Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/536083/Gau-12053.inp" -scrdir="/scratch/webmo-13362/536083/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12054. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethan ol) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,25=1,30=1,70=2201,71=2,72=4,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=2,72=4,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------------------ C6H14OCl(-1) E2 non Zaitsev TS ------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 H 2 B5 3 A4 4 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 4 B12 3 A11 2 D10 0 O 4 B13 3 A12 2 D11 0 C 14 B14 4 A13 3 D12 0 H 15 B15 14 A14 4 D13 0 C 15 B16 14 A15 16 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 15 B20 14 A19 16 D18 0 Cl 4 B21 3 A20 2 D19 0 Variables: B1 1.5049 B2 1.44354 B3 1.09 B4 1.09848 B5 1.08948 B6 1.44 B7 1.09 B8 1.09 B9 1.09 B10 1.09951 B11 1.09471 B12 1.91005 B13 3.27074 B14 1.3742 B15 1.11858 B16 1.54308 B17 1.09849 B18 1.10021 B19 1.09821 B20 1.11991 B21 3.32411 A1 117.29334 A2 117.7404 A3 112.24275 A4 114.59148 A5 112.60467 A6 109.47122 A7 109.47122 A8 109.47122 A9 105.91512 A10 111.46349 A11 37.82375 A12 49.75997 A13 108.81491 A14 112.24292 A15 113.31186 A16 110.28303 A17 112.42568 A18 110.16174 A19 113.12637 A20 66.28571 D1 178.07189 D2 -132.1709 D3 40.43075 D4 -179.26331 D5 -58.42102 D6 61.57898 D7 -178.42102 D8 -59.34022 D9 57.68916 D10 -113.97419 D11 -115.02715 D12 -88.7739 D13 153.1675 D14 121.17563 D15 60.92757 D16 -178.28053 D17 -57.48859 D18 -117.24903 D19 36.97643 3 tetrahedral angles replaced. Add virtual bond connecting atoms H13 and C3 Dist= 2.35D+00. Add virtual bond connecting atoms O14 and H13 Dist= 2.75D+00. Add virtual bond connecting atoms Cl22 and C2 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5049 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.44 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4435 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(2,22) 2.2052 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.09 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.2439 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.09 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4569 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3742 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1186 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.5431 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1199 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0985 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.6047 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 105.9151 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.4635 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 109.7225 calculate D2E/DX2 analytically ! ! A5 A(7,1,12) 109.1404 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.8414 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.2933 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 113.972 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 102.7934 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.5915 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 111.9217 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 92.7247 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.7404 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.9487 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 100.4828 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 112.2427 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 109.6722 calculate D2E/DX2 analytically ! ! A18 A(5,3,13) 103.0059 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 108.5948 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 112.2429 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.3119 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 113.1264 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 106.8716 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 103.9491 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 106.6666 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.283 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 112.4257 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.1617 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.1569 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.4293 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.2235 calculate D2E/DX2 analytically ! ! A38 L(3,13,14,1,-1) 176.5327 calculate D2E/DX2 analytically ! ! A39 L(3,13,14,1,-2) 184.0521 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.2633 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -41.3685 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,22) 57.5087 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -59.3402 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,6) 78.5546 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,22) 177.4318 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 57.6892 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -164.416 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,22) -65.5389 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -58.421 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 61.579 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -178.421 calculate D2E/DX2 analytically ! ! D13 D(11,1,7,8) -176.1185 calculate D2E/DX2 analytically ! ! D14 D(11,1,7,9) -56.1185 calculate D2E/DX2 analytically ! ! D15 D(11,1,7,10) 63.8815 calculate D2E/DX2 analytically ! ! D16 D(12,1,7,8) 65.9157 calculate D2E/DX2 analytically ! ! D17 D(12,1,7,9) -174.0843 calculate D2E/DX2 analytically ! ! D18 D(12,1,7,10) -54.0843 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 178.0719 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -49.6257 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 59.1171 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 40.4308 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 172.7331 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,13) -78.524 calculate D2E/DX2 analytically ! ! D25 D(22,2,3,4) -63.4872 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,5) 68.8152 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,13) 177.558 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,15) -137.3194 calculate D2E/DX2 analytically ! ! D29 D(4,3,14,15) 97.1507 calculate D2E/DX2 analytically ! ! D30 D(5,3,14,15) -22.5279 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 136.5224 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -102.302 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 19.2733 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 60.9276 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) -178.2805 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -57.4886 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -174.919 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -54.1271 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 66.6648 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -64.2025 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.5894 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 177.3814 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 132. Search for a saddle point of order 1. 