8.693894 21 H 6.081975 6.657459 7.718333 8.595135 7.624884 22 H 6.438078 6.648450 7.846216 8.662622 7.998191 16 17 18 19 20 16 H 0.000000 17 H 4.446182 0.000000 18 H 6.087795 2.459246 0.000000 19 O 6.865761 5.618961 3.898344 0.000000 20 H 8.737334 6.247935 3.901334 2.545715 0.000000 21 H 7.968190 5.185069 3.022341 3.147900 1.787918 22 H 7.994742 4.845954 2.390794 3.104475 1.778506 21 22 21 H 0.000000 22 H 1.770348 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.406329 1.314261 -0.506320 2 6 0 2.490992 0.431179 0.300695 3 6 0 0.988561 0.511996 0.078920 4 6 0 0.314788 1.678124 -0.207156 5 6 0 -1.091450 1.706905 -0.235884 6 6 0 -1.910252 0.574047 0.027991 7 6 0 -1.274139 -0.631124 0.265330 8 6 0 0.196071 -0.713939 0.370289 9 1 0 0.449546 -0.956861 1.422018 10 17 0 0.775048 -2.142862 -0.578645 11 1 0 -1.822124 -1.558317 0.390305 12 8 0 -3.221813 0.790779 -0.040143 13 6 0 -4.126576 -0.315200 0.164310 14 1 0 -5.123636 0.112243 0.075752 15 1 0 -3.976857 -1.078130 -0.606480 16 1 0 -3.988768 -0.740194 1.164010 17 1 0 -1.604324 2.636689 -0.472943 18 1 0 0.853719 2.598350 -0.406240 19 8 0 2.866309 -0.357790 1.145469 20 1 0 4.440150 1.070146 -0.256205 21 1 0 3.243765 1.169425 -1.581143 22 1 0 3.230801 2.373911 -0.283768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4146426 0.5145289 0.4061531 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.4759358869 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002625 -0.000023 0.002254 Ang= 0.40 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296197006 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0064 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 0.000419592 -0.000136304 0.000495425 2 6 -0.001083393 0.000433108 -0.000041565 3 6 0.000995842 0.000434881 -0.000128570 4 6 -0.000176361 0.000127462 -0.000653181 5 6 0.000115007 -0.000163984 -0.000303736 6 6 -0.001130910 0.000713287 -0.000127755 7 6 0.000845727 -0.001110789 0.000032522 8 6 0.000735876 -0.001797327 0.000757779 9 1 -0.000569826 -0.000075002 -0.000194359 10 17 -0.001812117 0.002722959 0.000446237 11 1 0.000062893 -0.000194786 -0.000092068 12 8 0.000232494 0.000239490 0.000846737 13 6 0.000034139 -0.000227941 -0.000954641 14 1 0.000001687 -0.000025197 0.000007933 15 1 0.000045918 0.000073706 0.000075891 16 1 0.000013940 -0.000015146 0.000106926 17 1 0.000022294 -0.000075545 -0.000044244 18 1 -0.000129551 -0.000129033 -0.000246845 19 8 0.000896564 -0.000560470 -0.000209805 20 1 0.000008035 -0.000187020 0.000342104 21 1 0.000244876 -0.000061672 0.000101851 22 1 0.000227275 0.000015323 -0.000216637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722959 RMS 0.000632830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234286 RMS 0.000513421 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -1.05D-03 DEPred=-9.47D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.8026D+00 6.0487D-01 Trust test= 1.11D+00 RLast= 2.02D-01 DXMaxT set to 1.67D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00703 0.01406 0.01793 0.01855 Eigenvalues --- 0.02033 0.02080 0.02122 0.02135 0.02148 Eigenvalues --- 0.02186 0.02229 0.03106 0.04845 0.07074 Eigenvalues --- 0.07274 0.07360 0.10216 0.10800 0.11081 Eigenvalues --- 0.15565 0.15980 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16063 0.16102 0.16356 0.20330 Eigenvalues --- 0.21717 0.22598 0.23423 0.24864 0.25020 Eigenvalues --- 0.25031 0.26210 0.30334 0.32058 0.33958 Eigenvalues --- 0.33973 0.34048 0.34057 0.34435 0.34672 Eigenvalues --- 0.34675 0.35352 0.35431 0.35657 0.36605 Eigenvalues --- 0.38212 0.42149 0.42496 0.44052 0.44541 Eigenvalues --- 0.46260 0.46969 0.51221 0.53366 0.93948 RFO step: Lambda=-2.58984270D-04 EMin= 4.71213900D-03 Quartic linear search produced a step of 0.13985. Iteration 1 RMS(Cart)= 0.02789682 RMS(Int)= 0.00047322 Iteration 2 RMS(Cart)= 0.00068720 RMS(Int)= 0.00005255 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84650 -0.00087 0.00085 -0.00381 -0.00296 2.84354 R2 2.06226 -0.00009 -0.00025 -0.00026 -0.00051 2.06175 R3 2.07238 -0.00001 0.00007 0.00004 0.00011 2.07249 R4 2.07285 0.00027 0.00005 0.00083 0.00088 2.07372 R5 2.87401 -0.00079 0.00098 -0.00333 -0.00235 2.87166 R6 2.29660 -0.00050 0.00020 -0.00048 -0.00028 2.29632 R7 2.60183 -0.00033 0.00024 -0.00052 -0.00028 2.60155 R8 2.81300 0.00066 0.00174 -0.00382 -0.00208 2.81091 R9 2.65852 -0.00046 0.00028 -0.00132 -0.00104 2.65748 R10 2.05007 0.00024 -0.00050 0.00065 0.00015 2.05021 R11 2.68809 0.00031 -0.00004 0.00076 0.00072 2.68881 R12 2.05601 0.00004 0.00003 0.00011 0.00014 2.05615 R13 2.61398 -0.00005 -0.00064 0.00037 -0.00027 2.61371 R14 2.51540 0.00033 0.00005 0.00081 0.00086 2.51626 R15 2.78976 0.00041 0.00315 -0.00252 0.00063 2.79039 R16 2.04893 -0.00012 0.00007 -0.00062 -0.00055 2.04838 R17 2.09529 0.00028 0.00159 -0.00053 0.00106 2.09635 R18 3.42114 0.00323 -0.00120 0.01535 0.01414 3.43529 R19 2.72775 -0.00076 -0.00043 -0.00194 -0.00237 2.72538 R20 2.05683 0.00000 0.00000 0.00002 0.00002 2.05685 R21 2.06888 0.00007 0.00007 0.00026 0.00033 2.06921 R22 2.06924 0.00005 0.00008 0.00019 0.00027 2.06951 A1 1.89836 -0.00050 -0.00003 -0.00180 -0.00183 1.89653 A2 1.93648 -0.00016 0.00018 -0.00087 -0.00069 1.93579 A3 1.93950 0.00024 0.00064 -0.00022 0.00041 1.93991 A4 1.91295 0.00036 -0.00032 0.00330 0.00298 1.91593 A5 1.89778 0.00017 -0.00024 0.00128 0.00104 1.89882 A6 1.87834 -0.00009 -0.00024 -0.00156 -0.00180 1.87654 A7 2.08407 -0.00080 0.00151 -0.00230 -0.00108 2.08299 A8 2.17164 0.00089 -0.00102 0.00565 0.00435 2.17599 A9 2.02744 -0.00009 0.00015 -0.00334 -0.00347 2.02397 A10 2.16366 -0.00128 -0.00072 -0.00405 -0.00479 2.15888 A11 2.04162 -0.00009 0.00055 -0.00416 -0.00363 2.03799 A12 2.06880 0.00134 0.00039 0.00639 0.00673 2.07553 A13 2.10683 -0.00056 0.00002 -0.00452 -0.00451 2.10232 A14 2.11001 0.00013 -0.00003 0.00142 0.00139 2.11140 A15 2.06630 0.00043 0.00000 0.00304 0.00303 2.06933 A16 2.15952 -0.00024 0.00010 -0.00114 -0.00104 2.15847 A17 2.08648 0.00009 -0.00012 0.00049 0.00037 2.08685 A18 2.03719 0.00015 0.00002 0.00065 0.00067 2.03786 A19 2.04991 0.00070 0.00095 0.00369 0.00462 2.05453 A20 2.01308 -0.00070 0.00000 -0.00329 -0.00329 2.00979 A21 2.21901 0.00000 -0.00096 -0.00019 -0.00115 2.21785 A22 2.11654 -0.00010 -0.00033 -0.00237 -0.00275 2.11378 A23 2.13224 -0.00001 -0.00178 -0.00104 -0.00283 2.12941 A24 2.03439 0.00011 0.00215 0.00347 0.00560 2.03999 A25 2.06018 -0.00113 -0.00074 -0.00126 -0.00204 2.05814 A26 1.81769 -0.00001 -0.00205 0.00147 -0.00057 1.81712 A27 1.95754 -0.00025 -0.00007 -0.00958 -0.00968 1.94786 A28 1.88325 0.00053 0.00028 0.01275 0.01300 1.89625 A29 1.90234 0.00091 0.00184 0.00171 0.00353 1.90587 A30 1.82467 0.00006 0.00075 -0.00433 -0.00363 1.82104 A31 2.07784 0.00058 0.00095 0.00216 0.00311 2.08096 A32 1.83564 -0.00005 -0.00002 -0.00038 -0.00039 1.83525 A33 1.92676 0.00008 0.00005 0.00064 0.00068 1.92745 A34 1.92603 0.00014 0.00010 0.00107 0.00117 1.92720 A35 1.91948 -0.00007 -0.00009 -0.00061 -0.00070 1.91878 A36 1.91983 -0.00007 -0.00008 -0.00054 -0.00062 1.91922 A37 1.93381 -0.00004 0.00004 -0.00019 -0.00016 1.93365 D1 -3.07839 -0.00021 -0.00707 0.01052 0.00346 -3.07493 D2 0.07195 0.00025 0.00917 0.00968 0.01885 0.09080 D3 -0.97293 -0.00019 -0.00737 0.01290 0.00554 -0.96739 D4 2.17742 0.00027 0.00887 0.01206 0.02093 2.19835 D5 1.11622 -0.00025 -0.00714 0.01022 0.00309 1.11931 D6 -2.01662 0.00021 0.00910 0.00938 0.01848 -1.99814 D7 -0.62750 -0.00011 0.00654 -0.06005 -0.05346 -0.68096 D8 2.66113 -0.00004 0.00489 -0.04598 -0.04113 2.62001 D9 2.50605 -0.00053 -0.00830 -0.05923 -0.06750 2.43855 D10 -0.48851 -0.00045 -0.00996 -0.04516 -0.05516 -0.54367 D11 -3.00286 0.00024 0.00077 0.01879 0.01956 -2.98330 D12 0.12831 0.00010 -0.00071 0.01261 0.01192 0.14023 D13 -0.01043 0.00005 0.00246 0.00367 0.00614 -0.00430 D14 3.12073 -0.00009 0.00098 -0.00251 -0.00151 3.11923 D15 3.05939 -0.00050 -0.00302 -0.02203 -0.02507 3.03431 D16 0.97260 -0.00051 -0.00137 -0.03869 -0.04007 0.93253 D17 -0.99049 -0.00046 -0.00109 -0.03021 -0.03132 -1.02181 D18 0.05654 -0.00020 -0.00448 -0.00790 -0.01239 0.04415 D19 -2.03025 -0.00021 -0.00282 -0.02456 -0.02739 -2.05764 D20 2.28985 -0.00017 -0.00255 -0.01609 -0.01864 2.27121 D21 0.00735 0.00000 -0.00031 -0.00084 -0.00112 0.00623 D22 -3.13199 -0.00006 -0.00113 -0.00260 -0.00371 -3.13569 D23 -3.12408 0.00014 0.00113 0.00519 0.00635 -3.11773 D24 0.01978 0.00008 0.00031 0.00344 0.00376 0.02354 D25 -0.05276 0.00004 0.00012 0.00230 0.00243 -0.05033 D26 3.13755 -0.00003 0.00043 -0.00185 -0.00144 3.13611 D27 3.08663 0.00011 0.00091 0.00400 0.00494 3.09158 D28 -0.00624 0.00003 0.00122 -0.00015 0.00108 -0.00517 D29 0.10068 -0.00017 -0.00230 -0.00694 -0.00926 0.09143 D30 -3.04826 0.00005 0.00014 0.00249 0.00256 -3.04570 D31 -3.09614 -0.00010 -0.00261 -0.00231 -0.00491 -3.10105 D32 0.03810 0.00012 -0.00017 0.00712 0.00691 0.04501 D33 3.10161 0.00012 0.00025 0.00541 0.00566 3.10727 D34 0.01425 0.00002 0.00053 0.00067 0.00119 0.01545 D35 -0.10470 0.00033 0.00453 0.01008 0.01457 -0.09013 D36 1.94751 0.00000 0.00159 0.02099 0.02257 1.97008 D37 -2.36388 0.00080 0.00350 0.02330 0.02682 -2.33706 D38 3.04385 0.00012 0.00227 0.00117 0.00337 3.04722 D39 -1.18713 -0.00020 -0.00067 0.01209 0.01137 -1.17576 D40 0.78467 0.00059 0.00124 0.01439 0.01562 0.80029 D41 3.12680 -0.00004 -0.00031 -0.00465 -0.00496 3.12184 D42 -1.08662 -0.00010 -0.00040 -0.00526 -0.00567 -1.09229 D43 1.05699 0.00000 -0.00026 -0.00435 -0.00460 1.05239 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.154051 0.001800 NO RMS Displacement 0.028007 0.001200 NO Predicted change in Energy=-1.461445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089954 0.239475 0.010904 2 6 0 0.052445 -0.305836 1.406107 3 6 0 1.359330 -0.104040 2.154812 4 6 0 2.599414 -0.187254 1.562761 5 6 0 3.766128 -0.177900 2.347810 6 6 0 3.760634 -0.092346 3.768080 7 6 0 2.537918 0.047004 4.399392 8 6 0 1.274696 -0.009824 3.636882 9 1 0 0.721319 -0.923938 3.934882 10 17 0 0.198486 1.358598 4.160202 11 1 0 2.458256 0.206153 5.468639 12 8 0 4.962866 -0.103560 4.340387 13 6 0 5.061737 0.022112 5.773703 14 1 0 6.126621 -0.035088 5.991523 15 1 0 4.665072 0.988825 6.100975 16 1 0 4.534484 -0.801438 6.266750 17 1 0 4.739025 -0.238820 1.864429 18 1 0 2.699236 -0.277993 0.486253 19 8 0 -0.806311 -0.932911 1.994268 20 1 0 -1.109513 0.058036 -0.332497 21 1 0 0.123680 1.314920 -0.012762 22 1 0 0.608105 -0.251219 -0.679130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504737 0.000000 3 C 2.610511 1.519615 0.000000 4 C 3.134176 2.554536 1.376683 0.000000 5 C 4.528212 3.833356 2.415653 1.406276 0.000000 6 C 5.390130 4.401723 2.892928 2.494167 1.422855 7 C 5.118749 3.906640 2.539690 2.846952 2.401681 8 C 3.882285 2.560836 1.487472 2.467455 2.810194 9 H 4.172445 2.687778 2.061054 3.113985 3.513721 10 Cl 4.307239 3.221290 2.740157 3.860157 4.286451 11 H 6.023401 4.749130 3.505041 3.928178 3.405526 12 O 6.662814 5.723911 4.214524 3.648029 2.325526 13 C 7.732853 6.654055 5.178813 4.882510 3.668154 14 H 8.630700 7.615442 6.119818 5.663769 4.343842 15 H 7.762780 6.707776 5.262555 5.123035 4.031823 16 H 7.848856 6.630245 5.241756 5.123400 4.041938 17 H 5.194550 4.709414 3.394823 2.161388 1.088070 18 H 2.876336 2.802215 2.147020 1.084927 2.147945 19 O 2.412756 1.215162 2.324393 3.512999 4.647820 20 H 1.091030 2.122567 3.508299 4.172327 5.568805 21 H 1.096714 2.155252 2.870305 3.296674 4.590015 22 H 1.097366 2.158693 2.935512 2.999247 4.375026 6 7 8 9 10 6 C 0.000000 7 C 1.383115 0.000000 8 C 2.490764 1.476611 0.000000 9 H 3.155440 2.111523 1.109340 0.000000 10 Cl 3.866251 2.692663 1.817875 2.352466 0.000000 11 H 2.162682 1.083958 2.191528 2.578074 2.854242 12 O 1.331549 2.430334 3.755835 4.339144 4.986952 13 C 2.393427 2.873849 4.348413 4.807858 5.295355 14 H 3.247287 3.926883 5.393157 5.851249 6.359157 15 H 2.725681 2.882220 4.308561 4.889152 4.884027 16 H 2.710168 2.862368 4.262520 4.471335 5.282440 17 H 2.145365 3.369363 3.898153 4.571446 5.332805 18 H 3.454188 3.929924 3.468096 4.027709 4.736041 19 O 4.970910 4.234233 2.807287 2.469761 3.309366 20 H 6.368334 5.974500 4.630878 4.746235 4.856611 21 H 5.431629 5.186835 4.049652 4.577505 4.173863 22 H 5.453564 5.441003 4.373852 4.664170 5.116487 11 12 13 14 15 11 H 0.000000 12 O 2.764407 0.000000 13 C 2.627745 1.442208 0.000000 14 H 3.713288 2.021203 1.088438 0.000000 15 H 2.425378 2.093240 1.094981 1.787877 0.000000 16 H 2.441914 2.093184 1.095137 1.788280 1.802658 17 H 4.288384 2.489733 3.931241 4.358880 4.411451 18 H 5.011650 4.473119 5.799017 6.489527 6.082305 19 O 4.901645 6.282953 7.044869 8.052930 7.105923 20 H 6.812055 7.663925 8.681664 9.610595 8.694927 21 H 6.060146 6.661810 7.716147 8.597049 7.622883 22 H 6.436406 6.646902 7.845292 8.660159 7.997907 16 17 18 19 20 16 H 0.000000 17 H 4.442838 0.000000 18 H 6.087386 2.462039 0.000000 19 O 6.840722 5.590113 3.871936 0.000000 20 H 8.726022 6.254599 3.910223 2.547105 0.000000 21 H 7.960303 5.219134 3.069182 3.153696 1.789624 22 H 7.997778 4.851221 2.394090 3.100376 1.779327 21 22 21 H 0.000000 22 H 1.769606 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.409698 1.269470 -0.531267 2 6 0 2.484055 0.437618 0.314569 3 6 0 0.985924 0.508946 0.070139 4 6 0 0.316012 1.672977 -0.232361 5 6 0 -1.089754 1.700050 -0.258816 6 6 0 -1.905984 0.568988 0.022226 7 6 0 -1.272654 -0.633666 0.278202 8 6 0 0.198578 -0.716078 0.373413 9 1 0 0.473092 -0.961931 1.419756 10 17 0 0.781125 -2.142164 -0.591775 11 1 0 -1.825042 -1.556384 0.413936 12 8 0 -3.217834 0.786917 -0.045429 13 6 0 -4.126552 -0.309774 0.181426 14 1 0 -5.121624 0.122289 0.092831 15 1 0 -3.987164 -1.085294 -0.578919 16 1 0 -3.985658 -0.721083 1.186562 17 1 0 -1.604382 2.626552 -0.505086 18 1 0 0.856501 2.590799 -0.438617 19 8 0 2.841441 -0.290810 1.219160 20 1 0 4.439171 1.034786 -0.256576 21 1 0 3.254600 1.065824 -1.597689 22 1 0 3.236584 2.341187 -0.371055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103225 0.5136598 0.4080967 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.3010324562 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005182 0.000539 -0.000118 Ang= 0.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296393651 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0064 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 0.000076298 0.000223666 0.000311540 2 6 -0.000270145 -0.000406747 -0.000625386 3 6 0.000462134 0.000452416 -0.000411346 4 6 -0.000031274 0.000045755 -0.000084884 5 6 -0.000077385 -0.000182785 -0.000536989 6 6 -0.000762475 0.000445796 0.000715790 7 6 0.000776464 -0.000370488 -0.000636534 8 6 0.000132191 -0.001530093 0.001405676 9 1 0.000117439 0.000534224 -0.000031921 10 17 -0.000442851 0.001118450 -0.000083253 11 1 -0.000324970 -0.000229959 0.000078280 12 8 0.000325606 0.000098287 0.000185526 13 6 -0.000062698 -0.000064326 -0.000471323 14 1 0.000020279 -0.000017154 0.000060721 15 1 -0.000002367 -0.000009927 0.000044282 16 1 -0.000023835 0.000016515 0.000029073 17 1 0.000029986 0.000019883 0.000109379 18 1 -0.000075694 0.000022342 -0.000152001 19 8 0.000208035 -0.000013483 0.000096581 20 1 -0.000128028 -0.000043049 -0.000092807 21 1 0.000047657 -0.000088124 0.000045248 22 1 0.000005634 -0.000021197 0.000044348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530093 RMS 0.000406842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079564 RMS 0.000219059 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.97D-04 DEPred=-1.46D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.8026D+00 4.3835D-01 Trust test= 1.35D+00 RLast= 1.46D-01 DXMaxT set to 1.67D+00 ITU= 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00453 0.00559 0.01395 0.01525 0.01847 Eigenvalues --- 0.02025 0.02081 0.02124 0.02135 0.02150 Eigenvalues --- 0.02188 0.02229 0.03146 0.04839 0.07100 Eigenvalues --- 0.07245 0.07369 0.10216 0.10800 0.11434 Eigenvalues --- 0.15913 0.15996 0.15997 0.16000 0.16000 Eigenvalues --- 0.16048 0.16117 0.16266 0.16589 0.20019 Eigenvalues --- 0.21814 0.22641 0.23486 0.24770 0.25033 Eigenvalues --- 0.25242 0.26180 0.30209 0.32377 0.33962 Eigenvalues --- 0.33973 0.34054 0.34074 0.34498 0.34674 Eigenvalues --- 0.34699 0.35354 0.35484 0.35674 0.36887 Eigenvalues --- 0.38694 0.42153 0.42477 0.43002 0.44731 Eigenvalues --- 0.46187 0.46922 0.52510 0.53420 0.94079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.54499112D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55187 -0.55187 Iteration 1 RMS(Cart)= 0.02200289 RMS(Int)= 0.00027101 Iteration 2 RMS(Cart)= 0.00040993 RMS(Int)= 0.00001479 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84354 -0.00026 -0.00163 -0.00007 -0.00170 2.84184 R2 2.06175 0.00016 -0.00028 0.00074 0.00046 2.06220 R3 2.07249 -0.00008 0.00006 -0.00035 -0.00029 2.07220 R4 2.07372 -0.00001 0.00048 -0.00029 0.00020 2.07392 R5 2.87166 0.00021 -0.00130 0.00209 0.00079 2.87245 R6 2.29632 -0.00009 -0.00015 0.00016 0.00000 2.29633 R7 2.60155 -0.00014 -0.00015 -0.00004 -0.00019 2.60137 R8 2.81091 0.00083 -0.00115 0.00147 0.00032 2.81124 R9 2.65748 -0.00009 -0.00057 0.00018 -0.00039 2.65709 R10 2.05021 0.00014 0.00008 0.00024 0.00032 2.05054 R11 2.68881 0.00048 0.00040 0.00123 0.00162 2.69043 R12 2.05615 -0.00002 0.00008 -0.00015 -0.00007 2.05608 R13 2.61371 -0.00046 -0.00015 -0.00152 -0.00167 2.61203 R14 2.51626 0.00016 0.00048 0.00017 0.00065 2.51691 R15 2.79039 -0.00022 0.00035 -0.00118 -0.00083 2.78956 R16 2.04838 0.00007 -0.00030 0.00038 0.00008 2.04846 R17 2.09635 -0.00051 0.00058 -0.00236 -0.00178 2.09457 R18 3.43529 0.00108 0.00781 0.00393 0.01174 3.44702 R19 2.72538 -0.00034 -0.00131 -0.00044 -0.00175 2.72363 R20 2.05685 0.00003 0.00001 0.00013 0.00014 2.05698 R21 2.06921 0.00001 0.00018 -0.00003 0.00015 2.06936 R22 2.06951 0.00001 0.00015 0.00000 0.00015 2.06966 A1 1.89653 0.00009 -0.00101 0.00281 0.00181 1.89834 A2 1.93579 -0.00007 -0.00038 -0.00098 -0.00136 1.93443 A3 1.93991 -0.00009 0.00023 -0.00125 -0.00103 1.93889 A4 1.91593 0.00004 0.00164 0.00013 0.00177 1.91770 A5 1.89882 -0.00001 0.00057 -0.00066 -0.00009 1.89873 A6 1.87654 0.00003 -0.00099 -0.00009 -0.00108 1.87546 A7 2.08299 -0.00006 -0.00059 0.00081 0.00020 2.08319 A8 2.17599 0.00027 0.00240 0.00039 0.00277 2.17876 A9 2.02397 -0.00020 -0.00192 -0.00107 -0.00300 2.02097 A10 2.15888 -0.00030 -0.00264 0.00015 -0.00251 2.15637 A11 2.03799 0.00007 -0.00201 0.00040 -0.00162 2.03637 A12 2.07553 0.00023 0.00372 -0.00026 0.00344 2.07897 A13 2.10232 -0.00022 -0.00249 -0.00055 -0.00304 2.09928 A14 2.11140 0.00002 0.00077 -0.00025 0.00051 2.11191 A15 2.06933 0.00020 0.00167 0.00083 0.00250 2.07182 A16 2.15847 0.00000 -0.00058 0.00043 -0.00015 2.15832 A17 2.08685 0.00012 0.00021 0.00104 0.00124 2.08810 A18 2.03786 -0.00012 0.00037 -0.00147 -0.00110 2.03677 A19 2.05453 0.00014 0.00255 -0.00027 0.00227 2.05680 A20 2.00979 -0.00024 -0.00181 -0.00020 -0.00201 2.00778 A21 2.21785 0.00010 -0.00064 0.00045 -0.00018 2.21768 A22 2.11378 0.00012 -0.00152 0.00056 -0.00099 2.11280 A23 2.12941 0.00026 -0.00156 0.00193 0.00035 2.12976 A24 2.03999 -0.00038 0.00309 -0.00249 0.00058 2.04057 A25 2.05814 -0.00026 -0.00112 0.00034 -0.00082 2.05732 A26 1.81712 0.00017 -0.00031 0.00348 0.00315 1.82027 A27 1.94786 -0.00038 -0.00534 -0.00563 -0.01100 1.93686 A28 1.89625 0.00007 0.00717 0.00259 0.00973 1.90599 A29 1.90587 0.00030 0.00195 -0.00118 0.00072 1.90658 A30 1.82104 0.00016 -0.00200 0.00112 -0.00091 1.82012 A31 2.08096 -0.00022 0.00172 -0.00225 -0.00053 2.08043 A32 1.83525 0.00009 -0.00022 0.00110 0.00088 1.83613 A33 1.92745 0.00004 0.00038 0.00010 0.00048 1.92792 A34 1.92720 0.00001 0.00064 -0.00036 0.00028 1.92748 A35 1.91878 -0.00003 -0.00039 0.00002 -0.00037 1.91841 A36 1.91922 -0.00003 -0.00034 -0.00004 -0.00038 1.91884 A37 1.93365 -0.00006 -0.00009 -0.00073 -0.00081 1.93284 D1 -3.07493 0.00000 0.00191 0.00362 0.00553 -3.06941 D2 0.09080 -0.00004 0.01040 -0.00349 0.00692 0.09772 D3 -0.96739 0.00007 0.00306 0.00499 0.00804 -0.95935 D4 2.19835 0.00003 0.01155 -0.00212 0.00943 2.20778 D5 1.11931 0.00001 0.00171 0.00341 0.00511 1.12441 D6 -1.99814 -0.00004 0.01020 -0.00370 0.00650 -1.99164 D7 -0.68096 -0.00015 -0.02950 -0.01225 -0.04174 -0.72269 D8 2.62001 -0.00011 -0.02270 -0.01432 -0.03706 2.58295 D9 2.43855 -0.00010 -0.03725 -0.00572 -0.04293 2.39562 D10 -0.54367 -0.00007 -0.03044 -0.00780 -0.03825 -0.58193 D11 -2.98330 0.00007 0.01079 -0.00016 0.01063 -2.97267 D12 0.14023 0.00006 0.00658 0.00188 0.00847 0.14870 D13 -0.00430 0.00001 0.00339 0.00201 0.00540 0.00110 D14 3.11923 0.00001 -0.00083 0.00406 0.00324 3.12247 D15 3.03431 -0.00012 -0.01384 -0.00164 -0.01551 3.01881 D16 0.93253 -0.00018 -0.02211 -0.00782 -0.02994 0.90259 D17 -1.02181 -0.00029 -0.01729 -0.00853 -0.02580 -1.04761 D18 0.04415 -0.00004 -0.00684 -0.00365 -0.01051 0.03364 D19 -2.05764 -0.00010 -0.01512 -0.00982 -0.02494 -2.08258 D20 2.27121 -0.00020 -0.01029 -0.01053 -0.02080 2.25041 D21 0.00623 -0.00002 -0.00062 -0.00055 -0.00115 0.00508 D22 -3.13569 0.00001 -0.00205 0.00143 -0.00060 -3.13630 D23 -3.11773 -0.00001 0.00350 -0.00254 0.00098 -3.11675 D24 0.02354 0.00002 0.00208 -0.00055 0.00153 0.02506 D25 -0.05033 0.00004 0.00134 0.00080 0.00215 -0.04818 D26 3.13611 0.00003 -0.00080 0.00100 0.00020 3.13630 D27 3.09158 0.00000 0.00273 -0.00113 0.00162 3.09320 D28 -0.00517 0.00000 0.00059 -0.00093 -0.00034 -0.00550 D29 0.09143 -0.00004 -0.00511 -0.00255 -0.00767 0.08376 D30 -3.04570 0.00004 0.00141 -0.00137 0.00001 -3.04569 D31 -3.10105 -0.00004 -0.00271 -0.00279 -0.00549 -3.10654 D32 0.04501 0.00003 0.00381 -0.00162 0.00218 0.04719 D33 3.10727 0.00003 0.00313 0.00068 0.00381 3.11109 D34 0.01545 0.00003 0.00066 0.00093 0.00158 0.01703 D35 -0.09013 0.00006 0.00804 0.00395 0.01196 -0.07817 D36 1.97008 0.00015 0.01245 0.01076 0.02321 1.99329 D37 -2.33706 0.00054 0.01480 0.01283 0.02764 -2.30942 D38 3.04722 -0.00002 0.00186 0.00284 0.00466 3.05188 D39 -1.17576 0.00008 0.00627 0.00965 0.01591 -1.15985 D40 0.80029 0.00046 0.00862 0.01172 0.02035 0.82063 D41 3.12184 -0.00003 -0.00274 -0.00174 -0.00448 3.11736 D42 -1.09229 0.00000 -0.00313 -0.00103 -0.00416 -1.09645 D43 1.05239 -0.00004 -0.00254 -0.00214 -0.00468 1.04771 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.109326 0.001800 NO RMS Displacement 0.022077 0.001200 NO Predicted change in Energy=-4.985505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100813 0.247974 0.022023 2 6 0 0.061417 -0.326605 1.402264 3 6 0 1.366297 -0.109775 2.151113 4 6 0 2.606275 -0.194680 1.559313 5 6 0 3.770421 -0.183674 2.347777 6 6 0 3.760434 -0.093450 3.768593 7 6 0 2.537816 0.046224 4.398080 8 6 0 1.276814 -0.005117 3.632368 9 1 0 0.702220 -0.903025 3.935934 10 17 0 0.216966 1.395312 4.125124 11 1 0 2.456703 0.208580 5.466779 12 8 0 4.962284 -0.103676 4.342513 13 6 0 5.058458 0.021664 5.775111 14 1 0 6.122553 -0.039098 5.996161 15 1 0 4.664215 0.989577 6.102028 16 1 0 4.527181 -0.799866 6.267387 17 1 0 4.745327 -0.246331 1.868771 18 1 0 2.706596 -0.289826 0.483059 19 8 0 -0.775963 -0.990764 1.980461 20 1 0 -1.118492 0.054774 -0.321306 21 1 0 0.093589 1.327163 0.023488 22 1 0 0.603373 -0.212426 -0.682672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503837 0.000000 3 C 2.610252 1.520033 0.000000 4 C 3.144444 2.553111 1.376584 0.000000 5 C 4.536728 3.830292 2.413286 1.406070 0.000000 6 C 5.390972 4.397341 2.889361 2.494644 1.423713 7 C 5.113995 3.904673 2.538830 2.849793 2.403312 8 C 3.872532 2.560060 1.487642 2.470012 2.810717 9 H 4.157927 2.676260 2.062966 3.126581 3.528960 10 Cl 4.272330 3.225393 2.735502 3.849709 4.275418 11 H 6.015630 4.748063 3.504851 3.931066 3.407035 12 O 6.665226 5.719551 4.211104 3.647638 2.325061 13 C 7.730932 6.649323 5.175200 4.881901 3.667127 14 H 8.631513 7.610777 6.116483 5.663395 4.343286 15 H 7.760279 6.708641 5.262564 5.125802 4.033583 16 H 7.843523 6.620909 5.235564 5.120751 4.039272 17 H 5.209596 4.707769 3.393554 2.161938 1.088033 18 H 2.895398 2.800583 2.147376 1.085098 2.149456 19 O 2.413664 1.215164 2.322615 3.500093 4.632054 20 H 1.091271 2.123283 3.509146 4.180053 5.575153 21 H 1.096560 2.153372 2.865548 3.314869 4.604785 22 H 1.097471 2.157247 2.936482 3.006398 4.383451 6 7 8 9 10 6 C 0.000000 7 C 1.382229 0.000000 8 C 2.488921 1.476170 0.000000 9 H 3.167978 2.117561 1.108399 0.000000 10 Cl 3.860012 2.698312 1.824086 2.356611 0.000000 11 H 2.162121 1.084000 2.191544 2.580186 2.867890 12 O 1.331891 2.429733 3.754558 4.353437 4.981191 13 C 2.392536 2.872360 4.346596 4.818136 5.296169 14 H 3.247248 3.925746 5.391647 5.862671 6.358794 15 H 2.726662 2.883561 4.308494 4.896050 4.883727 16 H 2.707562 2.857927 4.259088 4.480696 5.290183 17 H 2.145393 3.369881 3.898595 4.588150 5.319039 18 H 3.455991 3.933040 3.470372 4.039292 4.722561 19 O 4.957972 4.231000 2.813218 2.452876 3.358400 20 H 6.368137 5.970031 4.623053 4.728262 4.832311 21 H 5.430443 5.172244 4.024800 4.544382 4.104058 22 H 5.458476 5.442703 4.372194 4.670998 5.084195 11 12 13 14 15 11 H 0.000000 12 O 2.763949 0.000000 13 C 2.626620 1.441283 0.000000 14 H 3.712148 2.021125 1.088509 0.000000 15 H 2.426233 2.092831 1.095061 1.787772 0.000000 16 H 2.438198 2.092638 1.095219 1.788168 1.802284 17 H 4.288403 2.487332 3.928023 4.356036 4.410727 18 H 5.014809 4.474166 5.799490 6.490448 6.086210 19 O 4.903363 6.268469 7.033125 8.038722 7.106660 20 H 6.804969 7.664995 8.678831 9.609991 8.693261 21 H 6.038622 6.663743 7.709437 8.595807 7.612703 22 H 6.436445 6.653151 7.848920 8.665922 7.997963 16 17 18 19 20 16 H 0.000000 17 H 4.438672 0.000000 18 H 6.085484 2.465464 0.000000 19 O 6.821841 5.572370 3.855093 0.000000 20 H 8.718652 6.266696 3.923908 2.551197 0.000000 21 H 7.947783 5.245915 3.107035 3.155733 1.790809 22 H 8.002792 4.864853 2.405924 3.098492 1.779551 21 22 21 H 0.000000 22 H 1.768863 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.415998 1.226600 -0.552126 2 6 0 2.481020 0.442550 0.326854 3 6 0 0.984580 0.507650 0.068144 4 6 0 0.317423 1.668772 -0.250726 5 6 0 -1.088163 1.694416 -0.277211 6 6 0 -1.903774 0.565583 0.018550 7 6 0 -1.272402 -0.633140 0.292396 8 6 0 0.198728 -0.715908 0.381863 9 1 0 0.487181 -0.967161 1.422158 10 17 0 0.781776 -2.136604 -0.602497 11 1 0 -1.825554 -1.553627 0.439980 12 8 0 -3.215718 0.783972 -0.052454 13 6 0 -4.124501 -0.307509 0.192655 14 1 0 -5.119758 0.123886 0.102022 15 1 0 -3.989163 -1.094068 -0.557122 16 1 0 -3.980487 -0.705552 1.202767 17 1 0 -1.604730 2.616528 -0.535442 18 1 0 0.859575 2.583386 -0.467502 19 8 0 2.825166 -0.240843 1.270867 20 1 0 4.443370 0.998517 -0.263412 21 1 0 3.261036 0.975476 -1.608236 22 1 0 3.249298 2.305779 -0.442459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4103003 0.5126691 0.4097743 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.2218800539 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004145 0.000344 0.000184 Ang= 0.48 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296456190 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0064 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 0.000049826 0.000061329 0.000103440 2 6 -0.000250736 -0.000257040 -0.000385287 3 6 0.000034565 0.000243309 -0.000494402 4 6 0.000121618 0.000063636 0.000148268 5 6 -0.000188683 -0.000037111 -0.000348731 6 6 -0.000275793 0.000272125 0.000544519 7 6 0.000418121 0.000178672 -0.000332451 8 6 -0.000630591 -0.000891363 0.000740728 9 1 0.000219496 0.000510502 0.000219657 10 17 0.000433658 -0.000087006 -0.000306796 11 1 -0.000295834 -0.000242341 0.000047467 12 8 0.000259150 -0.000018571 -0.000154672 13 6 -0.000029632 -0.000008925 0.000003436 14 1 -0.000001356 -0.000012839 0.000004393 15 1 -0.000006558 -0.000010897 0.000003124 16 1 0.000002718 0.000001482 0.000016470 17 1 0.000034449 0.000014154 0.000041363 18 1 0.000017328 0.000011094 -0.000023419 19 8 0.000146016 0.000203781 0.000157257 20 1 -0.000007707 0.000005771 -0.000020078 21 1 -0.000048948 0.000020731 0.000011128 22 1 -0.000001108 -0.000020493 0.000024587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891363 RMS 0.000254884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477942 RMS 0.000139157 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -6.25D-05 DEPred=-4.99D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.8026D+00 3.3800D-01 Trust test= 1.25D+00 RLast= 1.13D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00469 0.00514 0.01289 0.01421 0.01862 Eigenvalues --- 0.02024 0.02082 0.02125 0.02135 0.02166 Eigenvalues --- 0.02201 0.02230 0.03150 0.04761 0.07087 Eigenvalues --- 0.07202 0.07358 0.10212 0.10793 0.11592 Eigenvalues --- 0.15889 0.15988 0.15996 0.16000 0.16001 Eigenvalues --- 0.16033 0.16063 0.16194 0.16476 0.20084 Eigenvalues --- 0.21810 0.22824 0.23563 0.24648 0.25020 Eigenvalues --- 0.25196 0.26225 0.30074 0.32189 0.33961 Eigenvalues --- 0.33973 0.34051 0.34064 0.34549 0.34674 Eigenvalues --- 0.34689 0.35354 0.35420 0.35621 0.37273 Eigenvalues --- 0.38375 0.42165 0.42453 0.43294 0.44876 Eigenvalues --- 0.46455 0.47059 0.52786 0.53982 0.94080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.18656373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47687 -0.63405 0.15718 Iteration 1 RMS(Cart)= 0.00683225 RMS(Int)= 0.00003758 Iteration 2 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84184 -0.00008 -0.00035 -0.00052 -0.00087 2.84097 R2 2.06220 0.00001 0.00030 -0.00026 0.00003 2.06224 R3 2.07220 0.00001 -0.00016 0.00016 0.00000 