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 1.504897 3 6 0 1.282830 0.000000 2.166826 4 1 0 1.291585 0.032459 3.256308 5 1 0 1.950345 -0.776199 1.768579 6 1 0 -0.738579 0.667478 1.947541 7 6 0 -1.329268 0.017092 -0.553494 8 1 0 -1.882754 -0.851348 -0.196331 9 1 0 -1.841026 0.927549 -0.241610 10 1 0 -1.270205 -0.011987 -1.641504 11 1 0 0.539189 0.909552 -0.301499 12 1 0 0.544557 -0.861043 -0.400563 13 1 0 1.771838 1.049727 1.712676 14 8 0 2.365579 2.213996 1.068811 15 6 0 3.672779 1.924502 0.759238 16 1 0 3.952869 2.275025 -0.265410 17 6 0 4.685843 2.551837 1.739665 18 1 0 4.517444 2.171510 2.756358 19 1 0 5.728158 2.336196 1.461212 20 1 0 4.557190 3.642042 1.770773 21 1 0 3.886341 0.825379 0.736330 22 17 0 -1.178371 -1.798820 1.993202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504897 0.000000 3 C 2.518092 1.443538 0.000000 4 H 3.503254 2.176393 1.090000 0.000000 5 H 2.744850 2.115622 1.098482 1.816928 0.000000 6 H 2.187223 1.089477 2.140025 2.497536 3.057212 7 C 1.440000 2.450351 3.771404 4.624251 4.095997 8 H 2.075596 2.676515 4.041067 4.772657 4.308035 9 H 2.075596 2.701854 4.052085 4.780154 4.617154 10 H 2.075596 3.393141 4.584922 5.527504 4.752329 11 H 1.099505 2.093102 2.733663 3.740773 3.019659 12 H 1.094709 2.160722 2.806765 3.837851 2.586236 13 H 2.678543 2.069905 1.243909 1.910047 1.835483 14 O 3.411759 3.269238 2.698104 3.270736 3.098930 15 C 4.215383 4.212959 3.375925 3.935133 3.358472 16 H 4.568518 4.892331 4.268562 4.951165 4.178179 17 C 5.612079 5.340797 4.274908 4.490931 4.308087 18 H 5.720163 5.166131 3.940270 3.902775 4.031711 19 H 6.356473 6.186398 5.071158 5.311568 4.904422 20 H 6.096563 5.839789 4.913528 5.089212 5.129961 21 H 4.040678 4.046677 3.083155 3.702941 2.716372 22 Cl 2.932092 2.205165 3.053426 3.324109 3.299253 6 7 8 9 10 6 H 0.000000 7 C 2.650866 0.000000 8 H 2.865686 1.090000 0.000000 9 H 2.464834 1.090000 1.779963 0.000000 10 H 3.691279 1.090000 1.779963 1.779963 0.000000 11 H 2.597974 2.085933 2.996270 2.381037 2.432849 12 H 3.081625 2.075025 2.435907 2.985856 2.356733 13 H 2.550190 3.977274 4.540312 4.109373 4.650998 14 O 3.577665 4.594579 5.389365 4.589954 5.051706 15 C 4.738381 5.511982 6.283502 5.691894 5.826375 16 H 5.430566 5.751714 6.620685 5.948569 5.865540 17 C 5.746162 6.918458 7.646974 7.011689 7.313003 18 H 5.526488 7.055542 7.669327 7.139005 7.589844 19 H 6.696254 7.697047 8.416285 7.885204 8.007365 20 H 6.076548 7.293343 8.095240 7.235698 7.678157 21 H 4.783498 5.433190 6.079780 5.811157 5.739795 22 Cl 2.505619 3.131448 2.487552 3.587002 4.051209 11 12 13 14 15 11 H 0.000000 12 H 1.773372 0.000000 13 H 2.365580 3.102102 0.000000 14 O 2.629643 3.864072 1.456919 0.000000 15 C 3.460443 4.346283 2.299533 1.374195 0.000000 16 H 3.676823 4.633549 3.189212 2.074454 1.118579 17 C 4.904915 5.777420 3.278489 2.438812 1.543077 18 H 5.173928 5.911545 3.144205 2.734985 2.182421 19 H 5.662849 6.368537 4.167818 3.387602 2.210620 20 H 5.282531 6.410436 3.805477 2.708361 2.180671 21 H 3.505367 3.912042 2.339809 2.086029 1.119913 22 Cl 3.943468 3.094837 4.110553 5.432934 6.238545 16 17 18 19 20 16 H 0.000000 17 C 2.152720 0.000000 18 H 3.075799 1.098486 0.000000 19 H 2.477220 1.100208 1.780549 0.000000 20 H 2.525862 1.098210 1.770712 1.781075 0.000000 21 H 1.763344 2.150940 2.508161 2.490042 3.074686 22 Cl 6.930163 7.306265 6.984857 8.067311 7.908799 21 22 21 H 0.000000 22 Cl 5.841015 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.015728 1.136816 0.329123 2 6 0 0.983126 -0.191651 -0.377154 3 6 0 -0.094434 -1.092411 -0.043538 4 1 0 -0.143441 -2.043345 -0.574030 5 1 0 -0.205064 -1.215876 1.042362 6 1 0 1.212480 -0.133321 -1.440618 7 6 0 2.119869 1.960143 -0.091120 8 1 0 3.056422 1.434130 0.094026 9 1 0 2.028213 2.175110 -1.155774 10 1 0 2.110747 2.894402 0.470287 11 1 0 0.066832 1.633657 0.080813 12 1 0 1.054494 1.011801 1.415980 13 1 0 -1.076805 -0.392387 -0.347216 14 8 0 -2.205914 0.495075 -0.592450 15 6 0 -3.120764 0.330154 0.419609 16 1 0 -3.526689 1.305744 0.786581 17 6 0 -4.332391 -0.534379 0.012632 18 1 0 -4.002200 -1.542414 -0.272865 19 1 0 -5.069669 -0.631902 0.823415 20 1 0 -4.835985 -0.094180 -0.858392 21 1 0 -2.682735 -0.141794 1.335906 22 17 0 2.954935 -1.051309 0.108342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8967107 0.5421368 0.4758953 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 440.8981599994 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.77D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8772300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 265. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1138 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1699. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-13 for 1272 995. Error on total polarization charges = 0.01182 SCF Done: E(RB3LYP) = -772.554227609 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.11D+02 1.17D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.33D+01 1.08D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 4.82D-01 7.07D-02. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 7.93D-04 2.91D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 6.54D-07 9.12D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 4.98D-10 2.81D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.20D-13 5.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 132.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46927 -19.02078 -10.22895 -10.17943 -10.16821 Alpha occ. eigenvalues -- -10.15205 -10.14423 -10.14049 -9.38423 -7.14513 Alpha occ. eigenvalues -- -7.14024 -7.14012 -0.88461 -0.81033 -0.73489 Alpha occ. eigenvalues -- -0.71460 -0.68805 -0.60865 -0.55550 -0.54863 Alpha occ. eigenvalues -- -0.45736 -0.43531 -0.42563 -0.42009 -0.39748 Alpha occ. eigenvalues -- -0.37456 -0.35799 -0.34570 -0.34077 -0.33390 Alpha occ. eigenvalues -- -0.32407 -0.31778 -0.30568 -0.27001 -0.25847 Alpha occ. eigenvalues -- -0.25426 -0.16830 -0.15953 Alpha virt. eigenvalues -- -0.01030 0.11804 0.12349 0.13584 0.14580 Alpha virt. eigenvalues -- 0.16845 0.17875 0.18458 0.18844 0.19131 Alpha virt. eigenvalues -- 0.19614 0.20737 0.21726 0.22962 0.25711 Alpha virt. eigenvalues -- 0.27139 0.27547 0.28818 0.29668 0.33548 Alpha virt. eigenvalues -- 0.42134 0.47310 0.48465 0.49883 0.52020 Alpha virt. eigenvalues -- 0.54781 0.56894 0.58370 0.58932 0.60856 Alpha virt. eigenvalues -- 0.61458 0.61795 0.64813 0.66503 0.67670 Alpha virt. eigenvalues -- 0.69154 0.71836 0.74642 0.76046 0.78704 Alpha virt. eigenvalues -- 0.81937 0.83376 0.85864 0.87474 0.87998 Alpha virt. eigenvalues -- 0.88638 0.90998 0.92155 0.92538 0.92859 Alpha virt. eigenvalues -- 0.93765 0.93837 0.94059 0.95650 0.96700 Alpha virt. eigenvalues -- 0.99658 1.00011 1.00706 1.05328 1.06681 Alpha virt. eigenvalues -- 1.07902 1.08824 1.12290 1.17832 1.22142 Alpha virt. eigenvalues -- 1.33446 1.40034 1.45314 1.45801 1.50243 Alpha virt. eigenvalues -- 1.53515 1.55925 1.61053 1.63229 1.65237 Alpha virt. eigenvalues -- 1.69967 1.80808 1.83224 1.87287 1.90877 Alpha virt. eigenvalues -- 1.93241 1.95872 1.97937 2.00137 2.00767 Alpha virt. eigenvalues -- 2.04146 2.10671 2.16089 2.19708 2.20651 Alpha virt. eigenvalues -- 2.22475 2.24834 2.25294 2.32652 2.34015 Alpha virt. eigenvalues -- 2.36392 2.41282 2.45083 2.49470 2.50765 Alpha virt. eigenvalues -- 2.53441 2.59391 2.72636 2.78981 2.80421 Alpha virt. eigenvalues -- 2.92606 3.95440 4.19790 4.20805 4.28728 Alpha virt. eigenvalues -- 4.32622 4.38161 4.44177 4.54706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061550 0.384389 -0.051379 0.004798 -0.007591 -0.047294 2 C 0.384389 4.960272 0.424129 -0.024604 -0.035799 0.371642 3 C -0.051379 0.424129 5.426005 0.358124 0.366117 -0.045590 4 H 0.004798 -0.024604 0.358124 0.582246 -0.035493 -0.005180 5 H -0.007591 -0.035799 0.366117 -0.035493 0.585607 0.005902 6 H -0.047294 0.371642 -0.045590 -0.005180 0.005902 0.578623 7 C 0.371649 -0.053211 0.005774 -0.000194 0.000073 -0.003722 8 H -0.037402 -0.010856 0.000259 0.000001 0.000025 0.000264 9 H -0.044556 -0.006247 0.000205 -0.000002 0.000007 0.006018 10 H -0.034869 0.006326 -0.000209 0.000003 -0.000000 -0.000064 11 H 0.330929 -0.037180 -0.002611 0.000272 0.000057 -0.001675 12 H 0.373625 -0.035787 -0.003181 -0.000110 0.004460 0.005440 13 H -0.001349 -0.017273 0.172707 -0.011005 -0.018360 -0.001098 14 O -0.007253 -0.005547 -0.100446 0.000591 -0.000617 0.000106 15 C 0.000145 -0.000583 0.009175 0.000234 -0.000854 -0.000027 16 H 0.000192 -0.000042 -0.001192 -0.000008 0.000049 0.000003 17 C -0.000023 -0.000009 -0.000487 0.000052 -0.000098 -0.000001 18 H 0.000001 -0.000001 -0.000227 -0.000016 0.000021 0.000001 19 H 0.000001 0.000001 0.000024 -0.000004 0.000006 0.000000 20 H -0.000000 0.000002 0.000059 -0.000001 0.000003 -0.000000 21 H -0.000158 0.000660 0.009771 -0.000310 0.003712 0.000007 22 Cl -0.044857 0.116164 -0.042250 -0.001471 -0.002312 -0.040142 7 8 9 10 11 12 1 C 0.371649 -0.037402 -0.044556 -0.034869 0.330929 0.373625 2 C -0.053211 -0.010856 -0.006247 0.006326 -0.037180 -0.035787 3 C 0.005774 0.000259 0.000205 -0.000209 -0.002611 -0.003181 4 H -0.000194 0.000001 -0.000002 0.000003 0.000272 -0.000110 5 H 0.000073 0.000025 0.000007 -0.000000 0.000057 0.004460 6 H -0.003722 0.000264 0.006018 -0.000064 -0.001675 0.005440 7 C 5.101606 0.377338 0.380396 0.369673 -0.034334 -0.045464 8 H 0.377338 0.548098 -0.029326 -0.027298 0.005565 -0.004936 9 H 0.380396 -0.029326 0.584547 -0.028954 -0.005850 0.007037 10 H 0.369673 -0.027298 -0.028954 0.587909 -0.003184 -0.005387 11 H -0.034334 0.005565 -0.005850 -0.003184 0.583233 -0.029209 12 H -0.045464 -0.004936 0.007037 -0.005387 -0.029209 0.590249 13 H -0.000104 -0.000011 -0.000010 -0.000002 -0.002360 -0.000253 14 O 0.000138 -0.000001 0.000005 0.000000 0.026738 -0.000114 15 C 0.000010 -0.000000 0.000001 -0.000000 0.001140 -0.000011 16 H -0.000003 0.000000 -0.000000 0.000000 -0.000684 -0.000012 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000170 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000006 -0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 -0.000005 -0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000000 21 H 0.000002 -0.000000 0.000000 -0.000000 -0.000440 0.000170 22 Cl -0.024087 0.014021 0.000279 0.000603 0.003342 -0.001512 13 14 15 16 17 18 1 C -0.001349 -0.007253 0.000145 0.000192 -0.000023 0.000001 2 C -0.017273 -0.005547 -0.000583 -0.000042 -0.000009 -0.000001 3 C 0.172707 -0.100446 0.009175 -0.001192 -0.000487 -0.000227 4 H -0.011005 0.000591 0.000234 -0.000008 0.000052 -0.000016 5 H -0.018360 -0.000617 -0.000854 0.000049 -0.000098 0.000021 6 H -0.001098 0.000106 -0.000027 0.000003 -0.000001 0.000001 7 C -0.000104 0.000138 0.000010 -0.000003 0.000000 -0.000000 8 H -0.000011 -0.000001 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000010 0.000005 0.000001 -0.000000 0.000000 -0.000000 10 H -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.002360 0.026738 0.001140 -0.000684 0.000170 -0.000006 12 H -0.000253 -0.000114 -0.000011 -0.000012 0.000000 -0.000000 13 H 0.475666 0.143876 -0.026434 0.005669 0.000041 0.001918 14 O 0.143876 8.509387 0.304589 -0.046342 -0.071759 0.004535 15 C -0.026434 0.304589 4.737176 0.345474 0.332346 -0.029290 16 H 0.005669 -0.046342 0.345474 0.803553 -0.074778 0.007608 17 C 0.000041 -0.071759 0.332346 -0.074778 5.311302 0.358864 18 H 0.001918 0.004535 -0.029290 0.007608 0.358864 0.613392 19 H -0.000025 0.004337 -0.014162 0.005490 0.297155 -0.028076 20 H -0.000330 0.005036 -0.029380 -0.008349 0.356529 -0.037172 21 H -0.016900 -0.054610 0.329754 -0.077882 -0.067552 -0.008629 22 Cl 0.001248 -0.000074 -0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 1 C 0.000001 -0.000000 -0.000158 -0.044857 2 C 0.000001 0.000002 0.000660 0.116164 3 C 0.000024 0.000059 0.009771 -0.042250 4 H -0.000004 -0.000001 -0.000310 -0.001471 5 H 0.000006 0.000003 0.003712 -0.002312 6 H 0.000000 -0.000000 0.000007 -0.040142 7 C -0.000000 0.000000 0.000002 -0.024087 8 H 0.000000 -0.000000 -0.000000 0.014021 9 H -0.000000 0.000000 0.000000 0.000279 10 H -0.000000 -0.000000 -0.000000 0.000603 11 H -0.000005 -0.000002 -0.000440 0.003342 12 H -0.000000 0.000000 0.000170 -0.001512 13 H -0.000025 -0.000330 -0.016900 0.001248 14 O 0.004337 0.005036 -0.054610 -0.000074 15 C -0.014162 -0.029380 0.329754 -0.000000 16 H 0.005490 -0.008349 -0.077882 -0.000000 17 C 0.297155 0.356529 -0.067552 0.000000 18 H -0.028076 -0.037172 -0.008629 -0.000000 19 H 0.658704 -0.029794 0.004414 0.000000 20 H -0.029794 0.619405 0.008414 0.000000 21 H 0.004414 0.008414 0.834290 0.000019 22 Cl 0.000000 0.000000 0.000019 17.546775 Mulliken charges: 1 1 C -0.250546 2 C -0.036447 3 C -0.524780 4 H 0.132077 5 H 0.135085 6 H 0.176786 7 C -0.445541 8 H 0.164259 9 H 0.136449 10 H 0.135453 11 H 0.166094 12 H 0.144994 13 H 0.294386 14 O -0.712577 15 C 0.040696 16 H 0.041254 17 C -0.441753 18 H 0.117078 19 H 0.101933 20 H 0.115578 21 H 0.035268 22 Cl -0.525747 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060542 2 C 0.140339 3 C 0.036769 7 C -0.009380 14 O -0.712577 15 C 0.117219 17 C -0.107165 22 Cl -0.525747 APT charges: 1 1 C -0.012064 2 C 1.416485 3 C -0.829578 4 H 0.029180 5 H 0.061784 6 H -0.087198 7 C 0.089159 8 H 0.028057 9 H -0.040169 10 H -0.048463 11 H 0.031150 12 H -0.041986 13 H 0.880864 14 O -1.572458 15 C 1.070467 16 H -0.302718 17 C 0.055427 18 H -0.064846 19 H -0.113802 20 H -0.064821 21 H -0.211677 22 Cl -1.272792 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022900 2 C 1.329287 3 C 0.142250 7 C 0.028584 14 O -1.572458 15 C 0.556073 17 C -0.188042 22 Cl -1.272792 Electronic spatial extent (au): = 2357.9701 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1362 Y= 1.7646 Z= 0.8986 Tot= 1.9849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.7914 YY= -67.4061 ZZ= -63.1291 XY= 11.4645 XZ= -4.7850 YZ= 1.8328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0159 YY= 11.3695 ZZ= 15.6464 XY= 11.4645 XZ= -4.7850 YZ= 1.8328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4277 YYY= 3.8775 ZZZ= -3.1051 XYY= -6.3241 XXY= 21.0546 XXZ= 4.1225 XZZ= 7.2674 YZZ= 0.3515 YYZ= -0.5681 XYZ= 0.2146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3039.2558 YYYY= -521.9217 ZZZZ= -142.5053 XXXY= 53.0470 XXXZ= -9.2707 YYYX= 5.4807 YYYZ= 5.4047 ZZZX= 3.1760 ZZZY= -0.6928 XXYY= -569.8369 XXZZ= -471.7658 YYZZ= -109.7483 XXYZ= 4.1812 YYXZ= 3.5361 ZZXY= 2.5587 N-N= 4.408981599994D+02 E-N=-2.714461519386D+03 KE= 7.683339577261D+02 Exact polarizability: 199.990 -16.982 105.950 -1.608 0.621 90.980 Approx polarizability: 210.092 -25.121 112.730 4.239 -2.490 104.037 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036440005 -0.002240433 0.017439700 2 6 0.007289529 -0.000726227 0.008947038 3 6 0.003529247 -0.000476705 -0.010935539 4 1 -0.002587229 -0.000925342 0.001119264 5 1 0.000383942 0.000191913 0.003945240 6 1 -0.001074120 0.000096340 -0.001369281 7 6 -0.041498287 0.000862550 -0.023585081 8 1 -0.005791675 0.000867074 -0.004044900 9 1 -0.008165123 0.002696986 -0.002135909 10 1 -0.005849142 0.001720098 -0.005243989 11 1 0.005977596 -0.000807769 0.003832315 12 1 0.007036931 -0.000427963 0.004072089 13 1 0.001798010 0.000987343 0.003002924 14 8 0.000463500 0.000183765 -0.000193999 15 6 -0.000687205 0.000280338 -0.000223706 16 1 0.000162027 -0.000056055 -0.000095954 17 6 -0.000200545 -0.000046262 0.000192209 18 1 0.000111594 0.000013027 -0.000101193 19 1 0.000037943 0.000005954 -0.000012176 20 1 -0.000017037 -0.000059474 -0.000023757 21 1 0.000066034 -0.000117048 0.000088096 22 17 0.002574005 -0.002022111 0.005326608 ------------------------------------------------------------------- Cartesian Forces: Max 0.041498287 RMS 0.008325095 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070114786 RMS 0.008096428 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03089 -0.00187 0.00216 0.00245 0.00342 Eigenvalues --- 0.00427 0.00742 0.01625 0.02815 0.03197 Eigenvalues --- 0.04033 0.04118 0.04325 0.04362 0.04507 Eigenvalues --- 0.04614 0.04872 0.04989 0.05282 0.05366 Eigenvalues --- 0.06013 0.06308 0.07217 0.07394 0.08256 Eigenvalues --- 0.09190 0.10599 0.10843 0.11861 0.12044 Eigenvalues --- 0.12200 0.12951 0.13514 0.13696 0.14581 Eigenvalues --- 0.16344 0.16661 0.17661 0.19930 0.22465 Eigenvalues --- 0.23224 0.25873 0.26183 0.26983 0.27589 Eigenvalues --- 0.32968 0.33009 0.33029 0.33377 0.33847 Eigenvalues --- 0.33923 0.33987 0.34725 0.35214 0.35253 Eigenvalues --- 0.35399 0.38931 0.40395 0.41907 0.48667 Eigenvectors required to have negative eigenvalues: R14 R7 R10 D20 R5 1 0.66896 -0.54783 -0.33480 -0.12566 0.12461 D22 A38 D2 D26 D8 1 0.11301 -0.09676 -0.08452 -0.08213 -0.07996 RFO step: Lambda0=1.124873403D-04 Lambda=-1.52478136D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15225238 RMS(Int)= 0.02771985 Iteration 2 RMS(Cart)= 0.08777638 RMS(Int)= 0.00251928 Iteration 3 RMS(Cart)= 0.00464344 RMS(Int)= 0.00048113 Iteration 4 RMS(Cart)= 0.00001539 RMS(Int)= 0.00048110 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84384 0.00967 0.00000 0.00778 0.00778 2.85162 R2 2.72121 0.07011 0.00000 0.12898 0.12898 2.85019 R3 2.07776 0.00121 0.00000 0.00367 0.00367 2.08144 R4 2.06870 0.00235 0.00000 0.00478 0.00478 2.07348 R5 2.72789 0.00124 0.00000 -0.00486 -0.00486 2.72303 R6 2.05881 0.00024 0.00000 0.00018 0.00018 2.05899 R7 4.16716 0.00145 0.00000 0.04072 0.04072 4.20787 R8 2.05980 0.00108 0.00000 0.00500 0.00500 2.06480 R9 2.07583 -0.00135 0.00000 -0.00503 -0.00503 2.07080 R10 2.35065 0.00070 0.00000 0.03388 0.03388 2.38452 R11 2.05980 0.00093 0.00000 0.00648 0.00648 2.06628 R12 2.05980 0.00547 0.00000 0.01277 0.01277 2.07257 R13 2.05980 0.00487 0.00000 0.01085 0.01085 2.07066 R14 2.75318 0.00029 0.00000 -0.08270 -0.08270 2.67048 R15 2.59685 -0.00043 0.00000 0.00703 0.00703 2.60388 R16 2.11381 0.00011 0.00000 0.00005 0.00005 2.11385 R17 2.91599 -0.00005 0.00000 -0.00134 -0.00134 2.91466 R18 2.11633 0.00014 0.00000 -0.00316 -0.00316 2.11316 R19 2.07584 -0.00012 0.00000 -0.00252 -0.00252 2.07332 R20 2.07909 0.00004 0.00000 -0.00080 -0.00080 2.07830 R21 2.07532 -0.00006 0.00000 -0.00083 -0.00083 2.07449 A1 1.96532 0.02349 0.00000 0.06520 0.06506 2.03039 A2 1.84857 -0.01065 0.00000 -0.04999 -0.05087 1.79770 A3 1.94540 -0.01103 0.00000 -0.03853 -0.04061 1.90480 A4 1.91502 -0.00386 0.00000 0.00618 0.00740 1.92241 A5 1.90486 -0.00097 0.00000 0.02703 0.02744 1.93230 A6 1.88219 0.00202 0.00000 -0.01484 -0.01670 1.86549 A7 2.04715 -0.00264 0.00000 -0.00251 -0.00252 2.04463 A8 1.98919 -0.00148 0.00000 -0.00345 -0.00349 1.98570 A9 1.79408 0.00982 0.00000 0.02240 0.02240 1.81648 A10 2.00000 0.00275 0.00000 0.01339 0.01341 2.01340 A11 1.95340 -0.00759 0.00000 -0.02242 -0.02237 1.93103 A12 1.61835 0.00003 0.00000 -0.01029 -0.01021 1.60815 A13 2.05496 -0.00510 0.00000 -0.04166 -0.04173 2.01323 A14 1.95387 0.00334 0.00000 0.02377 0.02287 1.97675 A15 1.75376 0.00474 0.00000 0.03807 0.03755 1.79131 A16 1.95901 -0.00047 0.00000 -0.01286 -0.01265 1.94636 A17 1.91414 -0.00073 0.00000 -0.01772 -0.01723 1.89692 A18 1.79779 -0.00084 0.00000 0.02322 0.02215 1.81995 A19 1.91063 0.00770 0.00000 0.02288 0.02257 1.93320 A20 1.91063 0.00725 0.00000 0.02749 0.02722 1.93786 A21 1.91063 0.00577 0.00000 0.01715 0.01694 1.92757 A22 1.91063 -0.00691 0.00000 -0.02264 -0.02300 1.88764 A23 1.91063 -0.00654 0.00000 -0.01614 -0.01638 1.89425 A24 1.91063 -0.00728 0.00000 -0.02873 -0.02890 1.88174 A25 1.89534 -0.00027 0.00000 0.04979 0.04979 1.94513 A26 1.95901 0.00016 0.00000 -0.00040 -0.00037 1.95864 A27 1.97767 -0.00009 0.00000 0.01308 0.01308 1.99074 A28 1.97443 0.00004 0.00000 -0.00669 -0.00675 1.96768 A29 1.86526 -0.00003 0.00000 -0.01088 -0.01087 1.85439 A30 1.81425 -0.00001 0.00000 -0.00046 -0.00046 1.81380 A31 1.86168 -0.00007 0.00000 0.00412 0.00411 1.86579 A32 1.92480 0.00010 0.00000 0.01461 0.01461 1.93941 A33 1.96220 -0.00001 0.00000 -0.00937 -0.00936 1.95283 A34 1.92269 -0.00006 0.00000 0.00007 0.00003 1.92272 A35 1.88769 -0.00005 0.00000 -0.00601 -0.00597 1.88172 A36 1.87500 0.00001 0.00000 0.00066 0.00061 1.87561 A37 1.88886 0.00002 0.00000 0.00011 0.00009 1.88895 A38 3.08108 -0.00121 0.00000 -0.02695 -0.02709 3.05399 A39 3.21232 0.00076 0.00000 -0.05505 -0.05510 3.15722 D1 -3.12873 0.00233 0.00000 -0.01732 -0.01735 3.13710 D2 -0.72202 0.00179 0.00000 -0.00241 -0.00244 -0.72446 D3 1.00372 0.00614 0.00000 -0.00424 -0.00427 0.99945 D4 -1.03568 0.00410 0.00000 -0.00491 -0.00596 -1.04164 D5 1.37104 0.00356 0.00000 0.01000 0.00894 1.37998 D6 3.09677 0.00792 0.00000 0.00817 0.00712 3.10389 D7 1.00687 -0.00548 0.00000 -0.07203 -0.07095 0.93592 D8 -2.86960 -0.00603 0.00000 -0.05712 -0.05604 -2.92564 D9 -1.14387 -0.00167 0.00000 -0.05895 -0.05787 -1.20174 D10 -1.01964 -0.00159 0.00000 -0.02203 -0.02243 -1.04207 D11 1.07476 -0.00089 0.00000 -0.01891 -0.01923 1.05552 D12 -3.11403 -0.00183 0.00000 -0.02676 -0.02716 -3.14119 D13 -3.07385 -0.00038 0.00000 -0.00427 -0.00460 -3.07845 D14 -0.97945 0.00031 0.00000 -0.00115 -0.00140 -0.98085 D15 1.11494 -0.00062 0.00000 -0.00900 -0.00932 1.10562 D16 1.15045 -0.00001 0.00000 -0.00584 -0.00519 1.14525 D17 -3.03834 0.00069 0.00000 -0.00272 -0.00200 -3.04034 D18 -0.94395 -0.00025 0.00000 -0.01057 -0.00992 -0.95387 D19 3.10794 -0.00167 0.00000 0.02898 0.02884 3.13678 D20 -0.86613 -0.00401 0.00000 -0.00764 -0.00791 -0.87405 D21 1.03179 -0.00154 0.00000 0.04504 0.04548 1.07727 D22 0.70565 0.00062 0.00000 0.02092 0.02075 0.72640 D23 3.01476 -0.00172 0.00000 -0.01569 -0.01601 2.99875 D24 -1.37050 0.00076 0.00000 0.03699 0.03738 -1.33312 D25 -1.10806 0.00347 0.00000 0.03921 0.03909 -1.06897 D26 1.20105 0.00114 0.00000 0.00260 0.00233 1.20339 D27 3.09897 0.00361 0.00000 0.05528 0.05573 -3.12848 D28 -2.39668 -0.00244 0.00000 0.30646 0.30621 -2.09047 D29 1.69560 0.00087 0.00000 0.35746 0.35703 2.05263 D30 -0.39319 0.00205 0.00000 0.34995 0.35062 -0.04257 D31 2.38277 -0.00000 0.00000 -0.25414 -0.25414 2.12862 D32 -1.78551 0.00001 0.00000 -0.25909 -0.25907 -2.04458 D33 0.33638 -0.00013 0.00000 -0.24873 -0.24875 0.08763 D34 1.06339 -0.00003 0.00000 0.03198 0.03203 1.09542 D35 -3.11158 -0.00004 0.00000 0.02821 0.02822 -3.08336 D36 -1.00337 -0.00007 0.00000 0.02209 0.02211 -0.98125 D37 -3.05291 0.00009 0.00000 0.03219 0.03220 -3.02071 D38 -0.94470 0.00008 0.00000 0.02842 0.02840 -0.91630 D39 1.16352 0.00005 0.00000 0.02230 0.02229 1.18581 D40 -1.12054 0.00003 0.00000 0.02874 0.02874 -1.09180 D41 0.98767 0.00003 0.00000 0.02497 0.02494 1.01261 D42 3.09589 -0.00001 0.00000 0.01885 0.01883 3.11471 Item Value Threshold Converged? Maximum Force 0.070115 0.000450 NO RMS Force 0.008096 0.000300 NO Maximum Displacement 0.887541 0.001800 NO RMS Displacement 0.223147 0.001200 NO Predicted change in Energy=-8.532195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064687 0.008758 0.055535 2 6 0 -0.037902 -0.027835 1.560612 3 6 0 1.196115 -0.082537 2.302634 4 1 0 1.087794 -0.103239 3.389700 5 1 0 1.877761 -0.865471 1.951644 6 1 0 -0.796639 0.641150 1.965514 7 6 0 -1.238060 0.059777 -0.702806 8 1 0 -1.853707 -0.814675 -0.475003 9 1 0 -1.810531 0.958110 -0.441745 10 1 0 -1.051798 0.082900 -1.782355 11 1 0 0.648241 0.924131 -0.130865 12 1 0 0.678455 -0.835092 -0.283793 13 1 0 1.764126 0.995061 1.973427 14 8 0 2.354443 2.184241 1.489291 15 6 0 3.556906 1.932094 0.865465 16 1 0 3.565398 2.285984 -0.195649 17 6 0 4.771154 2.592076 1.550247 18 1 0 4.911467 2.203298 2.566566 19 1 0 5.702157 2.417093 0.991545 20 1 0 4.617388 3.676059 1.630481 21 1 0 3.782218 0.839635 0.786570 22 17 0 -1.283328 -1.826570 1.974989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509014 0.000000 3 C 2.517523 1.440967 0.000000 4 H 3.489405 2.149055 1.092645 0.000000 5 H 2.765275 2.127042 1.095820 1.809157 0.000000 6 H 2.188566 1.089572 2.146728 2.476592 3.069611 7 C 1.508254 2.563419 3.870159 4.710071 4.196490 8 H 2.154007 2.839013 4.189595 4.908615 4.451410 9 H 2.159861 2.850217 4.201724 4.920033 4.759964 10 H 2.151714 3.495093 4.665578 5.600237 4.839883 11 H 1.101448 2.058671 2.689881 3.693653 3.008527 12 H 1.097241 2.136975 2.742975 3.767985 2.537013 13 H 2.745760 2.112826 1.261836 1.915598 1.864126 14 O 3.468626 3.259093 2.672365 3.232417 3.121176 15 C 4.068268 4.152974 3.420165 4.075642 3.438849 16 H 4.183758 4.628389 4.179092 4.970074 4.170210 17 C 5.573019 5.476410 4.527753 4.920920 4.526310 18 H 5.883245 5.521427 4.370188 4.540720 4.358767 19 H 6.201392 6.264965 5.317096 5.778889 5.130596 20 H 6.054473 5.949407 5.126787 5.462232 5.313586 21 H 3.878763 3.993114 3.136364 3.863317 2.809224 22 Cl 2.978233 2.226711 3.049039 3.254765 3.304049 6 7 8 9 10 6 H 0.000000 7 C 2.766365 0.000000 8 H 