2.07220 R4 2.07392 0.00000 -0.00004 0.00018 0.00014 2.07406 R5 2.87245 0.00015 0.00075 0.00005 0.00080 2.87324 R6 2.29633 -0.00014 0.00005 -0.00022 -0.00017 2.29615 R7 2.60137 0.00001 -0.00005 -0.00002 -0.00007 2.60130 R8 2.81124 0.00048 0.00048 0.00125 0.00173 2.81296 R9 2.65709 -0.00007 -0.00002 -0.00034 -0.00036 2.65673 R10 2.05054 0.00002 0.00013 -0.00001 0.00012 2.05066 R11 2.69043 0.00029 0.00066 0.00039 0.00105 2.69147 R12 2.05608 0.00001 -0.00006 0.00011 0.00005 2.05614 R13 2.61203 -0.00021 -0.00076 -0.00026 -0.00101 2.61102 R14 2.51691 0.00014 0.00017 0.00034 0.00051 2.51742 R15 2.78956 -0.00009 -0.00050 0.00071 0.00021 2.78977 R16 2.04846 0.00003 0.00012 -0.00004 0.00008 2.04854 R17 2.09457 -0.00047 -0.00101 -0.00065 -0.00167 2.09290 R18 3.44702 -0.00040 0.00337 -0.00005 0.00332 3.45035 R19 2.72363 0.00003 -0.00046 0.00010 -0.00036 2.72327 R20 2.05698 0.00000 0.00006 -0.00005 0.00001 2.05699 R21 2.06936 0.00000 0.00002 0.00004 0.00006 2.06942 R22 2.06966 0.00000 0.00003 0.00004 0.00007 2.06974 A1 1.89834 0.00003 0.00115 -0.00071 0.00044 1.89878 A2 1.93443 0.00001 -0.00054 0.00010 -0.00044 1.93399 A3 1.93889 -0.00005 -0.00055 0.00022 -0.00033 1.93855 A4 1.91770 -0.00002 0.00038 -0.00010 0.00027 1.91797 A5 1.89873 0.00000 -0.00021 0.00025 0.00004 1.89877 A6 1.87546 0.00004 -0.00023 0.00026 0.00002 1.87548 A7 2.08319 0.00008 0.00027 -0.00010 0.00017 2.08336 A8 2.17876 0.00018 0.00064 0.00096 0.00160 2.18037 A9 2.02097 -0.00026 -0.00089 -0.00086 -0.00174 2.01923 A10 2.15637 0.00021 -0.00044 0.00012 -0.00033 2.15604 A11 2.03637 -0.00004 -0.00020 0.00001 -0.00019 2.03618 A12 2.07897 -0.00017 0.00058 0.00002 0.00061 2.07957 A13 2.09928 0.00001 -0.00074 0.00006 -0.00068 2.09860 A14 2.11191 0.00001 0.00002 0.00015 0.00018 2.11208 A15 2.07182 -0.00002 0.00071 -0.00020 0.00051 2.07234 A16 2.15832 0.00012 0.00009 0.00036 0.00045 2.15877 A17 2.08810 0.00000 0.00054 -0.00010 0.00044 2.08853 A18 2.03677 -0.00012 -0.00063 -0.00026 -0.00088 2.03588 A19 2.05680 -0.00011 0.00036 -0.00021 0.00014 2.05694 A20 2.00778 -0.00013 -0.00044 -0.00074 -0.00118 2.00660 A21 2.21768 0.00024 0.00010 0.00103 0.00113 2.21881 A22 2.11280 0.00009 -0.00004 0.00045 0.00042 2.11321 A23 2.12976 0.00024 0.00061 0.00081 0.00142 2.13118 A24 2.04057 -0.00034 -0.00060 -0.00125 -0.00185 2.03872 A25 2.05732 0.00005 -0.00007 -0.00050 -0.00059 2.05673 A26 1.82027 0.00031 0.00159 0.00377 0.00535 1.82562 A27 1.93686 -0.00025 -0.00373 -0.00259 -0.00633 1.93053 A28 1.90599 -0.00013 0.00260 0.00031 0.00290 1.90889 A29 1.90658 -0.00007 -0.00021 -0.00171 -0.00195 1.90463 A30 1.82012 0.00012 0.00014 0.00132 0.00148 1.82161 A31 2.08043 -0.00013 -0.00074 0.00037 -0.00037 2.08006 A32 1.83613 0.00001 0.00048 -0.00029 0.00020 1.83633 A33 1.92792 0.00000 0.00012 -0.00001 0.00011 1.92803 A34 1.92748 0.00002 -0.00005 0.00039 0.00034 1.92782 A35 1.91841 0.00000 -0.00006 -0.00002 -0.00009 1.91833 A36 1.91884 -0.00001 -0.00008 -0.00015 -0.00024 1.91860 A37 1.93284 -0.00002 -0.00036 0.00006 -0.00031 1.93253 D1 -3.06941 0.00003 0.00209 -0.00434 -0.00225 -3.07166 D2 0.09772 -0.00006 0.00034 -0.00402 -0.00369 0.09404 D3 -0.95935 0.00002 0.00296 -0.00487 -0.00190 -0.96125 D4 2.20778 -0.00007 0.00121 -0.00454 -0.00334 2.20444 D5 1.12441 0.00004 0.00195 -0.00434 -0.00238 1.12203 D6 -1.99164 -0.00005 0.00020 -0.00401 -0.00382 -1.99546 D7 -0.72269 -0.00001 -0.01150 0.00469 -0.00681 -0.72951 D8 2.58295 0.00000 -0.01121 0.00365 -0.00754 2.57541 D9 2.39562 0.00007 -0.00986 0.00442 -0.00546 2.39016 D10 -0.58193 0.00009 -0.00957 0.00338 -0.00619 -0.58812 D11 -2.97267 -0.00004 0.00200 -0.00176 0.00024 -2.97243 D12 0.14870 -0.00001 0.00217 -0.00129 0.00088 0.14957 D13 0.00110 -0.00004 0.00161 -0.00070 0.00091 0.00201 D14 3.12247 -0.00002 0.00178 -0.00023 0.00155 3.12401 D15 3.01881 0.00011 -0.00346 -0.00018 -0.00363 3.01517 D16 0.90259 0.00001 -0.00798 -0.00318 -0.01117 0.89142 D17 -1.04761 -0.00019 -0.00738 -0.00553 -0.01290 -1.06051 D18 0.03364 0.00009 -0.00306 -0.00117 -0.00424 0.02940 D19 -2.08258 -0.00001 -0.00759 -0.00418 -0.01177 -2.09435 D20 2.25041 -0.00020 -0.00699 -0.00653 -0.01350 2.23690 D21 0.00508 -0.00001 -0.00037 0.00122 0.00085 0.00593 D22 -3.13630 0.00002 0.00030 0.00012 0.00041 -3.13588 D23 -3.11675 -0.00004 -0.00053 0.00076 0.00023 -3.11652 D24 0.02506 -0.00001 0.00014 -0.00034 -0.00020 0.02486 D25 -0.04818 0.00002 0.00064 0.00029 0.00093 -0.04725 D26 3.13630 0.00002 0.00032 -0.00158 -0.00126 3.13505 D27 3.09320 -0.00001 -0.00001 0.00136 0.00135 3.09455 D28 -0.00550 -0.00001 -0.00033 -0.00051 -0.00084 -0.00634 D29 0.08376 0.00003 -0.00220 -0.00223 -0.00443 0.07933 D30 -3.04569 0.00002 -0.00040 -0.00272 -0.00310 -3.04880 D31 -3.10654 0.00002 -0.00185 -0.00016 -0.00201 -3.10855 D32 0.04719 0.00001 -0.00004 -0.00065 -0.00068 0.04651 D33 3.11109 0.00001 0.00093 0.00169 0.00262 3.11370 D34 0.01703 0.00002 0.00057 -0.00034 0.00023 0.01726 D35 -0.07817 -0.00009 0.00341 0.00269 0.00610 -0.07206 D36 1.99329 0.00025 0.00752 0.00757 0.01510 2.00839 D37 -2.30942 0.00029 0.00897 0.00839 0.01736 -2.29206 D38 3.05188 -0.00007 0.00169 0.00316 0.00487 3.05675 D39 -1.15985 0.00026 0.00580 0.00805 0.01386 -1.14599 D40 0.82063 0.00030 0.00725 0.00887 0.01612 0.83675 D41 3.11736 0.00000 -0.00136 0.00024 -0.00112 3.11624 D42 -1.09645 0.00001 -0.00109 0.00004 -0.00105 -1.09750 D43 1.04771 0.00000 -0.00151 0.00038 -0.00113 1.04658 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.029948 0.001800 NO RMS Displacement 0.006837 0.001200 NO Predicted change in Energy=-1.131133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103322 0.248175 0.023798 2 6 0 0.062693 -0.332142 1.400683 3 6 0 1.367190 -0.112349 2.150190 4 6 0 2.607379 -0.195738 1.558698 5 6 0 3.770663 -0.182331 2.348057 6 6 0 3.759900 -0.092114 3.769423 7 6 0 2.537213 0.043879 4.398406 8 6 0 1.276346 -0.005554 3.632129 9 1 0 0.693449 -0.895199 3.940928 10 17 0 0.229021 1.411159 4.111443 11 1 0 2.453754 0.203197 5.467424 12 8 0 4.962393 -0.101530 4.342635 13 6 0 5.058750 0.020517 5.775313 14 1 0 6.122896 -0.039936 5.996217 15 1 0 4.663793 0.987335 6.104701 16 1 0 4.528259 -0.802447 6.266128 17 1 0 4.746330 -0.243364 1.870328 18 1 0 2.708265 -0.290878 0.482434 19 8 0 -0.770197 -1.002355 1.978185 20 1 0 -1.119427 0.049642 -0.321201 21 1 0 0.083733 1.328638 0.031279 22 1 0 0.604590 -0.203649 -0.682828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503376 0.000000 3 C 2.610350 1.520455 0.000000 4 C 3.146566 2.553234 1.376548 0.000000 5 C 4.538201 3.830013 2.412619 1.405879 0.000000 6 C 5.391658 4.397486 2.889184 2.495264 1.424267 7 C 5.113840 3.905251 2.539259 2.850663 2.403436 8 C 3.871422 2.561047 1.488557 2.471221 2.810998 9 H 4.157650 2.677262 2.067250 3.134867 3.537607 10 Cl 4.262843 3.227226 2.731853 3.841252 4.265205 11 H 6.014460 4.747857 3.504887 3.932034 3.407834 12 O 6.666042 5.719731 4.210988 3.647639 2.324886 13 C 7.731671 6.649988 5.175595 4.882194 3.666933 14 H 8.632415 7.611201 6.116691 5.663454 4.343081 15 H 7.762031 6.711105 5.264509 5.127830 4.034622 16 H 7.843598 6.620802 5.235412 5.120329 4.038537 17 H 5.212524 4.707962 3.393239 2.162057 1.088061 18 H 2.899301 2.800703 2.147502 1.085161 2.149656 19 O 2.414161 1.215072 2.321663 3.497802 4.629110 20 H 1.091288 2.123217 3.509598 4.181305 5.575996 21 H 1.096561 2.152649 2.865919 3.320470 4.609115 22 H 1.097544 2.156660 2.935283 3.005939 4.383006 6 7 8 9 10 6 C 0.000000 7 C 1.381694 0.000000 8 C 2.488852 1.476283 0.000000 9 H 3.174505 2.119109 1.107517 0.000000 10 Cl 3.852780 2.698065 1.825844 2.358825 0.000000 11 H 2.162507 1.084042 2.190474 2.575916 2.871810 12 O 1.332161 2.430175 3.755127 4.360638 4.974584 13 C 2.392340 2.873075 4.347470 4.822795 5.294207 14 H 3.247320 3.926467 5.392508 5.868099 6.355770 15 H 2.726859 2.885116 4.309784 4.897906 4.880564 16 H 2.707118 2.858132 4.260039 4.485636 5.293974 17 H 2.145340 3.369553 3.898883 4.597621 5.307177 18 H 3.456839 3.933975 3.471654 4.047946 4.713098 19 O 4.955688 4.229780 2.813802 2.450735 3.372577 20 H 6.368762 5.970406 4.622942 4.727048 4.829118 21 H 5.431985 5.171264 4.021009 4.539004 4.083584 22 H 5.458110 5.441990 4.371425 4.676030 5.072839 11 12 13 14 15 11 H 0.000000 12 O 2.766094 0.000000 13 C 2.629480 1.441092 0.000000 14 H 3.715015 2.021112 1.088513 0.000000 15 H 2.430075 2.092765 1.095091 1.787746 0.000000 16 H 2.439840 2.092745 1.095258 1.788055 1.802151 17 H 4.288872 2.485780 3.926340 4.354226 4.410368 18 H 5.015876 4.474159 5.799682 6.490337 6.088334 19 O 4.901225 6.266155 7.031434 8.036515 7.107408 20 H 6.804365 7.665687 8.679758 9.610881 8.695811 21 H 6.036166 6.665921 7.710765 8.597964 7.614453 22 H 6.435102 6.652531 7.848400 8.665342 7.997883 16 17 18 19 20 16 H 0.000000 17 H 4.436574 0.000000 18 H 6.084833 2.466215 0.000000 19 O 6.819095 5.569540 3.852684 0.000000 20 H 8.718676 6.268633 3.925941 2.552613 0.000000 21 H 7.947873 5.252914 3.116816 3.154864 1.790996 22 H 8.002608 4.865614 2.406428 3.099833 1.779652 21 22 21 H 0.000000 22 H 1.768938 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.418934 1.214253 -0.555517 2 6 0 2.481936 0.442554 0.331419 3 6 0 0.985504 0.506260 0.069854 4 6 0 0.319314 1.665785 -0.256607 5 6 0 -1.086053 1.690922 -0.285055 6 6 0 -1.902625 0.563773 0.017075 7 6 0 -1.272274 -0.632599 0.300675 8 6 0 0.198988 -0.716690 0.388580 9 1 0 0.490929 -0.974015 1.425473 10 17 0 0.778070 -2.131601 -0.609619 11 1 0 -1.824755 -1.552161 0.456611 12 8 0 -3.214432 0.783892 -0.056157 13 6 0 -4.124655 -0.304084 0.197903 14 1 0 -5.119380 0.127987 0.104637 15 1 0 -3.991087 -1.096723 -0.545809 16 1 0 -3.980867 -0.694840 1.210931 17 1 0 -1.602933 2.611114 -0.549548 18 1 0 0.862046 2.578922 -0.478412 19 8 0 2.822055 -0.231146 1.283704 20 1 0 4.445723 0.990482 -0.261341 21 1 0 3.266152 0.948591 -1.608383 22 1 0 3.251583 2.294835 -0.460970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4120126 0.5122003 0.4104234 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.2472498329 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.27D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000839 0.000024 0.000352 Ang= 0.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296477627 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0064 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 0.000036615 -0.000109716 -0.000066686 2 6 0.000019310 0.000012833 0.000062807 3 6 -0.000032405 0.000026633 -0.000214211 4 6 0.000033723 0.000146912 0.000105298 5 6 -0.000059290 -0.000044599 -0.000038269 6 6 0.000040679 0.000127731 0.000176858 7 6 0.000164748 0.000282107 -0.000039809 8 6 -0.000541286 -0.000598845 -0.000014834 9 1 0.000083074 0.000436313 0.000188741 10 17 0.000472652 -0.000312786 -0.000235775 11 1 -0.000108734 -0.000196337 0.000047321 12 8 0.000044603 -0.000028540 -0.000181703 13 6 -0.000030722 0.000036724 0.000140955 14 1 0.000006414 -0.000005816 -0.000009550 15 1 -0.000009236 -0.000018779 -0.000015357 16 1 0.000000161 -0.000003144 -0.000025171 17 1 0.000008724 0.000023146 0.000003041 18 1 0.000038601 0.000019292 0.000023220 19 8 -0.000071743 0.000116536 0.000072807 20 1 -0.000010837 0.000027683 -0.000021507 21 1 -0.000051823 0.000022903 0.000022037 22 1 -0.000033227 0.000039750 0.000019786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598845 RMS 0.000159406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575749 RMS 0.000106763 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.14D-05 DEPred=-1.13D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 2.8026D+00 1.3703D-01 Trust test= 1.90D+00 RLast= 4.57D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00389 0.00511 0.00890 0.01410 0.01859 Eigenvalues --- 0.02009 0.02085 0.02113 0.02134 0.02138 Eigenvalues --- 0.02188 0.02235 0.03100 0.04201 0.06947 Eigenvalues --- 0.07225 0.07392 0.10209 0.10791 0.11033 Eigenvalues --- 0.15667 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16015 0.16119 0.16198 0.16403 0.20484 Eigenvalues --- 0.21792 0.22744 0.23446 0.24910 0.25126 Eigenvalues --- 0.25651 0.26891 0.30457 0.32208 0.33965 Eigenvalues --- 0.33973 0.34061 0.34075 0.34657 0.34679 Eigenvalues --- 0.34691 0.35309 0.35356 0.35563 0.36307 Eigenvalues --- 0.38352 0.42182 0.42555 0.44590 0.44758 Eigenvalues --- 0.46696 0.48472 0.51645 0.53945 0.94194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.98975785D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39187 -1.42699 -0.05858 0.09370 Iteration 1 RMS(Cart)= 0.00956608 RMS(Int)= 0.00009214 Iteration 2 RMS(Cart)= 0.00008829 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84097 0.00004 -0.00087 -0.00001 -0.00089 2.84008 R2 2.06224 0.00001 0.00008 0.00002 0.00010 2.06233 R3 2.07220 0.00001 0.00000 0.00004 0.00004 2.07224 R4 2.07406 -0.00005 0.00010 -0.00017 -0.00007 2.07399 R5 2.87324 0.00004 0.00130 -0.00030 0.00100 2.87424 R6 2.29615 0.00002 -0.00021 0.00014 -0.00008 2.29608 R7 2.60130 0.00004 -0.00006 -0.00005 -0.00011 2.60119 R8 2.81296 -0.00003 0.00259 -0.00080 0.00180 2.81477 R9 2.65673 0.00004 -0.00039 0.00015 -0.00025 2.65648 R10 2.05066 -0.00002 0.00014 -0.00009 0.00005 2.05071 R11 2.69147 0.00005 0.00133 -0.00022 0.00111 2.69258 R12 2.05614 0.00001 0.00006 0.00002 0.00008 2.05621 R13 2.61102 -0.00008 -0.00132 -0.00011 -0.00144 2.60958 R14 2.51742 -0.00003 0.00061 -0.00027 0.00034 2.51776 R15 2.78977 0.00004 0.00027 0.00058 0.00085 2.79062 R16 2.04854 0.00003 0.00016 0.00003 0.00019 2.04873 R17 2.09290 -0.00034 -0.00236 -0.00082 -0.00318 2.08973 R18 3.45035 -0.00058 0.00289 0.00044 0.00333 3.45368 R19 2.72327 0.00010 -0.00022 0.00010 -0.00012 2.72315 R20 2.05699 0.00000 0.00000 0.00003 0.00003 2.05702 R21 2.06942 -0.00001 0.00004 -0.00003 0.00001 2.06943 R22 2.06974 -0.00001 0.00007 -0.00004 0.00003 2.06977 A1 1.89878 0.00003 0.00072 0.00011 0.00083 1.89961 A2 1.93399 -0.00003 -0.00051 -0.00075 -0.00126 1.93273 A3 1.93855 0.00003 -0.00047 0.00083 0.00037 1.93892 A4 1.91797 -0.00003 0.00004 -0.00032 -0.00028 1.91770 A5 1.89877 -0.00002 -0.00003 0.00032 0.00028 1.89906 A6 1.87548 0.00001 0.00024 -0.00018 0.00006 1.87554 A7 2.08336 0.00010 0.00033 0.00013 0.00046 2.08383 A8 2.18037 -0.00005 0.00173 -0.00066 0.00107 2.18144 A9 2.01923 -0.00005 -0.00200 0.00050 -0.00149 2.01773 A10 2.15604 0.00035 0.00008 0.00121 0.00128 2.15732 A11 2.03618 -0.00018 0.00014 -0.00101 -0.00089 2.03530 A12 2.07957 -0.00016 0.00009 0.00021 0.00032 2.07990 A13 2.09860 0.00005 -0.00042 -0.00013 -0.00054 2.09806 A14 2.11208 0.00002 0.00010 0.00034 0.00044 2.11252 A15 2.07234 -0.00007 0.00034 -0.00021 0.00013 2.07247 A16 2.15877 0.00006 0.00073 0.00002 0.00073 2.15950 A17 2.08853 -0.00002 0.00053 -0.00016 0.00037 2.08890 A18 2.03588 -0.00004 -0.00125 0.00015 -0.00110 2.03478 A19 2.05694 -0.00010 -0.00032 0.00013 -0.00019 2.05675 A20 2.00660 0.00004 -0.00127 0.00033 -0.00094 2.00566 A21 2.21881 0.00006 0.00169 -0.00049 0.00120 2.22001 A22 2.11321 0.00002 0.00087 -0.00015 0.00074 2.11395 A23 2.13118 0.00009 0.00223 -0.00043 0.00180 2.13298 A24 2.03872 -0.00011 -0.00312 0.00057 -0.00255 2.03617 A25 2.05673 0.00013 -0.00060 0.00009 -0.00056 2.05617 A26 1.82562 0.00021 0.00739 0.00316 0.01052 1.83614 A27 1.93053 -0.00014 -0.00751 -0.00232 -0.00988 1.92065 A28 1.90889 -0.00007 0.00248 0.00206 0.00450 1.91338 A29 1.90463 -0.00015 -0.00307 -0.00218 -0.00533 1.89930 A30 1.82161 0.00004 0.00244 -0.00055 0.00196 1.82356 A31 2.08006 -0.00017 -0.00079 -0.00067 -0.00146 2.07860 A32 1.83633 0.00000 0.00028 -0.00001 0.00027 1.83660 A33 1.92803 -0.00001 0.00007 -0.00008 -0.00001 1.92802 A34 1.92782 -0.00003 0.00036 -0.00044 -0.00008 1.92774 A35 1.91833 0.00002 -0.00004 0.00021 0.00017 1.91849 A36 1.91860 0.00002 -0.00026 0.00021 -0.00005 1.91855 A37 1.93253 0.00001 -0.00038 0.00011 -0.00027 1.93226 D1 -3.07166 0.00003 -0.00365 -0.00437 -0.00802 -3.07967 D2 0.09404 -0.00002 -0.00714 -0.00318 -0.01032 0.08372 D3 -0.96125 -0.00001 -0.00345 -0.00516 -0.00861 -0.96986 D4 2.20444 -0.00006 -0.00694 -0.00397 -0.01091 2.19353 D5 1.12203 0.00000 -0.00379 -0.00534 -0.00912 1.11291 D6 -1.99546 -0.00004 -0.00727 -0.00414 -0.01142 -2.00688 D7 -0.72951 0.00006 -0.00301 0.00704 0.00403 -0.72547 D8 2.57541 0.00004 -0.00534 0.00414 -0.00119 2.57422 D9 2.39016 0.00010 0.00023 0.00594 0.00616 2.39632 D10 -0.58812 0.00008 -0.00210 0.00304 0.00094 -0.58718 D11 -2.97243 -0.00005 -0.00187 -0.00114 -0.00300 -2.97543 D12 0.14957 -0.00002 -0.00019 -0.00082 -0.00102 0.14856 D13 0.00201 -0.00003 0.00050 0.00173 0.00224 0.00425 D14 3.12401 0.00000 0.00218 0.00204 0.00423 3.12824 D15 3.01517 0.00014 -0.00216 -0.00019 -0.00235 3.01282 D16 0.89142 -0.00001 -0.01073 -0.00539 -0.01616 0.87527 D17 -1.06051 -0.00010 -0.01411 -0.00537 -0.01943 -1.07994 D18 0.02940 0.00008 -0.00437 -0.00307 -0.00743 0.02197 D19 -2.09435 -0.00007 -0.01294 -0.00826 -0.02123 -2.11558 D20 2.23690 -0.00016 -0.01631 -0.00824 -0.02451 2.21240 D21 0.00593 -0.00002 0.00133 -0.00057 0.00075 0.00668 D22 -3.13588 0.00003 0.00094 0.00102 0.00196 -3.13392 D23 -3.11652 -0.00005 -0.00031 -0.00088 -0.00120 -3.11771 D24 0.02486 0.00000 -0.00069 0.00071 0.00002 0.02488 D25 -0.04725 0.00002 0.00099 0.00079 0.00178 -0.04547 D26 3.13505 0.00004 -0.00162 0.00164 0.00002 3.13507 D27 3.09455 -0.00002 0.00136 -0.00076 0.00060 3.09515 D28 -0.00634 0.00000 -0.00125 0.00009 -0.00116 -0.00750 D29 0.07933 0.00003 -0.00503 -0.00225 -0.00727 0.07206 D30 -3.04880 0.00001 -0.00456 -0.00151 -0.00606 -3.05485 D31 -3.10855 0.00000 -0.00214 -0.00318 -0.00533 -3.11388 D32 0.04651 -0.00002 -0.00168 -0.00245 -0.00412 0.04239 D33 3.11370 -0.00002 0.00298 -0.00115 0.00183 3.11553 D34 0.01726 0.00001 0.00015 -0.00023 -0.00008 0.01718 D35 -0.07206 -0.00008 0.00671 0.00338 0.01011 -0.06196 D36 2.00839 0.00023 0.01809 0.00930 0.02740 2.03578 D37 -2.29206 0.00015 0.02068 0.00858 0.02924 -2.26282 D38 3.05675 -0.00006 0.00630 0.00268 0.00899 3.06574 D39 -1.14599 0.00025 0.01767 0.00859 0.02628 -1.11971 D40 0.83675 0.00017 0.02026 0.00787 0.02812 0.86487 D41 3.11624 0.00001 -0.00094 0.00065 -0.00028 3.11596 D42 -1.09750 0.00002 -0.00079 0.00085 0.00006 -1.09744 D43 1.04658 0.00000 -0.00098 0.00064 -0.00034 1.04624 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.044574 0.001800 NO RMS Displacement 0.009574 0.001200 NO Predicted change in Energy=-1.516975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104999 0.245130 0.024447 2 6 0 0.062203 -0.335778 1.400427 3 6 0 1.367548 -0.116637 2.149719 4 6 0 2.607962 -0.194862 1.558129 5 6 0 3.770661 -0.178639 2.348064 6 6 0 3.759833 -0.091512 3.770209 7 6 0 2.537151 0.036183 4.399268 8 6 0 1.275887 -0.009462 3.632539 9 1 0 0.679495 -0.884821 3.950243 10 17 0 0.252609 1.432697 4.094305 11 1 0 2.450803 0.187288 5.469349 12 8 0 4.963167 -0.097623 4.342116 13 6 0 5.058483 0.019445 5.775215 14 1 0 6.122767 -0.037101 5.996570 15 1 0 4.658807 0.983120 6.108121 16 1 0 4.531392 -0.807717 6.262661 17 1 0 4.747054 -0.233698 1.871000 18 1 0 2.709691 -0.286160 0.481585 19 8 0 -0.770214 -1.004549 1.980194 20 1 0 -1.118710 0.040017 -0.323891 21 1 0 0.073710 1.326997 0.035377 22 1 0 0.608374 -0.199362 -0.681277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502908 0.000000 3 C 2.610757 1.520983 0.000000 4 C 3.147369 2.554529 1.376490 0.000000 5 C 4.538669 3.830844 2.412081 1.405748 0.000000 6 C 5.392679 4.398636 2.889575 2.496154 1.424852 7 C 5.115044 3.905992 2.540038 2.851397 2.403150 8 C 3.871690 2.561608 1.489511 2.472241 2.811119 9 H 4.159819 2.680310 2.074949 3.149166 3.552602 10 Cl 4.254638 3.228117 2.724874 3.824766 4.245286 11 H 6.015183 4.747119 3.505104 3.932986 3.408570 12 O 6.666787 5.720987 4.211346 3.647879 2.324839 13 C 7.731999 6.650396 5.175494 4.882089 3.666481 14 H 8.633132 7.612107 6.116918 5.663788 4.343274 15 H 7.762059 6.710488 5.264104 5.127966 4.034417 16 H 7.843463 6.621004 5.234862 5.119354 4.037142 17 H 5.213583 4.709531 3.392999 2.162200 1.088102 18 H 2.900643 2.802843 2.147733 1.085187 2.149642 19 O 2.414364 1.215031 2.321024 3.499401 4.630011 20 H 1.091339 2.123452 3.510665 4.181537 5.576118 21 H 1.096582 2.151352 2.868543 3.325246 4.613340 22 H 1.097508 2.156480 2.932189 3.002218 4.379200 6 7 8 9 10 6 C 0.000000 7 C 1.380932 0.000000 8 C 2.489111 1.476735 0.000000 9 H 3.185944 2.121499 1.105836 0.000000 10 Cl 3.837822 2.694882 1.827607 2.360906 0.000000 11 H 2.162954 1.084142 2.189295 2.568002 2.876430 12 O 1.332339 2.430375 3.755969 4.372996 4.959097 13 C 2.391412 2.872390 4.347405 4.829467 5.283859 14 H 3.247014 3.925988 5.392741 5.876674 6.343317 15 H 2.725587 2.884145 4.307885 4.896996 4.865404 16 H 2.705655 2.856815 4.260641 4.493365 5.294261 17 H 2.145184 3.368775 3.899013 4.614353 5.283938 18 H 3.457706 3.934706 3.472876 4.063457 4.695048 19 O 4.955716 4.227731 2.811934 2.448895 3.384642 20 H 6.370176 5.972735 4.624919 4.728329 4.831204 21 H 5.435866 5.174774 4.021309 4.537102 4.064244 22 H 5.455186 5.439449 4.369284 4.682510 5.059286 11 12 13 14 15 11 H 0.000000 12 O 2.768357 0.000000 13 C 2.630916 1.441028 0.000000 14 H 3.716400 2.021276 1.088529 0.000000 15 H 2.432418 2.092706 1.095097 1.787868 0.000000 16 H 2.438899 2.092643 1.095274 1.788052 1.802003 17 H 4.289302 2.484278 3.924788 4.353340 4.409267 18 H 5.016868 4.474080 5.799373 6.490468 6.088352 19 O 4.895879 6.266805 7.030253 8.036195 7.103864 20 H 6.806229 7.666798 8.680854 9.612136 8.697122 21 H 6.039666 6.669657 7.713844 8.601609 7.617059 22 H 6.432282 6.648988 7.844593 8.661899 7.993760 16 17 18 19 20 16 H 0.000000 17 H 4.434264 0.000000 18 H 6.083703 2.466591 0.000000 19 O 6.818012 5.571928 3.856378 0.000000 20 H 8.719230 6.268943 3.925791 2.553698 0.000000 21 H 7.950282 5.257891 3.122463 3.151289 1.790882 22 H 7.998652 4.862506 2.403189 3.103588 1.779844 21 22 21 H 0.000000 22 H 1.768963 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.423483 1.202028 -0.554541 2 6 0 2.484701 0.438450 0.336732 3 6 0 0.987840 0.503896 0.074985 4 6 0 0.323433 1.661037 -0.263118 5 6 0 -1.081739 1.686532 -0.294273 6 6 0 -1.900558 0.562854 0.017316 7 6 0 -1.272227 -0.630110 0.315658 8 6 0 0.199486 -0.717206 0.400637 9 1 0 0.496716 -0.988118 1.430751 10 17 0 0.767180 -2.120819 -0.622957 11 1 0 -1.824490 -1.547480 0.485366 12 8 0 -3.211915 0.784976 -0.060988 13 6 0 -4.123321 -0.299273 0.204168 14 1 0 -5.117705 0.132243 0.104719 15 1 0 -3.989144 -1.100563 -0.530113 16 1 0 -3.981102 -0.678595 1.221770 17 1 0 -1.598075 2.603875 -0.569672 18 1 0 0.867139 2.571391 -0.493922 19 8 0 2.821925 -0.232302 1.292071 20 1 0 4.449853 0.984409 -0.254162 21 1 0 3.275194 0.922919 -1.604589 22 1 0 3.252901 2.283198 -0.473936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4167426 0.5117437 0.4114591 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.4590769399 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000142 0.000852 Ang= -0.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296501595 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0064 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 0.000006138 -0.000231023 -0.000240448 2 6 0.000296857 0.000207850 0.000492614 3 6 -0.000040448 -0.000247325 0.000116748 4 6 -0.000153286 0.000226807 -0.000022743 5 6 0.000136939 0.000051286 0.000331124 6 6 0.000361298 0.000067083 -0.000393900 7 6 -0.000299764 0.000189783 0.000309788 8 6 -0.000085104 -0.000199730 -0.000728265 9 1 -0.000182142 0.000166416 0.000085791 10 17 0.000228202 -0.000254324 -0.000029355 11 1 0.000113040 -0.000069635 -0.000011445 12 8 -0.000133270 -0.000066014 -0.000068055 13 6 0.000030634 0.000023681 0.000200448 14 1 -0.000001638 0.000003709 -0.000018039 15 1 0.000001318 -0.000011280 -0.000024257 16 1 0.000022594 -0.000008866 -0.000021438 17 1 -0.000028039 -0.000021511 -0.000047306 18 1 0.000036458 -0.000007096 0.000052455 19 8 -0.000249078 0.000014041 -0.000013166 20 1 0.000011994 0.000037223 0.000023799 21 1 -0.000036839 0.000046978 0.000009240 22 1 -0.000035864 0.000081947 -0.000003590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728265 RMS 0.000183221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477958 RMS 0.000104808 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.40D-05 DEPred=-1.52D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 2.8026D+00 2.3534D-01 Trust test= 1.58D+00 RLast= 7.84D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00284 0.00513 0.00710 0.01408 0.01791 Eigenvalues --- 0.02008 0.02084 0.02098 0.02133 0.02137 Eigenvalues --- 0.02188 0.02232 0.03272 0.04013 0.07070 Eigenvalues --- 0.07274 0.07494 0.10212 0.10790 0.11095 Eigenvalues --- 0.15774 0.15993 0.15997 0.16000 0.16006 Eigenvalues --- 0.16028 0.16173 0.16218 0.16669 0.20451 Eigenvalues --- 0.21705 0.22495 0.23463 0.24880 0.25334 Eigenvalues --- 0.25897 0.27212 0.30983 0.32350 0.33968 Eigenvalues --- 0.33973 0.34067 0.34076 0.34657 0.34680 Eigenvalues --- 0.34712 0.35356 0.35487 0.35700 0.36041 Eigenvalues --- 0.38444 0.42184 0.42558 0.44253 0.45525 Eigenvalues --- 0.46374 0.47495 0.53224 0.53912 0.94418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.51310900D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09904 -1.84503 0.45786 0.42418 -0.13605 Iteration 1 RMS(Cart)= 0.01034604 RMS(Int)= 0.00005002 Iteration 2 RMS(Cart)= 0.00006903 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84008 0.00017 -0.00024 0.00053 0.00030 2.84038 R2 2.06233 -0.00003 -0.00012 0.00006 -0.00006 2.06227 R3 2.07224 0.00004 0.00014 0.00007 0.00021 2.07245 R4 2.07399 -0.00005 -0.00012 -0.00015 -0.00027 2.07372 R5 2.87424 -0.00015 -0.00005 0.00002 -0.00003 2.87421 R6 2.29608 0.00016 0.00001 0.00022 0.00022 2.29630 R7 2.60119 -0.00001 -0.00005 -0.00033 -0.00038 2.60081 R8 2.81477 -0.00048 0.00032 -0.00047 -0.00015 2.81462 R9 2.65648 0.00017 -0.00003 0.00047 0.00044 2.65692 R10 2.05071 -0.00005 -0.00011 0.00000 -0.00011 2.05059 R11 2.69258 -0.00022 0.00007 -0.00016 -0.00010 2.69248 R12 2.05621 0.00000 0.00009 -0.00006 0.00003 2.05624 R13 2.60958 0.00023 -0.00038 0.00043 0.00005 2.60963 R14 2.51776 -0.00005 -0.00008 0.00021 0.00013 2.51788 R15 2.79062 0.00014 0.00110 -0.00003 0.00108 2.79170 R16 2.04873 -0.00003 0.00005 -0.00009 -0.00004 2.04869 R17 2.08973 -0.00001 -0.00159 -0.00020 -0.00179 2.08794 R18 3.45368 -0.00034 -0.00028 0.00100 0.00073 3.45440 R19 2.72315 0.00015 0.00032 0.00017 0.00049 2.72364 R20 2.05702 -0.00001 -0.00001 -0.00002 -0.00003 2.05699 R21 2.06943 -0.00001 -0.00003 -0.00002 -0.00005 2.06939 R22 2.06977 -0.00002 -0.00003 -0.00003 -0.00005 2.06971 A1 1.89961 -0.00002 -0.00019 0.00029 0.00010 1.89972 A2 1.93273 -0.00002 -0.00075 -0.00023 -0.00098 1.93175 A3 1.93892 0.00011 0.00100 0.00031 0.00131 1.94023 A4 1.91770 -0.00003 -0.00061 -0.00032 -0.00094 1.91676 A5 1.89906 -0.00001 0.00045 0.00012 0.00056 1.89962 A6 1.87554 -0.00003 0.00012 -0.00018 -0.00006 1.87548 A7 2.08383 0.00008 0.00018 0.00029 0.00046 2.08429 A8 2.18144 -0.00023 -0.00023 -0.00085 -0.00108 2.18036 A9 2.01773 0.00015 0.00005 0.00059 0.00064 2.01838 A10 2.15732 0.00030 0.00172 0.00045 0.00216 2.15948 A11 2.03530 -0.00027 -0.00086 -0.00031 -0.00119 2.03410 A12 2.07990 -0.00003 -0.00017 0.00017 -0.00001 2.07989 A13 2.09806 0.00006 0.00017 -0.00014 0.00004 2.09810 A14 2.11252 0.00002 0.00039 0.00002 0.00041 2.11294 A15 2.07247 -0.00007 -0.00054 0.00010 -0.00045 2.07202 A16 2.15950 -0.00001 0.00037 0.00008 0.00045 2.15996 A17 2.08890 -0.00005 -0.00023 -0.00017 -0.00040 2.08850 A18 2.03478 0.00006 -0.00014 0.00008 -0.00006 2.03472 A19 2.05675 -0.00008 -0.00035 -0.00014 -0.00048 2.05626 A20 2.00566 0.00012 -0.00002 0.00008 0.00006 2.00573 A21 2.22001 -0.00005 0.00037 0.00013 0.00051 2.22052 A22 2.11395 -0.00006 0.00041 -0.00006 0.00034 2.11429 A23 2.13298 -0.00009 0.00043 -0.00026 0.00017 2.13314 A24 2.03617 0.00014 -0.00083 0.00030 -0.00053 2.03564 A25 2.05617 0.00011 -0.00021 0.00021 0.00000 2.05617 A26 1.83614 0.00002 0.00659 0.00081 0.00740 1.84353 A27 1.92065 0.00003 -0.00428 -0.00095 -0.00525 1.91540 A28 1.91338 0.00006 0.00174 0.00202 0.00374 1.91712 A29 1.89930 -0.00017 -0.00412 -0.00122 -0.00533 1.89398 A30 1.82356 -0.00007 0.00081 -0.00089 -0.00009 1.82348 A31 2.07860 0.00010 -0.00075 0.00086 0.00011 2.07870 A32 1.83660 -0.00002 -0.00015 0.00010 -0.00005 1.83655 A33 1.92802 -0.00002 -0.00014 -0.00010 -0.00024 1.92778 A34 1.92774 -0.00001 -0.00027 0.00027 0.00000 1.92774 A35 1.91849 0.00001 0.00026 -0.00013 0.00012 1.91862 A36 1.91855 0.00001 0.00015 -0.00016 -0.00002 1.91854 A37 1.93226 0.00003 0.00015 0.00003 0.00017 1.93244 D1 -3.07967 0.00002 -0.00825 -0.00084 -0.00909 -3.08877 D2 0.08372 0.00003 -0.00802 -0.00279 -0.01080 0.07291 D3 -0.96986 -0.00005 -0.00960 -0.00119 -0.01080 -0.98066 D4 2.19353 -0.00004 -0.00937 -0.00314 -0.01251 2.18102 D5 1.11291 -0.00003 -0.00930 -0.00136 -0.01066 1.10225 D6 -2.00688 -0.00002 -0.00907 -0.00331 -0.01237 -2.01925 D7 -0.72547 0.00013 0.01427 0.00679 0.02106 -0.70441 D8 2.57422 0.00008 0.00940 0.00452 0.01390 2.58813 D9 2.39632 0.00011 0.01403 0.00854 0.02259 2.41891 D10 -0.58718 0.00006 0.00917 0.00627 0.01544 -0.57174 D11 -2.97543 -0.00004 -0.00388 -0.00044 -0.00435 -2.97978 D12 0.14856 -0.00004 -0.00259 -0.00165 -0.00425 0.14431 D13 0.00425 -0.00001 0.00106 0.00184 0.00289 0.00714 D14 3.12824 -0.00001 0.00235 0.00063 0.00299 3.13123 D15 3.01282 0.00011 0.00118 -0.00128 -0.00011 3.01272 D16 0.87527 -0.00006 -0.00625 -0.00471 -0.01097 0.86430 D17 -1.07994 0.00000 -0.00856 -0.00367 -0.01225 -1.09219 D18 0.02197 0.00003 -0.00367 -0.00347 -0.00713 0.01484 D19 -2.11558 -0.00014 -0.01110 -0.00690 -0.01799 -2.13357 D20 2.21240 -0.00008 -0.01341 -0.00586 -0.01928 2.19312 D21 0.00668 0.00000 0.00037 0.00004 0.00042 0.00710 D22 -3.13392 -0.00001 0.00152 -0.00204 -0.00052 -3.13443 D23 -3.11771 -0.00001 -0.00090 0.00122 0.00031 -3.11740 D24 0.02488 -0.00001 0.00024 -0.00086 -0.00062 0.02425 D25 -0.04547 0.00001 0.00097 -0.00018 0.00080 -0.04467 D26 3.13507 0.00000 0.00071 -0.00209 -0.00138 3.13368 D27 3.09515 0.00001 -0.00014 0.00184 0.00171 3.09686 D28 -0.00750 0.00000 -0.00041 -0.00006 -0.00047 -0.00797 D29 0.07206 0.00000 -0.00374 -0.00162 -0.00536 0.06670 D30 -3.05485 -0.00001 -0.00400 0.00030 -0.00371 -3.05856 D31 -3.11388 0.00001 -0.00345 0.00055 -0.00289 -3.11677 D32 0.04239 0.00001 -0.00370 0.00247 -0.00124 0.04115 D33 3.11553 -0.00001 -0.00027 0.00131 0.00104 3.11657 D34 0.01718 -0.00002 -0.00055 -0.00080 -0.00136 0.01582 D35 -0.06196 -0.00002 0.00509 0.00340 0.00848 -0.05347 D36 2.03578 0.00013 0.01523 0.00629 0.02151 2.05729 D37 -2.26282 -0.00001 0.01487 0.00564 0.02050 -2.24232 D38 3.06574 -0.00002 0.00536 0.00157 0.00693 3.07267 D39 -1.11971 0.00014 0.01550 0.00446 0.01995 -1.09975 D40 0.86487 -0.00001 0.01514 0.00382 0.01894 0.88382 D41 3.11596 0.00002 0.00114 0.00128 0.00242 3.11838 D42 -1.09744 0.00001 0.00128 0.00113 0.00241 -1.09503 D43 1.04624 0.00002 0.00119 0.00128 0.00247 1.04871 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.033264 0.001800 NO RMS Displacement 0.010350 0.001200 NO Predicted change in Energy=-4.919138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102848 0.235784 0.020873 2 6 0 0.059270 -0.332476 1.402901 3 6 0 1.365942 -0.116827 2.150861 4 6 0 2.606211 -0.187249 1.558447 5 6 0 3.769434 -0.169401 2.347985 6 6 0 3.759618 -0.088845 3.770473 7 6 0 2.536601 0.029511 4.400763 8 6 0 1.274666 -0.012566 3.633833 9 1 0 0.668493 -0.878215 3.956303 10 17 0 0.269382 1.444521 4.089749 11 1 0 2.449767 0.171920 5.471975 12 8 0 4.963505 -0.093855 4.341381 13 6 0 5.059781 0.015637 5.775275 14 1 0 6.124632 -0.035848 5.995064 15 1 0 4.654735 0.975056 6.113853 16 1 0 4.538222 -0.817407 6.258573 17 1 0 4.745614 -0.218785 1.869834 18 1 0 2.708245 -0.273471 0.481573 19 8 0 -0.780297 -0.986946 1.988892 20 1 0 -1.115177 0.027408 -0.329444 21 1 0 0.074236 1.318082 0.023887 22 1 0 0.613641 -0.213074 -0.678683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503064 0.000000 3 C 2.611231 1.520967 0.000000 4 C 3.143579 2.555816 1.376292 0.000000 5 C 4.535879 3.832114 2.412135 1.405979 0.000000 6 C 5.392915 4.399697 2.890261 2.496616 1.424801 7 C 5.117878 3.905814 2.540456 2.851418 2.402777 8 C 3.874623 2.560584 1.489432 2.471993 2.811026 9 H 4.162160 2.681203 2.079848 3.159414 3.564399 10 Cl 4.260910 3.228160 2.720210 3.811946 4.229521 11 H 6.019505 4.746184 3.505403 3.933088 3.408421 12 O 6.666587 5.722161 4.212050 3.648325 2.324896 13 C 7.733974 6.651613 5.176714 4.882910 3.666818 14 H 8.634017 7.613446 6.117972 5.664431 4.343498 15 H 7.765663 6.709770 5.264378 5.128267 4.034266 16 H 7.845868 6.623724 5.237124 5.120639 4.037777 17 H 5.208922 4.710921 3.392868 2.162175 1.088115 18 H 2.893757 2.805244 2.147751 1.085128 2.149522 19 O 2.413940 1.215150 2.321569 3.506171 4.636527 20 H 1.091308 2.123643 3.511221 4.178390 5.573759 21 H 1.096694 2.150871 2.872541 3.321415 4.611782 22 H 1.097364 2.157446 2.929426 2.995956 4.372832 6 7 8 9 10 6 C 0.000000 7 C 1.380957 0.000000 8 C 2.489874 1.477305 0.000000 9 H 3.195730 2.123991 1.104890 0.000000 10 Cl 3.825558 2.690588 1.827992 2.360550 0.000000 11 H 2.163057 1.084120 2.189444 2.563783 2.878218 12 O 1.332406 2.430763 3.756962 4.382994 4.946181 13 C 2.391772 2.873311 4.348984 4.836429 5.275474 14 H 3.247292 3.926835 5.394267 5.885200 6.332903 15 H 2.724802 2.883613 4.307060 4.896913 4.852702 16 H 2.706966 2.859233 4.264718 4.503215 5.295574 17 H 2.145111 3.368529 3.898936 4.627215 5.266048 18 H 3.457793 3.934629 3.472745 4.074316 4.681718 19 O 4.958976 4.225176 2.806799 2.445715 3.380452 20 H 6.370751 5.975813 4.628230 4.729615 4.842983 21 H 5.440441 5.184660 4.030306 4.543210 4.072506 22 H 5.450467 5.436671 4.367488 4.682789 5.060047 11 12 13 14 15 11 H 0.000000 12 O 2.769072 0.000000 13 C 2.632221 1.441288 0.000000 14 H 3.717717 2.021447 1.088515 0.000000 15 H 2.432883 2.092741 1.095072 1.787913 0.000000 16 H 2.441136 2.092849 1.095245 1.788006 1.802066 17 H 4.289404 2.484276 3.925064 4.353468 4.409673 18 H 5.016901 4.473989 5.799706 6.490512 6.088532 19 O 4.889596 6.270811 7.031954 8.039405 7.099600 20 H 6.810740 7.666922 8.683193 9.613440 8.700919 21 H 6.052975 6.673775 7.722079 8.607867 7.627996 22 H 6.430410 6.643536 7.840539 8.656866 7.992536 16 17 18 19 20 16 H 0.000000 17 H 4.434229 0.000000 18 H 6.084275 2.465995 0.000000 19 O 6.822430 5.580317 3.866650 0.000000 20 H 8.722190 6.264688 3.920056 2.552595 0.000000 21 H 7.959824 5.252738 3.111354 3.147162 1.790359 22 H 7.993314 4.854706 2.395247 3.107716 1.780060 21 22 21 H 0.000000 22 H 1.768898 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.426174 1.206913 -0.542804 2 6 0 2.487258 0.432460 0.339161 3 6 0 0.990207 0.501788 0.079600 4 6 0 0.327303 1.657187 -0.266506 5 6 0 -1.078032 1.683658 -0.299831 6 6 0 -1.898743 0.563134 0.017844 7 6 0 -1.271779 -0.628124 0.325840 8 6 0 0.200522 -0.717621 0.408006 9 1 0 0.502463 -1.000794 1.432421 10 17 0 0.756411 -2.112626 -0.634349 11 1 0 -1.825003 -1.543250 0.504182 12 8 0 -3.209791 0.786812 -0.062327 13 6 0 -4.123274 -0.294262 0.209959 14 1 0 -5.116869 0.137683 0.104808 15 1 0 -3.988370 -1.101637 -0.517453 16 1 0 -3.983712 -0.665240 1.230968 17 1 0 -1.592842 2.600064 -0.581191 18 1 0 0.871652 2.565810 -0.502285 19 8 0 2.825972 -0.251839 1.284464 20 1 0 4.452327 0.992053 -0.239821 21 1 0 3.283948 0.932673 -1.595088 22 1 0 3.250155 2.286690 -0.457328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4206475 0.5116375 0.4119189 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.6687073009 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001616 -0.000236 0.000780 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296517000 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0064 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 0.000013220 -0.000131615 -0.000192093 2 6 0.000274303 0.000149094 0.000464512 3 6 0.000010174 -0.000262544 0.000103195 4 6 -0.000190113 0.000215819 -0.000081439 5 6 0.000184567 -0.000008654 0.000333613 6 6 0.000322288 -0.000017058 -0.000384797 7 6 -0.000346335 0.000019423 0.000180274 8 6 0.000333720 -0.000132926 -0.000536373 9 1 -0.000217654 -0.000014757 -0.000011991 10 17 -0.000108749 0.000121763 0.000133568 11 1 0.000133303 0.000012093 -0.000000654 12 8 -0.000172064 -0.000040970 0.000014834 13 6 -0.000010113 0.000039430 0.000060201 14 1 0.000006183 0.000005724 -0.000025023 15 1 0.000006786 -0.000009943 -0.000001744 16 1 0.000001157 -0.000014397 -0.000027119 17 1 -0.000023852 0.000006386 -0.000038954 18 1 0.000022226 -0.000004641 0.000031259 19 8 -0.000214565 -0.000014799 -0.000051037 20 1 0.000014035 0.000015979 0.000044801 21 1 -0.000019081 0.000025275 -0.000002240 22 1 -0.000019436 0.000041319 -0.000012795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536373 RMS 0.000161001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345955 RMS 0.000084248 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.54D-05 DEPred=-4.92D-06 R= 3.13D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 2.8026D+00 2.1590D-01 Trust test= 3.13D+00 RLast= 7.20D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00504 0.00570 0.01403 0.01779 Eigenvalues --- 0.02024 0.02099 0.02127 0.02135 0.02147 Eigenvalues --- 0.02196 0.02249 0.03299 0.04033 0.07119 Eigenvalues --- 0.07322 0.07441 0.10216 0.10791 0.11552 Eigenvalues --- 0.15851 0.15992 0.15994 0.16001 0.16012 Eigenvalues --- 0.16038 0.16197 0.16223 0.16786 0.19669 Eigenvalues --- 0.21678 0.22522 0.23544 0.24731 0.25303 Eigenvalues --- 0.25738 0.26137 0.30195 0.32331 0.33965 Eigenvalues --- 0.33973 0.34046 0.34077 0.34645 0.34681 Eigenvalues --- 0.34703 0.35355 0.35449 0.35672 0.37522 Eigenvalues --- 0.38385 0.42196 0.42509 0.42986 0.44997 Eigenvalues --- 0.46710 0.46925 0.53347 0.54798 0.94215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.75371510D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08207 -1.04087 -0.79445 0.88778 -0.13452 Iteration 1 RMS(Cart)= 0.01430681 RMS(Int)= 0.00008396 Iteration 2 RMS(Cart)= 0.00013452 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84038 0.00013 0.00071 0.00004 0.00075 2.84113 R2 2.06227 -0.00003 -0.00002 -0.00015 -0.00017 2.06210 R3 2.07245 0.00002 0.00019 0.00005 0.00024 2.07269 R4 2.07372 -0.00002 -0.00038 0.00011 -0.00027 2.07345 R5 2.87421 -0.00018 -0.00048 -0.00015 -0.00064 2.87357 R6 2.29630 0.00013 0.00037 0.00000 0.00037 2.29667 R7 2.60081 -0.00003 -0.00039 -0.00018 -0.00057 2.60025 R8 2.81462 -0.00035 -0.00134 0.00050 -0.00084 2.81378 R9 2.65692 0.00015 0.00068 0.00019 0.00088 2.65779 R10 2.05059 -0.00003 -0.00016 0.00002 -0.00015 2.05045 R11 2.69248 -0.00024 -0.00063 -0.00012 -0.00075 2.69173 R12 2.05624 0.00000 -0.00002 0.00002 0.00000 2.05624 R13 2.60963 0.00019 0.00053 0.00003 0.00056 2.61019 R14 2.51788 -0.00015 -0.00015 -0.00022 -0.00037 2.51751 R15 2.79170 -0.00001 0.00093 -0.00039 0.00053 2.79223 R16 2.04869 -0.00001 -0.00009 0.00006 -0.00003 2.04866 R17 2.08794 0.00013 -0.00105 0.00016 -0.00089 2.08705 R18 3.45440 0.00019 0.00000 0.00122 0.00122 3.45563 R19 2.72364 0.00002 0.00056 -0.00020 0.00037 2.72400 R20 2.05699 0.00000 -0.00002 -0.00001 -0.00003 2.05697 R21 2.06939 -0.00001 -0.00007 0.00001 -0.00006 2.06932 R22 2.06971 0.00000 -0.00009 0.00005 -0.00005 2.06967 A1 1.89972 -0.00006 0.00006 -0.00071 -0.00065 1.89906 A2 1.93175 0.00001 -0.00096 0.00046 -0.00050 1.93125 A3 1.94023 0.00007 0.00155 -0.00005 0.00150 1.94173 A4 1.91676 -0.00001 -0.00099 -0.00003 -0.00102 1.91574 A5 1.89962 0.00001 0.00057 0.00006 0.00063 1.90025 A6 1.87548 -0.00002 -0.00023 0.00028 0.00005 1.87553 A7 2.08429 0.00001 0.00042 -0.00018 0.00024 2.08453 A8 2.18036 -0.00020 -0.00196 -0.00017 -0.00213 2.17823 A9 2.01838 0.00019 0.00155 0.00035 0.00189 2.02027 A10 2.15948 0.00014 0.00230 -0.00013 0.00216 2.16164 A11 2.03410 -0.00020 -0.00140 0.00000 -0.00142 2.03268 A12 2.07989 0.00006 0.00000 0.00025 0.00023 2.08011 A13 2.09810 0.00001 0.00012 -0.00012 0.00000 2.09810 A14 2.11294 0.00002 0.00040 0.00014 0.00054 2.11347 A15 2.07202 -0.00003 -0.00053 -0.00003 -0.00056 2.07146 A16 2.15996 -0.00007 0.00017 -0.00012 0.00005 2.16001 A17 2.08850 -0.00001 -0.00057 0.00003 -0.00054 2.08796 A18 2.03472 0.00008 0.00041 0.00008 0.00049 2.03522 A19 2.05626 0.00002 -0.00033 0.00014 -0.00019 2.05607 A20 2.00573 0.00012 0.00065 -0.00004 0.00061 2.00634 A21 2.22052 -0.00014 -0.00028 -0.00012 -0.00040 2.22012 A22 2.11429 -0.00003 -0.00005 0.00019 0.00013 2.11443 A23 2.13314 -0.00012 -0.00077 -0.00002 -0.00078 2.13236 A24 2.03564 0.00015 0.00079 -0.00020 0.00060 2.03624 A25 2.05617 0.00002 0.00031 -0.00029 0.00002 2.05618 A26 1.84353 -0.00007 0.00483 0.00041 0.00523 1.84876 A27 1.91540 0.00011 -0.00280 -0.00013 -0.00292 1.91248 A28 1.91712 0.00011 0.00336 0.00085 0.00420 1.92133 A29 1.89398 -0.00009 -0.00442 -0.00069 -0.00507 1.88891 A30 1.82348 -0.00008 -0.00125 -0.00009 -0.00136 1.82212 A31 2.07870 0.00000 0.00026 -0.00018 0.00008 2.07878 A32 1.83655 -0.00003 -0.00008 -0.00032 -0.00040 1.83615 A33 1.92778 0.00001 -0.00028 0.00030 0.00002 1.92780 A34 1.92774 -0.00003 -0.00022 -0.00009 -0.00031 1.92743 A35 1.91862 0.00001 0.00016 -0.00005 0.00011 1.91872 A36 1.91854 0.00002 0.00011 0.00010 0.00021 1.91875 A37 1.93244 0.00002 0.00030 0.00004 0.00034 1.93277 D1 -3.08877 0.00000 -0.00773 -0.00003 -0.00777 -3.09654 D2 0.07291 0.00003 -0.00841 -0.00017 -0.00858 0.06434 D3 -0.98066 -0.00004 -0.00953 -0.00023 -0.00976 -0.99042 D4 2.18102 -0.00001 -0.01020 -0.00037 -0.01057 2.17046 D5 1.10225 -0.00001 -0.00943 0.00038 -0.00905 1.09320 D6 -2.01925 0.00001 -0.01011 0.00025 -0.00986 -2.02911 D7 -0.70441 0.00012 0.02247 0.00916 0.03163 -0.67279 D8 2.58813 0.00007 0.01569 0.00829 0.02397 2.61210 D9 2.41891 0.00009 0.02304 0.00928 0.03232 2.45123 D10 -0.57174 0.00004 0.01626 0.00841 0.02467 -0.54707 D11 -2.97978 -0.00001 -0.00358 0.00071 -0.00289 -2.98266 D12 0.14431 -0.00002 -0.00416 -0.00010 -0.00427 0.14005 D13 0.00714 0.00001 0.00326 0.00158 0.00483 0.01197 D14 3.13123 0.00001 0.00268 0.00077 0.00346 3.13469 D15 3.01272 0.00003 0.00044 -0.00163 -0.00120 3.01152 D16 0.86430 -0.00006 -0.00815 -0.00289 -0.01104 0.85326 D17 -1.09219 0.00001 -0.00782 -0.00293 -0.01078 -1.10297 D18 0.01484 -0.00002 -0.00624 -0.00242 -0.00866 0.00618 D19 -2.13357 -0.00011 -0.01483 -0.00368 -0.01850 -2.15208 D20 2.19312 -0.00004 -0.01450 -0.00372 -0.01824 2.17488 D21 0.00710 0.00000 -0.00031 -0.00038 -0.00069 0.00640 D22 -3.13443 0.00001 -0.00087 0.00022 -0.00065 -3.13508 D23 -3.11740 0.00000 0.00025 0.00040 0.00064 -3.11676 D24 0.02425 0.00001 -0.00031 0.00100 0.00068 0.02494 D25 -0.04467 0.00001 0.00053 0.00006 0.00059 -0.04409 D26 3.13368 0.00001 -0.00052 0.00041 -0.00011 3.13358 D27 3.09686 0.00000 0.00107 -0.00053 0.00055 3.09741 D28 -0.00797 0.00000 0.00002 -0.00017 -0.00015 -0.00812 D29 0.06670 -0.00002 -0.00380 -0.00097 -0.00476 0.06193 D30 -3.05856 0.00000 -0.00193 0.00071 -0.00122 -3.05978 D31 -3.11677 -0.00002 -0.00257 -0.00138 -0.00395 -3.12072 D32 0.04115 0.00000 -0.00070 0.00031 -0.00040 0.04075 D33 3.11657 -0.00002 -0.00026 -0.00111 -0.00137 3.11521 D34 0.01582 -0.00002 -0.00143 -0.00071 -0.00215 0.01367 D35 -0.05347 0.00003 0.00661 0.00215 0.00874 -0.04473 D36 2.05729 0.00003 0.01615 0.00320 0.01935 2.07664 D37 -2.24232 -0.00006 0.01403 0.00317 0.01719 -2.22513 D38 3.07267 0.00001 0.00482 0.00055 0.00537 3.07804 D39 -1.09975 0.00001 0.01437 0.00160 0.01598 -1.08377 D40 0.88382 -0.00007 0.01225 0.00157 0.01382 0.89764 D41 3.11838 0.00001 0.00285 -0.00004 0.00281 3.12119 D42 -1.09503 0.00001 0.00284 -0.00012 0.00272 -1.09231 D43 1.04871 0.00001 0.00288 0.00008 0.00295 1.05166 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.054583 0.001800 NO RMS Displacement 0.014316 0.001200 NO Predicted change in Energy=-5.736419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098169 0.221704 0.015417 2 6 0 0.055497 -0.325122 1.407455 3 6 0 1.363681 -0.113570 2.153255 4 6 0 2.603240 -0.173844 1.558940 5 6 0 3.767740 -0.156939 2.347441 6 6 0 3.759429 -0.086681 3.770087 7 6 0 2.536324 0.021464 4.402685 8 6 0 1.273590 -0.014990 3.636240 9 1 0 0.657972 -0.872802 3.960143 10 17 0 0.284234 1.453270 4.093748 11 1 0 2.450856 0.154650 5.475179 12 8 0 4.963531 -0.090984 4.340090 13 6 0 5.060520 0.010314 5.774733 14 1 0 6.125950 -0.035953 5.992789 15 1 0 4.649969 0.965112 6.119577 16 1 0 4.544645 -0.829076 6.253067 17 1 0 4.743261 -0.198889 1.867238 18 1 0 2.704869 -0.252519 0.481530 19 8 0 -0.794851 -0.958062 2.001891 20 1 0 -1.110338 0.012917 -0.334836 21 1 0 0.083015 1.303380 0.002517 22 1 0 0.618709 -0.240423 -0.674816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503463 0.000000 3 C 2.611468 1.520630 0.000000 4 C 3.136325 2.556722 1.375991 0.000000 5 C 4.530669 3.833094 2.412279 1.406442 0.000000 6 C 5.392004 4.399772 2.890411 2.496705 1.424404 7 C 5.121404 3.904616 2.540328 2.851229 2.402549 8 C 3.879189 2.558792 1.488986 2.471513 2.811038 9 H 4.162999 2.679393 2.083100 3.168341 3.575462 10 Cl 4.277356 3.229732 2.717665 3.801386 4.216299 11 H 6.025863 4.744924 3.505577 3.932945 3.407934 12 O 6.664937 5.722234 4.212087 3.648648 2.324847 13 C 7.734758 6.651006 5.176589 4.883139 3.666822 14 H 8.633367 7.613101 6.117782 5.664584 4.343311 15 H 7.769057 6.706562 5.262600 5.126961 4.033155 16 H 7.846537 6.624679 5.238220 5.121837 4.038473 17 H 5.200538 4.711949 3.392735 2.162260 1.088116 18 H 2.880828 2.807450 2.147733 1.085049 2.149525 19 O 2.413150 1.215343 2.322786 3.515427 4.645260 20 H 1.091217 2.123445 3.511035 4.172760 5.569480 21 H 1.096821 2.150960 2.876374 3.310012 4.605258 22 H 1.097223 2.158758 2.927296 2.988723 4.365479 6 7 8 9 10 6 C 0.000000 7 C 1.381253 0.000000 8 C 2.490471 1.477587 0.000000 9 H 3.205174 2.126913 1.104419 0.000000 10 Cl 3.814863 2.686526 1.828640 2.359691 0.000000 11 H 2.162855 1.084106 2.190075 2.562308 2.879065 12 O 1.332210 2.430616 3.757238 4.392429 4.933682 13 C 2.391831 2.873013 4.349095 4.843042 5.265048 14 H 3.247060 3.926466 5.394363 5.893279 6.320584 15 H 2.723864 2.881958 4.304357 4.896644 4.837553 16 H 2.707934 2.860189 4.267355 4.512830 5.293662 17 H 2.145076 3.368623 3.898949 4.639396 5.250705 18 H 3.457486 3.934328 3.472345 4.083539 4.670900 19 O 4.962588 4.221376 2.799809 2.439819 3.369690 20 H 6.369846 5.978489 4.631775 4.728453 4.861256 21 H 5.444527 5.198415 4.044690 4.552928 4.098918 22 H 5.444715 5.433862 4.366337 4.678065 5.071457 11 12 13 14 15 11 H 0.000000 12 O 2.768085 0.000000 13 C 2.630762 1.441481 0.000000 14 H 3.716256 2.021301 1.088499 0.000000 15 H 2.430677 2.092901 1.095038 1.787939 0.000000 16 H 2.440651 2.092780 1.095220 1.788104 1.802228 17 H 4.289213 2.484987 3.925931 4.354141 4.409761 18 H 5.016657 4.473940 5.799670 6.490353 6.087169 19 O 4.882261 6.275186 7.032599 8.042079 7.092249 20 H 6.816045 7.665351 8.683682 9.612756 8.703290 21 H 6.072585 6.676693 7.730851 8.613608 7.641330 22 H 6.429253 6.636949 7.835128 8.650345 7.991755 16 17 18 19 20 16 H 0.000000 17 H 4.435322 0.000000 18 H 6.085051 2.465382 0.000000 19 O 6.826372 5.591526 3.880377 0.000000 20 H 8.722858 6.257685 3.910589 2.550025 0.000000 21 H 7.970125 5.239456 3.086162 3.143607 1.789746 22 H 7.984676 4.845173 2.385235 3.110936 1.780273 21 22 21 H 0.000000 22 H 1.768919 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.427999 1.220771 -0.523923 2 6 0 2.489525 0.425061 0.340087 3 6 0 0.992637 0.499309 0.082928 4 6 0 0.331977 1.653329 -0.270793 5 6 0 -1.073769 1.682123 -0.304383 6 6 0 -1.896330 0.565325 0.019781 7 6 0 -1.271193 -0.625182 0.335624 8 6 0 0.201427 -0.718034 0.413293 9 1 0 0.509653 -1.012553 1.432114 10 17 0 0.743557 -2.107115 -0.645232 11 1 0 -1.826675 -1.537648 0.520373 12 8 0 -3.206915 0.790161 -0.061464 13 6 0 -4.121907 -0.288653 0.215695 14 1 0 -5.114760 0.143715 0.105551 15 1 0 -3.986102 -1.100659 -0.506325 16 1 0 -3.984696 -0.652935 1.239403 17 1 0 -1.586404 2.598018 -0.591328 18 1 0 0.877389 2.559950 -0.511410 19 8 0 2.831483 -0.281147 1.268199 20 1 0 4.453771 1.005083 -0.220565 21 1 0 3.292140 0.963602 -1.581478 22 1 0 3.246474 2.297980 -0.421122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4230012 0.5119816 0.4121889 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.8885210254 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002349 -0.000316 0.000901 Ang= -0.29 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296527063 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0064 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 0.000008068 0.000056315 -0.000063385 2 6 0.000151135 0.000025151 0.000214503 3 6 -0.000011801 -0.000137665 -0.000027591 4 6 -0.000076492 0.000087231 -0.000033208 5 6 0.000096506 0.000034034 0.000107465 6 6 0.000098164 -0.000013502 -0.000214515 7 6 -0.000267064 -0.000061683 -0.000030151 8 6 0.000449179 -0.000261446 -0.000048388 9 1 -0.000098773 -0.000066954 -0.000071098 10 17 -0.000278222 0.000381760 0.000179518 11 1 0.000049799 0.000057890 -0.000013468 12 8 -0.000030678 -0.000014887 0.000103882 13 6 0.000024652 -0.000018474 -0.000077757 14 1 0.000004474 -0.000002144 0.000014075 15 1 0.000000399 -0.000002450 0.000003702 16 1 0.000003381 -0.000003531 0.000008009 17 1 -0.000006683 -0.000000697 -0.000000637 18 1 -0.000002409 -0.000004653 0.000007372 19 8 -0.000086442 -0.000009011 -0.000048961 20 1 -0.000001107 -0.000001416 0.000011397 21 1 -0.000006562 -0.000015465 -0.000017292 22 1 -0.000019524 -0.000028403 -0.000003473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449179 RMS 0.000113449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502985 RMS 0.000064503 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.01D-05 DEPred=-5.74D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 2.8026D+00 2.3630D-01 Trust test= 1.75D+00 RLast= 7.88D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00488 0.00513 0.01404 0.01793 Eigenvalues --- 0.02032 0.02105 0.02130 0.02143 0.02145 Eigenvalues --- 0.02205 0.02234 0.03217 0.04047 0.07036 Eigenvalues --- 0.07162 0.07379 0.10216 0.10794 0.11459 Eigenvalues --- 0.15792 0.15950 0.15994 0.16004 0.16006 Eigenvalues --- 0.16035 0.16054 0.16209 0.16509 0.19196 Eigenvalues --- 0.21648 0.22614 0.23545 0.23936 0.24966 Eigenvalues --- 0.25539 0.26225 0.29959 0.32350 0.33961 Eigenvalues --- 0.33973 0.34035 0.34080 0.34652 0.34683 Eigenvalues --- 0.34701 0.35353 0.35382 0.35604 0.36943 Eigenvalues --- 0.38294 0.42193 0.42509 0.43800 0.44858 Eigenvalues --- 0.46863 0.48260 0.52919 0.54960 0.94020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.38324914D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75796 -0.91101 -0.23186 0.78504 -0.40012 Iteration 1 RMS(Cart)= 0.01066276 RMS(Int)= 0.00004959 Iteration 2 RMS(Cart)= 0.00006940 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84113 0.00007 0.00052 0.00013 0.00065 2.84178 R2 2.06210 0.00000 -0.00015 0.00009 -0.00006 2.06204 R3 2.07269 -0.00002 0.00014 -0.00014 0.00000 2.07269 R4 2.07345 0.00001 -0.00008 -0.00002 -0.00010 2.07335 R5 2.87357 -0.00009 -0.00054 0.00006 -0.00048 2.87309 R6 2.29667 0.00004 0.00020 0.00001 0.00021 2.29688 R7 2.60025 0.00000 -0.00036 0.00004 -0.00032 2.59993 R8 2.81378 -0.00003 -0.00062 0.00024 -0.00038 2.81340 R9 2.65779 0.00006 0.00055 0.00006 0.00061 2.65840 R10 2.05045 -0.00001 -0.00007 -0.00001 -0.00008 2.05036 R11 2.69173 -0.00011 -0.00056 -0.00002 -0.00058 2.69115 R12 2.05624 -0.00001 -0.00001 -0.00001 -0.00002 2.05622 R13 2.61019 0.00013 0.00057 0.00002 0.00059 2.61078 R14 2.51751 0.00002 -0.00022 0.00011 -0.00012 2.51739 R15 2.79223 -0.00014 0.00000 -0.00045 -0.00046 2.79178 R16 2.04866 -0.00001 -0.00005 0.00002 -0.00003 2.04863 R17 2.08705 0.00009 0.00016 -0.00028 -0.00013 2.08692 R18 3.45563 0.00050 0.00086 0.00109 0.00195 3.45758 R19 2.72400 -0.00004 0.00010 -0.00003 0.00007 2.72407 R20 2.05697 0.00001 -0.00003 0.00004 0.00001 2.05697 R21 2.06932 0.00000 -0.00002 0.00000 -0.00002 2.06930 R22 2.06967 0.00000 -0.00001 -0.00001 -0.00002 2.06965 A1 1.89906 -0.00003 -0.00065 0.00011 -0.00054 1.89852 A2 1.93125 0.00005 0.00008 0.00035 0.00042 1.93167 A3 1.94173 -0.00002 0.00066 -0.00039 0.00027 1.94200 A4 1.91574 0.00000 -0.00042 0.00001 -0.00041 1.91533 A5 1.90025 0.00000 0.00030 -0.00037 -0.00007 1.90018 A6 1.87553 0.00001 0.00003 0.00028 0.00031 1.87584 A7 2.08453 0.00000 0.00000 0.00007 0.00007 2.08460 A8 2.17823 -0.00011 -0.00122 -0.00039 -0.00161 2.17663 A9 2.02027 0.00010 0.00121 0.00032 0.00153 2.02181 A10 2.16164 0.00001 0.00068 0.00020 0.00089 2.16253 A11 2.03268 -0.00005 -0.00063 0.00011 -0.00051 2.03217 A12 2.08011 0.00004 0.00029 -0.00021 0.00009 2.08020 A13 2.09810 0.00000 -0.00007 0.00015 0.00008 2.09818 A14 2.11347 0.00000 0.00025 -0.00006 0.00019 2.11366 A15 2.07146 0.00000 -0.00020 -0.00009 -0.00029 2.07117 A16 2.16001 -0.00005 -0.00013 -0.00006 -0.00019 2.15981 A17 2.08796 0.00003 -0.00032 0.00019 -0.00013 2.08783 A18 2.03522 0.00003 0.00045 -0.00013 0.00032 2.03554 A19 2.05607 0.00002 0.00006 -0.00017 -0.00011 2.05597 A20 2.00634 0.00003 0.00034 0.00012 0.00047 2.00680 A21 2.22012 -0.00005 -0.00039 0.00004 -0.00035 2.21977 A22 2.11443 0.00003 -0.00007 0.00026 0.00019 2.11462 A23 2.13236 -0.00006 -0.00074 0.00004 -0.00070 2.13166 A24 2.03624 0.00003 0.00077 -0.00031 0.00047 2.03670 A25 2.05618 -0.00004 -0.00001 -0.00001 -0.00002 2.05616 A26 1.84876 -0.00008 0.00092 0.00041 0.00134 1.85010 A27 1.91248 0.00008 -0.00014 -0.00024 -0.00037 1.91211 A28 1.92133 0.00009 0.00204 0.00050 0.00256 1.92388 A29 1.88891 -0.00002 -0.00176 -0.00067 -0.00242 1.88649 A30 1.82212 -0.00003 -0.00118 0.00004 -0.00114 1.82098 A31 2.07878 0.00006 0.00046 -0.00002 0.00044 2.07922 A32 1.83615 0.00002 -0.00032 0.00041 0.00008 1.83623 A33 1.92780 0.00000 0.00010 -0.00020 -0.00010 1.92770 A34 1.92743 0.00001 -0.00007 0.00005 -0.00002 1.92742 A35 1.91872 -0.00001 -0.00004 0.00000 -0.00004 1.91868 A36 1.91875 -0.00001 0.00008 -0.00008 0.00001 1.91875 A37 1.93277 -0.00001 0.00021 -0.00014 0.00007 1.93284 D1 -3.09654 -0.00001 -0.00231 0.00266 0.00035 -3.09618 D2 0.06434 0.00001 -0.00235 0.00292 0.00057 0.06491 D3 -0.99042 0.00000 -0.00319 0.00296 -0.00023 -0.99065 D4 2.17046 0.00001 -0.00323 0.00322 -0.00001 2.17045 D5 1.09320 0.00002 -0.00267 0.00329 0.00062 1.09382 D6 -2.02911 0.00004 -0.00271 0.00355 0.00084 -2.02827 D7 -0.67279 0.00006 0.01647 0.00538 0.02185 -0.65094 D8 2.61210 0.00005 0.01348 0.00457 0.01806 2.63015 D9 2.45123 0.00005 0.01649 0.00513 0.02161 2.47284 D10 -0.54707 0.00003 0.01350 0.00432 0.01782 -0.52925 D11 -2.98266 0.00000 -0.00027 -0.00058 -0.00084 -2.98351 D12 0.14005 -0.00001 -0.00184 -0.00032 -0.00216 0.13789 D13 0.01197 0.00001 0.00272 0.00028 0.00300 0.01498 D14 3.13469 0.00000 0.00115 0.00053 0.00169 3.13638 D15 3.01152 -0.00001 -0.00144 0.00042 -0.00101 3.01051 D16 0.85326 -0.00003 -0.00494 -0.00057 -0.00550 0.84776 D17 -1.10297 0.00000 -0.00397 -0.00071 -0.00468 -1.10765 D18 0.00618 -0.00002 -0.00431 -0.00038 -0.00469 0.00149 D19 -2.15208 -0.00005 -0.00781 -0.00137 -0.00918 -2.16126 D20 2.17488 -0.00001 -0.00684 -0.00152 -0.00836 2.16652 D21 0.00640 0.00001 -0.00054 0.00031 -0.00023 0.00618 D22 -3.13508 0.00000 -0.00100 0.00000 -0.00100 -3.13609 D23 -3.11676 0.00001 0.00099 0.00006 0.00105 -3.11571 D24 0.02494 0.00000 0.00053 -0.00025 0.00028 0.02521 D25 -0.04409 -0.00001 0.00001 -0.00077 -0.00076 -0.04485 D26 3.13358 -0.00002 -0.00038 -0.00070 -0.00107 3.13250 D27 3.09741 0.00001 0.00046 -0.00047 -0.00001 3.09740 D28 -0.00812 0.00000 0.00007 -0.00040 -0.00032 -0.00844 D29 0.06193 -0.00001 -0.00176 0.00064 -0.00112 0.06082 D30 -3.05978 0.00001 0.00074 0.00092 0.00165 -3.05813 D31 -3.12072 0.00000 -0.00130 0.00056 -0.00074 -3.12146 D32 0.04075 0.00002 0.00120 0.00083 0.00203 0.04278 D33 3.11521 0.00000 -0.00085 0.00011 -0.00074 3.11447 D34 0.01367 -0.00001 -0.00130 0.00020 -0.00110 0.01257 D35 -0.04473 0.00003 0.00388 -0.00010 0.00378 -0.04095 D36 2.07664 -0.00004 0.00687 0.00087 0.00775 2.08439 D37 -2.22513 -0.00004 0.00558 0.00081 0.00640 -2.21873 D38 3.07804 0.00001 0.00150 -0.00036 0.00114 3.07917 D39 -1.08377 -0.00005 0.00449 0.00062 0.00511 -1.07867 D40 0.89764 -0.00005 0.00320 0.00056 0.00376 0.90140 D41 3.12119 0.00000 0.00142 -0.00001 0.00141 3.12260 D42 -1.09231 0.00000 0.00125 0.00011 0.00136 -1.09095 D43 1.05166 0.00000 0.00154 -0.00017 0.00136 1.05302 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.048132 0.001800 NO RMS Displacement 0.010668 0.001200 NO Predicted change in Energy=-1.877102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094510 0.211073 0.011238 2 6 0 0.053104 -0.319528 1.410562 3 6 0 1.361902 -0.109490 2.155193 4 6 0 2.600902 -0.162828 1.559440 5 6 0 3.766442 -0.146827 2.346994 6 6 0 3.759149 -0.084164 3.769691 7 6 0 2.535999 0.018107 4.403855 8 6 0 1.272905 -0.015452 3.638338 9 1 0 0.653415 -0.870849 3.961015 10 17 0 0.289110 1.456288 4.100761 11 1 0 2.451815 0.146914 5.476968 12 8 0 4.963393 -0.089355 4.339242 13 6 0 5.061353 0.005409 5.774303 14 1 0 6.127088 -0.038868 5.991308 15 1 0 4.648432 0.957433 6.123919 16 1 0 4.548233 -0.837674 6.249071 17 1 0 4.741488 -0.184211 1.865478 18 1 0 2.701897 -0.236490 0.481659 19 8 0 -0.804304 -0.937973 2.010319 20 1 0 -1.108186 0.006324 -0.336935 21 1 0 0.095324 1.291011 -0.015487 22 1 0 0.618724 -0.265893 -0.672561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503807 0.000000 3 C 2.611597 1.520376 0.000000 4 C 3.130811 2.556950 1.375823 0.000000 5 C 4.526677 3.833486 2.412467 1.406763 0.000000 6 C 5.391088 4.399507 2.890336 2.496585 1.424095 7 C 5.123661 3.903661 2.539935 2.850903 2.402472 8 C 3.882911 2.558000 1.488786 2.471257 2.811148 9 H 4.163014 2.677525 2.083894 3.171997 3.580532 10 Cl 4.292076 3.232088 2.718046 3.797924 4.211593 11 H 6.030099 4.744159 3.505402 3.932581 3.407530 12 O 6.663652 5.721983 4.212032 3.648844 2.324876 13 C 7.735512 6.650593 5.176592 4.883359 3.666935 14 H 8.633191 7.612837 6.117823 5.664875 4.343423 15 H 7.772865 6.705476 5.262167 5.126582 4.032674 16 H 7.846368 6.624638 5.238587 5.122515 4.039142 17 H 5.194356 4.712347 3.392805 2.162459 1.088104 18 H 2.870802 2.808178 2.147658 1.085006 2.149598 19 O 2.412558 1.215455 2.323751 3.521302 4.650912 20 H 1.091185 2.123328 3.510762 4.169195 5.566770 21 H 1.096821 2.151566 2.877060 3.297266 4.596282 22 H 1.097169 2.159213 2.927962 2.986884 4.363487 6 7 8 9 10 6 C 0.000000 7 C 1.381565 0.000000 8 C 2.490659 1.477345 0.000000 9 H 3.209527 2.128491 1.104352 0.000000 10 Cl 3.811007 2.684910 1.829674 2.359622 0.000000 11 H 2.162710 1.084089 2.190148 2.562849 2.878489 12 O 1.332148 2.430630 3.757183 4.396555 4.928977 13 C 2.392118 2.873274 4.349151 4.846211 5.261189 14 H 3.247270 3.926725 5.394451 5.897065 6.315984 15 H 2.723626 2.881550 4.303348 4.897033 4.831741 16 H 2.708829 2.861165 4.268459 4.517289 5.293168 17 H 2.145001 3.368750 3.899049 4.644900 5.245131 18 H 3.457187 3.933951 3.472103 4.087128 4.667434 19 O 4.964825 4.219091 2.795763 2.436117 3.361248 20 H 6.368950 5.979575 4.633883 