3.031987 1.093427 0.000000 9 H 2.631224 1.096758 1.773622 0.000000 10 H 3.797798 1.095744 1.777039 1.771695 0.000000 11 H 2.561749 2.152291 3.066207 2.478581 2.514999 12 H 3.068317 2.156245 2.539453 3.071738 2.466206 13 H 2.585117 4.129176 4.728495 4.314231 4.781983 14 O 3.540796 4.714309 5.528153 4.751769 5.169311 15 C 4.672258 5.381147 6.214204 5.609530 5.627666 16 H 5.138430 5.318497 6.249706 5.542962 5.356278 17 C 5.914294 6.899235 7.719869 7.067989 7.163028 18 H 5.948449 7.286986 8.007927 7.468982 7.679176 19 H 6.807123 7.522923 8.347824 7.786105 7.665434 20 H 6.215674 7.266911 8.153210 7.280077 7.529802 21 H 4.732360 5.294299 6.007658 5.727271 5.526276 22 Cl 2.515273 3.275811 2.711406 3.724646 4.221056 11 12 13 14 15 11 H 0.000000 12 H 1.766116 0.000000 13 H 2.382912 3.102125 0.000000 14 O 2.669065 3.881898 1.413157 0.000000 15 C 3.235582 4.154948 2.306441 1.377916 0.000000 16 H 3.220038 4.252449 3.100960 2.077447 1.118603 17 C 4.754639 5.644411 3.431000 2.451640 1.542369 18 H 5.204565 5.939256 3.423071 2.774754 2.191377 19 H 5.388024 6.118887 4.300506 3.392515 2.203003 20 H 5.140970 6.287298 3.930200 2.714107 2.179744 21 H 3.266593 3.685611 2.346376 2.083344 1.118238 22 Cl 3.966350 3.151779 4.153140 5.436532 6.227877 16 17 18 19 20 16 H 0.000000 17 C 2.143757 0.000000 18 H 3.073853 1.097152 0.000000 19 H 2.447929 1.099787 1.775271 0.000000 20 H 2.524627 1.097770 1.769679 1.780437 0.000000 21 H 1.761729 2.152266 2.510611 2.493302 3.074898 22 Cl 6.718252 7.507436 7.413858 8.232425 8.075646 21 22 21 H 0.000000 22 Cl 5.846430 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 0.932615 1.119435 0.302029 2 6 0 1.003703 -0.227226 -0.375151 3 6 0 -0.002527 -1.195655 -0.020136 4 1 0 0.073888 -2.158433 -0.531108 5 1 0 -0.117775 -1.323036 1.062136 6 1 0 1.245519 -0.173074 -1.436169 7 6 0 1.998101 2.116776 -0.078603 8 1 0 2.993511 1.727808 0.152577 9 1 0 1.960265 2.343114 -1.151085 10 1 0 1.855725 3.056022 0.467475 11 1 0 -0.060218 1.493480 0.006123 12 1 0 0.907463 0.974409 1.389353 13 1 0 -1.070473 -0.629447 -0.382256 14 8 0 -2.216069 0.112560 -0.748380 15 6 0 -3.054076 0.309223 0.327594 16 1 0 -3.235904 1.394340 0.529415 17 6 0 -4.444511 -0.339062 0.168474 18 1 0 -4.365053 -1.430407 0.088507 19 1 0 -5.102991 -0.111091 1.019335 20 1 0 -4.928730 0.023999 -0.747396 21 1 0 -2.624263 -0.074382 1.286012 22 17 0 3.035162 -0.983219 0.134640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8221024 0.5313456 0.4676036 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 436.6561028386 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.28D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999651 0.025216 -0.000283 -0.007830 Ang= 3.03 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1718. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1366 962. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1732. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-13 for 1404 1366. Error on total polarization charges = 0.01160 SCF Done: E(RB3LYP) = -772.562087450 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.19D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.69D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.80D-01 9.52D-02. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.01D-03 3.07D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 8.06D-07 8.33D-05. 27 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.51D-10 2.95D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.48D-13 6.54D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.24D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.94D-15 Solved reduced A of dimension 361 with 69 vectors. Isotropic polarizability for W= 0.000000 133.42 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006313566 -0.001815982 0.005673655 2 6 0.000945149 0.000647516 0.001802094 3 6 0.000576723 0.000038422 -0.002390619 4 1 -0.000580553 -0.000340266 0.000065531 5 1 0.000184629 -0.000482603 0.001211080 6 1 -0.000132927 -0.000313209 0.000048513 7 6 -0.007913541 0.001128471 -0.005529518 8 1 -0.000445306 0.000493650 -0.001253350 9 1 -0.001001268 -0.000024847 -0.000288778 10 1 -0.000750983 0.000595505 -0.000442574 11 1 0.001552399 -0.000312095 0.000063700 12 1 0.001005529 0.000496227 0.000083321 13 1 0.000468470 0.001307161 -0.000525517 14 8 0.001956690 0.001395659 0.000085241 15 6 -0.001072552 -0.001221806 -0.001191567 16 1 -0.000269669 -0.000245562 -0.000122205 17 6 -0.000484902 -0.000040916 0.000620233 18 1 -0.000831993 -0.000380608 0.000911974 19 1 -0.000086649 0.000138297 -0.000251806 20 1 0.000067066 0.000156403 -0.000057921 21 1 0.000196410 -0.000076789 0.000085978 22 17 0.000303712 -0.001142627 0.001402535 ------------------------------------------------------------------- Cartesian Forces: Max 0.007913541 RMS 0.001778485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012568473 RMS 0.001637940 Search for a saddle point. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03500 -0.00277 0.00067 0.00236 0.00310 Eigenvalues --- 0.00452 0.00784 0.01443 0.02180 0.03100 Eigenvalues --- 0.03469 0.03678 0.03871 0.04029 0.04513 Eigenvalues --- 0.04549 0.04716 0.04786 0.04972 0.05136 Eigenvalues --- 0.05382 0.06148 0.06980 0.07678 0.08046 Eigenvalues --- 0.09060 0.10585 0.10743 0.11415 0.12047 Eigenvalues --- 0.12224 0.12616 0.12870 0.12972 0.13035 Eigenvalues --- 0.15379 0.16384 0.16449 0.18718 0.20632 Eigenvalues --- 0.22749 0.23669 0.25938 0.27194 0.27686 Eigenvalues --- 0.30644 0.32476 0.33033 0.33055 0.33192 Eigenvalues --- 0.33544 0.33892 0.33905 0.34039 0.34634 Eigenvalues --- 0.35207 0.35247 0.35385 0.39173 0.41218 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.67822 -0.52091 -0.37449 0.12353 -0.11697 D22 A38 D26 D2 A12 1 0.10346 -0.09821 -0.07845 -0.07112 0.06980 RFO step: Lambda0=2.443708324D-05 Lambda=-2.93437007D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.25011255 RMS(Int)= 0.04098241 Iteration 2 RMS(Cart)= 0.20589670 RMS(Int)= 0.01295041 Iteration 3 RMS(Cart)= 0.02023291 RMS(Int)= 0.00075587 Iteration 4 RMS(Cart)= 0.00008935 RMS(Int)= 0.00075234 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00075234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85162 0.00167 0.00000 0.00240 0.00239 2.85401 R2 2.85019 0.01257 0.00000 0.03232 0.03232 2.88250 R3 2.08144 0.00055 0.00000 0.00257 0.00257 2.08401 R4 2.07348 0.00017 0.00000 0.00038 0.00038 2.07387 R5 2.72303 -0.00076 0.00000 0.00264 0.00263 2.72567 R6 2.05899 -0.00009 0.00000 0.00012 0.00012 2.05911 R7 4.20787 0.00102 0.00000 -0.01939 -0.01939 4.18849 R8 2.06480 0.00013 0.00000 0.00190 0.00190 2.06670 R9 2.07080 0.00007 0.00000 0.00115 0.00115 2.07195 R10 2.38452 0.00102 0.00000 -0.01637 -0.01631 2.36822 R11 2.06628 -0.00040 0.00000 -0.00040 -0.00040 2.06588 R12 2.07257 0.00042 0.00000 0.00021 0.00021 2.07278 R13 2.07066 0.00033 0.00000 0.00032 0.00032 2.07097 R14 2.67048 -0.00043 0.00000 0.04268 0.04263 2.71311 R15 2.60388 -0.00193 0.00000 0.00148 0.00148 2.60537 R16 2.11385 0.00004 0.00000 -0.00248 -0.00248 2.11137 R17 2.91466 -0.00056 0.00000 0.00046 0.00046 2.91512 R18 2.11316 0.00010 0.00000 0.00130 0.00130 2.11447 R19 2.07332 0.00087 0.00000 0.00355 0.00355 2.07686 R20 2.07830 0.00002 0.00000 0.00027 0.00027 2.07856 R21 2.07449 0.00016 0.00000 -0.00224 -0.00224 2.07225 A1 2.03039 0.00369 0.00000 0.01192 0.01185 2.04224 A2 1.79770 -0.00175 0.00000 0.00165 0.00168 1.79938 A3 1.90480 -0.00120 0.00000 0.00348 0.00339 1.90819 A4 1.92241 -0.00079 0.00000 -0.00636 -0.00638 1.91603 A5 1.93230 -0.00020 0.00000 0.00308 0.00297 1.93527 A6 1.86549 -0.00012 0.00000 -0.01655 -0.01655 1.84893 A7 2.04463 -0.00059 0.00000 -0.00678 -0.00681 2.03782 A8 1.98570 -0.00020 0.00000 -0.00213 -0.00212 1.98358 A9 1.81648 0.00256 0.00000 0.01392 0.01384 1.83032 A10 2.01340 0.00029 0.00000 0.00800 0.00803 2.02143 A11 1.93103 -0.00181 0.00000 -0.01787 -0.01783 1.91320 A12 1.60815 0.00005 0.00000 0.00722 0.00726 1.61540 A13 2.01323 -0.00165 0.00000 -0.01220 -0.01464 1.99859 A14 1.97675 0.00122 0.00000 -0.00976 -0.00726 1.96949 A15 1.79131 0.00076 0.00000 0.06834 0.06787 1.85918 A16 1.94636 -0.00019 0.00000 -0.01422 -0.01501 1.93135 A17 1.89692 0.00037 0.00000 0.00767 0.00724 1.90415 A18 1.81995 -0.00032 0.00000 -0.03393 -0.03382 1.78612 A19 1.93320 0.00146 0.00000 0.00449 0.00448 1.93768 A20 1.93786 0.00086 0.00000 0.00362 0.00361 1.94147 A21 1.92757 0.00064 0.00000 -0.00061 -0.00061 1.92696 A22 1.88764 -0.00106 0.00000 -0.00219 -0.00221 1.88543 A23 1.89425 -0.00107 0.00000 -0.00372 -0.00372 1.89054 A24 1.88174 -0.00097 0.00000 -0.00194 -0.00194 1.87979 A25 1.94513 -0.00352 0.00000 -0.17527 -0.17527 1.76986 A26 1.95864 0.00107 0.00000 -0.00520 -0.00539 1.95326 A27 1.99074 -0.00390 0.00000 0.01193 0.01186 2.00260 A28 1.96768 0.00122 0.00000 -0.00685 -0.00683 1.96085 A29 1.85439 0.00182 0.00000 0.01495 0.01490 1.86930 A30 1.81380 -0.00038 0.00000 0.00208 0.00216 1.81596 A31 1.86579 0.00050 0.00000 -0.01717 -0.01711 1.84868 A32 1.93941 -0.00109 0.00000 -0.01283 -0.01280 1.92661 A33 1.95283 0.00007 0.00000 0.00004 0.00001 1.95285 A34 1.92272 0.00017 0.00000 0.01712 0.01714 1.93986 A35 1.88172 0.00072 0.00000 0.00511 0.00510 1.88682 A36 1.87561 0.00025 0.00000 -0.00215 -0.00209 1.87352 A37 1.88895 -0.00008 0.00000 -0.00758 -0.00761 1.88134 A38 3.05399 0.00100 0.00000 0.07252 0.07304 3.12703 A39 3.15722 0.00230 0.00000 0.19128 0.19019 3.34741 D1 3.13710 0.00102 0.00000 0.00246 0.00243 3.13954 D2 -0.72446 0.00052 0.00000 0.00470 0.00470 -0.71976 D3 0.99945 0.00175 0.00000 0.01898 0.01902 1.01847 D4 -1.04164 0.00087 0.00000 0.00236 0.00235 -1.03929 D5 1.37998 0.00036 0.00000 0.00460 0.00461 1.38459 D6 3.10389 0.00159 0.00000 0.01888 0.01893 3.12282 D7 0.93592 -0.00059 0.00000 -0.01419 -0.01424 0.92168 D8 -2.92564 -0.00109 0.00000 -0.01195 -0.01197 -2.93762 D9 -1.20174 0.00014 0.00000 0.00233 0.00234 -1.19939 D10 -1.04207 -0.00087 0.00000 -0.04801 -0.04804 -1.09011 D11 1.05552 -0.00067 0.00000 -0.04539 -0.04541 1.01011 D12 -3.14119 -0.00091 0.00000 -0.04588 -0.04591 3.09609 D13 -3.07845 -0.00046 0.00000 -0.05330 -0.05329 -3.13174 D14 -0.98085 -0.00026 0.00000 -0.05068 -0.05066 -1.03152 D15 1.10562 -0.00050 0.00000 -0.05117 -0.05116 1.05446 D16 1.14525 0.00031 0.00000 -0.03081 -0.03081 1.11444 D17 -3.04034 0.00051 0.00000 -0.02819 -0.02818 -3.06852 D18 -0.95387 0.00027 0.00000 -0.02868 -0.02868 -0.98254 D19 3.13678 -0.00075 0.00000 -0.02686 -0.02732 3.10946 D20 -0.87405 -0.00142 0.00000 -0.06906 -0.06927 -0.94332 D21 1.07727 -0.00087 0.00000 -0.07484 -0.07422 1.00305 D22 0.72640 -0.00003 0.00000 -0.02491 -0.02536 0.70104 D23 2.99875 -0.00070 0.00000 -0.06711 -0.06731 2.93144 D24 -1.33312 -0.00016 0.00000 -0.07288 -0.07226 -1.40538 D25 -1.06897 0.00080 0.00000 -0.02739 -0.02778 -1.09675 D26 1.20339 0.00014 0.00000 -0.06959 -0.06974 1.13365 D27 -3.12848 0.00068 0.00000 -0.07537 -0.07469 3.08002 D28 -2.09047 -0.00121 0.00000 0.27468 0.27986 -1.81061 D29 2.05263 -0.00052 0.00000 0.19406 0.19210 2.24474 D30 -0.04257 0.00030 0.00000 0.27558 0.27236 0.22980 D31 2.12862 0.00064 0.00000 0.28134 0.28138 2.41000 D32 -2.04458 0.00097 0.00000 0.30601 0.30598 -1.73859 D33 0.08763 -0.00042 0.00000 0.28680 0.28678 0.37441 D34 1.09542 -0.00054 0.00000 -0.03866 -0.03874 1.05667 D35 -3.08336 -0.00033 0.00000 -0.04102 -0.04108 -3.12444 D36 -0.98125 -0.00027 0.00000 -0.03891 -0.03894 -1.02019 D37 -3.02071 -0.00038 0.00000 -0.02646 -0.02640 -3.04711 D38 -0.91630 -0.00017 0.00000 -0.02881 -0.02874 -0.94504 D39 1.18581 -0.00011 0.00000 -0.02670 -0.02660 1.15921 D40 -1.09180 0.00019 0.00000 -0.02493 -0.02497 -1.11677 D41 1.01261 0.00040 0.00000 -0.02728 -0.02730 0.98530 D42 3.11471 0.00046 0.00000 -0.02517 -0.02517 3.08955 Item Value Threshold Converged? Maximum Force 0.012568 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 1.413511 0.001800 NO RMS Displacement 0.437883 0.001200 NO Predicted change in Energy=-2.085080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151445 0.152439 0.085032 2 6 0 0.036858 0.049338 1.587422 3 6 0 1.234973 0.303908 2.349078 4 1 0 1.103197 0.250452 3.433446 5 1 0 2.081283 -0.316482 2.031215 6 1 0 -0.880123 0.481913 1.986581 7 6 0 -1.111537 -0.118370 -0.726294 8 1 0 -1.459338 -1.144361 -0.579687 9 1 0 -1.923232 0.559932 -0.436157 10 1 0 -0.918615 0.030591 -1.794758 11 1 0 0.478224 1.194287 -0.069751 12 1 0 0.980816 -0.477931 -0.260163 13 1 0 1.616454 1.456579 2.038678 14 8 0 2.267861 2.650830 1.579633 15 6 0 3.292797 2.127661 0.820280 16 1 0 3.434761 2.691621 -0.133727 17 6 0 4.662523 2.081945 1.528392 18 1 0 4.606905 1.455300 2.429550 19 1 0 5.448076 1.673364 0.875851 20 1 0 4.977539 3.083309 1.845463 21 1 0 3.083987 1.079855 0.487860 22 17 0 -0.658509 -2.021232 1.964062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510277 0.000000 3 C 2.514534 1.442361 0.000000 4 H 3.482430 2.141338 1.093653 0.000000 5 H 2.780610 2.123782 1.096431 1.801199 0.000000 6 H 2.188281 1.089634 2.153305 2.465877 3.067466 7 C 1.525356 2.588479 3.891316 4.726998 4.223412 8 H 2.172133 2.891346 4.234910 4.961585 4.476403 9 H 2.177607 2.863134 4.218690 4.922284 4.784576 10 H 2.166445 3.514602 4.678036 5.609829 4.874210 11 H 1.102810 2.062022 2.686294 3.681549 3.044056 12 H 1.097444 2.140711 2.735691 3.766731 2.547058 13 H 2.768351 2.163119 1.253207 1.914042 1.832994 14 O 3.599307 3.427126 2.677115 3.248827 3.007271 15 C 3.782881 3.938156 3.146098 3.891902 2.984621 16 H 4.156377 4.635705 4.087121 4.911234 3.945574 17 C 5.114304 5.052895 3.947535 4.433102 3.559225 18 H 5.200514 4.855022 3.564001 3.838677 3.110732 19 H 5.567128 5.694302 4.668623 5.238697 4.077947 20 H 5.914414 5.803610 4.688869 5.055422 4.470054 21 H 3.101963 3.399412 2.735888 3.645260 2.310221 22 Cl 2.985235 2.216451 3.023209 3.228506 3.227560 6 7 8 9 10 6 H 0.000000 7 C 2.788114 0.000000 8 H 3.092893 1.093214 0.000000 9 H 2.638906 1.096869 1.772121 0.000000 10 H 3.808372 1.095912 1.774624 1.770665 0.000000 11 H 2.565362 2.163667 3.079522 2.510707 2.506192 12 H 3.071197 2.173593 2.549623 3.088953 2.494277 13 H 2.680594 4.191357 4.804292 4.411141 4.811990 14 O 3.844426 4.940253 5.740919 5.099071 5.329709 15 C 4.634869 5.180223 5.937072 5.589577 5.382576 16 H 5.291195 5.377361 6.234248 5.774397 5.365817 17 C 5.787137 6.577595 7.233963 7.039044 6.811790 18 H 5.590276 6.718361 7.253485 7.187257 7.099715 19 H 6.534476 6.986108 7.600693 7.569497 7.096873 20 H 6.410879 7.344490 8.073904 7.693755 7.571983 21 H 4.279938 4.529055 5.169971 5.118239 4.725688 22 Cl 2.513037 3.326279 2.807291 3.744727 4.290263 11 12 13 14 15 11 H 0.000000 12 H 1.756465 0.000000 13 H 2.410360 3.070999 0.000000 14 O 2.836333 3.851036 1.435718 0.000000 15 C 3.095992 3.647153 2.178295 1.378702 0.000000 16 H 3.314697 4.010473 3.090455 2.073385 1.117289 17 C 4.566219 4.827718 3.151191 2.461841 1.542614 18 H 4.833285 4.911259 3.015888 2.760938 2.183734 19 H 5.081644 5.086748 4.010049 3.400665 2.203338 20 H 5.242164 5.752381 3.739047 2.756820 2.191487 21 H 2.667214 2.722052 2.168089 2.079903 1.118929 22 Cl 3.970909 3.164861 4.156465 5.526264 5.842463 16 17 18 19 20 16 H 0.000000 17 C 2.154470 0.000000 18 H 3.077791 1.099028 0.000000 19 H 2.471746 1.099929 1.780197 0.000000 20 H 2.539838 1.096585 1.768881 1.774683 0.000000 21 H 1.762725 2.139782 2.496077 2.468138 3.072857 22 Cl 6.585330 6.733443 6.326733 7.219739 7.604962 21 22 21 H 0.000000 22 Cl 5.079586 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 0.878271 1.153485 0.226888 2 6 0 0.974208 -0.143227 -0.541404 3 6 0 -0.154184 -1.037009 -0.450353 4 1 0 -0.059274 -1.949653 -1.045457 5 1 0 -0.424976 -1.276593 0.584748 6 1 0 1.413248 -0.032624 -1.532521 7 6 0 2.069594 2.101830 0.136879 8 1 0 2.970043 1.640755 0.551268 9 1 0 2.278525 2.379713 -0.903434 10 1 0 1.867105 3.023685 0.693841 11 1 0 -0.015109 1.634460 -0.205227 12 1 0 0.628003 0.937999 1.273461 13 1 0 -1.152929 -0.391564 -0.845873 14 8 0 -2.383859 0.319969 -1.045419 15 6 0 -2.838092 0.447588 0.250036 16 1 0 -3.260779 1.463189 0.445548 17 6 0 -3.914232 -0.578472 0.660870 18 1 0 -3.518767 -1.600774 0.581082 19 1 0 -4.254977 -0.423505 1.695143 20 1 0 -4.791536 -0.515285 0.006007 21 1 0 -2.015082 0.346712 1.001354 22 17 0 2.783176 -1.144791 0.256819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3891759 0.5950439 0.5200492 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.0061233543 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.34D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999558 -0.027784 -0.006650 0.008183 Ang= -3.41 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8731308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1706. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1351 854. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1706. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1088 88. Error on total polarization charges = 0.01129 SCF Done: E(RB3LYP) = -772.560790719 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364621. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.21D+02 1.24D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.90D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.30D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.22D-03 4.05D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.24D-07 9.30D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.31D-10 2.74D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.92D-13 7.91D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.72D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 132.25 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571730 0.000088917 0.000733188 2 6 0.000113935 0.000569229 -0.000359792 3 6 0.000004433 -0.000380265 0.000338038 4 1 -0.000314915 0.000461165 -0.000090508 5 1 -0.000532261 -0.000157086 0.000939806 6 1 0.000148063 0.000038529 0.000141075 7 6 -0.001246954 0.000097349 -0.000723969 8 1 -0.000157552 -0.000089169 -0.000237590 9 1 -0.000198565 -0.000059145 0.000165468 10 1 -0.000214604 0.000318946 -0.000010761 11 1 0.000094389 -0.000629180 -0.000533576 12 1 -0.000123642 0.000062994 0.000167230 13 1 -0.000372694 -0.000365879 0.002307014 14 8 0.002353566 -0.003597126 -0.001005487 15 6 -0.000163236 0.000860622 -0.002607987 16 1 0.000215004 0.000162128 0.000146085 17 6 -0.000295915 0.000160465 0.001426674 18 1 -0.000030777 0.000247184 -0.000338424 19 1 -0.000155553 -0.000336459 -0.000055137 20 1 -0.000503046 0.001461747 0.000399818 21 1 0.000931333 0.001339656 -0.000635028 22 17 -0.000122739 -0.000254621 -0.000166136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003597126 RMS 0.000845850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015099019 RMS 0.001920059 Search for a saddle point. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03222 -0.00246 0.00215 0.00286 0.00352 Eigenvalues --- 0.00452 0.00609 0.01424 0.02676 0.02854 Eigenvalues --- 0.03260 0.03438 0.03896 0.04039 0.04518 Eigenvalues --- 0.04547 0.04679 0.04726 0.05006 0.05304 Eigenvalues --- 0.06134 0.06294 0.07692 0.08382 0.09025 Eigenvalues --- 0.10443 0.10626 0.10760 0.12101 0.12331 Eigenvalues --- 0.12393 0.12596 0.12933 0.13130 0.14972 Eigenvalues --- 0.15545 0.16278 0.16489 0.19249 0.21103 Eigenvalues --- 0.21991 0.24012 0.25976 0.27562 0.28429 Eigenvalues --- 0.29431 0.31411 0.32373 0.32993 0.33131 Eigenvalues --- 0.33534 0.33725 0.33810 0.34054 0.34230 Eigenvalues --- 0.34388 0.35012 0.35326 0.38858 0.41853 Eigenvectors required to have negative eigenvalues: R14 R7 R10 D20 R5 1 -0.68175 0.52384 0.35469 0.12732 -0.12231 A38 D22 D26 A18 D8 1 0.09365 -0.09305 0.08013 -0.07899 0.07121 RFO step: Lambda0=6.644450097D-06 Lambda=-4.30088412D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.20428168 RMS(Int)= 0.03406354 Iteration 2 RMS(Cart)= 0.13381087 RMS(Int)= 0.00683583 Iteration 3 RMS(Cart)= 0.01347281 RMS(Int)= 0.00150844 Iteration 4 RMS(Cart)= 0.00008208 RMS(Int)= 0.00150798 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00150798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85401 0.00022 0.00000 -0.00996 -0.00989 2.84412 R2 2.88250 0.00189 0.00000 0.00281 0.00281 2.88532 R3 2.08401 -0.00049 0.00000 0.00348 0.00348 2.08749 R4 2.07387 -0.00018 0.00000 0.00015 0.00015 2.07402 R5 2.72567 0.00137 0.00000 -0.00928 -0.00935 2.71632 R6 2.05911 -0.00005 0.00000 -0.00035 -0.00035 2.05875 R7 4.18849 0.00025 0.00000 0.05453 0.05453 4.24301 R8 2.06670 -0.00007 0.00000 -0.00186 -0.00186 2.06484 R9 2.07195 -0.00060 0.00000 -0.00167 -0.00167 2.07029 R10 2.36822 0.00069 0.00000 0.02366 0.02367 2.39189 R11 2.06588 0.00010 0.00000 0.00162 0.00162 2.06750 R12 2.07278 0.00016 0.00000 0.00089 0.00089 2.07367 R13 2.07097 0.00002 0.00000 0.00010 0.00010 2.07107 R14 2.71311 0.00217 0.00000 -0.03171 -0.03173 2.68138 R15 2.60537 -0.00054 0.00000 0.00417 0.00417 2.60954 R16 2.11137 -0.00002 0.00000 -0.00438 -0.00438 2.10699 R17 2.91512 -0.00025 0.00000 0.00164 0.00164 2.91675 R18 2.11447 -0.00124 0.00000 -0.00196 -0.00196 2.11251 R19 2.07686 -0.00041 0.00000 -0.00052 -0.00052 2.07634 R20 2.07856 0.00005 0.00000 -0.00036 -0.00036 2.07821 R21 2.07225 0.00130 0.00000 0.00180 0.00180 2.07404 A1 2.04224 -0.00061 0.00000 -0.00319 -0.00316 2.03908 A2 1.79938 0.00051 0.00000 -0.03190 -0.03181 1.76757 A3 1.90819 0.00014 0.00000 0.00767 0.00768 1.91587 A4 1.91603 -0.00033 0.00000 0.02403 0.02390 1.93993 A5 1.93527 0.00050 0.00000 0.00486 0.00478 1.94005 A6 1.84893 -0.00020 0.00000 -0.00365 -0.00377 1.84516 A7 2.03782 0.00317 0.00000 -0.00527 -0.00557 2.03225 A8 1.98358 -0.00114 0.00000 -0.00029 -0.00030 1.98328 A9 1.83032 -0.00124 0.00000 0.00738 0.00734 1.83766 A10 2.02143 -0.00168 0.00000 -0.00898 -0.00894 2.01248 A11 1.91320 -0.00022 0.00000 0.01969 0.01975 1.93295 A12 1.61540 0.00049 0.00000 -0.00792 -0.00787 1.60754 A13 1.99859 -0.00066 0.00000 0.00769 0.01335 2.01194 A14 1.96949 0.00133 0.00000 0.02650 0.02573 1.99522 A15 1.85918 -0.00048 0.00000 -0.11222 -0.10974 1.74944 A16 1.93135 -0.00048 0.00000 0.00895 0.00401 1.93536 A17 1.90415 -0.00016 0.00000 0.06332 0.06063 1.96479 A18 1.78612 0.00052 0.00000 0.00205 -0.00009 1.78603 A19 1.93768 0.00036 0.00000 0.00267 0.00266 1.94035 A20 1.94147 -0.00009 0.00000 -0.00203 -0.00203 1.93944 A21 1.92696 0.00013 0.00000 0.00397 0.00397 1.93093 A22 1.88543 -0.00017 0.00000 -0.00166 -0.00166 1.88377 A23 1.89054 -0.00014 0.00000 -0.00139 -0.00140 1.88914 A24 1.87979 -0.00012 0.00000 -0.00178 -0.00178 1.87801 A25 1.76986 0.01510 0.00000 0.06826 0.06826 1.83812 A26 1.95326 0.00150 0.00000 -0.00781 -0.00785 1.94541 A27 2.00260 -0.00548 0.00000 -0.01550 -0.01552 1.98708 A28 1.96085 0.00251 0.00000 0.00457 0.00463 1.96549 A29 1.86930 0.00087 0.00000 0.00590 0.00578 1.87508 A30 1.81596 -0.00067 0.00000 0.00220 0.00213 1.81809 A31 1.84868 0.00165 0.00000 0.01330 0.01330 1.86198 A32 1.92661 0.00008 0.00000 0.00182 0.00181 1.92842 A33 1.95285 0.00002 0.00000 0.00276 0.00276 1.95561 A34 1.93986 -0.00114 0.00000 -0.01034 -0.01034 1.92951 A35 1.88682 0.00001 0.00000 0.00058 0.00057 1.88739 A36 1.87352 0.00034 0.00000 0.00057 0.00056 1.87408 A37 1.88134 0.00074 0.00000 0.00484 0.00485 1.88619 A38 3.12703 -0.00071 0.00000 -0.20656 -0.20493 2.92209 A39 3.34741 -0.00686 0.00000 -0.11375 -0.11100 3.23641 D1 3.13954 0.00083 0.00000 0.07565 0.07560 -3.06805 D2 -0.71976 0.00052 0.00000 0.05370 0.05365 -0.66611 D3 1.01847 0.00008 0.00000 0.04815 0.04813 1.06659 D4 -1.03929 0.00043 0.00000 0.08083 0.08086 -0.95843 D5 1.38459 0.00012 0.00000 0.05887 0.05891 1.44351 D6 3.12282 -0.00032 0.00000 0.05332 0.05339 -3.10698 D7 0.92168 0.00051 0.00000 0.06458 0.06456 0.98624 D8 -2.93762 0.00019 0.00000 0.04263 0.04261 -2.89500 D9 -1.19939 -0.00025 0.00000 0.03708 0.03709 -1.16230 D10 -1.09011 -0.00013 0.00000 -0.03722 -0.03726 -1.12737 D11 1.01011 -0.00017 0.00000 -0.03890 -0.03894 0.97117 D12 3.09609 -0.00029 0.00000 -0.03984 -0.03989 3.05620 D13 -3.13174 -0.00013 0.00000 -0.01167 -0.01158 3.13986 D14 -1.03152 -0.00017 0.00000 -0.01335 -0.01326 -1.04478 D15 1.05446 -0.00029 0.00000 -0.01429 -0.01421 