4.727055 4.873189 21 H 5.444474 5.206512 4.055118 4.560447 4.124120 22 H 5.443243 5.433838 4.367439 4.673029 5.085189 11 12 13 14 15 11 H 0.000000 12 O 2.767357 0.000000 13 C 2.630232 1.441518 0.000000 14 H 3.715735 2.021399 1.088504 0.000000 15 H 2.429118 2.092854 1.095028 1.787911 0.000000 16 H 2.441419 2.092793 1.095210 1.788104 1.802252 17 H 4.288952 2.485508 3.926472 4.354709 4.409800 18 H 5.016239 4.474032 5.799796 6.490549 6.086835 19 O 4.878211 6.277767 7.033028 8.043684 7.088484 20 H 6.818713 7.664194 8.683919 9.612382 8.705510 21 H 6.085151 6.675865 7.735366 8.615819 7.650777 22 H 6.430189 6.635170 7.834067 8.648743 7.995450 16 17 18 19 20 16 H 0.000000 17 H 4.436243 0.000000 18 H 6.085509 2.465283 0.000000 19 O 6.828377 5.598656 3.888743 0.000000 20 H 8.722550 6.253449 3.904586 2.548263 0.000000 21 H 7.975236 5.225050 3.061803 3.143499 1.789465 22 H 7.979784 4.842055 2.381742 3.110392 1.780159 21 22 21 H 0.000000 22 H 1.769080 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.428484 1.233515 -0.509604 2 6 0 2.490544 0.421191 0.340002 3 6 0 0.993900 0.497759 0.083608 4 6 0 0.334595 1.651109 -0.274147 5 6 0 -1.071440 1.681514 -0.307663 6 6 0 -1.894917 0.566918 0.020374 7 6 0 -1.270701 -0.623612 0.339301 8 6 0 0.201665 -0.718465 0.414736 9 1 0 0.513496 -1.017574 1.431047 10 17 0 0.736793 -2.106684 -0.650249 11 1 0 -1.827604 -1.534876 0.525593 12 8 0 -3.205346 0.792614 -0.059971 13 6 0 -4.121413 -0.284547 0.220242 14 1 0 -5.113886 0.148351 0.108714 15 1 0 -3.986233 -1.098713 -0.499442 16 1 0 -3.984637 -0.645963 1.245014 17 1 0 -1.582876 2.597325 -0.596963 18 1 0 0.880773 2.556625 -0.516984 19 8 0 2.834971 -0.300194 1.255591 20 1 0 4.454211 1.013329 -0.209457 21 1 0 3.293959 0.994965 -1.571684 22 1 0 3.246023 2.308511 -0.387648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4227768 0.5122933 0.4121136 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9333996223 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001482 -0.000187 0.000475 Ang= -0.18 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296530465 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0064 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 -0.000003634 0.000155080 0.000026365 2 6 0.000042064 -0.000040506 0.000031928 3 6 -0.000038326 -0.000009779 -0.000097544 4 6 0.000018956 0.000013611 0.000023877 5 6 0.000010606 0.000004299 -0.000031503 6 6 -0.000021607 -0.000040183 -0.000016448 7 6 -0.000053705 -0.000020427 -0.000062391 8 6 0.000203067 -0.000227274 0.000109692 9 1 0.000000275 -0.000032539 -0.000035840 10 17 -0.000178585 0.000274360 0.000096594 11 1 -0.000000630 0.000026903 -0.000000789 12 8 0.000037760 0.000008372 0.000066680 13 6 -0.000012920 -0.000009158 -0.000093001 14 1 0.000001825 -0.000007708 -0.000002475 15 1 0.000005326 -0.000001441 0.000016856 16 1 -0.000004343 -0.000005608 0.000009771 17 1 0.000002902 0.000017050 0.000008334 18 1 -0.000012916 0.000001609 -0.000006791 19 8 0.000005574 -0.000012167 -0.000012154 20 1 0.000002403 -0.000008616 0.000001248 21 1 0.000006389 -0.000022035 -0.000030151 22 1 -0.000010483 -0.000063842 -0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274360 RMS 0.000067254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342033 RMS 0.000040644 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -3.40D-06 DEPred=-1.88D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 2.8026D+00 1.3561D-01 Trust test= 1.81D+00 RLast= 4.52D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00387 0.00550 0.01411 0.01798 Eigenvalues --- 0.01943 0.02082 0.02109 0.02135 0.02141 Eigenvalues --- 0.02198 0.02234 0.03145 0.03991 0.06830 Eigenvalues --- 0.07129 0.07496 0.10213 0.10793 0.10901 Eigenvalues --- 0.15577 0.15992 0.15994 0.16003 0.16023 Eigenvalues --- 0.16042 0.16054 0.16221 0.16597 0.19530 Eigenvalues --- 0.21619 0.22585 0.23377 0.24065 0.24922 Eigenvalues --- 0.25604 0.26208 0.29931 0.31993 0.33963 Eigenvalues --- 0.33974 0.34043 0.34070 0.34478 0.34673 Eigenvalues --- 0.34699 0.35208 0.35357 0.35512 0.35956 Eigenvalues --- 0.38311 0.42208 0.42536 0.44377 0.44690 Eigenvalues --- 0.46155 0.47389 0.50517 0.53616 0.94041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.61840029D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98942 -1.15998 -0.09241 0.44095 -0.17798 Iteration 1 RMS(Cart)= 0.00832151 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00004689 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84178 0.00003 0.00028 0.00014 0.00042 2.84220 R2 2.06204 0.00000 0.00000 -0.00004 -0.00003 2.06201 R3 2.07269 -0.00002 -0.00009 -0.00003 -0.00012 2.07257 R4 2.07335 0.00003 0.00000 0.00008 0.00009 2.07344 R5 2.87309 -0.00004 -0.00018 -0.00016 -0.00035 2.87275 R6 2.29688 0.00000 0.00007 0.00002 0.00010 2.29697 R7 2.59993 0.00001 -0.00014 -0.00004 -0.00018 2.59975 R8 2.81340 0.00010 0.00013 0.00010 0.00023 2.81363 R9 2.65840 -0.00002 0.00029 -0.00004 0.00025 2.65865 R10 2.05036 0.00001 -0.00002 0.00001 -0.00001 2.05035 R11 2.69115 0.00000 -0.00023 -0.00003 -0.00025 2.69090 R12 2.05622 0.00000 -0.00001 0.00000 -0.00001 2.05621 R13 2.61078 0.00002 0.00022 0.00005 0.00027 2.61105 R14 2.51739 0.00002 -0.00003 -0.00001 -0.00003 2.51736 R15 2.79178 -0.00007 -0.00068 0.00015 -0.00052 2.79125 R16 2.04863 0.00000 0.00002 0.00000 0.00001 2.04864 R17 2.08692 0.00001 -0.00007 -0.00006 -0.00013 2.08680 R18 3.45758 0.00034 0.00213 0.00024 0.00237 3.45995 R19 2.72407 -0.00006 -0.00014 -0.00004 -0.00019 2.72389 R20 2.05697 0.00000 0.00003 -0.00003 0.00000 2.05697 R21 2.06930 0.00001 0.00001 0.00001 0.00002 2.06932 R22 2.06965 0.00001 0.00001 0.00002 0.00003 2.06968 A1 1.89852 -0.00001 -0.00030 -0.00014 -0.00044 1.89808 A2 1.93167 0.00007 0.00054 0.00066 0.00120 1.93287 A3 1.94200 -0.00006 -0.00027 -0.00048 -0.00075 1.94126 A4 1.91533 0.00000 -0.00003 0.00012 0.00009 1.91542 A5 1.90018 -0.00001 -0.00027 -0.00032 -0.00060 1.89958 A6 1.87584 0.00001 0.00033 0.00015 0.00048 1.87632 A7 2.08460 -0.00001 -0.00001 -0.00006 -0.00007 2.08453 A8 2.17663 0.00000 -0.00075 -0.00004 -0.00080 2.17583 A9 2.02181 0.00001 0.00076 0.00009 0.00085 2.02266 A10 2.16253 -0.00002 0.00017 0.00005 0.00022 2.16275 A11 2.03217 0.00002 -0.00011 0.00010 0.00000 2.03217 A12 2.08020 0.00001 0.00011 -0.00009 0.00002 2.08022 A13 2.09818 0.00001 -0.00003 0.00013 0.00010 2.09828 A14 2.11366 -0.00002 0.00006 -0.00013 -0.00007 2.11359 A15 2.07117 0.00001 -0.00005 0.00000 -0.00004 2.07113 A16 2.15981 -0.00002 -0.00019 -0.00002 -0.00021 2.15960 A17 2.08783 0.00002 0.00013 -0.00002 0.00012 2.08795 A18 2.03554 0.00000 0.00006 0.00004 0.00009 2.03563 A19 2.05597 0.00002 0.00002 -0.00003 -0.00001 2.05596 A20 2.00680 -0.00001 0.00017 0.00000 0.00017 2.00698 A21 2.21977 -0.00001 -0.00020 0.00001 -0.00018 2.21959 A22 2.11462 0.00002 0.00021 0.00000 0.00021 2.11483 A23 2.13166 -0.00001 -0.00029 -0.00008 -0.00036 2.13129 A24 2.03670 -0.00002 0.00004 0.00008 0.00012 2.03682 A25 2.05616 -0.00004 -0.00012 -0.00002 -0.00015 2.05602 A26 1.85010 -0.00002 0.00036 0.00043 0.00079 1.85089 A27 1.91211 0.00002 -0.00025 -0.00013 -0.00039 1.91172 A28 1.92388 0.00003 0.00163 0.00010 0.00173 1.92561 A29 1.88649 0.00000 -0.00108 -0.00039 -0.00149 1.88500 A30 1.82098 0.00001 -0.00053 0.00003 -0.00049 1.82049 A31 2.07922 -0.00001 0.00013 0.00000 0.00013 2.07935 A32 1.83623 -0.00001 0.00021 -0.00031 -0.00009 1.83614 A33 1.92770 0.00002 -0.00004 0.00024 0.00020 1.92790 A34 1.92742 0.00001 0.00002 0.00006 0.00008 1.92750 A35 1.91868 -0.00001 -0.00006 -0.00003 -0.00009 1.91859 A36 1.91875 0.00000 -0.00003 -0.00001 -0.00005 1.91871 A37 1.93284 -0.00001 -0.00009 0.00003 -0.00005 1.93278 D1 -3.09618 -0.00001 0.00264 0.00375 0.00638 -3.08980 D2 0.06491 -0.00001 0.00303 0.00418 0.00721 0.07213 D3 -0.99065 0.00002 0.00274 0.00421 0.00696 -0.98369 D4 2.17045 0.00003 0.00314 0.00465 0.00779 2.17823 D5 1.09382 0.00004 0.00334 0.00453 0.00786 1.10168 D6 -2.02827 0.00005 0.00373 0.00496 0.00869 -2.01958 D7 -0.65094 0.00002 0.01140 0.00312 0.01453 -0.63641 D8 2.63015 0.00002 0.00991 0.00258 0.01249 2.64264 D9 2.47284 0.00002 0.01103 0.00273 0.01375 2.48659 D10 -0.52925 0.00002 0.00953 0.00218 0.01171 -0.51754 D11 -2.98351 0.00000 0.00027 -0.00056 -0.00029 -2.98379 D12 0.13789 0.00000 -0.00047 -0.00034 -0.00081 0.13708 D13 0.01498 0.00000 0.00179 0.00002 0.00181 0.01679 D14 3.13638 0.00000 0.00105 0.00024 0.00128 3.13766 D15 3.01051 -0.00001 -0.00119 0.00047 -0.00071 3.00979 D16 0.84776 0.00000 -0.00355 -0.00001 -0.00356 0.84419 D17 -1.10765 -0.00001 -0.00303 -0.00020 -0.00322 -1.11087 D18 0.00149 -0.00001 -0.00261 -0.00006 -0.00267 -0.00118 D19 -2.16126 0.00000 -0.00497 -0.00054 -0.00552 -2.16678 D20 2.16652 -0.00001 -0.00445 -0.00073 -0.00517 2.16134 D21 0.00618 0.00001 -0.00009 0.00023 0.00015 0.00632 D22 -3.13609 0.00001 -0.00040 0.00042 0.00002 -3.13607 D23 -3.11571 0.00000 0.00063 0.00002 0.00066 -3.11505 D24 0.02521 0.00000 0.00032 0.00021 0.00053 0.02575 D25 -0.04485 -0.00001 -0.00075 -0.00044 -0.00118 -0.04603 D26 3.13250 0.00000 -0.00068 -0.00008 -0.00076 3.13174 D27 3.09740 -0.00001 -0.00044 -0.00062 -0.00106 3.09634 D28 -0.00844 -0.00001 -0.00038 -0.00026 -0.00064 -0.00908 D29 0.06082 0.00000 -0.00018 0.00038 0.00020 0.06102 D30 -3.05813 0.00001 0.00174 0.00026 0.00201 -3.05612 D31 -3.12146 0.00000 -0.00025 -0.00002 -0.00027 -3.12173 D32 0.04278 0.00000 0.00167 -0.00014 0.00153 0.04432 D33 3.11447 0.00000 -0.00045 -0.00019 -0.00064 3.11383 D34 0.01257 0.00000 -0.00038 0.00021 -0.00017 0.01240 D35 -0.04095 0.00000 0.00181 -0.00015 0.00166 -0.03929 D36 2.08439 -0.00003 0.00358 0.00051 0.00410 2.08849 D37 -2.21873 0.00000 0.00322 0.00039 0.00360 -2.21513 D38 3.07917 0.00000 -0.00001 -0.00004 -0.00005 3.07912 D39 -1.07867 -0.00003 0.00176 0.00062 0.00238 -1.07629 D40 0.90140 -0.00001 0.00139 0.00050 0.00188 0.90328 D41 3.12260 -0.00001 0.00023 -0.00052 -0.00029 3.12231 D42 -1.09095 -0.00001 0.00026 -0.00061 -0.00034 -1.09129 D43 1.05302 0.00000 0.00014 -0.00036 -0.00022 1.05280 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.042951 0.001800 NO RMS Displacement 0.008323 0.001200 NO Predicted change in Energy=-8.634187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091714 0.203777 0.008393 2 6 0 0.051634 -0.316021 1.412446 3 6 0 1.360511 -0.106410 2.156685 4 6 0 2.599125 -0.154609 1.559910 5 6 0 3.765367 -0.139107 2.346674 6 6 0 3.758774 -0.082257 3.769484 7 6 0 2.535720 0.016030 4.404777 8 6 0 1.272324 -0.016078 3.640231 9 1 0 0.650973 -0.870494 3.961701 10 17 0 0.291090 1.457695 4.106564 11 1 0 2.452395 0.142190 5.478278 12 8 0 4.963229 -0.087862 4.338543 13 6 0 5.061801 0.002004 5.773778 14 1 0 6.127706 -0.041955 5.990003 15 1 0 4.648187 0.952366 6.127114 16 1 0 4.549843 -0.843262 6.245951 17 1 0 4.740159 -0.172376 1.864357 18 1 0 2.699455 -0.224271 0.481807 19 8 0 -0.809903 -0.925800 2.015255 20 1 0 -1.108056 0.006915 -0.336484 21 1 0 0.110294 1.281104 -0.029544 22 1 0 0.614757 -0.288622 -0.671552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504029 0.000000 3 C 2.611576 1.520193 0.000000 4 C 3.126701 2.556855 1.375727 0.000000 5 C 4.523516 3.833523 2.412571 1.406897 0.000000 6 C 5.390165 4.399223 2.890220 2.496445 1.423960 7 C 5.125119 3.903202 2.539690 2.850685 2.402475 8 C 3.885766 2.557944 1.488908 2.471300 2.811350 9 H 4.163446 2.676817 2.084551 3.174332 3.583670 10 Cl 4.302773 3.234452 2.718845 3.796313 4.209227 11 H 6.032903 4.743901 3.505280 3.932330 3.407340 12 O 6.662409 5.721701 4.211939 3.648869 2.324874 13 C 7.735573 6.650122 5.176356 4.883235 3.666837 14 H 8.632568 7.612345 6.117567 5.664742 4.343262 15 H 7.775974 6.705609 5.262521 5.126733 4.032667 16 H 7.845219 6.623793 5.238023 5.122355 4.039257 17 H 5.189710 4.712444 3.392908 2.162645 1.088097 18 H 2.863209 2.808106 2.147528 1.085000 2.149687 19 O 2.412308 1.215506 2.324242 3.524705 4.654227 20 H 1.091168 2.123187 3.510350 4.167204 5.565152 21 H 1.096759 2.152576 2.875384 3.283583 4.585081 22 H 1.097216 2.158913 2.930575 2.989163 4.365591 6 7 8 9 10 6 C 0.000000 7 C 1.381709 0.000000 8 C 2.490686 1.477068 0.000000 9 H 3.211960 2.129439 1.104286 0.000000 10 Cl 3.809187 2.684342 1.830927 2.360290 0.000000 11 H 2.162632 1.084096 2.189984 2.563329 2.878087 12 O 1.332131 2.430634 3.757070 4.398872 4.926606 13 C 2.392106 2.873229 4.348849 4.847709 5.259118 14 H 3.247179 3.926661 5.394148 5.898736 6.313666 15 H 2.723953 2.881959 4.303361 4.897912 4.829313 16 H 2.708838 2.860943 4.268037 4.518819 5.292292 17 H 2.144935 3.368795 3.899235 4.648404 5.242026 18 H 3.457043 3.933732 3.472130 4.089443 4.665629 19 O 4.966054 4.217825 2.793530 2.434311 3.356607 20 H 6.368120 5.979694 4.634760 4.726354 4.878837 21 H 5.440843 5.210211 4.062049 4.566371 4.143822 22 H 5.445202 5.436177 4.370142 4.669788 5.097526 11 12 13 14 15 11 H 0.000000 12 O 2.766986 0.000000 13 C 2.629824 1.441420 0.000000 14 H 3.715331 2.021246 1.088503 0.000000 15 H 2.428760 2.092920 1.095039 1.787862 0.000000 16 H 2.441255 2.092778 1.095227 1.788086 1.802241 17 H 4.288734 2.485658 3.926504 4.354682 4.409603 18 H 5.015980 4.474114 5.799728 6.490483 6.086996 19 O 4.876035 6.279241 7.033081 8.044267 7.087005 20 H 6.819572 7.663248 8.683459 9.611612 8.706681 21 H 6.092508 6.671224 7.735119 8.613633 7.655388 22 H 6.432955 6.637060 7.836003 8.650420 8.001903 16 17 18 19 20 16 H 0.000000 17 H 4.436741 0.000000 18 H 6.085429 2.465485 0.000000 19 O 6.828798 5.603000 3.893481 0.000000 20 H 8.721414 6.251197 3.901305 2.547455 0.000000 21 H 7.975234 5.209138 3.038319 3.146170 1.789454 22 H 7.977742 4.843892 2.383346 3.107182 1.779803 21 22 21 H 0.000000 22 H 1.769377 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.428498 1.242424 -0.500076 2 6 0 2.491220 0.418861 0.339779 3 6 0 0.994761 0.496462 0.083699 4 6 0 0.336442 1.649387 -0.276861 5 6 0 -1.069701 1.681049 -0.310312 6 6 0 -1.893887 0.568065 0.020818 7 6 0 -1.270476 -0.622590 0.341472 8 6 0 0.201566 -0.719023 0.415791 9 1 0 0.515527 -1.020579 1.430650 10 17 0 0.732392 -2.107411 -0.653273 11 1 0 -1.828350 -1.533150 0.528341 12 8 0 -3.204190 0.794583 -0.058969 13 6 0 -4.120923 -0.281271 0.223576 14 1 0 -5.113059 0.152456 0.112283 15 1 0 -3.987317 -1.096686 -0.495005 16 1 0 -3.983677 -0.641365 1.248767 17 1 0 -1.580402 2.596543 -0.601879 18 1 0 0.883406 2.553914 -0.521583 19 8 0 2.837166 -0.311848 1.247435 20 1 0 4.454470 1.014992 -0.206300 21 1 0 3.290692 1.022127 -1.565608 22 1 0 3.249241 2.315676 -0.359080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4219456 0.5125323 0.4120336 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9260085137 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000910 -0.000131 0.000324 Ang= -0.11 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296532218 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0064 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 -0.000016915 0.000158520 0.000055469 2 6 0.000004738 -0.000035978 -0.000018171 3 6 -0.000051411 0.000052911 -0.000022415 4 6 0.000056273 -0.000018137 0.000026025 5 6 -0.000025896 0.000001728 -0.000051839 6 6 -0.000045356 -0.000020781 0.000033196 7 6 0.000064787 0.000015547 -0.000000392 8 6 -0.000055792 -0.000064050 0.000029385 9 1 0.000033610 0.000013784 0.000007096 10 17 -0.000003549 0.000016187 -0.000009749 11 1 -0.000012152 -0.000005939 0.000000609 12 8 0.000022364 0.000021261 0.000011364 13 6 0.000007623 -0.000019595 -0.000023424 14 1 0.000003331 -0.000008842 0.000007600 15 1 0.000000968 -0.000003248 -0.000002904 16 1 -0.000001989 -0.000001887 0.000001680 17 1 0.000002167 0.000009567 0.000002957 18 1 -0.000011354 0.000004088 -0.000006789 19 8 0.000023169 -0.000021469 -0.000006423 20 1 -0.000000786 -0.000007347 -0.000008474 21 1 0.000014979 -0.000024987 -0.000025032 22 1 -0.000008810 -0.000061332 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158520 RMS 0.000032724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067700 RMS 0.000016080 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.75D-06 DEPred=-8.63D-07 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 2.8026D+00 1.0378D-01 Trust test= 2.03D+00 RLast= 3.46D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00241 0.00566 0.01397 0.01784 Eigenvalues --- 0.01942 0.02097 0.02108 0.02133 0.02144 Eigenvalues --- 0.02194 0.02246 0.03203 0.03946 0.06848 Eigenvalues --- 0.07097 0.07398 0.10227 0.10794 0.11165 Eigenvalues --- 0.15597 0.15991 0.16000 0.16004 0.16028 Eigenvalues --- 0.16040 0.16086 0.16227 0.16377 0.19641 Eigenvalues --- 0.21673 0.22502 0.23457 0.24304 0.24952 Eigenvalues --- 0.25638 0.26203 0.30012 0.32014 0.33827 Eigenvalues --- 0.33967 0.33974 0.34091 0.34322 0.34673 Eigenvalues --- 0.34708 0.35356 0.35435 0.35660 0.36002 Eigenvalues --- 0.38325 0.41964 0.42479 0.42540 0.44688 Eigenvalues --- 0.45613 0.47021 0.50570 0.53321 0.94075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.16493882D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94270 -1.17665 0.10946 0.20810 -0.08361 Iteration 1 RMS(Cart)= 0.00660828 RMS(Int)= 0.00003858 Iteration 2 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84220 0.00000 0.00017 0.00007 0.00024 2.84244 R2 2.06201 0.00000 0.00000 0.00001 0.00001 2.06202 R3 2.07257 -0.00002 -0.00012 -0.00008 -0.00020 2.07237 R4 2.07344 0.00003 0.00012 0.00007 0.00019 2.07362 R5 2.87275 -0.00001 -0.00014 -0.00012 -0.00026 2.87249 R6 2.29697 -0.00001 0.00002 0.00003 0.00004 2.29702 R7 2.59975 0.00002 -0.00006 0.00003 -0.00003 2.59972 R8 2.81363 0.00003 0.00040 -0.00015 0.00025 2.81388 R9 2.65865 -0.00003 0.00003 0.00001 0.00004 2.65869 R10 2.05035 0.00001 0.00002 0.00000 0.00002 2.05038 R11 2.69090 0.00003 -0.00002 -0.00005 -0.00007 2.69082 R12 2.05621 0.00000 -0.00001 0.00000 -0.00001 2.05620 R13 2.61105 -0.00002 0.00005 0.00004 0.00009 2.61114 R14 2.51736 0.00002 0.00005 -0.00001 0.00005 2.51741 R15 2.79125 0.00003 -0.00036 0.00017 -0.00019 2.79106 R16 2.04864 0.00000 0.00002 -0.00001 0.00001 2.04865 R17 2.08680 -0.00003 -0.00013 -0.00001 -0.00014 2.08666 R18 3.45995 0.00001 0.00168 -0.00016 0.00153 3.46148 R19 2.72389 -0.00001 -0.00020 0.00004 -0.00016 2.72373 R20 2.05697 0.00000 0.00000 0.00002 0.00002 2.05700 R21 2.06932 0.00000 0.00003 -0.00001 0.00001 2.06934 R22 2.06968 0.00000 0.00004 -0.00001 0.00002 2.06970 A1 1.89808 0.00000 -0.00020 -0.00006 -0.00026 1.89783 A2 1.93287 0.00006 0.00102 0.00053 0.00154 1.93441 A3 1.94126 -0.00007 -0.00084 -0.00051 -0.00135 1.93990 A4 1.91542 0.00000 0.00023 0.00020 0.00042 1.91584 A5 1.89958 -0.00001 -0.00058 -0.00030 -0.00088 1.89870 A6 1.87632 0.00001 0.00037 0.00014 0.00051 1.87682 A7 2.08453 -0.00001 -0.00007 -0.00008 -0.00016 2.08437 A8 2.17583 0.00002 -0.00020 -0.00019 -0.00039 2.17544 A9 2.02266 -0.00001 0.00026 0.00027 0.00053 2.02319 A10 2.16275 -0.00001 -0.00009 0.00003 -0.00005 2.16270 A11 2.03217 0.00002 0.00019 0.00001 0.00020 2.03237 A12 2.08022 -0.00001 -0.00003 0.00000 -0.00003 2.08020 A13 2.09828 0.00001 0.00008 0.00004 0.00012 2.09840 A14 2.11359 -0.00002 -0.00014 -0.00006 -0.00020 2.11339 A15 2.07113 0.00001 0.00006 0.00002 0.00008 2.07121 A16 2.15960 0.00000 -0.00012 -0.00003 -0.00015 2.15946 A17 2.08795 0.00000 0.00017 -0.00004 0.00013 2.08808 A18 2.03563 -0.00001 -0.00005 0.00007 0.00001 2.03565 A19 2.05596 0.00000 0.00000 0.00001 0.00001 2.05598 A20 2.00698 -0.00001 -0.00002 0.00008 0.00006 2.00704 A21 2.21959 0.00001 0.00000 -0.00009 -0.00009 2.21950 A22 2.11483 0.00000 0.00016 -0.00003 0.00014 2.11496 A23 2.13129 0.00001 -0.00007 -0.00008 -0.00014 2.13115 A24 2.03682 -0.00001 -0.00011 0.00011 -0.00001 2.03681 A25 2.05602 -0.00001 -0.00014 0.00000 -0.00014 2.05588 A26 1.85089 0.00002 0.00040 0.00018 0.00058 1.85148 A27 1.91172 -0.00002 -0.00036 -0.00001 -0.00037 1.91135 A28 1.92561 -0.00001 0.00082 0.00000 0.00081 1.92642 A29 1.88500 0.00001 -0.00065 -0.00011 -0.00076 1.88424 A30 1.82049 0.00001 -0.00003 -0.00007 -0.00010 1.82039 A31 2.07935 -0.00001 0.00002 0.00005 0.00006 2.07941 A32 1.83614 0.00002 -0.00006 0.00023 0.00017 1.83631 A33 1.92790 -0.00001 0.00019 -0.00022 -0.00003 1.92788 A34 1.92750 0.00000 0.00012 -0.00005 0.00007 1.92757 A35 1.91859 0.00000 -0.00008 0.00003 -0.00005 1.91855 A36 1.91871 0.00000 -0.00007 0.00001 -0.00006 1.91864 A37 1.93278 0.00000 -0.00009 -0.00001 -0.00010 1.93269 D1 -3.08980 -0.00001 0.00614 0.00414 0.01028 -3.07952 D2 0.07213 -0.00001 0.00683 0.00471 0.01154 0.08366 D3 -0.98369 0.00003 0.00692 0.00467 0.01159 -0.97210 D4 2.17823 0.00003 0.00761 0.00524 0.01285 2.19108 D5 1.10168 0.00004 0.00750 0.00486 0.01236 1.11404 D6 -2.01958 0.00004 0.00819 0.00543 0.01362 -2.00596 D7 -0.63641 0.00000 0.00641 0.00220 0.00860 -0.62781 D8 2.64264 0.00000 0.00573 0.00182 0.00755 2.65019 D9 2.48659 0.00000 0.00577 0.00167 0.00744 2.49404 D10 -0.51754 0.00000 0.00509 0.00130 0.00639 -0.51115 D11 -2.98379 0.00000 -0.00008 -0.00030 -0.00038 -2.98417 D12 0.13708 0.00000 -0.00008 -0.00027 -0.00035 0.13673 D13 0.01679 0.00000 0.00064 0.00008 0.00072 0.01751 D14 3.13766 0.00000 0.00064 0.00012 0.00075 3.13841 D15 3.00979 0.00000 -0.00030 0.00017 -0.00013 3.00966 D16 0.84419 0.00001 -0.00162 0.00002 -0.00160 0.84259 D17 -1.11087 0.00000 -0.00162 0.00001 -0.00161 -1.11248 D18 -0.00118 0.00001 -0.00094 -0.00019 -0.00113 -0.00231 D19 -2.16678 0.00001 -0.00226 -0.00034 -0.00260 -2.16938 D20 2.16134 0.00000 -0.00226 -0.00035 -0.00261 2.15874 D21 0.00632 0.00000 0.00031 0.00008 0.00039 0.00672 D22 -3.13607 0.00000 0.00029 0.00006 0.00035 -3.13571 D23 -3.11505 0.00000 0.00032 0.00005 0.00037 -3.11468 D24 0.02575 0.00000 0.00030 0.00003 0.00033 0.02608 D25 -0.04603 0.00000 -0.00094 -0.00012 -0.00106 -0.04709 D26 3.13174 0.00000 -0.00057 -0.00012 -0.00069 3.13106 D27 3.09634 -0.00001 -0.00092 -0.00010 -0.00103 3.09531 D28 -0.00908 0.00000 -0.00055 -0.00010 -0.00065 -0.00973 D29 0.06102 0.00001 0.00060 0.00000 0.00059 0.06161 D30 -3.05612 0.00001 0.00135 0.00003 0.00138 -3.05474 D31 -3.12173 0.00000 0.00017 0.00000 0.00017 -3.12156 D32 0.04432 0.00000 0.00092 0.00004 0.00096 0.04527 D33 3.11383 0.00000 -0.00017 0.00028 0.00010 3.11393 D34 0.01240 0.00001 0.00025 0.00027 0.00052 0.01292 D35 -0.03929 -0.00001 0.00031 0.00015 0.00046 -0.03883 D36 2.08849 0.00000 0.00144 0.00040 0.00184 2.09033 D37 -2.21513 0.00001 0.00147 0.00026 0.00173 -2.21340 D38 3.07912 -0.00001 -0.00041 0.00012 -0.00029 3.07883 D39 -1.07629 0.00000 0.00073 0.00037 0.00110 -1.07519 D40 0.90328 0.00002 0.00076 0.00022 0.00098 0.90426 D41 3.12231 -0.00001 -0.00075 -0.00020 -0.00095 3.12136 D42 -1.09129 0.00000 -0.00078 -0.00014 -0.00092 -1.09221 D43 1.05280 -0.00001 -0.00069 -0.00032 -0.00101 1.05179 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.036161 0.001800 NO RMS Displacement 0.006608 0.001200 NO Predicted change in Energy=-6.423916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089816 0.199483 0.006713 2 6 0 0.050788 -0.314155 1.413445 3 6 0 1.359490 -0.104512 2.157704 4 6 0 2.597915 -0.149208 1.560302 5 6 0 3.764579 -0.133548 2.346473 6 6 0 3.758458 -0.080485 3.769394 7 6 0 2.535520 0.015060 4.405430 8 6 0 1.271821 -0.016834 3.641572 9 1 0 0.650192 -0.871242 3.962272 10 17 0 0.291070 1.457451 4.110465 11 1 0 2.452674 0.139554 5.479168 12 8 0 4.963123 -0.086101 4.338066 13 6 0 5.062123 -0.000060 5.773422 14 1 0 6.128088 -0.044222 5.989368 15 1 0 4.648262 0.949209 6.129419 16 1 0 4.550564 -0.846711 6.243568 17 1 0 4.739225 -0.163697 1.863665 18 1 0 2.697689 -0.216166 0.481964 19 8 0 -0.812831 -0.919825 2.017460 20 1 0 -1.109463 0.013103 -0.334221 21 1 0 0.126323 1.273620 -0.039737 22 1 0 0.607877 -0.307758 -0.671541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504156 0.000000 3 C 2.611448 1.520057 0.000000 4 C 3.123959 2.556683 1.375712 0.000000 5 C 4.521255 3.833458 2.412660 1.406917 0.000000 6 C 5.389374 4.399081 2.890185 2.496332 1.423923 7 C 5.125925 3.903108 2.539610 2.850550 2.402493 8 C 3.887549 2.558099 1.489039 2.471383 2.811538 9 H 4.164193 2.676967 2.085053 3.175598 3.585304 10 Cl 4.309099 3.235775 2.719289 3.795553 4.208113 11 H 6.034535 4.743945 3.505246 3.932174 3.407266 12 O 6.661409 5.721578 4.211946 3.648858 2.324909 13 C 7.735452 6.649927 5.176274 4.883129 3.666799 14 H 8.632142 7.612195 6.117582 5.664784 4.343368 15 H 7.778110 6.706211 5.263162 5.127112 4.032858 16 H 7.843851 6.622816 5.237184 5.121751 4.039025 17 H 5.186502 4.712407 3.393018 2.162741 1.088093 18 H 2.858112 2.807729 2.147404 1.085012 2.149762 19 O 2.412199 1.215528 2.324518 3.526476 4.656089 20 H 1.091172 2.123115 3.509880 4.166559 5.564523 21 H 1.096650 2.153710 2.872054 3.270065 4.572857 22 H 1.097314 2.158137 2.934426 2.994413 4.370758 6 7 8 9 10 6 C 0.000000 7 C 1.381756 0.000000 8 C 2.490734 1.476968 0.000000 9 H 3.213070 2.129878 1.104211 0.000000 10 Cl 3.808459 2.684223 1.831735 2.360877 0.000000 11 H 2.162595 1.084101 2.189894 2.563518 2.877974 12 O 1.332155 2.430644 3.757076 4.399891 4.925692 13 C 2.392099 2.873213 4.348730 4.848129 5.258584 14 H 3.247268 3.926693 5.394092 5.899188 6.313167 15 H 2.724287 2.882438 4.303833 4.898483 4.829038 16 H 2.708518 2.860385 4.267228 4.518608 5.291747 17 H 2.144908 3.368804 3.899412 4.650265 5.240450 18 H 3.456998 3.933618 3.472169 4.090711 4.664636 19 O 4.966935 4.217566 2.792652 2.434151 3.354208 20 H 6.367502 5.979148 4.634473 4.726342 4.878819 21 H 5.434655 5.210346 4.065645 4.570661 4.157537 22 H 5.449744 5.440189 4.373602 4.668139 5.107241 11 12 13 14 15 11 H 0.000000 12 O 2.766838 0.000000 13 C 2.629696 1.441336 0.000000 14 H 3.715205 2.021311 1.088515 0.000000 15 H 2.428781 2.092833 1.095046 1.787849 0.000000 16 H 2.440936 2.092766 1.095239 1.788068 1.802195 17 H 4.288606 2.485721 3.926479 4.354841 4.409477 18 H 5.015837 4.474219 5.799722 6.490664 6.087412 19 O 4.875370 6.280283 7.033370 8.044818 7.086962 20 H 6.819114 7.662664 8.682854 9.611099 8.706684 21 H 6.095599 6.663980 7.731571 8.608600 7.655825 22 H 6.436970 6.641797 7.840442 8.655050 8.009852 16 17 18 19 20 16 H 0.000000 17 H 4.436851 0.000000 18 H 6.084967 2.465710 0.000000 19 O 6.828714 5.605418 3.895720 0.000000 20 H 8.720235 6.250530 3.900401 2.547302 0.000000 21 H 7.971802 5.193042 3.017209 3.150439 1.789635 22 H 7.978344 4.849336 2.388781 3.102219 1.779324 21 22 21 H 0.000000 22 H 1.769697 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.428159 1.247976 -0.494578 2 6 0 2.491603 0.417503 0.339485 3 6 0 0.995255 0.495480 0.083683 4 6 0 0.337500 1.648236 -0.278388 5 6 0 -1.068640 1.680666 -0.312045 6 6 0 -1.893321 0.568631 0.020873 7 6 0 -1.270488 -0.622170 0.342308 8 6 0 0.201402 -0.719572 0.416374 9 1 0 0.516117 -1.022350 1.430555 10 17 0 0.730164 -2.108132 -0.654871 11 1 0 -1.828931 -1.532363 0.529300 12 8 0 -3.203564 0.795768 -0.058558 13 6 0 -4.120765 -0.279072 0.225890 14 1 0 -5.112774 0.155205 0.115498 15 1 0 -3.988630 -1.095146 -0.492225 16 1 0 -3.982590 -0.638595 1.251171 17 1 0 -1.578900 2.595916 -0.605131 18 1 0 0.885092 2.552100 -0.524204 19 8 0 2.838595 -0.318127 1.242787 20 1 0 4.454571 1.011686 -0.209443 21 1 0 3.283713 1.044754 -1.562510 22 1 0 3.255066 2.319834 -0.335653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212803 0.5126624 0.4119648 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9074688309 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000539 -0.000085 0.000177 Ang= -0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296533364 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0064 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 -0.000019165 0.000117073 0.000048136 2 6 -0.000021217 -0.000031949 -0.000033110 3 6 -0.000024042 0.000059076 0.000067570 4 6 0.000028912 -0.000014099 -0.000000047 5 6 -0.000027202 -0.000005243 -0.000024056 6 6 -0.000016990 -0.000002179 0.000050472 7 6 0.000084337 0.000025690 0.000036504 8 6 -0.000175758 0.000089994 -0.000050304 9 1 0.000027417 0.000034716 0.000031372 10 17 0.000116049 -0.000168305 -0.000070656 11 1 -0.000012532 -0.000026396 0.000001029 12 8 0.000007114 0.000012127 -0.000043936 13 6 -0.000006382 -0.000005320 0.000037590 14 1 -0.000000755 -0.000007412 -0.000009737 15 1 0.000004071 -0.000004566 -0.000002019 16 1 0.000001728 -0.000003911 -0.000005494 17 1 -0.000000165 -0.000000236 -0.000003793 18 1 -0.000004738 0.000006579 -0.000003611 19 8 0.000029821 -0.000016388 0.000000866 20 1 0.000000398 -0.000003548 -0.000009385 21 1 0.000014944 -0.000015845 -0.000016663 22 1 -0.000005845 -0.000039857 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175758 RMS 0.000046319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214893 RMS 0.000026685 Search for a local minimum. Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.15D-06 DEPred=-6.42D-07 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 2.8026D+00 1.0193D-01 Trust test= 1.78D+00 RLast= 3.40D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00159 0.00516 0.01392 0.01778 Eigenvalues --- 0.02024 0.02100 0.02108 0.02137 0.02154 Eigenvalues --- 0.02193 0.02243 0.03234 0.03968 0.06775 Eigenvalues --- 0.07019 0.07174 0.10229 0.10794 0.11331 Eigenvalues --- 0.15592 0.15899 0.15995 0.16012 0.16018 Eigenvalues --- 0.16027 0.16045 0.16127 0.16235 0.19267 Eigenvalues --- 0.21685 0.22533 0.23448 0.24028 0.24954 Eigenvalues --- 0.25682 0.26163 0.29974 0.32468 0.33911 Eigenvalues --- 0.33968 0.33974 0.34090 0.34567 0.34680 Eigenvalues --- 0.34710 0.35354 0.35386 0.35610 0.36517 Eigenvalues --- 0.38383 0.42185 0.42508 0.44281 0.44776 Eigenvalues --- 0.46913 0.49423 0.52457 0.55268 0.94071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.40669811D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.76335 -2.76630 0.78396 0.39247 -0.17348 Iteration 1 RMS(Cart)= 0.00486041 RMS(Int)= 0.00003101 Iteration 2 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84244 0.00000 -0.00001 0.00012 0.00011 2.84255 R2 2.06202 0.00000 0.00003 0.00000 0.00003 2.06204 R3 2.07237 -0.00002 -0.00020 -0.00003 -0.00023 2.07213 R4 2.07362 0.00002 0.00021 0.00004 0.00025 2.07387 R5 2.87249 0.00001 -0.00011 -0.00001 -0.00013 2.87236 R6 2.29702 -0.00001 -0.00001 -0.00001 -0.00002 2.29700 R7 2.59972 0.00001 0.00010 -0.00006 0.00004 2.59976 R8 2.81388 -0.00005 0.00014 -0.00016 -0.00002 2.81386 R9 2.65869 -0.00002 -0.00017 0.00005 -0.00012 2.65857 R10 2.05038 0.00000 0.00004 0.00000 0.00004 2.05041 R11 2.69082 0.00003 0.00013 -0.00004 0.00008 2.69091 R12 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R13 2.61114 -0.00003 -0.00015 0.00008 -0.00007 2.61107 R14 2.51741 -0.00001 0.00008 -0.00006 0.00002 2.51743 R15 2.79106 0.00006 0.00038 -0.00004 0.00034 2.79141 R16 2.04865 0.00000 0.00001 -0.00002 -0.00001 2.04865 R17 2.08666 -0.00003 -0.00025 0.00010 -0.00015 2.08651 R18 3.46148 -0.00021 0.00010 -0.00038 -0.00028 3.46119 R19 2.72373 0.00002 -0.00005 0.00004 -0.00001 2.72372 R20 2.05700 0.00000 0.00003 -0.00005 -0.00001 2.05698 R21 2.06934 0.00000 0.00000 0.00001 0.00001 2.06934 R22 2.06970 0.00000 0.00000 0.00000 0.00001 2.06971 A1 1.89783 0.00001 0.00000 -0.00002 -0.00002 1.89780 A2 1.93441 0.00004 0.00133 0.00030 0.00163 1.93605 A3 1.93990 -0.00005 -0.00143 -0.00024 -0.00167 1.93824 A4 1.91584 0.00000 0.00057 0.00009 0.00066 1.91650 A5 1.89870 -0.00001 -0.00083 -0.00019 -0.00102 1.89768 A6 1.87682 0.00001 0.00035 0.00005 0.00040 1.87722 A7 2.08437 -0.00001 -0.00018 -0.00002 -0.00020 2.08418 A8 2.17544 0.00003 0.00009 0.00000 0.00009 2.17553 A9 2.02319 -0.00002 0.00007 0.00001 0.00008 2.02327 A10 2.16270 -0.00001 -0.00014 -0.00018 -0.00032 2.16238 A11 2.03237 0.00001 0.00023 0.00008 0.00030 2.03267 A12 2.08020 0.00000 -0.00005 0.00010 0.00005 2.08025 A13 2.09840 0.00000 0.00010 -0.00006 0.00004 2.09844 A14 2.11339 0.00000 -0.00023 0.00004 -0.00020 2.11320 A15 2.07121 0.00001 0.00014 0.00002 0.00017 2.07138 A16 2.15946 0.00001 0.00000 0.00000 0.00000 2.15946 A17 2.08808 -0.00001 0.00005 -0.00003 0.00002 2.08810 A18 2.03565 0.00000 -0.00005 0.00003 -0.00002 2.03562 A19 2.05598 -0.00001 0.00002 0.00000 0.00002 2.05599 A20 2.00704 -0.00001 -0.00006 -0.00004 -0.00010 2.00694 A21 2.21950 0.00002 0.00003 0.00005 0.00008 2.21958 A22 2.11496 -0.00002 0.00001 -0.00001 0.00000 2.11496 A23 2.13115 0.00002 0.00013 0.00001 0.00014 2.13129 A24 2.03681 -0.00001 -0.00013 0.00000 -0.00013 2.03668 A25 2.05588 0.00002 -0.00009 -0.00001 -0.00011 2.05577 A26 1.85148 0.00003 0.00085 -0.00025 0.00060 1.85207 A27 1.91135 -0.00003 -0.00068 0.00030 -0.00039 1.91096 A28 1.92642 -0.00003 -0.00013 -0.00010 -0.00024 1.92618 A29 1.88424 0.00001 -0.00020 0.00013 -0.00007 1.88418 A30 1.82039 0.00000 0.00033 -0.00007 0.00026 1.82064 A31 2.07941 -0.00001 -0.00010 0.00004 -0.00006 2.07936 A32 1.83631 -0.00001 0.00031 -0.00043 -0.00013 1.83618 A33 1.92788 0.00000 -0.00022 0.00029 0.00007 1.92795 A34 1.92757 0.00000 0.00000 0.00006 0.00005 1.92763 A35 1.91855 0.00000 0.00004 -0.00003 0.00001 1.91856 A36 1.91864 0.00000 -0.00002 0.00000 -0.00002 1.91862 A37 1.93269 0.00000 -0.00008 0.00008 0.00001 1.93269 D1 -3.07952 -0.00001 0.01030 0.00179 0.01208 -3.06744 D2 0.08366 -0.00001 0.01149 0.00200 0.01349 0.09715 D3 -0.97210 0.00003 0.01182 0.00207 0.01390 -0.95821 D4 2.19108 0.00002 0.01302 0.00228 0.01531 2.20639 D5 1.11404 0.00003 0.01220 0.00218 0.01438 1.12842 D6 -2.00596 0.00003 0.01340 0.00239 0.01579 -1.99017 D7 -0.62781 -0.00001 0.00130 0.00079 0.00209 -0.62571 D8 2.65019 -0.00001 0.00099 0.00077 0.00177 2.65196 D9 2.49404 -0.00001 0.00021 0.00060 0.00080 2.49484 D10 -0.51115 0.00000 -0.00010 0.00058 0.00048 -0.51067 D11 -2.98417 0.00000 -0.00069 0.00022 -0.00047 -2.98464 D12 0.13673 0.00000 -0.00007 -0.00004 -0.00012 0.13662 D13 0.01751 0.00000 -0.00036 0.00024 -0.00012 0.01739 D14 3.13841 0.00000 0.00027 -0.00003 0.00023 3.13865 D15 3.00966 0.00001 0.00050 -0.00021 0.00029 3.00995 D16 0.84259 0.00001 0.00004 0.00015 0.00019 0.84278 D17 -1.11248 0.00000 -0.00045 0.00023 -0.00023 -1.11271 D18 -0.00231 0.00001 0.00021 -0.00020 0.00001 -0.00230 D19 -2.16938 0.00001 -0.00025 0.00016 -0.00009 -2.16947 D20 2.15874 0.00000 -0.00074 0.00023 -0.00050 2.15823 D21 0.00672 0.00000 0.00048 -0.00024 0.00024 0.00695 D22 -3.13571 0.00000 0.00071 -0.00040 0.00031 -3.13540 D23 -3.11468 0.00000 -0.00013 0.00002 -0.00011 -3.11479 D24 0.02608 0.00000 0.00011 -0.00014 -0.00004 0.02604 D25 -0.04709 0.00000 -0.00042 0.00020 -0.00023 -0.04732 D26 3.13106 0.00000 -0.00024 0.00017 -0.00007 3.13099 D27 3.09531 0.00000 -0.00065 0.00036 -0.00029 3.09502 D28 -0.00973 0.00000 -0.00046 0.00033 -0.00014 -0.00986 D29 0.06161 0.00000 0.00026 -0.00016 0.00011 0.06172 D30 -3.05474 0.00000 -0.00015 -0.00003 -0.00019 -3.05493 D31 -3.12156 0.00000 0.00005 -0.00013 -0.00008 -3.12164 D32 0.04527 0.00000 -0.00037 0.00000 -0.00037 0.04490 D33 3.11393 0.00000 0.00075 -0.00008 0.00067 3.11460 D34 0.01292 0.00001 0.00096 -0.00011 0.00085 0.01376 D35 -0.03883 -0.00001 -0.00017 0.00016 -0.00001 -0.03883 D36 2.09033 0.00002 0.00080 -0.00028 0.00052 2.09085 D37 -2.21340 0.00001 0.00101 -0.00035 0.00066 -2.21273 D38 3.07883 -0.00001 0.00023 0.00005 0.00028 3.07911 D39 -1.07519 0.00003 0.00120 -0.00040 0.00080 -1.07439 D40 0.90426 0.00002 0.00141 -0.00046 0.00095 0.90521 D41 3.12136 0.00000 -0.00120 -0.00002 -0.00122 3.12014 D42 -1.09221 -0.00001 -0.00110 -0.00015 -0.00125 -1.09345 D43 1.05179 0.00000 -0.00135 0.00020 -0.00115 1.05064 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027533 0.001800 NO RMS Displacement 0.004860 0.001200 NO Predicted change in Energy=-4.894333D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088959 0.198801 0.006325 2 6 0 0.050603 -0.314042 1.413513 3 6 0 1.358948 -0.104199 2.158206 4 6 0 2.597343 -0.147312 1.560577 5 6 0 3.764087 -0.131086 2.346504 6 6 0 3.758182 -0.079279 3.769516 7 6 0 2.535322 0.014661 4.405862 8 6 0 1.271341 -0.017775 3.642142 9 1 0 0.650544 -0.872691 3.962821 10 17 0 0.290025 1.455775 4.111582 11 1 0 2.452430 0.137968 5.479729 12 8 0 4.963026 -0.084185 4.337840 13 6 0 5.062241 -0.000148 5.773296 14 1 0 6.128262 -0.044542 5.988882 15 1 0 4.648400 0.948583 6.130760 16 1 0 4.550895 -0.847516 6.242387 17 1 0 4.738685 -0.159691 1.863504 18 1 0 2.696806 -0.213111 0.482119 19 8 0 -0.812994 -0.920312 2.016937 20 1 0 -1.111903 0.023662 -0.330719 21 1 0 0.140893 1.269745 -0.044838 22 1 0 0.599498 -0.320350 -0.672572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504215 0.000000 3 C 2.611290 1.519989 0.000000 4 C 3.122773 2.556425 1.375733 0.000000 5 C 4.520091 3.833263 2.412649 1.406853 0.000000 6 C 5.388824 4.399091 2.890201 2.496314 1.423967 7 C 5.126078 3.903335 2.539673 2.850566 2.402511 8 C 3.887993 2.558274 1.489030 2.471432 2.811637 9 H 4.165192 2.677870 2.085438 3.176000 3.585611 10 Cl 4.310075 3.235607 2.718785 3.794895 4.207461 11 H 6.034940 4.744175 3.505262 3.932192 3.407335 12 O 6.660680 5.721576 4.211958 3.648785 2.324882 13 C 7.735141 6.650019 5.176301 4.883071 3.666777 14 H 8.631572 7.612133 6.117516 5.664612 4.343240 15 H 7.779039 6.707188 5.264032 5.127806 4.033396 16 H 7.842926 6.622329 5.236562 5.121132 4.038594 17 H 5.184957 4.712158 3.393016 2.162699 1.088094 18 H 2.855965 2.807146 2.147322 1.085032 2.149825 19 O 2.412302 1.215518 2.324506 3.526498 4.656303 20 H 1.091186 2.123160 3.509444 4.167102 5.564777 21 H 1.096526 2.154836 2.867888 3.258766 4.561620 22 H 1.097447 2.157099 2.938841 3.001380 4.377815 6 7 8 9 10 6 C 0.000000 7 C 1.381719 0.000000 8 C 2.490860 1.477149 0.000000 9 H 3.213142 2.129805 1.104131 0.000000 10 Cl 3.808085 2.684170 1.831584 2.360902 0.000000 11 H 2.162640 1.084097 2.189966 2.563052 2.878269 12 O 1.332166 2.430668 3.757253 4.399987 4.925404 13 C 2.392064 2.873224 4.348914 4.847909 5.258807 14 H 3.247164 3.926662 5.394218 5.898826 6.313495 15 H 2.724786 2.883155 4.304834 4.898964 4.830088 16 H 2.708075 2.859844 4.266757 4.517720 5.291549 17 H 2.144933 3.368797 3.899509 4.650635 5.239672 18 H 3.457081 3.933664 3.472154 4.091151 4.663772 19 O 4.967345 4.218099 2.792905 2.435298 3.354099 20 H 6.367122 5.978087 4.633055 4.726960 4.873437 21 H 5.427148 5.207423 4.065642 4.572866 4.163253 22 H 5.455964 5.445194 4.377178 4.668464 5.112584 11 12 13 14 15 11 H 0.000000 12 O 2.767012 0.000000 13 C 2.629899 1.441333 0.000000 14 H 3.715412 2.021208 1.088508 0.000000 15 H 2.429655 2.092883 1.095050 1.787853 0.000000 16 H 2.440570 2.092803 1.095242 1.788050 1.802204 17 H 4.288665 2.485633 3.926400 4.354644 4.409750 18 H 5.015882 4.474256 5.799758 6.490589 6.088135 19 O 4.875847 6.280773 7.033870 8.045145 7.088239 20 H 6.817539 7.662365 8.682144 9.610515 8.705589 21 H 6.094666 6.655371 7.725476 8.601262 7.652370 22 H 6.441600 6.648337 7.846517 8.661309 8.018050 16 17 18 19 20 16 H 0.000000 17 H 4.436551 0.000000 18 H 6.084472 2.465836 0.000000 19 O 6.828692 5.605643 3.895445 0.000000 20 H 8.719630 6.251209 3.901670 2.547925 0.000000 21 H 7.966185 5.179261 3.001538 3.155497 1.789957 22 H 7.981735 4.856991 2.396563 3.096537 1.778791 21 22 21 H 0.000000 22 H 1.769963 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.427642 1.249310 -0.493816 2 6 0 2.491751 0.416906 0.339176 3 6 0 0.995389 0.494779 0.083822 4 6 0 0.337878 1.647648 -0.278415 5 6 0 -1.068186 1.680365 -0.312307 6 6 0 -1.893183 0.568565 0.020805 7 6 0 -1.270696 -0.622329 0.342407 8 6 0 0.201343 -0.720109 0.416611 9 1 0 0.515598 -1.023363 1.430705 10 17 0 0.729772 -2.108097 -0.655282 11 1 0 -1.829270 -1.532367 0.529737 12 8 0 -3.203353 0.796110 -0.058862 13 6 0 -4.120883 -0.278189 0.226551 14 1 0 -5.112690 0.156737 0.116973 15 1 0 -3.989919 -1.094456 -0.491564 16 1 0 -3.982068 -0.637652 1.251768 17 1 0 -1.578226 2.595610 -0.605796 18 1 0 0.885869 2.551226 -0.524474 19 8 0 2.839181 -0.319066 1.242017 20 1 0 4.454536 1.004041 -0.218100 21 1 0 3.274501 1.059445 -1.562866 22 1 0 3.262582 2.320395 -0.320840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212674 0.5126817 0.4119660 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9148364671 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 -0.000039 0.000051 Ang= -0.02 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -959.296534396 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0064 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 -0.000003384 0.000032813 0.000017400 2 6 -0.000021031 -0.000016018 -0.000017267 3 6 0.000014787 0.000020892 0.000074410 4 6 -0.000016887 0.000004065 -0.000027582 5 6 -0.000004580 -0.000007671 0.000005639 6 6 0.000002144 0.000020363 0.000015410 7 6 0.000006019 -0.000000509 -0.000001288 8 6 -0.000059171 0.000095195 -0.000028896 9 1 -0.000003797 0.000015733 0.000012088 10 17 0.000081505 -0.000124037 -0.000036400 11 1 -0.000002025 -0.000013886 0.000003742 12 8 -0.000018221 -0.000002537 -0.000030812 13 6 0.000014163 -0.000004522 0.000039520 14 1 0.000003392 -0.000002882 0.000004300 15 1 -0.000001776 -0.000007062 -0.000011011 16 1 0.000001819 -0.000003761 -0.000009713 17 1 0.000000027 -0.000005700 -0.000002467 18 1 0.000002567 0.000008421 0.000000666 19 8 0.000007568 -0.000001261 -0.000005448 20 1 -0.000001332 0.000001453 -0.000001958 21 1 0.000003420 -0.000002505 0.000000718 22 1 -0.000005207 -0.000006583 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124037 RMS 0.000027939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151887 RMS 0.000017168 Search for a local minimum. Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.03D-06 DEPred=-4.89D-08 R= 2.11D+01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 2.8026D+00 1.0553D-01 Trust test= 2.11D+01 RLast= 3.52D-02 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00144 0.00455 0.01405 0.01787 Eigenvalues --- 0.01926 0.02069 0.02111 0.02136 0.02154 Eigenvalues --- 0.02205 0.02237 0.03175 0.04003 0.06676 Eigenvalues --- 0.06864 0.07124 0.10244 0.10788 0.10839 Eigenvalues --- 0.15602 0.15707 0.15977 0.15996 0.16013 Eigenvalues --- 0.16040 0.16042 0.16151 0.16247 0.19238 Eigenvalues --- 0.21620 0.22618 0.23349 0.23902 0.24920 Eigenvalues --- 0.25718 0.26186 0.29918 0.31727 0.33872 Eigenvalues --- 0.33967 0.33974 0.34037 0.34308 0.34675 Eigenvalues --- 0.34710 0.35137 0.35358 0.35479 0.35788 Eigenvalues --- 0.38260 0.42192 0.42512 0.43956 0.44326 Eigenvalues --- 0.45460 0.47109 0.51314 0.53662 0.94032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.89070647D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47539 -0.48450 -0.31960 0.52748 -0.19877 Iteration 1 RMS(Cart)= 0.00158070 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84255 -0.00001 0.00004 -0.00002 0.00002 2.84257 R2 2.06204 0.00000 0.00001 0.00000 0.00001 2.06205 R3 2.07213 -0.00001 -0.00007 -0.00001 -0.00008 2.07206 R4 2.07387 0.00000 0.00007 0.00001 0.00008 2.07395 R5 2.87236 0.00002 -0.00004 0.00006 0.00002 2.87238 R6 2.29700 -0.00001 0.00000 -0.00001 -0.00001 2.29698 R7 2.59976 0.00000 0.00002 -0.00002 0.00000 2.59976 R8 2.81386 -0.00005 -0.00016 0.00000 -0.00016 2.81370 R9 2.65857 0.00001 -0.00002 0.00003 0.00001 2.65857 R10 2.05041 0.00000 0.00000 0.00000 0.00000 2.05042 R11 2.69091 0.00001 0.00001 0.00002 0.00003 2.69094 R12 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R13 2.61107 -0.00001 -0.00001 -0.00003 -0.00004 2.61103 R14 2.51743 -0.00001 0.00000 -0.00001 -0.00001 2.51742 R15 2.79141 0.00000 0.00025 -0.00010 0.00014 2.79155 R16 2.04865 0.00000 -0.00001 0.00002 0.00000 2.04865 R17 2.08651 -0.00001 -0.00005 0.00003 -0.00003 2.08648 R18 3.46119 -0.00015 -0.00054 -0.00009 -0.00063 3.46056 R19 2.72372 0.00003 0.00007 0.00002 0.00009 2.72381 R20 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 R21 2.06934 0.00000 -0.00001 -0.00001 -0.00002 2.06933 R22 2.06971 0.00000 -0.00001 0.00000 -0.00001 2.06969 A1 1.89780 0.00000 0.00003 -0.00004 -0.00001 1.89779 A2 1.93605 0.00001 0.00045 0.00004 0.00050 1.93654 A3 1.93824 -0.00001 -0.00048 -0.00003 -0.00051 1.93773 A4 1.91650 0.00000 0.00020 0.00003 0.00023 1.91672 A5 1.89768 0.00000 -0.00030 -0.00005 -0.00035 1.89733 A6 1.87722 0.00000 0.00009 0.00005 0.00014 1.87736 A7 2.08418 0.00000 -0.00006 -0.00001 -0.00007 2.08411 A8 2.17553 0.00000 -0.00001 0.00003 0.00002 2.17555 A9 2.02327 0.00000 0.00006 -0.00001 0.00004 2.02331 A10 2.16238 -0.00001 -0.00005 -0.00009 -0.00014 2.16224 A11 2.03267 0.00000 0.00004 0.00003 0.00007 2.03274 A12 2.08025 0.00001 0.00003 0.00005 0.00008 2.08033 A13 2.09844 -0.00001 0.00000 -0.00006 -0.00006 2.09838 A14 2.11320 0.00001 -0.00003 0.00005 0.00002 2.11321 A15 2.07138 0.00000 0.00004 0.00001 0.00004 2.07142 A16 2.15946 0.00000 0.00003 0.00000 0.00003 2.15949 A17 2.08810 0.00000 -0.00005 0.00002 -0.00003 2.08808 A18 2.03562 0.00000 0.00002 -0.00003 0.00000 2.03562 A19 2.05599 -0.00001 -0.00001 0.00000 -0.00001 2.05598 A20 2.00694 0.00001 -0.00001 0.00002 0.00000 2.00694 A21 2.21958 0.00000 0.00003 -0.00002 0.00001 2.21959 A22 2.11496 0.00000 -0.00003 0.00002 -0.00001 2.11495 A23 2.13129 0.00000 0.00005 0.00000 0.00005 2.13134 A24 2.03668 0.00000 -0.00001 -0.00003 -0.00004 2.03664 A25 2.05577 0.00002 -0.00001 -0.00001 -0.00002 2.05575 A26 1.85207 0.00001 0.00028 -0.00009 0.00019 1.85226 A27 1.91096 -0.00001 -0.00013 0.00007 -0.00006 1.91090 A28 1.92618 -0.00001 -0.00018 0.00003 -0.00015 1.92603 A29 1.88418 -0.00001 -0.00002 0.00002 0.00001 1.88418 A30 1.82064 0.00000 0.00006 -0.00002 0.00004 1.82068 A31 2.07936 0.00000 0.00002 -0.00004 -0.00003 2.07933 A32 1.83618 0.00001 -0.00001 0.00010 0.00008 1.83627 A33 1.92795 -0.00002 -0.00005 -0.00007 -0.00012 1.92783 A34 1.92763 -0.00001 -0.00001 -0.00006 -0.00007 1.92756 A35 1.91856 0.00000 0.00003 0.00002 0.00005 1.91860 A36 1.91862 0.00000 0.00001 0.00003 0.00004 1.91866 A37 1.93269 0.00001 0.00004 -0.00001 0.00003 1.93272 D1 -3.06744 0.00000 0.00362 0.00041 0.00404 -3.06340 D2 0.09715 0.00000 0.00405 0.00041 0.00446 0.10161 D3 -0.95821 0.00001 0.00417 0.00045 0.00462 -0.95359 D4 2.20639 0.00001 0.00460 0.00044 0.00504 2.21143 D5 1.12842 0.00001 0.00426 0.00052 0.00478 1.13320 D6 -1.99017 0.00001 0.00469 0.00051 0.00521 -1.98497 D7 -0.62571 0.00000 0.00048 0.00005 0.00054 -0.62517 D8 2.65196 0.00000 0.00026 0.00019 0.00044 2.65240 D9 2.49484 0.00000 0.00009 0.00006 0.00015 2.49499 D10 -0.51067 0.00000 -0.00014 0.00019 0.00005 -0.51062 D11 -2.98464 0.00000 -0.00030 0.00028 -0.00002 -2.98466 D12 0.13662 0.00000 -0.00022 0.00021 -0.00001 0.13661 D13 0.01739 0.00000 -0.00006 0.00014 0.00008 0.01747 D14 3.13865 0.00000 0.00002 0.00007 0.00009 3.13873 D15 3.00995 0.00000 0.00017 -0.00022 -0.00005 3.00990 D16 0.84278 -0.00001 0.00018 -0.00018 0.00000 0.84279 D17 -1.11271 0.00000 0.00003 -0.00014 -0.00011 -1.11282 D18 -0.00230 0.00000 -0.00004 -0.00009 -0.00013 -0.00242 D19 -2.16947 0.00000 -0.00003 -0.00004 -0.00007 -2.16954 D20 2.15823 0.00000 -0.00018 -0.00001 -0.00018 2.15805 D21 0.00695 0.00000 0.00002 -0.00023 -0.00021 0.00674 D22 -3.13540 0.00000 -0.00006 -0.00011 -0.00017 -3.13558 D23 -3.11479 0.00000 -0.00006 -0.00016 -0.00022 -3.11501 D24 0.02604 0.00000 -0.00014 -0.00004 -0.00018 0.02586 D25 -0.04732 0.00001 0.00014 0.00025 0.00039 -0.04693 D26 3.13099 0.00000 0.00001 0.00019 0.00020 3.13119 D27 3.09502 0.00000 0.00022 0.00013 0.00035 3.09536 D28 -0.00986 0.00000 0.00009 0.00007 0.00016 -0.00970 D29 0.06172 0.00000 -0.00024 -0.00018 -0.00043 0.06129 D30 -3.05493 0.00000 -0.00043 -0.00009 -0.00052 -3.05545 D31 -3.12164 0.00000 -0.00010 -0.00012 -0.00022 -3.12186 D32 0.04490 0.00000 -0.00028 -0.00003 -0.00031 0.04459 D33 3.11460 0.00000 0.00038 -0.00007 0.00031 3.11491 D34 0.01376 0.00000 0.00024 -0.00013 0.00011 0.01387 D35 -0.03883 0.00000 0.00020 0.00011 0.00031 -0.03853 D36 2.09085 0.00001 0.00042 0.00000 0.00042 2.09128 D37 -2.21273 0.00000 0.00039 0.00001 0.00040 -2.21233 D38 3.07911 0.00000 0.00038 0.00002 0.00040 3.07951 D39 -1.07439 0.00001 0.00060 -0.00009 0.00052 -1.07387 D40 0.90521 0.00000 0.00057 -0.00007 0.00049 0.90570 D41 3.12014 0.00000 -0.00020 0.00021 0.00001 3.12015 D42 -1.09345 0.00001 -0.00020 0.00025 0.00005 -1.09340 D43 1.05064 0.00000 -0.00020 0.00016 -0.00004 1.05060 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008954 0.001800 NO RMS Displacement 0.001581 0.001200 NO Predicted change in Energy=-1.043902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088727 0.198710 0.006266 2 6 0 0.050558 -0.313987 1.413544 3 6 0 1.358830 -0.104086 2.158369 4 6 0 2.597178 -0.146752 1.560610 5 6 0 3.763948 -0.130513 2.346503 6 6 0 3.758131 -0.078888 3.769538 7 6 0 2.535290 0.014382 4.405974 8 6 0 1.271227 -0.018033 3.642241 9 1 0 0.650620 -0.873068 3.962919 10 17 0 0.289975 1.455091 4.111847 11 1 0 2.452352 0.137036 5.479913 12 8 0 4.963011 -0.083510 4.337777 13 6 0 5.062250 -0.000015 5.773310 14 1 0 6.128286 -0.044016 5.988923 15 1 0 4.647940 0.948394 6.131055 16 1 0 4.551238 -0.847795 6.242002 17 1 0 4.738522 -0.158924 1.863438 18 1 0 2.696571 -0.212194 0.482122 19 8 0 -0.813010 -0.920505 2.016748 20 1 0 -1.112745 0.027324 -0.329457 21 1 0 0.145631 1.268564 -0.046331 22 1 0 0.596599 -0.324256 -0.672939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504224 0.000000 3 C 2.611255 1.520000 0.000000 4 C 3.122405 2.556339 1.375733 0.000000 5 C 4.519756 3.833189 2.412609 1.406856 0.000000 6 C 5.388654 4.399099 2.890181 2.496353 1.423982 7 C 5.126096 3.903377 2.539649 2.850595 2.402502 8 C 3.888028 2.558263 1.488945 2.471417 2.811626 9 H 4.165386 2.678051 2.085497 3.176116 3.585665 10 Cl 4.310186 3.235397 2.718375 3.794456 4.207026 11 H 6.035039 4.744195 3.505223 3.932232 3.407363 12 O 6.660457 5.721578 4.211931 3.648811 2.324894 13 C 7.735040 6.650052 5.176287 4.883130 3.666827 14 H 8.631474 7.612211 6.117553 5.664736 4.343362 15 H 7.778887 6.707044 5.263857 5.127762 4.033401 16 H 7.842758 6.622317 5.236471 5.121059 4.038469 17 H 5.184527 4.712054 3.392979 2.162685 1.088097 18 H 2.855375 2.807009 2.147334 1.085034 2.149856 19 O 2.412316 1.215511 2.324540 3.526491 4.656326 20 H 1.091191 2.123163 3.509307 4.167276 5.564873 21 H 1.096484 2.155167 2.866482 3.255066 4.557991 22 H 1.097490 2.156775 2.940370 3.003758 4.380259 6 7 8 9 10 6 C 0.000000 7 C 1.381699 0.000000 8 C 2.490903 1.477224 0.000000 9 H 3.213214 2.129752 1.104116 0.000000 10 Cl 3.807673 2.683950 1.831251 2.360629 0.000000 11 H 2.162653 1.084098 2.190009 2.562776 2.878324 12 O 1.332161 2.430651 3.757303 4.400072 4.924997 13 C 2.392081 2.873212 4.348981 4.847909 5.258555 14 H 3.247233 3.926673 5.394313 5.898885 6.313209 15 H 2.724672 2.882981 4.304691 4.898684 4.829679 16 H 2.708010 2.859790 4.266818 4.517708 5.291428 17 H 2.144945 3.368791 3.899503 4.650673 5.239271 18 H 3.457135 3.933696 3.472126 4.091286 4.663309 19 O 4.967486 4.218237 2.792978 2.435578 3.354024 20 H 6.366983 5.977678 4.632469 4.727013 4.871481 21 H 5.424632 5.206386 4.065447 4.573367 4.164861 22 H 5.458121 5.446884 4.378318 4.668542 5.114124 11 12 13 14 15 11 H 0.000000 12 O 2.767043 0.000000 13 C 2.629911 1.441380 0.000000 14 H 3.715422 2.021314 1.088512 0.000000 15 H 2.429588 2.092832 1.095041 1.787877 0.000000 16 H 2.440491 2.092789 1.095234 1.788069 1.802209 17 H 4.288713 2.485646 3.926468 4.354799 4.409866 18 H 5.015927 4.474303 5.799839 6.490748 6.088124 19 O 4.875909 6.280936 7.034041 8.045371 7.088179 20 H 6.816945 7.662256 8.681882 9.610388 8.704716 21 H 6.094316 6.652492 7.723383 8.598797 7.650712 22 H 6.443151 6.650623 7.848649 8.663631 8.020433 16 17 18 19 20 16 H 0.000000 17 H 4.436377 0.000000 18 H 6.084406 2.465854 0.000000 19 O 6.828852 5.605624 3.895375 0.000000 20 H 8.719554 6.251464 3.902169 2.548118 0.000000 21 H 7.964388 5.174899 2.996531 3.157105 1.790069 22 H 7.983087 4.859637 2.399293 3.094661 1.778608 21 22 21 H 0.000000 22 H 1.770052 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.427540 1.249483 -0.493666 2 6 0 2.491830 0.416579 0.339046 3 6 0 0.995435 0.494497 0.083841 4 6 0 0.338095 1.647470 -0.278372 5 6 0 -1.067971 1.680339 -0.312158 6 6 0 -1.893108 0.568573 0.020783 7 6 0 -1.270752 -0.622320 0.342557 8 6 0 0.201360 -0.720278 0.416593 9 1 0 0.515524 -1.023777 1.430625 10 17 0 0.729445 -2.107871 -0.655412 11 1 0 -1.829385 -1.532249 0.530250 12 8 0 -3.203245 0.796234 -0.058988 13 6 0 -4.120898 -0.277965 0.226643 14 1 0 -5.112708 0.156931 0.116940 15 1 0 -3.989840 -1.094351 -0.491307 16 1 0 -3.982064 -0.637183 1.251935 17 1 0 -1.577909 2.595700 -0.605470 18 1 0 0.886208 2.550963 -0.524483 19 8 0 2.839386 -0.319476 1.241761 20 1 0 4.454554 1.001191 -0.221104 21 1 0 3.271466 1.063952 -1.563010 22 1 0 3.265284 2.320300 -0.316160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214262 0.5126951 0.4119828 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9330068096 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000016 0.000031 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.296534538 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0064 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 0.000001511 0.000006413 0.000004187 2 6 -0.000014007 -0.000006550 -0.000009762 3 6 0.000011858 0.000003039 0.000017144 4 6 -0.000011108 0.000004102 -0.000010310 5 6 0.000002757 0.000003406 -0.000000366 6 6 0.000001748 0.000009587 0.000007364 7 6 -0.000020183 -0.000005871 -0.000014378 8 6 0.000010859 0.000022397 0.000017456 9 1 -0.000004347 0.000001319 -0.000002330 10 17 0.000018275 -0.000026614 -0.000001279 11 1 -0.000000298 -0.000003694 0.000000529 12 8 0.000002400 -0.000010486 -0.000010596 13 6 -0.000001297 0.000000057 0.000007637 14 1 0.000000328 -0.000002830 -0.000004798 15 1 0.000001103 -0.000005146 0.000001263 16 1 0.000003174 -0.000005402 -0.000002477 17 1 0.000000402 -0.000003958 -0.000000066 18 1 0.000000640 0.000005429 0.000000027 19 8 0.000002980 0.000002944 -0.000003145 20 1 -0.000002338 0.000004196 0.000000061 21 1 -0.000001529 0.000003441 0.000003338 22 1 -0.000002928 0.000004220 0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026614 RMS 0.000008214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030581 RMS 0.000004738 Search for a local minimum. Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.42D-07 DEPred=-1.04D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.17D-02 DXMaxT set to 1.67D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00082 0.00164 0.00453 0.01381 0.01759 Eigenvalues --- 0.01786 0.02065 0.02110 0.02124 0.02139 Eigenvalues --- 0.02194 0.02243 0.03138 0.03919 0.06730 Eigenvalues --- 0.06841 0.07124 0.10283 0.10587 0.10798 Eigenvalues --- 0.15585 0.15722 0.15947 0.15994 0.16007 Eigenvalues --- 0.16034 0.16045 0.16215 0.16317 0.19370 Eigenvalues --- 0.21402 0.22225 0.23251 0.24002 0.24875 Eigenvalues --- 0.25751 0.26107 0.28079 0.29957 0.33088 Eigenvalues --- 0.33939 0.33969 0.33974 0.34106 0.34680 Eigenvalues --- 0.34711 0.34979 0.35351 0.35365 0.35623 Eigenvalues --- 0.37105 0.38586 0.42209 0.42523 0.44364 Eigenvalues --- 0.45144 0.46951 0.50146 0.53284 0.94042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.12015481D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20779 -0.20629 -0.10476 0.17108 -0.06782 Iteration 1 RMS(Cart)= 0.00015248 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84257 0.00000 0.00001 -0.00001 0.00000 2.84257 R2 2.06205 0.00000 0.00000 0.00001 0.00000 2.06206 R3 2.07206 0.00000 0.00000 0.00000 -0.00001 2.07205 R4 2.07395 0.00000 0.00000 0.00000 0.00000 2.07396 R5 2.87238 0.00001 0.00001 0.00004 0.00004 2.87243 R6 2.29698 0.00000 0.00000 -0.00001 -0.00001 2.29698 R7 2.59976 0.00000 -0.00001 0.00000 0.00000 2.59975 R8 2.81370 0.00000 -0.00004 0.00002 -0.00002 2.81367 R9 2.65857 0.00000 0.00001 0.00000 0.00002 2.65859 R10 2.05042 0.00000 0.00000 0.00000 0.00000 2.05041 R11 2.69094 0.00000 0.00000 0.00001 0.00000 2.69094 R12 2.05620 0.00000 0.00000 0.00000 0.00000 2.05621 R13 2.61103 0.00000 0.00000 0.00000 0.00000 2.61104 R14 2.51742 0.00000 -0.00001 0.00001 0.00000 2.51742 R15 2.79155 -0.00002 0.00001 -0.00005 -0.00003 2.79152 R16 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R17 2.08648 0.00000 0.00000 0.00001 0.00001 2.08648 R18 3.46056 -0.00003 -0.00013 -0.00002 -0.00015 3.46041 R19 2.72381 0.00001 0.00002 0.00000 0.00003 2.72384 R20 2.05699 0.00000 0.00000 0.00000 -0.00001 2.05698 R21 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 R22 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 A1 1.89779 0.00000 -0.00001 0.00001 0.00000 1.89780 A2 1.93654 0.00000 0.00003 0.00000 0.00003 1.93658 A3 1.93773 0.00000 -0.00002 -0.00001 -0.00003 1.93769 A4 1.91672 0.00000 0.00001 0.00001 0.00002 1.91674 A5 1.89733 0.00000 -0.00002 -0.00001 -0.00004 1.89729 A6 1.87736 0.00000 0.00001 0.00001 0.00002 1.87738 A7 2.08411 0.00000 0.00000 0.00000 -0.00001 2.08410 A8 2.17555 0.00000 -0.00001 0.00001 0.00000 2.17555 A9 2.02331 0.00000 0.00001 -0.00001 0.00000 2.02331 A10 2.16224 -0.00001 -0.00001 -0.00003 -0.00004 2.16219 A11 2.03274 0.00001 -0.00001 0.00002 0.00002 2.03275 A12 2.08033 0.00000 0.00002 0.00000 0.00002 2.08036 A13 2.09838 -0.00001 -0.00002 -0.00001 -0.00002 2.09835 A14 2.11321 0.00000 0.00002 0.00001 0.00003 2.11324 A15 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 A16 2.15949 0.00000 0.00001 0.00000 0.00000 2.15950 A17 2.08808 0.00000 -0.00001 0.00002 0.00000 2.08808 A18 2.03562 0.00000 0.00000 -0.00001 -0.00001 2.03561 A19 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A20 2.00694 0.00000 0.00001 -0.00002 -0.00001 2.00693 A21 2.21959 0.00001 0.00000 0.00002 0.00002 2.21961 A22 2.11495 0.00000 0.00000 0.00001 0.00001 2.11496 A23 2.13134 0.00000 0.00000 0.00000 0.00000 2.13134 A24 2.03664 0.00000 0.00000 -0.00001 -0.00001 2.03663 A25 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 A26 1.85226 0.00000 0.00003 -0.00006 -0.00003 1.85223 A27 1.91090 0.00000 0.00000 0.00003 0.00003 1.91093 A28 1.92603 0.00000 0.00000 0.00001 0.00002 1.92605 A29 1.88418 -0.00001 -0.00002 0.00002 0.00000 1.88418 A30 1.82068 0.00000 -0.00001 0.00000 -0.00002 1.82067 A31 2.07933 0.00000 0.00000 0.00001 0.00000 2.07933 A32 1.83627 -0.00001 -0.00001 -0.00003 -0.00004 1.83623 A33 1.92783 0.00000 -0.00001 0.00002 0.00001 1.92784 A34 1.92756 0.00000 -0.00002 0.00002 0.00000 1.92756 A35 1.91860 0.00000 0.00001 -0.00001 0.00000 1.91861 A36 1.91866 0.00000 0.00001 0.00000 0.00001 1.91866 A37 1.93272 0.00000 0.00001 0.00000 0.00001 1.93274 D1 -3.06340 0.00000 0.00023 0.00011 0.00034 -3.06307 D2 0.10161 0.00000 0.00024 0.00012 0.00036 0.10197 D3 -0.95359 0.00000 0.00026 0.00012 0.00038 -0.95321 D4 2.21143 0.00000 0.00027 0.00013 0.00040 2.21183 D5 1.13320 0.00000 0.00027 0.00013 0.00040 1.13360 D6 -1.98497 0.00000 0.00029 0.00014 0.00042 -1.98454 D7 -0.62517 0.00000 0.00021 -0.00018 0.00003 -0.62514 D8 2.65240 0.00000 0.00016 -0.00010 0.00006 2.65246 D9 2.49499 0.00000 0.00020 -0.00019 0.00001 2.49500 D10 -0.51062 0.00000 0.00015 -0.00011 0.00004 -0.51058 D11 -2.98466 0.00000 0.00002 0.00007 0.00009 -2.98458 D12 0.13661 0.00000 -0.00002 0.00004 0.00002 0.13663 D13 0.01747 0.00000 0.00006 -0.00001 0.00006 0.01752 D14 3.13873 0.00000 0.00003 -0.00004 -0.00001 3.13873 D15 3.00990 0.00000 -0.00004 -0.00004 -0.00008 3.00982 D16 0.84279 0.00000 -0.00008 0.00000 -0.00008 0.84271 D17 -1.11282 0.00000 -0.00008 0.00002 -0.00006 -1.11287 D18 -0.00242 0.00000 -0.00009 0.00004 -0.00005 -0.00247 D19 -2.16954 0.00000 -0.00012 0.00007 -0.00005 -2.16958 D20 2.15805 0.00000 -0.00012 0.00009 -0.00003 2.15802 D21 0.00674 0.00000 -0.00007 -0.00003 -0.00010 0.00664 D22 -3.13558 0.00000 -0.00007 -0.00012 -0.00019 -3.13577 D23 -3.11501 0.00000 -0.00004 0.00000 -0.00004 -3.11505 D24 0.02586 0.00000 -0.00003 -0.00009 -0.00013 0.02573 D25 -0.04693 0.00000 0.00011 0.00003 0.00014 -0.04679 D26 3.13119 0.00000 0.00006 -0.00001 0.00006 3.13124 D27 3.09536 0.00000 0.00011 0.00012 0.00023 3.09559 D28 -0.00970 0.00000 0.00006 0.00008 0.00014 -0.00956 D29 0.06129 0.00000 -0.00014 0.00000 -0.00014 0.06115 D30 -3.05545 0.00000 -0.00012 0.00001 -0.00011 -3.05556 D31 -3.12186 0.00000 -0.00008 0.00005 -0.00004 -3.12189 D32 0.04459 0.00000 -0.00006 0.00005 -0.00001 0.04458 D33 3.11491 0.00000 0.00001 -0.00005 -0.00004 3.11487 D34 0.01387 0.00000 -0.00004 -0.00009 -0.00014 0.01374 D35 -0.03853 0.00000 0.00013 -0.00004 0.00009 -0.03843 D36 2.09128 0.00000 0.00018 -0.00011 0.00007 2.09134 D37 -2.21233 0.00000 0.00015 -0.00010 0.00005 -2.21228 D38 3.07951 0.00000 0.00011 -0.00004 0.00007 3.07957 D39 -1.07387 0.00000 0.00016 -0.00012 0.00004 -1.07383 D40 0.90570 0.00000 0.00013 -0.00010 0.00003 0.90573 D41 3.12015 0.00000 0.00008 0.00015 0.00023 3.12038 D42 -1.09340 0.00000 0.00008 0.00014 0.00022 -1.09318 D43 1.05060 0.00000 0.00008 0.00016 0.00024 1.05084 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-6.084077D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.52 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2155 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4069 -DE/DX = 0.0 ! ! R10 R(4,18) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.424 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0881 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3817 -DE/DX = 0.0 ! ! R14 R(6,12) 1.3322 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4772 -DE/DX = 0.0 ! ! R16 R(7,11) 1.0841 -DE/DX = 0.0 ! ! R17 R(8,9) 1.1041 -DE/DX = 0.0 ! ! R18 R(8,10) 1.8313 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4414 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0885 -DE/DX = 0.0 ! ! R21 R(13,15) 1.095 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.7356 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.9557 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0235 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.8201 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.7089 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.5648 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4106 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6498 -DE/DX = 0.0 ! ! A9 A(3,2,19) 115.9271 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.887 -DE/DX = 0.0 ! ! A11 A(2,3,8) 116.4673 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1944 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2283 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.0782 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.6836 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.7297 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.6379 -DE/DX = 0.0 ! ! A18 A(6,5,17) 116.6324 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.7992 -DE/DX = 0.0 ! ! A20 A(5,6,12) 114.9894 -DE/DX = 0.0 ! ! A21 A(7,6,12) 127.173 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1778 -DE/DX = 0.0 ! ! A23 A(6,7,11) 122.1169 -DE/DX = 0.0 ! ! A24 A(8,7,11) 116.691 -DE/DX = 0.0 ! ! A25 A(3,8,7) 117.7857 -DE/DX = 0.0 ! ! A26 A(3,8,9) 106.1268 -DE/DX = 0.0 ! ! A27 A(3,8,10) 109.4865 -DE/DX = 0.0 ! ! A28 A(7,8,9) 110.3535 -DE/DX = 0.0 ! ! A29 A(7,8,10) 107.9558 -DE/DX = 0.0 ! ! A30 A(9,8,10) 104.3175 -DE/DX = 0.0 ! ! A31 A(6,12,13) 119.1367 -DE/DX = 0.0 ! ! A32 A(12,13,14) 105.2104 -DE/DX = 0.0 ! ! A33 A(12,13,15) 110.4562 -DE/DX = 0.0 ! ! A34 A(12,13,16) 110.4408 -DE/DX = 0.0 ! ! A35 A(14,13,15) 109.9279 -DE/DX = 0.0 ! ! A36 A(14,13,16) 109.931 -DE/DX = 0.0 ! ! A37 A(15,13,16) 110.7368 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -175.5201 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) 5.8221 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -54.6365 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 126.7057 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 64.9276 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -113.7303 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -35.8198 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 151.9712 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) 142.9525 -DE/DX = 0.0 ! ! D10 D(19,2,3,8) -29.2564 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -171.0085 -DE/DX = 0.0 ! ! D12 D(2,3,4,18) 7.8269 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 1.0009 -DE/DX = 0.0 ! ! D14 D(8,3,4,18) 179.8362 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 172.4547 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 48.2881 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -63.7596 -DE/DX = 0.0 ! ! D18 D(4,3,8,7) -0.1387 -DE/DX = 0.0 ! ! D19 D(4,3,8,9) -124.3053 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 123.647 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3862 -DE/DX = 0.0 ! ! D22 D(3,4,5,17) -179.6553 -DE/DX = 0.0 ! ! D23 D(18,4,5,6) -178.4769 -DE/DX = 0.0 ! ! D24 D(18,4,5,17) 1.4817 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -2.6891 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) 179.4038 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) 177.3513 -DE/DX = 0.0 ! ! D28 D(17,5,6,12) -0.5559 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 3.5116 -DE/DX = 0.0 ! ! D30 D(5,6,7,11) -175.0646 -DE/DX = 0.0 ! ! D31 D(12,6,7,8) -178.8692 -DE/DX = 0.0 ! ! D32 D(12,6,7,11) 2.5546 -DE/DX = 0.0 ! ! D33 D(5,6,12,13) 178.4714 -DE/DX = 0.0 ! ! D34 D(7,6,12,13) 0.7949 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -2.2075 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 119.8214 -DE/DX = 0.0 ! ! D37 D(6,7,8,10) -126.7574 -DE/DX = 0.0 ! ! D38 D(11,7,8,3) 176.4428 -DE/DX = 0.0 ! ! D39 D(11,7,8,9) -61.5283 -DE/DX = 0.0 ! ! D40 D(11,7,8,10) 51.8929 -DE/DX = 0.0 ! ! D41 D(6,12,13,14) 178.7717 -DE/DX = 0.0 ! ! D42 D(6,12,13,15) -62.6472 -DE/DX = 0.0 ! ! D43 D(6,12,13,16) 60.1949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088727 0.198710 0.006266 2 6 0 0.050558 -0.313987 1.413544 3 6 0 1.358830 -0.104086 2.158369 4 6 0 2.597178 -0.146752 1.560610 5 6 0 3.763948 -0.130513 2.346503 6 6 0 3.758131 -0.078888 3.769538 7 6 0 2.535290 0.014382 4.405974 8 6 0 1.271227 -0.018033 3.642241 9 1 0 0.650620 -0.873068 3.962919 10 17 0 0.289975 1.455091 4.111847 11 1 0 2.452352 0.137036 5.479913 12 8 0 4.963011 -0.083510 4.337777 13 6 0 5.062250 -0.000015 5.773310 14 1 0 6.128286 -0.044016 5.988923 15 1 0 4.647940 0.948394 6.131055 16 1 0 4.551238 -0.847795 6.242002 17 1 0 4.738522 -0.158924 1.863438 18 1 0 2.696571 -0.212194 0.482122 19 8 0 -0.813010 -0.920505 2.016748 20 1 0 -1.112745 0.027324 -0.329457 21 1 0 0.145631 1.268564 -0.046331 22 1 0 0.596599 -0.324256 -0.672939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504224 0.000000 3 C 2.611255 1.520000 0.000000 4 C 3.122405 2.556339 1.375733 0.000000 5 C 4.519756 3.833189 2.412609 1.406856 0.000000 6 C 5.388654 4.399099 2.890181 2.496353 1.423982 7 C 5.126096 3.903377 2.539649 2.850595 2.402502 8 C 3.888028 2.558263 1.488945 2.471417 2.811626 9 H 4.165386 2.678051 2.085497 3.176116 3.585665 10 Cl 4.310186 3.235397 2.718375 3.794456 4.207026 11 H 6.035039 4.744195 3.505223 3.932232 3.407363 12 O 6.660457 5.721578 4.211931 3.648811 2.324894 13 C 7.735040 6.650052 5.176287 4.883130 3.666827 14 H 8.631474 7.612211 6.117553 5.664736 4.343362 15 H 7.778887 6.707044 5.263857 5.127762 4.033401 16 H 7.842758 6.622317 5.236471 5.121059 4.038469 17 H 5.184527 4.712054 3.392979 2.162685 1.088097 18 H 2.855375 2.807009 2.147334 1.085034 2.149856 19 O 2.412316 1.215511 2.324540 3.526491 4.656326 20 H 1.091191 2.123163 3.509307 4.167276 5.564873 21 H 1.096484 2.155167 2.866482 3.255066 4.557991 22 H 1.097490 2.156775 2.940370 3.003758 4.380259 6 7 8 9 10 6 C 0.000000 7 C 1.381699 0.000000 8 C 2.490903 1.477224 0.000000 9 H 3.213214 2.129752 1.104116 0.000000 10 Cl 3.807673 2.683950 1.831251 2.360629 0.000000 11 H 2.162653 1.084098 2.190009 2.562776 2.878324 12 O 1.332161 2.430651 3.757303 4.400072 4.924997 13 C 2.392081 2.873212 4.348981 4.847909 5.258555 14 H 3.247233 3.926673 5.394313 5.898885 6.313209 15 H 2.724672 2.882981 4.304691 4.898684 4.829679 16 H 2.708010 2.859790 4.266818 4.517708 5.291428 17 H 2.144945 3.368791 3.899503 4.650673 5.239271 18 H 3.457135 3.933696 3.472126 4.091286 4.663309 19 O 4.967486 4.218237 2.792978 2.435578 3.354024 20 H 6.366983 5.977678 4.632469 4.727013 4.871481 21 H 5.424632 5.206386 4.065447 4.573367 4.164861 22 H 5.458121 5.446884 4.378318 4.668542 5.114124 11 12 13 14 15 11 H 0.000000 12 O 2.767043 0.000000 13 C 2.629911 1.441380 0.000000 14 H 3.715422 2.021314 1.088512 0.000000 15 H 2.429588 2.092832 1.095041 1.787877 0.000000 16 H 2.440491 2.092789 1.095234 1.788069 1.802209 17 H 4.288713 2.485646 3.926468 4.354799 4.409866 18 H 5.015927 4.474303 5.799839 6.490748 6.088124 19 O 4.875909 6.280936 7.034041 8.045371 7.088179 20 H 6.816945 7.662256 8.681882 9.610388 8.704716 21 H 6.094316 6.652492 7.723383 8.598797 7.650712 22 H 6.443151 6.650623 7.848649 8.663631 8.020433 16 17 18 19 20 16 H 0.000000 17 H 4.436377 0.000000 18 H 6.084406 2.465854 0.000000 19 O 6.828852 5.605624 3.895375 0.000000 20 H 8.719554 6.251464 3.902169 2.548118 0.000000 21 H 7.964388 5.174899 2.996531 3.157105 1.790069 22 H 7.983087 4.859637 2.399293 3.094661 1.778608 21 22 21 H 0.000000 22 H 1.770052 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.427540 1.249483 -0.493666 2 6 0 2.491830 0.416579 0.339046 3 6 0 0.995435 0.494497 0.083841 4 6 0 0.338095 1.647470 -0.278372 5 6 0 -1.067971 1.680339 -0.312158 6 6 0 -1.893108 0.568573 0.020783 7 6 0 -1.270752 -0.622320 0.342557 8 6 0 0.201360 -0.720278 0.416593 9 1 0 0.515524 -1.023777 1.430625 10 17 0 0.729445 -2.107871 -0.655412 11 1 0 -1.829385 -1.532249 0.530250 12 8 0 -3.203245 0.796234 -0.058988 13 6 0 -4.120898 -0.277965 0.226643 14 1 0 -5.112708 0.156931 0.116940 15 1 0 -3.989840 -1.094351 -0.491307 16 1 0 -3.982064 -0.637183 1.251935 17 1 0 -1.577909 2.595700 -0.605470 18 1 0 0.886208 2.550963 -0.524483 19 8 0 2.839386 -0.319476 1.241761 20 1 0 4.454554 1.001191 -0.221104 21 1 0 3.271466 1.063952 -1.563010 22 1 0 3.265284 2.320300 -0.316160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214262 0.5126951 0.4119828 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.71105 -19.36076 -19.31227 -10.46099 -10.45033 Alpha occ. eigenvalues -- -10.44893 -10.44185 -10.43487 -10.42173 -10.41045 Alpha occ. eigenvalues -- -10.39097 -10.33433 -9.62637 -7.39210 -7.37975 Alpha occ. eigenvalues -- -7.37942 -1.25229 -1.21214 -1.08116 -1.01679 Alpha occ. eigenvalues -- -0.97272 -0.93380 -0.89963 -0.87575 -0.82402 Alpha occ. eigenvalues -- -0.80124 -0.74635 -0.70589 -0.69338 -0.66580 Alpha occ. eigenvalues -- -0.64917 -0.64483 -0.63128 -0.61396 -0.60245 Alpha occ. eigenvalues -- -0.59553 -0.58997 -0.57813 -0.55776 -0.54907 Alpha occ. eigenvalues -- -0.53660 -0.51991 -0.50881 -0.49595 -0.47281 Alpha occ. eigenvalues -- -0.46284 -0.42868 -0.41669 Alpha virt. eigenvalues -- -0.32897 -0.21426 -0.16334 -0.14341 -0.08831 Alpha virt. eigenvalues -- -0.06774 -0.04708 -0.04420 -0.02387 -0.01499 Alpha virt. eigenvalues -- -0.00439 0.00595 0.02074 0.02469 0.02859 Alpha virt. eigenvalues -- 0.03484 0.04316 0.06744 0.07819 0.09183 Alpha virt. eigenvalues -- 0.13620 0.14308 0.17723 0.18343 0.21843 Alpha virt. eigenvalues -- 0.26809 0.28015 0.29707 0.30015 0.31790 Alpha virt. eigenvalues -- 0.32090 0.33205 0.35993 0.36358 0.38081 Alpha virt. eigenvalues -- 0.38848 0.39588 0.40128 0.40884 0.41075 Alpha virt. eigenvalues -- 0.44045 0.44348 0.44714 0.45602 0.48317 Alpha virt. eigenvalues -- 0.50169 0.53524 0.55645 0.56155 0.59592 Alpha virt. eigenvalues -- 0.59913 0.62245 0.64274 0.64801 0.66329 Alpha virt. eigenvalues -- 0.67840 0.68424 0.69914 0.70488 0.71982 Alpha virt. eigenvalues -- 0.72417 0.72851 0.74770 0.76163 0.77780 Alpha virt. eigenvalues -- 0.79463 0.80035 0.80883 0.81687 0.83019 Alpha virt. eigenvalues -- 0.85276 0.85858 0.87432 0.90563 0.91092 Alpha virt. eigenvalues -- 0.93248 0.95405 0.97019 0.99885 1.03299 Alpha virt. eigenvalues -- 1.05505 1.07532 1.08823 1.16256 1.17533 Alpha virt. eigenvalues -- 1.18255 1.24014 1.24374 1.26411 1.29827 Alpha virt. eigenvalues -- 1.32126 1.35316 1.36955 1.44577 1.46637 Alpha virt. eigenvalues -- 1.50468 1.56190 1.57371 1.60208 1.61625 Alpha virt. eigenvalues -- 1.65182 1.66451 1.66781 1.69811 1.73100 Alpha virt. eigenvalues -- 1.74291 1.75731 1.77580 1.78674 1.81655 Alpha virt. eigenvalues -- 1.84551 1.86764 1.88899 1.91756 1.93490 Alpha virt. eigenvalues -- 1.95088 1.99054 2.00392 2.03514 2.06640 Alpha virt. eigenvalues -- 2.07312 2.07950 2.12272 2.13860 2.15149 Alpha virt. eigenvalues -- 2.18295 2.24396 2.31365 2.32825 2.36045 Alpha virt. eigenvalues -- 2.37167 2.42335 2.42655 2.44286 2.50547 Alpha virt. eigenvalues -- 2.53041 2.55937 2.59010 2.73253 2.76852 Alpha virt. eigenvalues -- 2.82077 2.85948 2.99267 3.11942 3.82298 Alpha virt. eigenvalues -- 3.83985 3.89962 3.93383 3.99981 4.05688 Alpha virt. eigenvalues -- 4.09062 4.15350 4.19380 4.26020 4.34930 Alpha virt. eigenvalues -- 4.56803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316054 0.355034 -0.125129 -0.002638 0.000020 -0.000018 2 C 0.355034 4.541629 0.241993 -0.032843 0.003402 -0.000258 3 C -0.125129 0.241993 5.200634 0.516613 0.002423 -0.028540 4 C -0.002638 -0.032843 0.516613 4.941353 0.454057 -0.025670 5 C 0.000020 0.003402 0.002423 0.454057 5.001369 0.469607 6 C -0.000018 -0.000258 -0.028540 -0.025670 0.469607 4.460555 7 C -0.000020 0.005937 -0.030710 -0.029699 -0.050511 0.443825 8 C 0.005534 -0.038809 0.294550 -0.038338 -0.040025 0.013068 9 H 0.000643 -0.004629 -0.038060 0.002476 -0.000183 -0.000210 10 Cl -0.000438 0.000537 -0.057264 0.006779 -0.001833 0.003658 11 H 0.000001 -0.000039 0.003469 0.000203 0.004304 -0.031884 12 O 0.000000 0.000000 -0.000101 0.003613 -0.056659 0.328329 13 C 0.000000 0.000000 0.000010 -0.000150 0.004471 -0.039491 14 H 0.000000 0.000000 0.000000 0.000003 -0.000109 0.002850 15 H 0.000000 0.000000 -0.000003 -0.000002 -0.000075 -0.005323 16 H 0.000000 0.000000 -0.000005 0.000014 -0.000071 -0.006001 17 H 0.000006 -0.000040 0.004147 -0.033163 0.345413 -0.029355 18 H 0.004967 -0.005982 -0.040999 0.368496 -0.034873 0.003620 19 O -0.071348 0.555997 -0.089562 0.001589 -0.000096 -0.000015 20 H 0.359606 -0.020338 0.005497 -0.000025 0.000000 0.000000 21 H 0.356526 -0.025154 0.005324 -0.000459 -0.000052 0.000005 22 H 0.351574 -0.018396 -0.001949 0.002038 0.000213 -0.000001 7 8 9 10 11 12 1 C -0.000020 0.005534 0.000643 -0.000438 0.000001 0.000000 2 C 0.005937 -0.038809 -0.004629 0.000537 -0.000039 0.000000 3 C -0.030710 0.294550 -0.038060 -0.057264 0.003469 -0.000101 4 C -0.029699 -0.038338 0.002476 0.006779 0.000203 0.003613 5 C -0.050511 -0.040025 -0.000183 -0.001833 0.004304 -0.056659 6 C 0.443825 0.013068 -0.000210 0.003658 -0.031884 0.328329 7 C 5.276266 0.263198 -0.028923 -0.059568 0.360954 -0.067829 8 C 0.263198 5.388557 0.335394 0.243946 -0.038702 0.003406 9 H -0.028923 0.335394 0.441712 -0.035157 -0.001702 -0.000031 10 Cl -0.059568 0.243946 -0.035157 16.812078 -0.000102 -0.000040 11 H 0.360954 -0.038702 -0.001702 -0.000102 0.460679 -0.006154 12 O -0.067829 0.003406 -0.000031 -0.000040 -0.006154 8.146195 13 C -0.002784 0.000171 -0.000003 -0.000024 0.006443 0.215882 14 H -0.000006 -0.000001 0.000000 0.000000 -0.000144 -0.027537 15 H 0.004789 -0.000091 0.000007 -0.000028 0.001599 -0.030998 16 H 0.005285 0.000007 -0.000010 0.000024 0.001379 -0.030781 17 H 0.007316 -0.000178 0.000011 -0.000004 -0.000092 0.001013 18 H -0.000415 0.005375 -0.000115 -0.000118 0.000007 -0.000033 19 O 0.000966 -0.000305 0.016484 -0.000726 0.000004 0.000000 20 H 0.000001 -0.000113 -0.000009 -0.000009 0.000000 0.000000 21 H -0.000017 -0.000335 -0.000018 0.000259 0.000000 0.000000 22 H 0.000003 -0.000047 -0.000017 0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000006 0.004967 2 C 0.000000 0.000000 0.000000 0.000000 -0.000040 -0.005982 3 C 0.000010 0.000000 -0.000003 -0.000005 0.004147 -0.040999 4 C -0.000150 0.000003 -0.000002 0.000014 -0.033163 0.368496 5 C 0.004471 -0.000109 -0.000075 -0.000071 0.345413 -0.034873 6 C -0.039491 0.002850 -0.005323 -0.006001 -0.029355 0.003620 7 C -0.002784 -0.000006 0.004789 0.005285 0.007316 -0.000415 8 C 0.000171 -0.000001 -0.000091 0.000007 -0.000178 0.005375 9 H -0.000003 0.000000 0.000007 -0.000010 0.000011 -0.000115 10 Cl -0.000024 0.000000 -0.000028 0.000024 -0.000004 -0.000118 11 H 0.006443 -0.000144 0.001599 0.001379 -0.000092 0.000007 12 O 0.215882 -0.027537 -0.030998 -0.030781 0.001013 -0.000033 13 C 4.948499 0.388192 0.368388 0.367350 -0.000155 0.000002 14 H 0.388192 0.456101 -0.024422 -0.024292 -0.000033 0.000000 15 H 0.368388 -0.024422 0.532620 -0.039078 0.000030 0.000000 16 H 0.367350 -0.024292 -0.039078 0.536969 0.000023 0.000000 17 H -0.000155 -0.000033 0.000030 0.000023 0.458062 -0.004422 18 H 0.000002 0.000000 0.000000 0.000000 -0.004422 0.481746 19 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000071 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000107 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000004 22 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.002372 19 20 21 22 1 C -0.071348 0.359606 0.356526 0.351574 2 C 0.555997 -0.020338 -0.025154 -0.018396 3 C -0.089562 0.005497 0.005324 -0.001949 4 C 0.001589 -0.000025 -0.000459 0.002038 5 C -0.000096 0.000000 -0.000052 0.000213 6 C -0.000015 0.000000 0.000005 -0.000001 7 C 0.000966 0.000001 -0.000017 0.000003 8 C -0.000305 -0.000113 -0.000335 -0.000047 9 H 0.016484 -0.000009 -0.000018 -0.000017 10 Cl -0.000726 -0.000009 0.000259 0.000006 11 H 0.000004 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 -0.000001 -0.000002 18 H 0.000071 -0.000107 -0.000004 0.002372 19 O 7.956519 0.003027 0.001331 0.000785 20 H 0.003027 0.451913 -0.017123 -0.017441 21 H 0.001331 -0.017123 0.496067 -0.024973 22 H 0.000785 -0.017441 -0.024973 0.504070 Mulliken charges: 1 1 C -0.550374 2 C 0.441961 3 C 0.137663 4 C -0.134247 5 C -0.100793 6 C 0.441247 7 C -0.098058 8 C -0.396263 9 H 0.312341 10 Cl 0.088024 11 H 0.239776 12 O -0.478274 13 C -0.256800 14 H 0.229399 15 H 0.192588 16 H 0.189187 17 H 0.251423 18 H 0.220411 19 O -0.374721 20 H 0.235122 21 H 0.208625 22 H 0.201763 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095136 2 C 0.441961 3 C 0.137663 4 C 0.086165 5 C 0.150630 6 C 0.441247 7 C 0.141718 8 C -0.083922 10 Cl 0.088024 12 O -0.478274 13 C 0.354374 19 O -0.374721 Electronic spatial extent (au): = 2662.2510 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5129 Y= 3.2572 Z= -0.5611 Tot= 4.8234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7195 YY= -60.6746 ZZ= -73.4720 XY= 9.7690 XZ= -7.0469 YZ= -3.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2359 YY= -1.7192 ZZ= -14.5166 XY= 9.7690 XZ= -7.0469 YZ= -3.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.5721 YYY= 15.0845 ZZZ= 0.8137 XYY= 1.4711 XXY= 6.3101 XXZ= -10.5156 XZZ= -4.8993 YZZ= -3.8603 YYZ= -6.6996 XYZ= 4.0407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1755.0856 YYYY= -690.1150 ZZZZ= -202.1838 XXXY= 106.6703 XXXZ= -71.8947 YYYX= -15.0892 YYYZ= -4.4792 ZZZX= -3.7019 ZZZY= 0.6947 XXYY= -484.6881 XXZZ= -435.0181 YYZZ= -155.4081 XXYZ= -1.8770 YYXZ= -0.3138 ZZXY= -2.1664 N-N= 7.729330068096D+02 E-N=-3.784207399994D+03 KE= 9.532303487335D+02 B after Tr= -0.115784 0.458477 0.243707 Rot= 0.998647 -0.048254 -0.015634 -0.011430 Ang= -5.96 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 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 Cl,8,B9,3,A8,4,D7,0 H,7,B10,6,A9,5,D8,0 O,6,B11,7,A10,8,D9,0 C,12,B12,6,A11,7,D10,0 H,13,B13,12,A12,6,D11,0 H,13,B14,12,A13,6,D12,0 H,13,B15,12,A14,6,D13,0 H,5,B16,6,A15,7,D14,0 H,4,B17,5,A16,6,D15,0 O,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.5042243 B2=1.5199996 B3=1.37573292 B4=1.40685608 B5=1.4239824 B6=1.38169867 B7=1.48894465 B8=1.10411597 B9=1.83125112 B10=1.08409831 B11=1.33216091 B12=1.44137961 B13=1.08851164 B14=1.09504084 B15=1.09523393 B16=1.08809653 B17=1.08503361 B18=1.21551137 B19=1.09119061 B20=1.09648433 B21=1.09748964 A1=119.41061404 A2=123.88702271 A3=120.22825429 A4=123.72970274 A5=117.79920521 A6=119.19441195 A7=106.12675653 A8=109.48649064 A9=122.1168625 A10=127.17295888 A11=119.13671303 A12=105.21037602 A13=110.4562472 A14=110.44078407 A15=116.63237314 A16=118.68355809 A17=115.92707606 A18=108.73556429 A19=110.95573041 A20=111.02352515 D1=-35.81983411 D2=-171.00849517 D3=0.38618377 D4=-2.6890527 D5=1.0008572 D6=-124.30527511 D7=123.64698955 D8=-175.06463859 D9=-178.86918629 D10=0.79487927 D11=178.7716582 D12=-62.64724088 D13=60.19488925 D14=177.35125576 D15=-178.47685031 D16=142.95249756 D17=-175.52009941 D18=-54.6364907 D19=64.92758199 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C9H10Cl1O2(1+)\BESSELMAN\31 -Oct-2015\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10O2 JCE EAS ortho intermediate 1\\1,1\C,0.0070333079,-0.0526826372,-0.0541481 513\C,0.1463178241,-0.5653795753,1.3531302242\C,1.4545904128,-0.355478 2637,2.0979544058\C,2.6929380315,-0.3981445915,1.5001954083\C,3.859707 8371,-0.3819056418,2.2860888754\C,3.8538910893,-0.3302805944,3.7091232 701\C,2.6310496943,-0.2370103349,4.3455592802\C,1.3669873869,-0.269425 4987,3.58182664\H,0.746380029,-1.1244602006,3.9025044312\Cl,0.38573544 61,1.2036989171,4.0514325725\H,2.5481117105,-0.1143564858,5.419498974\ O,5.0587710121,-0.3349018616,4.2773623878\C,5.1580102097,-0.2514067236 ,5.7128955053\H,6.2240461101,-0.2954080313,5.928508412\H,4.7436997119, 0.697002066,6.0706412454\H,4.6469982136,-1.0991870391,6.1815879735\H,4 .8342819663,-0.4103166015,1.8030235237\H,2.7923313361,-0.4635862592,0. 4217074398\O,-0.7172498452,-1.1718976039,1.9563338853\H,-1.0169850871, -0.2240680484,-0.3898717207\H,0.2413916066,1.0171713814,-0.1067453321\ H,0.692358834,-0.5756485663,-0.7333528851\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-959.2965345\RMSD=5.404e-09\RMSF=8.214e-06\Dipole=1.8699147 ,-0.2211665,-0.235791\Quadrupole=-0.5043699,-11.1294803,11.6338502,-2. 8233884,8.8945789,-0.5491903\PG=C01 [X(C9H10Cl1O2)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 41 minutes 40.7 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 18:25:28 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" ------------------------------------ C9H10O2 JCE EAS ortho intermediate 1 ------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0887268274,0.1987095358,0.0062660967 C,0,0.0505576888,-0.3139874022,1.4135444722 C,0,1.3588302775,-0.1040860906,2.1583686538 C,0,2.5971778962,-0.1467524185,1.5606096563 C,0,3.7639477018,-0.1305134688,2.3465031234 C,0,3.758130954,-0.0788884213,3.7695375181 C,0,2.535289559,0.0143818382,4.4059735282 C,0,1.2712272516,-0.0180333256,3.642240888 H,0,0.6506198937,-0.8730680276,3.9629186792 Cl,0,0.2899753108,1.4550910902,4.1118468205 H,0,2.4523515751,0.1370356872,5.479913222 O,0,4.9630108768,-0.0835096886,4.3377766358 C,0,5.0622500744,-0.0000145505,5.7733097533 H,0,6.1282859748,-0.0440158583,5.98892266 H,0,4.6479395766,0.948394239,6.1310554934 H,0,4.5512380783,-0.8477948661,6.2420022215 H,0,4.738521831,-0.1589244284,1.8634377717 H,0,2.6965712008,-0.2121940862,0.4821216878 O,0,-0.8130099805,-0.9205054309,2.0167481333 H,0,-1.1127452224,0.0273241247,-0.3294574727 H,0,0.1456314713,1.2685635544,-0.0463310841 H,0,0.5965986987,-0.3242563932,-0.6729386371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0965 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0975 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.52 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.2155 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3757 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4889 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4069 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.085 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.424 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3817 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.3322 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.4772 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.1041 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.8313 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4414 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0885 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.095 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 108.7356 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.9557 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.0235 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 109.8201 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 108.7089 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.5648 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4106 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.6498 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 115.9271 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.887 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 116.4673 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1944 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2283 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 121.0782 calculate D2E/DX2 analytically ! ! A15 A(5,4,18) 118.6836 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.7297 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 119.6379 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 116.6324 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.7992 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 114.9894 calculate D2E/DX2 analytically ! ! A21 A(7,6,12) 127.173 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.1778 calculate D2E/DX2 analytically ! ! A23 A(6,7,11) 122.1169 calculate D2E/DX2 analytically ! ! A24 A(8,7,11) 116.691 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 117.7857 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 106.1268 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 109.4865 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 110.3535 calculate D2E/DX2 analytically ! ! A29 A(7,8,10) 107.9558 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 104.3175 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 119.1367 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 105.2104 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 110.4562 calculate D2E/DX2 analytically ! ! A34 A(12,13,16) 110.4408 calculate D2E/DX2 analytically ! ! A35 A(14,13,15) 109.9279 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 109.931 calculate D2E/DX2 analytically ! ! A37 A(15,13,16) 110.7368 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -175.5201 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,19) 5.8221 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -54.6365 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,19) 126.7057 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 64.9276 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,19) -113.7303 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -35.8198 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 151.9712 calculate D2E/DX2 analytically ! ! D9 D(19,2,3,4) 142.9525 calculate D2E/DX2 analytically ! ! D10 D(19,2,3,8) -29.2564 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -171.0085 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,18) 7.8269 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 1.0009 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,18) 179.8362 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 172.4547 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 48.2881 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) -63.7596 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,7) -0.1387 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,9) -124.3053 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) 123.647 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.3862 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,17) -179.6553 calculate D2E/DX2 analytically ! ! D23 D(18,4,5,6) -178.4769 calculate D2E/DX2 analytically ! ! D24 D(18,4,5,17) 1.4817 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -2.6891 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) 179.4038 calculate D2E/DX2 analytically ! ! D27 D(17,5,6,7) 177.3513 calculate D2E/DX2 analytically ! ! D28 D(17,5,6,12) -0.5559 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 3.5116 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,11) -175.0646 calculate D2E/DX2 analytically ! ! D31 D(12,6,7,8) -178.8692 calculate D2E/DX2 analytically ! ! D32 D(12,6,7,11) 2.5546 calculate D2E/DX2 analytically ! ! D33 D(5,6,12,13) 178.4714 calculate D2E/DX2 analytically ! ! D34 D(7,6,12,13) 0.7949 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) -2.2075 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) 119.8214 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,10) -126.7574 calculate D2E/DX2 analytically ! ! D38 D(11,7,8,3) 176.4428 calculate D2E/DX2 analytically ! ! D39 D(11,7,8,9) -61.5283 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,10) 51.8929 calculate D2E/DX2 analytically ! ! D41 D(6,12,13,14) 178.7717 calculate D2E/DX2 analytically ! ! D42 D(6,12,13,15) -62.6472 calculate D2E/DX2 analytically ! ! D43 D(6,12,13,16) 60.1949 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088727 0.198710 0.006266 2 6 0 0.050558 -0.313987 1.413544 3 6 0 1.358830 -0.104086 2.158369 4 6 0 2.597178 -0.146752 1.560610 5 6 0 3.763948 -0.130513 2.346503 6 6 0 3.758131 -0.078888 3.769538 7 6 0 2.535290 0.014382 4.405974 8 6 0 1.271227 -0.018033 3.642241 9 1 0 0.650620 -0.873068 3.962919 10 17 0 0.289975 1.455091 4.111847 11 1 0 2.452352 0.137036 5.479913 12 8 0 4.963011 -0.083510 4.337777 13 6 0 5.062250 -0.000015 5.773310 14 1 0 6.128286 -0.044016 5.988923 15 1 0 4.647940 0.948394 6.131055 16 1 0 4.551238 -0.847795 6.242002 17 1 0 4.738522 -0.158924 1.863438 18 1 0 2.696571 -0.212194 0.482122 19 8 0 -0.813010 -0.920505 2.016748 20 1 0 -1.112745 0.027324 -0.329457 21 1 0 0.145631 1.268564 -0.046331 22 1 0 0.596599 -0.324256 -0.672939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504224 0.000000 3 C 2.611255 1.520000 0.000000 4 C 3.122405 2.556339 1.375733 0.000000 5 C 4.519756 3.833189 2.412609 1.406856 0.000000 6 C 5.388654 4.399099 2.890181 2.496353 1.423982 7 C 5.126096 3.903377 2.539649 2.850595 2.402502 8 C 3.888028 2.558263 1.488945 2.471417 2.811626 9 H 4.165386 2.678051 2.085497 3.176116 3.585665 10 Cl 4.310186 3.235397 2.718375 3.794456 4.207026 11 H 6.035039 4.744195 3.505223 3.932232 3.407363 12 O 6.660457 5.721578 4.211931 3.648811 2.324894 13 C 7.735040 6.650052 5.176287 4.883130 3.666827 14 H 8.631474 7.612211 6.117553 5.664736 4.343362 15 H 7.778887 6.707044 5.263857 5.127762 4.033401 16 H 7.842758 6.622317 5.236471 5.121059 4.038469 17 H 5.184527 4.712054 3.392979 2.162685 1.088097 18 H 2.855375 2.807009 2.147334 1.085034 2.149856 19 O 2.412316 1.215511 2.324540 3.526491 4.656326 20 H 1.091191 2.123163 3.509307 4.167276 5.564873 21 H 1.096484 2.155167 2.866482 3.255066 4.557991 22 H 1.097490 2.156775 2.940370 3.003758 4.380259 6 7 8 9 10 6 C 0.000000 7 C 1.381699 0.000000 8 C 2.490903 1.477224 0.000000 9 H 3.213214 2.129752 1.104116 0.000000 10 Cl 3.807673 2.683950 1.831251 2.360629 0.000000 11 H 2.162653 1.084098 2.190009 2.562776 2.878324 12 O 1.332161 2.430651 3.757303 4.400072 4.924997 13 C 2.392081 2.873212 4.348981 4.847909 5.258555 14 H 3.247233 3.926673 5.394313 5.898885 6.313209 15 H 2.724672 2.882981 4.304691 4.898684 4.829679 16 H 2.708010 2.859790 4.266818 4.517708 5.291428 17 H 2.144945 3.368791 3.899503 4.650673 5.239271 18 H 3.457135 3.933696 3.472126 4.091286 4.663309 19 O 4.967486 4.218237 2.792978 2.435578 3.354024 20 H 6.366983 5.977678 4.632469 4.727013 4.871481 21 H 5.424632 5.206386 4.065447 4.573367 4.164861 22 H 5.458121 5.446884 4.378318 4.668542 5.114124 11 12 13 14 15 11 H 0.000000 12 O 2.767043 0.000000 13 C 2.629911 1.441380 0.000000 14 H 3.715422 2.021314 1.088512 0.000000 15 H 2.429588 2.092832 1.095041 1.787877 0.000000 16 H 2.440491 2.092789 1.095234 1.788069 1.802209 17 H 4.288713 2.485646 3.926468 4.354799 4.409866 18 H 5.015927 4.474303 5.799839 6.490748 6.088124 19 O 4.875909 6.280936 7.034041 8.045371 7.088179 20 H 6.816945 7.662256 8.681882 9.610388 8.704716 21 H 6.094316 6.652492 7.723383 8.598797 7.650712 22 H 6.443151 6.650623 7.848649 8.663631 8.020433 16 17 18 19 20 16 H 0.000000 17 H 4.436377 0.000000 18 H 6.084406 2.465854 0.000000 19 O 6.828852 5.605624 3.895375 0.000000 20 H 8.719554 6.251464 3.902169 2.548118 0.000000 21 H 7.964388 5.174899 2.996531 3.157105 1.790069 22 H 7.983087 4.859637 2.399293 3.094661 1.778608 21 22 21 H 0.000000 22 H 1.770052 0.000000 Stoichiometry C9H10ClO2(1+) Framework group C1[X(C9H10ClO2)] Deg. of freedom 60 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 3.427540 1.249483 -0.493666 2 6 0 2.491830 0.416579 0.339046 3 6 0 0.995435 0.494497 0.083841 4 6 0 0.338095 1.647470 -0.278372 5 6 0 -1.067971 1.680339 -0.312158 6 6 0 -1.893108 0.568573 0.020783 7 6 0 -1.270752 -0.622320 0.342557 8 6 0 0.201360 -0.720278 0.416593 9 1 0 0.515524 -1.023777 1.430625 10 17 0 0.729445 -2.107871 -0.655412 11 1 0 -1.829385 -1.532249 0.530250 12 8 0 -3.203245 0.796234 -0.058988 13 6 0 -4.120898 -0.277965 0.226643 14 1 0 -5.112708 0.156931 0.116940 15 1 0 -3.989840 -1.094351 -0.491307 16 1 0 -3.982064 -0.637183 1.251935 17 1 0 -1.577909 2.595700 -0.605470 18 1 0 0.886208 2.550963 -0.524483 19 8 0 2.839386 -0.319476 1.241761 20 1 0 4.454554 1.001191 -0.221104 21 1 0 3.271466 1.063952 -1.563010 22 1 0 3.265284 2.320300 -0.316160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214262 0.5126951 0.4119828 Standard basis: 6-31G(d) (6D, 7F) There are 204 symmetry adapted cartesian basis functions of A symmetry. There are 204 symmetry adapted basis functions of A symmetry. 204 basis functions, 400 primitive gaussians, 204 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 772.9330068096 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 204 RedAO= T EigKep= 6.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Initial guess from the checkpoint file: "/scratch/webmo-5066/488678/Gau-27858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -959.296534538 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 204 NBasis= 204 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 204 NOA= 48 NOB= 48 NVA= 156 NVB= 156 **** Warning!!: The smallest alpha delta epsilon is 0.87726070D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.09D-14 1.45D-09 XBig12= 2.36D+02 8.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.09D-14 1.45D-09 XBig12= 4.42D+01 1.01D+00. 66 vectors produced by pass 2 Test12= 1.09D-14 1.45D-09 XBig12= 4.87D-01 1.17D-01. 66 vectors produced by pass 3 Test12= 1.09D-14 1.45D-09 XBig12= 1.77D-03 5.93D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.45D-09 XBig12= 2.66D-06 2.04D-04. 50 vectors produced by pass 5 Test12= 1.09D-14 1.45D-09 XBig12= 2.35D-09 5.76D-06. 7 vectors produced by pass 6 Test12= 1.09D-14 1.45D-09 XBig12= 1.96D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 1.09D-14 1.45D-09 XBig12= 1.72D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 390 with 69 vectors. Isotropic polarizability for W= 0.000000 113.67 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.71105 -19.36076 -19.31227 -10.46099 -10.45033 Alpha occ. eigenvalues -- -10.44893 -10.44185 -10.43487 -10.42173 -10.41045 Alpha occ. eigenvalues -- -10.39097 -10.33433 -9.62637 -7.39210 -7.37975 Alpha occ. eigenvalues -- -7.37942 -1.25229 -1.21214 -1.08116 -1.01679 Alpha occ. eigenvalues -- -0.97272 -0.93380 -0.89963 -0.87575 -0.82402 Alpha occ. eigenvalues -- -0.80124 -0.74635 -0.70589 -0.69338 -0.66580 Alpha occ. eigenvalues -- -0.64917 -0.64483 -0.63128 -0.61396 -0.60245 Alpha occ. eigenvalues -- -0.59553 -0.58997 -0.57813 -0.55776 -0.54907 Alpha occ. eigenvalues -- -0.53660 -0.51991 -0.50881 -0.49595 -0.47281 Alpha occ. eigenvalues -- -0.46284 -0.42868 -0.41669 Alpha virt. eigenvalues -- -0.32897 -0.21426 -0.16334 -0.14341 -0.08831 Alpha virt. eigenvalues -- -0.06774 -0.04708 -0.04420 -0.02387 -0.01499 Alpha virt. eigenvalues -- -0.00439 0.00595 0.02074 0.02469 0.02859 Alpha virt. eigenvalues -- 0.03484 0.04316 0.06744 0.07819 0.09183 Alpha virt. eigenvalues -- 0.13620 0.14308 0.17723 0.18343 0.21843 Alpha virt. eigenvalues -- 0.26809 0.28015 0.29707 0.30015 0.31790 Alpha virt. eigenvalues -- 0.32090 0.33205 0.35993 0.36358 0.38081 Alpha virt. eigenvalues -- 0.38848 0.39588 0.40128 0.40884 0.41075 Alpha virt. eigenvalues -- 0.44045 0.44348 0.44714 0.45602 0.48317 Alpha virt. eigenvalues -- 0.50169 0.53524 0.55645 0.56155 0.59592 Alpha virt. eigenvalues -- 0.59913 0.62245 0.64274 0.64801 0.66329 Alpha virt. eigenvalues -- 0.67840 0.68424 0.69914 0.70488 0.71982 Alpha virt. eigenvalues -- 0.72417 0.72851 0.74770 0.76163 0.77780 Alpha virt. eigenvalues -- 0.79463 0.80035 0.80883 0.81687 0.83019 Alpha virt. eigenvalues -- 0.85276 0.85858 0.87432 0.90563 0.91092 Alpha virt. eigenvalues -- 0.93248 0.95405 0.97019 0.99885 1.03299 Alpha virt. eigenvalues -- 1.05505 1.07532 1.08823 1.16256 1.17533 Alpha virt. eigenvalues -- 1.18255 1.24014 1.24374 1.26411 1.29827 Alpha virt. eigenvalues -- 1.32126 1.35316 1.36955 1.44577 1.46637 Alpha virt. eigenvalues -- 1.50468 1.56190 1.57371 1.60208 1.61625 Alpha virt. eigenvalues -- 1.65182 1.66451 1.66781 1.69811 1.73100 Alpha virt. eigenvalues -- 1.74291 1.75731 1.77580 1.78674 1.81655 Alpha virt. eigenvalues -- 1.84551 1.86764 1.88899 1.91756 1.93490 Alpha virt. eigenvalues -- 1.95088 1.99054 2.00392 2.03514 2.06640 Alpha virt. eigenvalues -- 2.07312 2.07950 2.12272 2.13860 2.15149 Alpha virt. eigenvalues -- 2.18295 2.24396 2.31365 2.32825 2.36045 Alpha virt. eigenvalues -- 2.37167 2.42335 2.42655 2.44286 2.50547 Alpha virt. eigenvalues -- 2.53041 2.55937 2.59010 2.73253 2.76852 Alpha virt. eigenvalues -- 2.82077 2.85948 2.99267 3.11942 3.82298 Alpha virt. eigenvalues -- 3.83985 3.89962 3.93383 3.99981 4.05688 Alpha virt. eigenvalues -- 4.09062 4.15350 4.19380 4.26020 4.34930 Alpha virt. eigenvalues -- 4.56803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316054 0.355034 -0.125129 -0.002638 0.000020 -0.000018 2 C 0.355034 4.541629 0.241993 -0.032843 0.003402 -0.000258 3 C -0.125129 0.241993 5.200635 0.516613 0.002423 -0.028540 4 C -0.002638 -0.032843 0.516613 4.941353 0.454057 -0.025670 5 C 0.000020 0.003402 0.002423 0.454057 5.001369 0.469607 6 C -0.000018 -0.000258 -0.028540 -0.025670 0.469607 4.460555 7 C -0.000020 0.005937 -0.030710 -0.029699 -0.050511 0.443825 8 C 0.005534 -0.038809 0.294550 -0.038338 -0.040025 0.013068 9 H 0.000643 -0.004629 -0.038060 0.002476 -0.000183 -0.000210 10 Cl -0.000438 0.000537 -0.057264 0.006779 -0.001833 0.003658 11 H 0.000001 -0.000039 0.003469 0.000203 0.004304 -0.031884 12 O 0.000000 0.000000 -0.000101 0.003613 -0.056659 0.328329 13 C 0.000000 0.000000 0.000010 -0.000150 0.004471 -0.039491 14 H 0.000000 0.000000 0.000000 0.000003 -0.000109 0.002850 15 H 0.000000 0.000000 -0.000003 -0.000002 -0.000075 -0.005323 16 H 0.000000 0.000000 -0.000005 0.000014 -0.000071 -0.006001 17 H 0.000006 -0.000040 0.004147 -0.033163 0.345413 -0.029355 18 H 0.004967 -0.005982 -0.040999 0.368496 -0.034873 0.003620 19 O -0.071348 0.555997 -0.089562 0.001589 -0.000096 -0.000015 20 H 0.359606 -0.020338 0.005497 -0.000025 0.000000 0.000000 21 H 0.356526 -0.025154 0.005324 -0.000459 -0.000052 0.000005 22 H 0.351574 -0.018396 -0.001949 0.002038 0.000213 -0.000001 7 8 9 10 11 12 1 C -0.000020 0.005534 0.000643 -0.000438 0.000001 0.000000 2 C 0.005937 -0.038809 -0.004629 0.000537 -0.000039 0.000000 3 C -0.030710 0.294550 -0.038060 -0.057264 0.003469 -0.000101 4 C -0.029699 -0.038338 0.002476 0.006779 0.000203 0.003613 5 C -0.050511 -0.040025 -0.000183 -0.001833 0.004304 -0.056659 6 C 0.443825 0.013068 -0.000210 0.003658 -0.031884 0.328329 7 C 5.276266 0.263198 -0.028923 -0.059568 0.360954 -0.067829 8 C 0.263198 5.388557 0.335394 0.243946 -0.038702 0.003406 9 H -0.028923 0.335394 0.441712 -0.035157 -0.001702 -0.000031 10 Cl -0.059568 0.243946 -0.035157 16.812078 -0.000102 -0.000040 11 H 0.360954 -0.038702 -0.001702 -0.000102 0.460680 -0.006154 12 O -0.067829 0.003406 -0.000031 -0.000040 -0.006154 8.146195 13 C -0.002784 0.000171 -0.000003 -0.000024 0.006443 0.215882 14 H -0.000006 -0.000001 0.000000 0.000000 -0.000144 -0.027537 15 H 0.004789 -0.000091 0.000007 -0.000028 0.001599 -0.030998 16 H 0.005285 0.000007 -0.000010 0.000024 0.001379 -0.030781 17 H 0.007316 -0.000178 0.000011 -0.000004 -0.000092 0.001013 18 H -0.000415 0.005375 -0.000115 -0.000118 0.000007 -0.000033 19 O 0.000966 -0.000305 0.016484 -0.000726 0.000004 0.000000 20 H 0.000001 -0.000113 -0.000009 -0.000009 0.000000 0.000000 21 H -0.000017 -0.000335 -0.000018 0.000259 0.000000 0.000000 22 H 0.000003 -0.000047 -0.000017 0.000006 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000006 0.004967 2 C 0.000000 0.000000 0.000000 0.000000 -0.000040 -0.005982 3 C 0.000010 0.000000 -0.000003 -0.000005 0.004147 -0.040999 4 C -0.000150 0.000003 -0.000002 0.000014 -0.033163 0.368496 5 C 0.004471 -0.000109 -0.000075 -0.000071 0.345413 -0.034873 6 C -0.039491 0.002850 -0.005323 -0.006001 -0.029355 0.003620 7 C -0.002784 -0.000006 0.004789 0.005285 0.007316 -0.000415 8 C 0.000171 -0.000001 -0.000091 0.000007 -0.000178 0.005375 9 H -0.000003 0.000000 0.000007 -0.000010 0.000011 -0.000115 10 Cl -0.000024 0.000000 -0.000028 0.000024 -0.000004 -0.000118 11 H 0.006443 -0.000144 0.001599 0.001379 -0.000092 0.000007 12 O 0.215882 -0.027537 -0.030998 -0.030781 0.001013 -0.000033 13 C 4.948499 0.388192 0.368388 0.367350 -0.000155 0.000002 14 H 0.388192 0.456101 -0.024422 -0.024292 -0.000033 0.000000 15 H 0.368388 -0.024422 0.532620 -0.039078 0.000030 0.000000 16 H 0.367350 -0.024292 -0.039078 0.536970 0.000023 0.000000 17 H -0.000155 -0.000033 0.000030 0.000023 0.458062 -0.004422 18 H 0.000002 0.000000 0.000000 0.000000 -0.004422 0.481746 19 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000071 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000107 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000004 22 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.002372 19 20 21 22 1 C -0.071348 0.359606 0.356526 0.351574 2 C 0.555997 -0.020338 -0.025154 -0.018396 3 C -0.089562 0.005497 0.005324 -0.001949 4 C 0.001589 -0.000025 -0.000459 0.002038 5 C -0.000096 0.000000 -0.000052 0.000213 6 C -0.000015 0.000000 0.000005 -0.000001 7 C 0.000966 0.000001 -0.000017 0.000003 8 C -0.000305 -0.000113 -0.000335 -0.000047 9 H 0.016484 -0.000009 -0.000018 -0.000017 10 Cl -0.000726 -0.000009 0.000259 0.000006 11 H 0.000004 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 -0.000001 -0.000002 18 H 0.000071 -0.000107 -0.000004 0.002372 19 O 7.956520 0.003027 0.001331 0.000785 20 H 0.003027 0.451913 -0.017123 -0.017441 21 H 0.001331 -0.017123 0.496067 -0.024973 22 H 0.000785 -0.017441 -0.024973 0.504070 Mulliken charges: 1 1 C -0.550374 2 C 0.441961 3 C 0.137662 4 C -0.134246 5 C -0.100793 6 C 0.441248 7 C -0.098058 8 C -0.396263 9 H 0.312341 10 Cl 0.088024 11 H 0.239776 12 O -0.478274 13 C -0.256800 14 H 0.229399 15 H 0.192588 16 H 0.189187 17 H 0.251423 18 H 0.220411 19 O -0.374722 20 H 0.235122 21 H 0.208625 22 H 0.201763 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095136 2 C 0.441961 3 C 0.137662 4 C 0.086165 5 C 0.150630 6 C 0.441248 7 C 0.141718 8 C -0.083922 10 Cl 0.088024 12 O -0.478274 13 C 0.354374 19 O -0.374722 APT charges: 1 1 C -0.155394 2 C 0.819590 3 C 0.050390 4 C -0.286941 5 C 0.422517 6 C 0.455612 7 C -0.048603 8 C 0.031793 9 H 0.161249 10 Cl -0.071282 11 H 0.107352 12 O -0.858796 13 C 0.515801 14 H 0.055883 15 H -0.003926 16 H -0.003839 17 H 0.113857 18 H 0.095600 19 O -0.570923 20 H 0.061475 21 H 0.052276 22 H 0.056309 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014666 2 C 0.819590 3 C 0.050390 4 C -0.191341 5 C 0.536374 6 C 0.455612 7 C 0.058749 8 C 0.193042 10 Cl -0.071282 12 O -0.858796 13 C 0.563919 19 O -0.570923 Electronic spatial extent (au): = 2662.2510 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5129 Y= 3.2573 Z= -0.5611 Tot= 4.8234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7195 YY= -60.6746 ZZ= -73.4720 XY= 9.7690 XZ= -7.0469 YZ= -3.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2359 YY= -1.7192 ZZ= -14.5166 XY= 9.7690 XZ= -7.0469 YZ= -3.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.5721 YYY= 15.0845 ZZZ= 0.8137 XYY= 1.4712 XXY= 6.3101 XXZ= -10.5156 XZZ= -4.8993 YZZ= -3.8603 YYZ= -6.6996 XYZ= 4.0407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1755.0856 YYYY= -690.1149 ZZZZ= -202.1838 XXXY= 106.6704 XXXZ= -71.8948 YYYX= -15.0892 YYYZ= -4.4792 ZZZX= -3.7019 ZZZY= 0.6947 XXYY= -484.6881 XXZZ= -435.0182 YYZZ= -155.4081 XXYZ= -1.8770 YYXZ= -0.3138 ZZXY= -2.1664 N-N= 7.729330068096D+02 E-N=-3.784207402872D+03 KE= 9.532303500309D+02 Exact polarizability: 157.416 -1.274 116.186 -0.349 -8.017 67.414 Approx polarizability: 230.757 -14.105 218.296 7.227 -25.943 114.862 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 --- -6.1842 -3.2254 0.0019 0.0023 0.0030 5.7641 Low frequencies --- 35.6389 55.6069 74.4309 Diagonal vibrational polarizability: 43.7945059 42.0512035 51.0533715 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 -- 35.5651 55.5983 74.4174 Red. masses -- 3.4772 4.9270 5.2502 Frc consts -- 0.0026 0.0090 0.0171 IR Inten -- 2.8397 1.9555 1.2979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 0.19 -0.06 0.08 -0.10 0.00 0.10 0.12 2 6 0.01 0.00 0.00 0.01 -0.01 -0.10 -0.04 0.02 -0.01 3 6 0.01 -0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 -0.12 4 6 0.02 -0.04 -0.11 -0.01 0.06 0.17 -0.02 0.02 -0.03 5 6 0.02 -0.04 -0.13 -0.01 0.08 0.18 -0.02 0.05 0.01 6 6 0.01 -0.01 -0.03 -0.01 0.04 0.04 -0.02 0.03 -0.05 7 6 0.01 0.02 0.08 -0.01 0.02 -0.03 -0.03 -0.03 -0.27 8 6 0.01 0.01 0.06 -0.01 0.02 0.00 -0.03 -0.03 -0.21 9 1 0.04 -0.01 0.04 -0.06 0.09 0.04 -0.15 0.10 -0.12 10 17 -0.06 0.00 0.02 0.02 -0.07 0.15 0.14 -0.15 0.06 11 1 0.01 0.03 0.15 -0.01 0.01 -0.08 -0.03 -0.06 -0.41 12 8 0.01 -0.01 -0.04 -0.01 0.03 -0.01 -0.02 0.08 0.10 13 6 0.01 0.02 0.07 -0.01 -0.04 -0.26 -0.04 0.11 0.18 14 1 0.01 0.01 0.04 -0.01 -0.05 -0.32 -0.03 0.19 0.41 15 1 0.00 -0.05 0.15 0.10 0.06 -0.35 -0.23 0.18 0.07 16 1 0.02 0.12 0.10 -0.13 -0.16 -0.29 0.14 0.01 0.11 17 1 0.02 -0.07 -0.22 -0.01 0.11 0.28 -0.01 0.08 0.12 18 1 0.02 -0.06 -0.18 -0.01 0.08 0.24 -0.01 0.04 0.05 19 8 0.05 -0.16 -0.15 0.10 -0.11 -0.21 -0.10 0.00 0.00 20 1 -0.01 0.15 0.09 -0.04 0.01 -0.25 -0.01 0.07 0.15 21 1 -0.04 0.54 0.14 -0.19 0.24 -0.11 0.06 0.21 0.09 22 1 0.00 0.18 0.51 -0.01 0.06 0.08 -0.01 0.08 0.22 4 5 6 A A A Frequencies -- 119.5614 126.0263 147.6714 Red. masses -- 1.2556 4.2844 4.5375 Frc consts -- 0.0106 0.0401 0.0583 IR Inten -- 0.2815 5.0193 2.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.06 0.11 0.08 0.07 -0.14 0.04 2 6 0.00 0.00 0.00 0.02 0.06 -0.01 -0.04 -0.06 -0.02 3 6 0.00 0.03 0.00 0.04 -0.03 -0.12 -0.03 0.05 -0.05 4 6 -0.01 0.02 0.01 0.03 -0.03 -0.11 -0.04 0.01 -0.18 5 6 -0.01 0.01 0.00 0.03 0.01 0.01 -0.04 0.00 -0.09 6 6 -0.01 0.01 -0.01 0.03 0.03 0.10 -0.03 0.03 0.08 7 6 0.00 0.01 0.00 0.03 0.02 0.04 -0.01 0.03 0.04 8 6 0.00 0.02 0.00 0.04 -0.02 -0.06 -0.01 0.07 0.02 9 1 0.00 0.03 0.00 0.09 0.02 -0.07 0.01 0.10 0.02 10 17 0.01 0.02 0.02 -0.13 -0.11 -0.02 0.11 0.11 0.04 11 1 0.01 0.01 0.00 0.03 0.02 0.06 0.01 0.03 0.05 12 8 -0.01 -0.01 -0.01 0.03 0.05 0.20 -0.04 0.03 0.21 13 6 0.00 -0.02 0.02 0.05 -0.07 -0.17 0.02 -0.10 -0.10 14 1 0.00 -0.03 0.02 0.04 -0.10 -0.18 -0.01 -0.13 -0.04 15 1 0.00 -0.03 0.03 0.19 0.12 -0.36 0.11 0.09 -0.30 16 1 0.02 0.01 0.02 -0.06 -0.32 -0.24 -0.02 -0.35 -0.18 17 1 -0.02 0.01 0.00 0.02 0.01 0.04 -0.06 -0.03 -0.15 18 1 -0.02 0.03 0.01 0.02 -0.04 -0.15 -0.04 -0.02 -0.31 19 8 -0.01 -0.08 -0.06 -0.02 0.13 0.06 -0.14 -0.15 -0.05 20 1 0.01 0.36 0.41 0.04 0.31 0.32 0.04 -0.40 -0.06 21 1 0.40 -0.45 0.05 0.31 -0.06 0.07 -0.04 0.07 0.02 22 1 -0.33 0.02 -0.44 -0.15 0.11 -0.11 0.30 -0.14 0.24 7 8 9 A A A Frequencies -- 160.7896 214.3722 243.4507 Red. masses -- 3.6959 1.3536 2.2062 Frc consts -- 0.0563 0.0366 0.0770 IR Inten -- 6.5781 1.6575 1.3810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.07 -0.04 -0.05 0.00 -0.02 0.17 -0.02 0.03 2 6 0.00 -0.01 0.02 0.00 0.00 0.04 0.05 0.03 -0.05 3 6 -0.02 -0.09 0.06 0.00 0.00 0.06 0.03 0.04 -0.05 4 6 0.00 -0.12 -0.05 0.02 -0.01 0.01 -0.03 0.02 0.01 5 6 0.02 -0.10 -0.05 0.02 0.00 -0.06 -0.04 -0.04 0.06 6 6 -0.01 -0.05 0.06 0.00 0.02 -0.04 -0.02 -0.07 0.01 7 6 -0.04 -0.07 0.06 -0.01 0.01 -0.05 0.03 -0.03 0.06 8 6 -0.02 -0.08 0.07 -0.02 0.00 0.02 0.05 0.03 0.01 9 1 -0.04 -0.14 0.06 -0.06 -0.02 0.03 0.11 0.05 0.00 10 17 0.11 0.03 -0.03 -0.03 0.01 0.01 -0.02 0.01 0.01 11 1 -0.06 -0.06 0.07 -0.01 0.00 -0.12 0.07 -0.06 0.10 12 8 0.01 0.09 0.09 0.00 0.01 0.01 -0.02 -0.06 -0.06 13 6 -0.16 0.19 -0.10 0.06 -0.04 0.00 -0.16 0.06 -0.02 14 1 -0.09 0.36 -0.12 0.04 0.04 0.55 -0.10 0.31 0.36 15 1 -0.23 0.26 -0.20 -0.25 0.20 -0.33 -0.53 0.19 -0.23 16 1 -0.30 0.04 -0.14 0.43 -0.41 -0.18 0.04 -0.19 -0.14 17 1 0.02 -0.13 -0.14 0.04 -0.01 -0.13 -0.08 -0.04 0.12 18 1 0.02 -0.15 -0.15 0.03 -0.02 0.01 -0.08 0.06 0.02 19 8 0.10 0.02 0.00 0.05 -0.01 0.01 -0.01 0.03 -0.03 20 1 -0.09 0.29 0.02 -0.03 0.04 -0.06 0.12 -0.14 0.10 21 1 -0.06 -0.10 -0.02 -0.10 -0.04 -0.01 0.23 0.05 0.01 22 1 -0.33 0.07 -0.19 -0.08 0.00 -0.06 0.27 -0.01 0.07 10 11 12 A A A Frequencies -- 284.2765 323.8672 365.3883 Red. masses -- 4.0950 4.1703 4.1032 Frc consts -- 0.1950 0.2577 0.3228 IR Inten -- 6.9296 3.1642 0.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.00 -0.09 -0.01 -0.03 0.11 0.01 0.03 2 6 -0.12 -0.04 -0.08 -0.08 0.07 0.04 0.02 -0.03 -0.09 3 6 -0.05 -0.07 -0.12 -0.02 0.13 0.06 -0.04 -0.09 -0.01 4 6 0.03 -0.03 -0.09 -0.04 0.16 0.18 -0.03 -0.03 0.14 5 6 0.05 0.06 0.18 -0.01 -0.04 -0.20 -0.03 0.03 -0.08 6 6 0.09 -0.01 0.05 0.09 -0.05 0.00 -0.10 0.11 0.02 7 6 0.02 -0.01 0.16 0.11 -0.01 0.13 -0.13 0.13 0.22 8 6 0.01 -0.04 0.06 0.10 0.02 -0.06 -0.09 -0.06 -0.01 9 1 0.15 -0.01 0.02 0.24 0.02 -0.10 -0.06 -0.13 -0.04 10 17 0.04 0.01 -0.01 0.01 -0.10 -0.03 0.10 -0.07 -0.05 11 1 -0.02 0.03 0.24 0.11 0.02 0.26 -0.19 0.22 0.46 12 8 0.11 0.00 -0.15 0.10 -0.01 0.05 -0.12 0.09 -0.07 13 6 0.12 0.04 -0.01 0.00 0.07 -0.03 0.06 -0.05 0.01 14 1 0.12 0.11 0.31 0.05 0.18 -0.01 -0.03 -0.20 0.19 15 1 -0.12 0.11 -0.13 -0.06 0.10 -0.07 0.09 0.01 -0.06 16 1 0.37 -0.08 -0.09 -0.06 -0.01 -0.05 0.26 -0.09 -0.03 17 1 0.01 0.11 0.44 -0.10 -0.19 -0.50 0.07 0.02 -0.30 18 1 0.07 -0.07 -0.14 -0.06 0.22 0.35 0.02 -0.05 0.20 19 8 -0.21 0.01 0.00 -0.15 -0.05 -0.03 0.04 0.07 -0.02 20 1 -0.13 0.13 0.03 -0.07 -0.05 -0.11 0.06 -0.04 0.18 21 1 -0.08 0.06 -0.02 -0.19 -0.07 0.00 0.27 0.09 -0.01 22 1 -0.25 0.01 0.03 -0.03 0.01 -0.09 0.11 0.00 0.09 13 14 15 A A A Frequencies -- 404.8845 446.0130 495.7669 Red. masses -- 5.1619 3.9408 2.9783 Frc consts -- 0.4986 0.4619 0.4313 IR Inten -- 4.9207 0.9200 2.9323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 0.00 0.08 -0.03 0.02 0.02 0.03 -0.03 2 6 0.06 -0.02 0.18 -0.07 0.20 0.11 -0.05 0.02 -0.08 3 6 0.06 0.08 -0.02 -0.10 0.09 0.17 0.01 -0.05 0.09 4 6 0.01 0.03 -0.18 -0.11 -0.01 -0.14 0.07 -0.05 0.05 5 6 -0.04 0.14 0.05 -0.10 0.03 0.07 0.07 0.07 -0.04 6 6 -0.05 0.13 0.08 0.01 0.00 0.09 0.03 0.14 0.22 7 6 0.07 0.18 0.10 -0.02 -0.07 -0.02 0.05 0.07 -0.08 8 6 0.08 0.09 -0.08 -0.01 -0.05 0.11 0.02 -0.06 0.08 9 1 0.19 0.04 -0.12 -0.01 -0.19 0.06 -0.07 -0.12 0.09 10 17 0.05 -0.11 -0.06 0.01 -0.09 -0.05 0.00 -0.01 -0.01 11 1 0.07 0.19 0.12 -0.04 -0.10 -0.24 -0.03 0.01 -0.59 12 8 -0.10 -0.08 -0.07 0.04 0.07 -0.06 0.01 -0.10 -0.05 13 6 -0.16 -0.06 0.01 0.12 0.06 -0.02 -0.10 -0.05 0.01 14 1 -0.13 0.03 0.08 0.08 -0.03 0.01 -0.04 0.08 -0.02 15 1 -0.27 -0.07 -0.01 0.16 0.04 0.01 -0.20 -0.09 0.04 16 1 -0.12 -0.07 0.00 0.19 0.09 -0.01 -0.14 -0.01 0.03 17 1 0.02 0.21 0.18 -0.18 -0.01 0.11 0.16 -0.03 -0.49 18 1 -0.01 0.03 -0.23 -0.10 -0.07 -0.34 0.17 -0.16 -0.16 19 8 0.11 -0.11 0.09 0.06 0.00 -0.10 -0.11 0.03 -0.04 20 1 -0.03 0.10 -0.27 -0.01 -0.35 0.07 -0.01 -0.02 0.07 21 1 -0.40 -0.15 0.06 0.05 -0.21 0.05 0.13 0.06 -0.04 22 1 -0.20 -0.03 -0.07 0.43 0.05 -0.19 0.05 0.03 -0.01 16 17 18 A A A Frequencies -- 508.6240 557.2233 599.5319 Red. masses -- 3.8622 4.8805 3.3986 Frc consts -- 0.5887 0.8928 0.7197 IR Inten -- 1.4407 22.6621 2.5079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.09 -0.15 0.14 0.00 0.03 0.02 2 6 0.06 -0.08 0.01 -0.14 -0.12 -0.06 -0.07 0.21 0.15 3 6 0.02 0.03 -0.10 -0.16 0.00 -0.04 0.00 -0.08 -0.08 4 6 -0.07 0.03 0.02 -0.03 0.13 -0.03 0.13 -0.03 0.01 5 6 -0.06 -0.14 0.00 -0.02 0.14 -0.06 0.14 -0.04 0.00 6 6 -0.04 0.00 0.33 0.12 0.02 0.03 0.01 0.01 0.04 7 6 -0.03 -0.08 0.03 -0.02 -0.02 0.03 -0.09 -0.01 0.07 8 6 -0.01 0.04 -0.18 -0.10 -0.02 -0.07 -0.09 -0.06 -0.20 9 1 0.07 0.20 -0.15 0.00 0.08 -0.07 -0.08 0.07 -0.15 10 17 -0.01 0.04 0.03 0.00 0.01 0.01 -0.01 0.05 0.04 11 1 0.08 -0.24 -0.39 -0.15 0.05 0.01 -0.13 0.03 0.18 12 8 0.00 0.06 -0.13 0.15 -0.15 0.03 0.01 -0.04 -0.01 13 6 0.10 0.05 -0.02 -0.02 0.00 0.00 -0.04 -0.04 0.01 14 1 0.05 -0.06 0.05 0.09 0.23 -0.05 -0.01 0.02 0.02 15 1 0.12 0.02 0.01 -0.17 -0.02 0.00 -0.08 -0.04 0.00 16 1 0.24 0.11 -0.02 -0.16 -0.03 0.01 -0.05 -0.04 0.01 17 1 -0.14 -0.31 -0.40 -0.12 0.08 -0.06 0.19 0.00 0.06 18 1 -0.18 0.08 -0.06 0.07 0.08 0.02 0.18 -0.01 0.21 19 8 0.06 -0.02 0.06 0.24 0.11 -0.04 0.00 -0.03 -0.08 20 1 0.03 0.12 -0.07 -0.21 -0.25 0.46 -0.06 -0.30 -0.07 21 1 -0.07 0.04 0.01 0.25 0.04 0.07 -0.19 -0.32 0.10 22 1 -0.16 -0.04 0.08 -0.06 -0.16 0.28 0.43 0.14 -0.36 19 20 21 A A A Frequencies -- 635.4675 668.2077 749.0992 Red. masses -- 5.7272 4.5280 4.1199 Frc consts -- 1.3626 1.1912 1.3621 IR Inten -- 9.0572 11.8787 7.3610 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 -0.08 -0.16 -0.13 0.11 0.02 0.00 -0.05 2 6 0.09 -0.07 -0.04 -0.17 0.01 -0.08 -0.02 -0.04 -0.07 3 6 -0.01 0.18 0.14 0.07 0.07 0.05 0.01 0.07 0.34 4 6 0.20 0.25 -0.10 0.17 0.04 -0.01 -0.03 -0.13 -0.07 5 6 0.18 -0.04 0.04 0.15 -0.17 0.06 -0.01 -0.04 0.04 6 6 0.02 -0.06 0.03 -0.09 -0.04 0.00 0.00 0.00 0.00 7 6 -0.25 -0.14 0.03 0.06 -0.01 -0.01 0.06 0.07 0.01 8 6 -0.25 0.12 0.03 0.10 0.13 0.03 0.03 -0.05 -0.32 9 1 -0.28 -0.04 -0.02 0.17 0.08 -0.01 -0.21 -0.19 -0.27 10 17 0.02 -0.07 -0.04 0.00 -0.03 -0.02 -0.02 0.03 0.04 11 1 -0.26 -0.11 0.13 0.27 -0.14 -0.05 0.08 0.16 0.49 12 8 0.02 -0.05 0.01 -0.15 0.13 -0.03 0.02 -0.02 -0.01 13 6 -0.04 -0.05 0.01 -0.05 -0.05 0.01 0.02 0.02 -0.01 14 1 -0.01 0.01 0.01 -0.14 -0.24 0.06 0.03 0.05 0.01 15 1 -0.08 -0.05 0.01 0.09 -0.02 0.01 -0.01 0.02 -0.01 16 1 -0.07 -0.05 0.02 0.09 -0.01 0.00 0.00 0.00 -0.01 17 1 0.04 -0.12 0.00 0.20 -0.15 0.05 0.05 0.04 0.18 18 1 0.15 0.21 -0.35 0.09 0.08 -0.04 -0.04 -0.17 -0.24 19 8 -0.05 -0.02 0.05 0.04 0.10 -0.09 -0.04 0.02 0.00 20 1 0.14 0.27 -0.12 -0.28 -0.30 0.40 -0.02 0.05 0.13 21 1 0.10 0.18 -0.10 0.12 -0.02 0.06 0.24 0.20 -0.11 22 1 -0.13 0.02 0.05 -0.04 -0.12 0.18 -0.10 -0.05 0.16 22 23 24 A A A Frequencies -- 817.7222 879.7296 895.1149 Red. masses -- 4.7917 1.8083 1.3559 Frc consts -- 1.8878 0.8246 0.6401 IR Inten -- 16.8897 22.1844 26.0972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 0.02 0.02 -0.06 2 6 0.00 0.03 -0.01 0.01 0.01 -0.01 -0.03 -0.02 0.01 3 6 0.07 -0.04 -0.03 0.00 0.01 -0.02 -0.02 0.00 0.04 4 6 -0.07 -0.17 0.08 0.01 0.05 -0.01 0.00 -0.04 -0.09 5 6 -0.02 -0.15 0.05 -0.01 0.01 -0.06 0.01 -0.03 -0.08 6 6 -0.03 0.03 0.04 0.01 0.03 0.14 0.00 0.02 0.05 7 6 -0.01 0.15 -0.10 0.03 -0.06 -0.17 0.00 0.01 0.01 8 6 -0.16 0.36 0.06 0.03 -0.06 0.05 -0.01 0.03 0.02 9 1 -0.45 0.26 0.11 -0.22 -0.05 0.12 0.08 0.07 0.01 10 17 0.02 -0.05 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 11 1 0.11 0.19 0.35 -0.02 0.18 0.88 0.01 -0.04 -0.19 12 8 0.11 -0.13 0.03 -0.02 0.02 -0.04 0.01 -0.01 -0.01 13 6 0.09 0.07 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 14 1 0.17 0.25 -0.05 -0.04 -0.04 0.05 0.01 0.01 -0.01 15 1 -0.05 0.04 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.05 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 17 1 0.10 -0.12 -0.02 -0.06 0.04 0.14 0.02 0.13 0.40 18 1 -0.20 -0.13 -0.04 0.01 0.08 0.11 -0.02 0.21 0.79 19 8 -0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 20 1 -0.06 -0.11 0.03 0.01 0.01 -0.03 -0.01 0.02 0.07 21 1 -0.08 -0.10 0.06 -0.07 -0.04 0.03 0.18 0.14 -0.10 22 1 0.06 0.01 -0.05 -0.03 -0.01 0.00 0.01 0.00 0.05 25 26 27 A A A Frequencies -- 948.2877 995.7278 1021.3184 Red. masses -- 2.5339 3.3278 5.0399 Frc consts -- 1.3425 1.9440 3.0974 IR Inten -- 11.4731 1.3899 51.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.12 -0.01 0.08 -0.08 0.07 -0.04 0.04 2 6 0.11 0.09 -0.06 -0.08 -0.06 0.04 0.02 0.01 0.00 3 6 0.13 0.07 0.01 -0.04 0.03 -0.07 -0.12 0.00 -0.01 4 6 0.00 0.00 -0.05 0.03 0.15 -0.03 -0.11 -0.01 -0.01 5 6 0.00 -0.05 -0.01 0.02 -0.21 0.08 0.05 -0.15 0.05 6 6 -0.02 0.03 -0.01 -0.04 0.01 -0.03 0.18 0.02 -0.02 7 6 -0.09 0.05 0.03 0.05 0.22 -0.04 0.09 0.11 0.01 8 6 0.01 -0.12 0.02 0.01 -0.17 0.04 -0.09 -0.01 0.00 9 1 -0.14 -0.24 0.02 -0.20 -0.22 0.08 -0.25 0.01 0.05 10 17 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 1 -0.28 0.11 -0.24 -0.19 0.36 -0.08 -0.04 0.18 -0.16 12 8 0.01 -0.06 0.02 -0.02 -0.06 0.02 0.18 0.24 -0.06 13 6 0.05 0.03 -0.01 0.06 0.05 -0.01 -0.21 -0.26 0.07 14 1 0.08 0.10 -0.03 0.08 0.10 -0.03 -0.15 -0.13 0.03 15 1 -0.03 0.01 0.00 -0.02 0.03 -0.01 -0.13 -0.18 0.02 16 1 -0.03 0.01 0.00 -0.02 0.03 -0.01 -0.13 -0.15 0.08 17 1 0.02 0.01 0.14 -0.14 -0.33 0.01 -0.16 -0.26 0.10 18 1 -0.22 0.22 0.24 -0.23 0.29 -0.13 -0.26 0.09 0.03 19 8 -0.04 0.06 -0.08 0.04 -0.04 0.06 0.00 0.02 -0.02 20 1 0.10 0.16 -0.14 -0.11 -0.14 0.13 0.19 0.20 -0.22 21 1 -0.37 -0.09 0.16 0.27 0.06 -0.11 -0.23 -0.03 0.08 22 1 -0.40 -0.19 0.16 0.26 0.12 -0.08 -0.21 -0.07 0.01 28 29 30 A A A Frequencies -- 1035.9383 1046.4010 1070.3553 Red. masses -- 1.4515 1.7404 2.4013 Frc consts -- 0.9178 1.1228 1.6209 IR Inten -- 0.5023 6.4608 9.2476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.09 -0.11 -0.13 0.07 -0.02 2 6 0.00 0.02 0.02 -0.02 0.12 0.11 0.05 -0.05 -0.05 3 6 0.01 0.00 -0.02 0.03 0.01 -0.05 0.21 0.05 0.00 4 6 -0.01 0.02 0.11 -0.03 -0.03 0.02 -0.06 -0.03 0.00 5 6 0.01 -0.06 -0.14 0.02 0.00 0.05 -0.04 0.03 -0.01 6 6 0.00 0.02 0.03 0.01 0.03 -0.02 0.04 0.03 -0.01 7 6 -0.01 0.01 0.01 -0.06 -0.02 -0.03 -0.11 -0.05 0.01 8 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.04 -0.01 0.01 9 1 0.08 0.03 -0.01 0.18 0.18 0.03 0.00 -0.09 -0.02 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.01 -0.16 -0.18 0.09 0.14 -0.29 0.05 0.00 12 8 0.00 0.00 -0.01 0.02 0.01 0.00 0.08 0.06 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.04 -0.08 0.02 14 1 0.01 0.01 -0.01 0.02 0.03 -0.01 0.01 0.03 -0.01 15 1 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.07 -0.06 -0.01 16 1 -0.01 0.00 0.00 -0.04 -0.02 0.01 -0.08 -0.05 0.03 17 1 0.01 0.23 0.74 0.12 -0.04 -0.23 -0.02 0.04 -0.03 18 1 -0.01 -0.15 -0.53 -0.09 -0.02 -0.07 -0.31 0.11 -0.01 19 8 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.04 20 1 -0.01 0.01 0.03 -0.03 0.18 0.25 -0.33 -0.44 0.30 21 1 0.05 0.05 -0.03 0.34 0.42 -0.24 0.23 -0.13 -0.03 22 1 -0.03 -0.02 0.05 -0.27 -0.20 0.41 0.39 0.16 -0.12 31 32 33 A A A Frequencies -- 1093.5484 1123.5622 1178.1484 Red. masses -- 1.4287 1.1486 1.2635 Frc consts -- 1.0066 0.8543 1.0333 IR Inten -- 5.1157 4.0434 1.3098 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 3 6 -0.07 0.03 0.03 -0.01 0.02 0.03 0.00 0.00 0.00 4 6 -0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.05 -0.05 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 -0.07 0.00 -0.07 -0.02 -0.01 0.02 0.00 0.00 0.00 8 6 0.05 0.02 0.01 0.05 -0.06 -0.01 0.00 0.00 0.00 9 1 0.78 0.07 -0.19 -0.22 0.87 0.39 -0.01 0.01 0.01 10 17 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 -0.30 0.18 0.12 -0.10 0.03 -0.03 0.00 -0.01 -0.03 12 8 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.06 13 6 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.13 14 1 0.06 0.08 -0.03 0.01 0.01 0.00 0.00 -0.08 -0.28 15 1 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.37 0.47 -0.30 16 1 -0.07 -0.02 0.01 -0.01 0.00 0.00 -0.37 -0.56 -0.02 17 1 0.22 0.01 -0.05 0.09 0.03 0.00 -0.03 -0.01 0.00 18 1 -0.10 0.00 -0.03 -0.03 0.00 -0.03 0.02 -0.01 0.00 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.02 -0.16 0.01 -0.02 -0.04 0.00 0.00 0.00 21 1 -0.15 -0.11 0.08 -0.04 -0.05 0.03 0.00 0.00 0.00 22 1 0.02 0.05 -0.13 0.02 0.02 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1183.6113 1212.3396 1242.8716 Red. masses -- 1.2685 1.4116 3.1570 Frc consts -- 1.0471 1.2224 2.8733 IR Inten -- 0.7102 44.5291 314.9240 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.03 0.00 0.00 -0.13 -0.01 -0.01 2 6 -0.03 -0.02 0.00 -0.06 -0.02 0.01 0.32 0.07 -0.03 3 6 -0.01 0.04 -0.03 0.01 0.00 -0.01 -0.17 -0.03 0.03 4 6 -0.09 0.00 0.00 0.02 0.01 0.00 -0.04 0.03 -0.02 5 6 0.08 0.01 0.00 -0.02 0.00 0.00 0.07 -0.02 0.00 6 6 -0.01 0.01 0.00 -0.06 0.02 -0.01 0.00 -0.02 0.01 7 6 0.03 -0.04 0.02 -0.02 -0.02 0.01 0.08 0.03 -0.02 8 6 -0.02 -0.02 0.01 0.04 0.00 0.00 -0.09 -0.04 0.01 9 1 -0.22 -0.18 0.02 -0.16 -0.08 0.03 0.29 0.15 -0.05 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.23 -0.16 0.02 0.18 -0.15 0.03 0.25 -0.06 0.03 12 8 0.00 -0.01 0.00 -0.02 0.05 -0.01 -0.06 0.02 -0.01 13 6 -0.01 0.01 0.00 0.10 -0.09 0.02 0.06 -0.03 0.01 14 1 -0.03 -0.04 0.00 0.41 0.57 -0.15 0.20 0.26 -0.07 15 1 0.06 0.03 0.00 -0.39 -0.09 -0.07 -0.20 -0.04 -0.03 16 1 0.03 -0.01 -0.01 -0.39 -0.05 0.11 -0.20 -0.03 0.04 17 1 0.69 0.31 -0.08 0.00 0.01 -0.01 0.19 0.04 0.01 18 1 -0.43 0.19 -0.06 0.06 -0.02 0.00 0.05 0.00 0.04 19 8 0.01 -0.01 0.01 0.01 0.00 0.00 -0.05 -0.01 -0.01 20 1 0.03 0.00 -0.04 0.07 0.07 -0.08 -0.29 -0.29 0.36 21 1 0.00 0.01 0.00 -0.03 0.03 0.00 0.13 -0.16 -0.01 22 1 0.00 0.01 -0.03 -0.03 0.00 -0.04 0.12 -0.02 0.21 37 38 39 A A A Frequencies -- 1300.2516 1317.9210 1363.6224 Red. masses -- 1.7429 3.2163 2.1896 Frc consts -- 1.7362 3.2914 2.3989 IR Inten -- 23.3576 143.7044 40.8188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 6 0.04 -0.01 0.00 -0.05 0.00 0.01 0.03 0.01 0.00 3 6 -0.11 0.07 -0.05 0.07 -0.02 0.01 -0.08 -0.07 0.01 4 6 -0.05 -0.02 0.01 -0.01 -0.05 0.02 -0.03 -0.01 0.00 5 6 0.03 -0.03 0.01 0.03 0.03 -0.01 0.11 -0.01 0.00 6 6 0.05 -0.02 0.01 0.25 0.01 0.00 0.08 0.17 -0.05 7 6 -0.03 -0.03 0.03 0.15 -0.09 0.03 -0.13 -0.03 0.01 8 6 0.16 0.09 -0.02 -0.12 0.05 -0.01 0.14 0.04 -0.01 9 1 -0.48 -0.30 0.05 0.01 0.02 -0.05 -0.15 -0.10 0.03 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.48 0.21 -0.12 -0.51 0.28 -0.09 0.41 -0.35 0.08 12 8 -0.03 0.00 0.00 -0.22 0.01 0.00 -0.04 -0.04 0.01 13 6 0.01 0.01 0.00 0.10 0.04 -0.01 -0.01 0.03 -0.01 14 1 -0.02 -0.06 0.01 0.04 -0.06 0.01 -0.05 -0.06 0.02 15 1 -0.04 -0.01 0.00 -0.29 -0.05 0.00 0.02 -0.02 0.05 16 1 -0.04 -0.01 0.00 -0.30 -0.05 0.02 0.02 -0.04 -0.03 17 1 0.20 0.05 -0.01 -0.20 -0.10 0.02 -0.51 -0.33 0.10 18 1 0.41 -0.28 0.12 -0.43 0.18 -0.07 -0.37 0.17 -0.06 19 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.03 0.00 0.03 0.03 0.01 -0.04 -0.02 -0.04 0.04 21 1 0.04 -0.02 -0.01 -0.02 0.04 0.00 -0.01 -0.03 0.00 22 1 0.06 0.01 0.03 -0.05 0.00 -0.04 -0.02 -0.01 0.04 40 41 42 A A A Frequencies -- 1406.6266 1421.8547 1483.2505 Red. masses -- 2.4006 1.3790 1.0770 Frc consts -- 2.7985 1.6426 1.3960 IR Inten -- 4.9285 75.9520 12.2915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.04 0.09 0.09 -0.08 0.05 -0.01 0.01 2 6 0.00 -0.02 -0.02 -0.04 -0.01 0.00 0.01 0.01 -0.02 3 6 0.04 0.22 -0.07 0.02 0.07 -0.03 0.00 0.00 0.00 4 6 -0.07 -0.07 0.02 0.00 -0.03 0.01 -0.03 0.01 0.00 5 6 0.02 -0.06 0.02 -0.01 -0.02 0.01 0.02 0.01 0.00 6 6 0.07 0.14 -0.04 0.01 0.04 -0.01 0.00 -0.02 0.01 7 6 0.01 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 8 6 -0.11 -0.10 0.03 -0.03 -0.02 0.01 0.00 0.00 0.00 9 1 0.12 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.36 -0.23 0.09 0.06 -0.05 0.02 0.03 -0.01 0.00 12 8 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 15 1 0.00 -0.02 0.04 0.01 0.00 0.01 -0.03 -0.02 0.02 16 1 0.00 -0.04 -0.02 0.01 0.00 0.00 -0.03 -0.02 0.00 17 1 -0.07 -0.13 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.00 18 1 0.48 -0.39 0.14 0.15 -0.12 0.04 0.07 -0.05 0.01 19 8 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 -0.02 0.02 20 1 0.06 0.17 -0.19 -0.12 -0.36 0.29 -0.12 -0.33 0.31 21 1 0.20 0.19 -0.04 -0.35 -0.47 0.09 -0.31 0.53 -0.04 22 1 0.21 0.06 -0.22 -0.40 -0.08 0.43 -0.32 0.03 -0.53 43 44 45 A A A Frequencies -- 1492.1312 1494.1996 1509.6889 Red. masses -- 1.3789 1.0568 3.1924 Frc consts -- 1.8088 1.3902 4.2869 IR Inten -- 113.2135 16.2478 178.2989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.04 -0.04 -0.01 0.00 0.02 2 6 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.06 0.01 0.01 3 6 0.04 -0.02 0.01 0.00 0.00 0.00 -0.12 0.02 -0.01 4 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.23 -0.05 0.02 5 6 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.23 -0.09 0.03 6 6 0.01 -0.08 0.02 0.00 0.02 0.00 -0.03 0.18 -0.05 7 6 -0.06 0.07 -0.02 0.00 -0.01 0.00 0.06 -0.11 0.03 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 9 1 0.06 0.02 0.00 0.01 0.01 0.00 -0.07 -0.02 0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.19 -0.07 0.02 0.01 -0.01 0.00 -0.10 -0.03 0.01 12 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.07 0.01 0.00 13 6 0.07 0.06 -0.02 0.01 0.01 0.00 0.02 0.05 -0.01 14 1 -0.20 -0.49 0.16 -0.03 -0.06 0.02 -0.15 -0.30 0.09 15 1 -0.41 -0.24 0.22 -0.04 -0.03 0.03 -0.21 -0.26 0.28 16 1 -0.44 -0.31 -0.07 -0.04 -0.04 -0.01 -0.22 -0.37 -0.12 17 1 0.06 0.03 -0.01 0.04 0.02 0.00 0.25 0.16 -0.06 18 1 0.11 -0.06 0.02 -0.01 0.01 -0.01 -0.22 0.21 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 0.02 0.01 -0.09 -0.01 0.49 0.52 -0.04 -0.17 -0.03 21 1 0.08 -0.10 0.01 -0.50 0.03 0.03 0.07 0.14 -0.02 22 1 -0.01 -0.01 0.09 0.45 0.03 0.05 -0.12 0.00 -0.15 46 47 48 A A A Frequencies -- 1517.6990 1523.3596 1590.5479 Red. masses -- 1.0661 1.0465 3.8620 Frc consts -- 1.4469 1.4309 5.7564 IR Inten -- 65.6837 18.2881 124.3041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.11 0.22 -0.08 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.11 -0.23 0.08 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.17 0.17 -0.05 6 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.18 -0.13 0.04 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.03 0.00 -0.01 0.00 -0.03 -0.11 0.11 -0.03 12 8 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.05 0.02 0.00 13 6 -0.04 0.04 0.00 -0.01 -0.01 -0.06 0.02 0.01 0.00 14 1 0.13 0.32 -0.25 0.04 0.27 0.65 -0.02 -0.09 0.02 15 1 0.13 -0.35 0.44 0.54 -0.10 0.17 -0.10 -0.09 0.09 16 1 0.34 -0.55 -0.24 -0.40 -0.05 0.01 -0.10 -0.13 -0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 -0.18 0.04 18 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.52 0.09 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.06 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.02 -0.01 49 50 51 A A A Frequencies -- 1632.8185 1784.5195 3003.6732 Red. masses -- 4.8136 11.3105 1.0775 Frc consts -- 7.5613 21.2215 5.7276 IR Inten -- 169.6066 80.3549 48.4612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.00 0.00 0.00 2 6 0.00 -0.02 0.01 0.14 -0.49 0.56 0.00 0.00 0.00 3 6 -0.08 0.11 -0.04 0.06 0.02 -0.01 0.00 0.00 0.00 4 6 0.18 -0.12 0.04 -0.05 0.02 0.00 0.00 0.00 0.00 5 6 -0.19 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.31 -0.20 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.22 0.20 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.03 0.01 0.00 -0.02 0.01 -0.02 0.02 -0.07 9 1 0.04 0.00 0.01 0.04 -0.01 0.01 0.28 -0.31 0.91 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.49 -0.19 0.04 0.02 -0.01 0.02 0.00 0.01 0.00 12 8 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 0.19 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.15 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.30 0.26 -0.10 -0.01 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.23 0.11 -0.05 0.05 -0.04 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.15 0.31 -0.38 0.00 0.00 0.00 20 1 -0.01 0.00 0.03 -0.08 -0.16 0.19 -0.01 0.00 0.00 21 1 -0.01 0.01 0.00 0.01 0.20 -0.07 0.00 0.00 0.01 22 1 0.02 0.01 -0.01 0.01 0.06 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3055.6510 3060.0096 3116.4862 Red. masses -- 1.0394 1.0333 1.0993 Frc consts -- 5.7180 5.7007 6.2909 IR Inten -- 4.8333 14.5342 0.7897 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 0.00 0.00 0.00 -0.01 0.06 0.07 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 8 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 -0.01 -0.05 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.29 -0.13 0.03 0.00 0.00 0.00 15 1 0.00 0.01 0.01 -0.08 0.48 0.44 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 -0.09 0.21 -0.64 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 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.33 0.09 -0.09 0.01 0.00 0.00 0.09 -0.01 0.04 21 1 0.08 0.11 0.58 0.00 0.00 -0.01 -0.11 -0.11 -0.72 22 1 0.11 -0.70 -0.12 0.00 0.01 0.00 0.10 -0.64 -0.09 55 56 57 A A A Frequencies -- 3138.0833 3181.3159 3208.0813 Red. masses -- 1.1095 1.1014 1.1028 Frc consts -- 6.4372 6.5674 6.6874 IR Inten -- 12.9383 0.2299 1.4335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.03 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.03 0.09 0.00 0.00 0.00 -0.08 0.05 -0.01 14 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.86 -0.39 0.10 15 1 0.10 -0.53 -0.47 0.00 0.00 0.00 0.02 -0.15 -0.15 16 1 -0.10 0.23 -0.65 0.00 0.00 0.00 0.02 -0.06 0.20 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 18 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 19 8 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 0.88 -0.21 0.23 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.03 0.06 0.28 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.19 -0.04 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.1514 3232.9088 3248.3456 Red. masses -- 1.0912 1.0934 1.0915 Frc consts -- 6.6418 6.7330 6.7858 IR Inten -- 3.4925 2.7129 6.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 -0.01 -0.04 -0.07 0.02 0.00 0.00 0.00 5 6 0.04 -0.07 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.02 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 -0.01 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.51 0.83 -0.17 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 1 -0.44 0.81 -0.26 -0.12 0.21 -0.07 -0.01 0.02 -0.01 18 1 -0.13 -0.21 0.06 0.49 0.80 -0.22 -0.01 -0.01 0.00 19 8 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 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.02 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 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 Molecular mass: 185.03693 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1269.669343520.106134380.62261 X 0.99927 0.03613 -0.01247 Y -0.03660 0.99854 -0.03974 Z 0.01101 0.04017 0.99913 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06822 0.02461 0.01977 Rotational constants (GHZ): 1.42143 0.51270 0.41198 Zero-point vibrational energy 450140.9 (Joules/Mol) 107.58625 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.17 79.99 107.07 172.02 181.32 (Kelvin) 212.47 231.34 308.43 350.27 409.01 465.97 525.71 582.54 641.71 713.30 731.80 801.72 862.59 914.29 961.40 1077.79 1176.52 1265.73 1287.87 1364.37 1432.63 1469.45 1490.48 1505.54 1540.00 1573.37 1616.55 1695.09 1702.95 1744.28 1788.21 1870.77 1896.19 1961.95 2023.82 2045.73 2134.06 2146.84 2149.82 2172.10 2183.63 2191.77 2288.44 2349.26 2567.52 4321.61 4396.39 4402.67 4483.92 4515.00 4577.20 4615.71 4624.44 4651.43 4673.64 Zero-point correction= 0.171450 (Hartree/Particle) Thermal correction to Energy= 0.183936 Thermal correction to Enthalpy= 0.184880 Thermal correction to Gibbs Free Energy= 0.131384 Sum of electronic and zero-point Energies= -959.125085 Sum of electronic and thermal Energies= -959.112599 Sum of electronic and thermal Enthalpies= -959.111655 Sum of electronic and thermal Free Energies= -959.165151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.421 44.416 112.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.552 Rotational 0.889 2.981 31.349 Vibrational 113.644 38.455 39.691 Vibration 1 0.594 1.982 5.492 Vibration 2 0.596 1.975 4.608 Vibration 3 0.599 1.966 4.033 Vibration 4 0.609 1.933 3.107 Vibration 5 0.611 1.927 3.006 Vibration 6 0.617 1.905 2.702 Vibration 7 0.622 1.890 2.540 Vibration 8 0.644 1.819 2.006 Vibration 9 0.659 1.774 1.778 Vibration 10 0.683 1.703 1.508 Vibration 11 0.708 1.628 1.291 Vibration 12 0.739 1.543 1.099 Vibration 13 0.770 1.460 0.945 Vibration 14 0.805 1.370 0.808 Vibration 15 0.851 1.259 0.669 Vibration 16 0.864 1.231 0.637 Vibration 17 0.913 1.124 0.529 Vibration 18 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.369745D-60 -60.432098 -139.150048 Total V=0 0.268581D+19 18.429076 42.434516 Vib (Bot) 0.235951D-74 -74.627178 -171.835428 Vib (Bot) 1 0.581950D+01 0.764886 1.761214 Vib (Bot) 2 0.371602D+01 0.570079 1.312654 Vib (Bot) 3 0.276972D+01 0.442436 1.018748 Vib (Bot) 4 0.170940D+01 0.232844 0.536142 Vib (Bot) 5 0.161923D+01 0.209308 0.481950 Vib (Bot) 6 0.137403D+01 0.137995 0.317744 Vib (Bot) 7 0.125702D+01 0.099344 0.228747 Vib (Bot) 8 0.924864D+00 -0.033922 -0.078109 Vib (Bot) 9 0.804149D+00 -0.094663 -0.217970 Vib (Bot) 10 0.674785D+00 -0.170835 -0.393361 Vib (Bot) 11 0.579083D+00 -0.237259 -0.546309 Vib (Bot) 12 0.499824D+00 -0.301183 -0.693499 Vib (Bot) 13 0.438636D+00 -0.357896 -0.824086 Vib (Bot) 14 0.385731D+00 -0.413716 -0.952616 Vib (Bot) 15 0.332756D+00 -0.477874 -1.100345 Vib (Bot) 16 0.320651D+00 -0.493967 -1.137401 Vib (Bot) 17 0.279677D+00 -0.553343 -1.274120 Vib (Bot) 18 0.249180D+00 -0.603486 -1.389578 Vib (V=0) 0.171394D+05 4.233996 9.749135 Vib (V=0) 1 0.634094D+01 0.802154 1.847027 Vib (V=0) 2 0.424951D+01 0.628339 1.446804 Vib (V=0) 3 0.331449D+01 0.520417 1.198305 Vib (V=0) 4 0.228102D+01 0.358130 0.824625 Vib (V=0) 5 0.219467D+01 0.341369 0.786031 Vib (V=0) 6 0.196217D+01 0.292737 0.674052 Vib (V=0) 7 0.185282D+01 0.267832 0.616706 Vib (V=0) 8 0.155137D+01 0.190715 0.439137 Vib (V=0) 9 0.144692D+01 0.160444 0.369437 Vib (V=0) 10 0.133984D+01 0.127054 0.292552 Vib (V=0) 11 0.126507D+01 0.102116 0.235130 Vib (V=0) 12 0.120698D+01 0.081701 0.188123 Vib (V=0) 13 0.116513D+01 0.066375 0.152835 Vib (V=0) 14 0.113150D+01 0.053653 0.123541 Vib (V=0) 15 0.110061D+01 0.041632 0.095860 Vib (V=0) 16 0.109398D+01 0.039011 0.089826 Vib (V=0) 17 0.107290D+01 0.030561 0.070369 Vib (V=0) 18 0.105865D+01 0.024753 0.056995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.989334D+08 7.995343 18.409957 Rotational 0.158394D+07 6.199738 14.275423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001504 0.000006372 0.000004237 2 6 -0.000013876 -0.000006395 -0.000010005 3 6 0.000011812 0.000003025 0.000017183 4 6 -0.000011058 0.000004095 -0.000010375 5 6 0.000002778 0.000003412 -0.000000288 6 6 0.000001805 0.000009595 0.000007379 7 6 -0.000020165 -0.000005873 -0.000014417 8 6 0.000010925 0.000022415 0.000017570 9 1 -0.000004364 0.000001302 -0.000002330 10 17 0.000018264 -0.000026613 -0.000001295 11 1 -0.000000305 -0.000003705 0.000000500 12 8 0.000002317 -0.000010483 -0.000010618 13 6 -0.000001301 0.000000061 0.000007615 14 1 0.000000311 -0.000002830 -0.000004796 15 1 0.000001112 -0.000005163 0.000001264 16 1 0.000003182 -0.000005392 -0.000002476 17 1 0.000000385 -0.000003960 -0.000000064 18 1 0.000000625 0.000005429 0.000000040 19 8 0.000002847 0.000002839 -0.000003043 20 1 -0.000002341 0.000004196 0.000000062 21 1 -0.000001524 0.000003451 0.000003344 22 1 -0.000002932 0.000004222 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026613 RMS 0.000008218 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030578 RMS 0.000004740 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 --- 0.00082 0.00138 0.00438 0.00489 0.00779 Eigenvalues --- 0.01182 0.01699 0.01787 0.01869 0.02280 Eigenvalues --- 0.02779 0.02901 0.03038 0.03245 0.05114 Eigenvalues --- 0.05573 0.05639 0.08157 0.08760 0.08936 Eigenvalues --- 0.11339 0.11615 0.12341 0.12609 0.12672 Eigenvalues --- 0.13058 0.13333 0.13624 0.16790 0.17647 Eigenvalues --- 0.17935 0.18519 0.18894 0.19046 0.19757 Eigenvalues --- 0.21148 0.21613 0.22387 0.27491 0.27737 Eigenvalues --- 0.30346 0.31003 0.32517 0.33099 0.33538 Eigenvalues --- 0.33801 0.33993 0.34525 0.35354 0.35643 Eigenvalues --- 0.36435 0.36619 0.36855 0.36945 0.38178 Eigenvalues --- 0.40782 0.43533 0.50324 0.56401 0.86127 Angle between quadratic step and forces= 74.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023694 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84257 0.00000 0.00000 -0.00001 -0.00001 2.84256 R2 2.06205 0.00000 0.00000 0.00001 0.00001 2.06206 R3 2.07206 0.00000 0.00000 -0.00001 -0.00001 2.07205 R4 2.07395 0.00000 0.00000 0.00000 0.00000 2.07396 R5 2.87238 0.00001 0.00000 0.00007 0.00007 2.87245 R6 2.29698 0.00000 0.00000 -0.00001 -0.00001 2.29697 R7 2.59976 0.00000 0.00000 -0.00001 -0.00001 2.59975 R8 2.81370 0.00000 0.00000 0.00000 0.00000 2.81369 R9 2.65857 0.00000 0.00000 0.00002 0.00002 2.65859 R10 2.05042 0.00000 0.00000 0.00000 0.00000 2.05041 R11 2.69094 0.00000 0.00000 0.00001 0.00001 2.69095 R12 2.05620 0.00000 0.00000 0.00000 0.00000 2.05621 R13 2.61103 0.00000 0.00000 0.00000 0.00000 2.61103 R14 2.51742 0.00000 0.00000 0.00000 0.00000 2.51742 R15 2.79155 -0.00002 0.00000 -0.00007 -0.00007 2.79148 R16 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R17 2.08648 0.00000 0.00000 0.00001 0.00001 2.08649 R18 3.46056 -0.00003 0.00000 -0.00016 -0.00016 3.46040 R19 2.72381 0.00001 0.00000 0.00003 0.00003 2.72384 R20 2.05699 0.00000 0.00000 0.00000 0.00000 2.05698 R21 2.06933 0.00000 0.00000 0.00000 0.00000 2.06933 R22 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 A1 1.89779 0.00000 0.00000 0.00001 0.00001 1.89780 A2 1.93654 0.00000 0.00000 0.00003 0.00003 1.93657 A3 1.93773 0.00000 0.00000 -0.00004 -0.00004 1.93769 A4 1.91672 0.00000 0.00000 0.00002 0.00002 1.91674 A5 1.89733 0.00000 0.00000 -0.00004 -0.00004 1.89729 A6 1.87736 0.00000 0.00000 0.00002 0.00002 1.87738 A7 2.08411 0.00000 0.00000 -0.00002 -0.00002 2.08409 A8 2.17555 0.00000 0.00000 0.00002 0.00002 2.17557 A9 2.02331 0.00000 0.00000 0.00000 0.00000 2.02331 A10 2.16224 -0.00001 0.00000 -0.00006 -0.00006 2.16218 A11 2.03274 0.00001 0.00000 0.00002 0.00002 2.03276 A12 2.08033 0.00000 0.00000 0.00002 0.00002 2.08036 A13 2.09838 -0.00001 0.00000 -0.00003 -0.00003 2.09835 A14 2.11321 0.00000 0.00000 0.00003 0.00003 2.11324 A15 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 A16 2.15949 0.00000 0.00000 0.00000 0.00000 2.15949 A17 2.08808 0.00000 0.00000 0.00001 0.00001 2.08809 A18 2.03562 0.00000 0.00000 -0.00002 -0.00002 2.03560 A19 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 A20 2.00694 0.00000 0.00000 -0.00002 -0.00002 2.00692 A21 2.21959 0.00001 0.00000 0.00002 0.00002 2.21961 A22 2.11495 0.00000 0.00000 0.00001 0.00001 2.11496 A23 2.13134 0.00000 0.00000 0.00000 0.00000 2.13134 A24 2.03664 0.00000 0.00000 -0.00001 -0.00001 2.03663 A25 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 A26 1.85226 0.00000 0.00000 -0.00007 -0.00007 1.85220 A27 1.91090 0.00000 0.00000 0.00005 0.00005 1.91095 A28 1.92603 0.00000 0.00000 0.00003 0.00003 1.92607 A29 1.88418 -0.00001 0.00000 0.00000 0.00000 1.88418 A30 1.82068 0.00000 0.00000 -0.00002 -0.00002 1.82067 A31 2.07933 0.00000 0.00000 0.00000 0.00000 2.07933 A32 1.83627 -0.00001 0.00000 -0.00003 -0.00003 1.83623 A33 1.92783 0.00000 0.00000 0.00002 0.00002 1.92784 A34 1.92756 0.00000 0.00000 -0.00001 -0.00001 1.92755 A35 1.91860 0.00000 0.00000 0.00000 0.00000 1.91860 A36 1.91866 0.00000 0.00000 0.00001 0.00001 1.91867 A37 1.93272 0.00000 0.00000 0.00002 0.00002 1.93274 D1 -3.06340 0.00000 0.00000 0.00033 0.00033 -3.06307 D2 0.10161 0.00000 0.00000 0.00036 0.00036 0.10197 D3 -0.95359 0.00000 0.00000 0.00037 0.00037 -0.95321 D4 2.21143 0.00000 0.00000 0.00040 0.00040 2.21183 D5 1.13320 0.00000 0.00000 0.00040 0.00040 1.13360 D6 -1.98497 0.00000 0.00000 0.00042 0.00042 -1.98455 D7 -0.62517 0.00000 0.00000 -0.00009 -0.00009 -0.62526 D8 2.65240 0.00000 0.00000 0.00000 0.00000 2.65240 D9 2.49499 0.00000 0.00000 -0.00011 -0.00011 2.49488 D10 -0.51062 0.00000 0.00000 -0.00002 -0.00002 -0.51064 D11 -2.98466 0.00000 0.00000 0.00015 0.00015 -2.98451 D12 0.13661 0.00000 0.00000 0.00007 0.00007 0.13668 D13 0.01747 0.00000 0.00000 0.00005 0.00005 0.01752 D14 3.13873 0.00000 0.00000 -0.00002 -0.00002 3.13871 D15 3.00990 0.00000 0.00000 -0.00011 -0.00011 3.00979 D16 0.84279 0.00000 0.00000 -0.00011 -0.00011 0.84268 D17 -1.11282 0.00000 0.00000 -0.00007 -0.00007 -1.11289 D18 -0.00242 0.00000 0.00000 -0.00002 -0.00002 -0.00244 D19 -2.16954 0.00000 0.00000 -0.00001 -0.00001 -2.16955 D20 2.15805 0.00000 0.00000 0.00002 0.00002 2.15807 D21 0.00674 0.00000 0.00000 -0.00016 -0.00016 0.00658 D22 -3.13558 0.00000 0.00000 -0.00023 -0.00023 -3.13581 D23 -3.11501 0.00000 0.00000 -0.00009 -0.00009 -3.11510 D24 0.02586 0.00000 0.00000 -0.00016 -0.00016 0.02570 D25 -0.04693 0.00000 0.00000 0.00023 0.00023 -0.04670 D26 3.13119 0.00000 0.00000 0.00010 0.00010 3.13129 D27 3.09536 0.00000 0.00000 0.00030 0.00030 3.09566 D28 -0.00970 0.00000 0.00000 0.00017 0.00017 -0.00953 D29 0.06129 0.00000 0.00000 -0.00019 -0.00019 0.06110 D30 -3.05545 0.00000 0.00000 -0.00016 -0.00016 -3.05561 D31 -3.12186 0.00000 0.00000 -0.00004 -0.00004 -3.12190 D32 0.04459 0.00000 0.00000 -0.00002 -0.00002 0.04457 D33 3.11491 0.00000 0.00000 -0.00025 -0.00025 3.11466 D34 0.01387 0.00000 0.00000 -0.00039 -0.00039 0.01348 D35 -0.03853 0.00000 0.00000 0.00009 0.00009 -0.03844 D36 2.09128 0.00000 0.00000 0.00003 0.00003 2.09131 D37 -2.21233 0.00000 0.00000 0.00003 0.00003 -2.21231 D38 3.07951 0.00000 0.00000 0.00006 0.00006 3.07957 D39 -1.07387 0.00000 0.00000 0.00001 0.00001 -1.07387 D40 0.90570 0.00000 0.00000 0.00000 0.00000 0.90570 D41 3.12015 0.00000 0.00000 0.00058 0.00058 3.12073 D42 -1.09340 0.00000 0.00000 0.00057 0.00057 -1.09284 D43 1.05060 0.00000 0.00000 0.00059 0.00059 1.05119 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.064239D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.52 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2155 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4069 -DE/DX = 0.0 ! ! R10 R(4,18) 1.085 -DE/DX = 0.0 ! ! R11 R(5,6) 1.424 -DE/DX = 0.0 ! ! R12 R(5,17) 1.0881 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3817 -DE/DX = 0.0 ! ! R14 R(6,12) 1.3322 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4772 -DE/DX = 0.0 ! ! R16 R(7,11) 1.0841 -DE/DX = 0.0 ! ! R17 R(8,9) 1.1041 -DE/DX = 0.0 ! ! R18 R(8,10) 1.8313 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4414 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0885 -DE/DX = 0.0 ! ! R21 R(13,15) 1.095 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.7356 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.9557 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0235 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.8201 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.7089 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.5648 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4106 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6498 -DE/DX = 0.0 ! ! A9 A(3,2,19) 115.9271 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.887 -DE/DX = 0.0 ! ! A11 A(2,3,8) 116.4673 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1944 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2283 -DE/DX = 0.0 ! ! A14 A(3,4,18) 121.0782 -DE/DX = 0.0 ! ! A15 A(5,4,18) 118.6836 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.7297 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.6379 -DE/DX = 0.0 ! ! A18 A(6,5,17) 116.6324 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.7992 -DE/DX = 0.0 ! ! A20 A(5,6,12) 114.9894 -DE/DX = 0.0 ! ! A21 A(7,6,12) 127.173 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1778 -DE/DX = 0.0 ! ! A23 A(6,7,11) 122.1169 -DE/DX = 0.0 ! ! A24 A(8,7,11) 116.691 -DE/DX = 0.0 ! ! A25 A(3,8,7) 117.7857 -DE/DX = 0.0 ! ! A26 A(3,8,9) 106.1268 -DE/DX = 0.0 ! ! A27 A(3,8,10) 109.4865 -DE/DX = 0.0 ! ! A28 A(7,8,9) 110.3535 -DE/DX = 0.0 ! ! A29 A(7,8,10) 107.9558 -DE/DX = 0.0 ! ! A30 A(9,8,10) 104.3175 -DE/DX = 0.0 ! ! A31 A(6,12,13) 119.1367 -DE/DX = 0.0 ! ! A32 A(12,13,14) 105.2104 -DE/DX = 0.0 ! ! A33 A(12,13,15) 110.4562 -DE/DX = 0.0 ! ! A34 A(12,13,16) 110.4408 -DE/DX = 0.0 ! ! A35 A(14,13,15) 109.9279 -DE/DX = 0.0 ! ! A36 A(14,13,16) 109.931 -DE/DX = 0.0 ! ! A37 A(15,13,16) 110.7368 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -175.5201 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) 5.8221 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -54.6365 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 126.7057 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 64.9276 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -113.7303 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -35.8198 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 151.9712 -DE/DX = 0.0 ! ! D9 D(19,2,3,4) 142.9525 -DE/DX = 0.0 ! ! D10 D(19,2,3,8) -29.2564 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -171.0085 -DE/DX = 0.0 ! ! D12 D(2,3,4,18) 7.8269 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 1.0009 -DE/DX = 0.0 ! ! D14 D(8,3,4,18) 179.8362 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 172.4547 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 48.2881 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -63.7596 -DE/DX = 0.0 ! ! D18 D(4,3,8,7) -0.1387 -DE/DX = 0.0 ! ! D19 D(4,3,8,9) -124.3053 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 123.647 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.3862 -DE/DX = 0.0 ! ! D22 D(3,4,5,17) -179.6553 -DE/DX = 0.0 ! ! D23 D(18,4,5,6) -178.4769 -DE/DX = 0.0 ! ! D24 D(18,4,5,17) 1.4817 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -2.6891 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) 179.4038 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) 177.3513 -DE/DX = 0.0 ! ! D28 D(17,5,6,12) -0.5559 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 3.5116 -DE/DX = 0.0 ! ! D30 D(5,6,7,11) -175.0646 -DE/DX = 0.0 ! ! D31 D(12,6,7,8) -178.8692 -DE/DX = 0.0 ! ! D32 D(12,6,7,11) 2.5546 -DE/DX = 0.0 ! ! D33 D(5,6,12,13) 178.4714 -DE/DX = 0.0 ! ! D34 D(7,6,12,13) 0.7949 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -2.2075 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 119.8214 -DE/DX = 0.0 ! ! D37 D(6,7,8,10) -126.7574 -DE/DX = 0.0 ! ! D38 D(11,7,8,3) 176.4428 -DE/DX = 0.0 ! ! D39 D(11,7,8,9) -61.5283 -DE/DX = 0.0 ! ! D40 D(11,7,8,10) 51.8929 -DE/DX = 0.0 ! ! D41 D(6,12,13,14) 178.7717 -DE/DX = 0.0 ! ! D42 D(6,12,13,15) -62.6472 -DE/DX = 0.0 ! ! 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SHAKESPEARE Job cpu time: 0 days 0 hours 15 minutes 51.7 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 18:29:26 2015.