1.04025 D16 1.11444 0.00001 0.00000 -0.02470 -0.02474 1.08970 D17 -3.06852 -0.00003 0.00000 -0.02638 -0.02642 -3.09494 D18 -0.98254 -0.00014 0.00000 -0.02732 -0.02736 -1.00991 D19 3.10946 -0.00050 0.00000 -0.09034 -0.08938 3.02008 D20 -0.94332 -0.00055 0.00000 -0.04693 -0.04659 -0.98991 D21 1.00305 0.00044 0.00000 -0.09558 -0.09668 0.90636 D22 0.70104 -0.00046 0.00000 -0.07149 -0.07062 0.63042 D23 2.93144 -0.00051 0.00000 -0.02808 -0.02783 2.90362 D24 -1.40538 0.00049 0.00000 -0.07673 -0.07792 -1.48330 D25 -1.09675 -0.00012 0.00000 -0.06903 -0.06810 -1.16485 D26 1.13365 -0.00017 0.00000 -0.02562 -0.02531 1.10834 D27 3.08002 0.00082 0.00000 -0.07427 -0.07540 3.00461 D28 -1.81061 -0.00330 0.00000 -0.34431 -0.35059 -2.16120 D29 2.24474 0.00019 0.00000 -0.28361 -0.27412 1.97061 D30 0.22980 -0.00092 0.00000 -0.36598 -0.36919 -0.13939 D31 2.41000 0.00091 0.00000 0.10612 0.10604 2.51605 D32 -1.73859 -0.00093 0.00000 0.09589 0.09594 -1.64265 D33 0.37441 -0.00089 0.00000 0.10551 0.10552 0.47993 D34 1.05667 0.00058 0.00000 -0.00077 -0.00079 1.05588 D35 -3.12444 0.00066 0.00000 0.00305 0.00303 -3.12140 D36 -1.02019 0.00082 0.00000 0.00394 0.00392 -1.01627 D37 -3.04711 -0.00061 0.00000 -0.01717 -0.01719 -3.06431 D38 -0.94504 -0.00053 0.00000 -0.01335 -0.01337 -0.95841 D39 1.15921 -0.00036 0.00000 -0.01245 -0.01248 1.14672 D40 -1.11677 -0.00027 0.00000 -0.00641 -0.00637 -1.12314 D41 0.98530 -0.00019 0.00000 -0.00259 -0.00254 0.98276 D42 3.08955 -0.00003 0.00000 -0.00170 -0.00166 3.08789 Item Value Threshold Converged? Maximum Force 0.015099 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.973989 0.001800 NO RMS Displacement 0.319009 0.001200 NO Predicted change in Energy=-3.220954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172619 0.124436 0.132910 2 6 0 0.045725 -0.033551 1.624249 3 6 0 1.262072 0.063921 2.383961 4 1 0 1.135404 0.065619 3.469261 5 1 0 2.040289 -0.645874 2.082635 6 1 0 -0.810939 0.489740 2.047553 7 6 0 -1.124085 0.121677 -0.673194 8 1 0 -1.629992 -0.845973 -0.604578 9 1 0 -1.816809 0.891564 -0.310482 10 1 0 -0.922154 0.328988 -1.730258 11 1 0 0.683971 1.101030 0.061925 12 1 0 0.884443 -0.613138 -0.259325 13 1 0 1.713553 1.162203 1.945754 14 8 0 2.154720 2.254196 1.154381 15 6 0 3.396703 1.882004 0.679140 16 1 0 3.566055 2.256735 -0.357227 17 6 0 4.571860 2.378219 1.548109 18 1 0 4.496628 1.970713 2.565720 19 1 0 5.546217 2.083047 1.132260 20 1 0 4.554522 3.472475 1.631101 21 1 0 3.508609 0.773232 0.590909 22 17 0 -0.923067 -2.036314 1.927203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505043 0.000000 3 C 2.501560 1.437415 0.000000 4 H 3.472989 2.145065 1.092668 0.000000 5 H 2.807667 2.136198 1.095549 1.802157 0.000000 6 H 2.183275 1.089446 2.142864 2.447322 3.069259 7 C 1.526844 2.582789 3.878567 4.718937 4.265793 8 H 2.176002 2.904432 4.257147 5.007452 4.553253 9 H 2.177821 2.840432 4.174269 4.866642 4.792486 10 H 2.170659 3.510120 4.665608 5.598026 4.925908 11 H 1.104652 2.033590 2.607997 3.589680 2.995754 12 H 1.097524 2.141780 2.754628 3.798164 2.611863 13 H 2.595735 2.077219 1.265734 1.964134 1.842454 14 O 3.083506 3.146811 2.665707 3.344779 3.047156 15 C 3.712429 3.973869 3.281538 4.024612 3.193717 16 H 4.037616 4.643746 4.198915 5.034984 4.087301 17 C 5.141561 5.129164 4.124236 4.565980 3.979914 18 H 5.293804 4.971316 3.759155 3.967820 3.621258 19 H 5.806067 5.914174 4.898728 5.383945 4.543321 20 H 5.714457 5.711525 4.798466 5.164869 4.846242 21 H 3.429217 3.702736 2.960589 3.797068 2.528848 22 Cl 3.014773 2.245306 3.065036 3.321651 3.277035 6 7 8 9 10 6 H 0.000000 7 C 2.763331 0.000000 8 H 3.080385 1.094073 0.000000 9 H 2.594912 1.097338 1.772124 0.000000 10 H 3.782864 1.095964 1.774464 1.769932 0.000000 11 H 2.559521 2.183713 3.096687 2.537019 2.527371 12 H 3.067955 2.178400 2.548685 3.092492 2.512974 13 H 2.614503 3.999221 4.660070 4.198488 4.599376 14 O 3.564575 4.317202 5.198945 4.446980 4.636240 15 C 4.638448 5.036376 5.861523 5.398243 5.183588 16 H 5.297482 5.162918 6.056969 5.553476 5.073997 17 C 5.726283 6.516898 7.313853 6.817595 6.717978 18 H 5.534623 6.745511 7.451173 7.021153 7.107312 19 H 6.617388 7.183284 7.943157 7.597058 7.287699 20 H 6.152911 6.984569 7.867367 7.143158 7.153616 21 H 4.567348 4.846064 5.518716 5.402461 5.021636 22 Cl 2.531404 3.385173 2.885579 3.791896 4.355648 11 12 13 14 15 11 H 0.000000 12 H 1.755496 0.000000 13 H 2.147695 2.949853 0.000000 14 O 2.164799 3.440026 1.418926 0.000000 15 C 2.889600 3.663046 2.226077 1.380907 0.000000 16 H 3.133329 3.928969 3.151744 2.068050 1.114971 17 C 4.353807 5.080559 3.131571 2.452136 1.543480 18 H 4.643457 5.263559 2.963707 2.748959 2.185609 19 H 5.074585 5.562200 4.024804 3.395885 2.205935 20 H 4.802836 5.808221 3.675252 2.733225 2.185491 21 H 2.892378 3.087258 2.282352 2.084172 1.117893 22 Cl 3.988077 3.173866 4.145192 5.336525 5.964167 16 17 18 19 20 16 H 0.000000 17 C 2.157941 0.000000 18 H 3.080811 1.098750 0.000000 19 H 2.483905 1.099740 1.780186 0.000000 20 H 2.531509 1.097536 1.769790 1.778430 0.000000 21 H 1.761546 2.150051 2.511976 2.482041 3.076012 22 Cl 6.618240 7.058756 6.770308 7.710558 7.774215 21 22 21 H 0.000000 22 Cl 5.414700 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 0.762376 1.077801 0.240559 2 6 0 0.962835 -0.226645 -0.482899 3 6 0 -0.064499 -1.217457 -0.312494 4 1 0 0.038455 -2.108381 -0.936656 5 1 0 -0.258527 -1.491411 0.730354 6 1 0 1.332190 -0.109111 -1.501062 7 6 0 1.796629 2.172147 -0.012387 8 1 0 2.783697 1.875453 0.354580 9 1 0 1.886383 2.391363 -1.083854 10 1 0 1.507726 3.100812 0.492840 11 1 0 -0.234434 1.378486 -0.128513 12 1 0 0.637827 0.891167 1.314902 13 1 0 -1.087853 -0.533358 -0.607177 14 8 0 -2.100131 0.454364 -0.721409 15 6 0 -2.868166 0.323105 0.418677 16 1 0 -3.231917 1.312576 0.781709 17 6 0 -4.102654 -0.585667 0.238388 18 1 0 -3.794306 -1.601759 -0.043981 19 1 0 -4.703389 -0.653039 1.157087 20 1 0 -4.748082 -0.204311 -0.563220 21 1 0 -2.289467 -0.089145 1.281719 22 17 0 2.943743 -1.003174 0.234322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6022417 0.5932454 0.5113134 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.2764787361 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.24D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.005547 0.006663 -0.016117 Ang= -2.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8772300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 269. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1277 430. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 270. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1354 808. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -772.561184181 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364621. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.00D+02 1.13D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.45D+01 1.06D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.46D-01 9.74D-02. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 9.75D-04 3.26D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.03D-07 8.26D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 4.76D-10 2.81D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 2.88D-13 5.65D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.70D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 130.35 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002376243 -0.001879997 -0.000344783 2 6 -0.001263667 0.000381281 -0.001426696 3 6 0.002249751 -0.000036996 0.000829581 4 1 -0.000131108 0.000388579 0.000101645 5 1 -0.000248917 -0.000371504 -0.000471562 6 1 -0.000237640 -0.000433813 0.000195249 7 6 -0.000237882 -0.000570210 0.000279190 8 1 -0.000458098 -0.000060117 -0.000240054 9 1 -0.000109630 -0.000067860 0.000040950 10 1 0.000018490 0.000185956 -0.000082229 11 1 0.000138574 -0.000627961 -0.000947548 12 1 -0.000221692 -0.000619481 0.000019251 13 1 -0.002532257 0.000447515 0.000297257 14 8 0.006311989 0.002339016 0.003006652 15 6 0.000113300 0.000318717 -0.000851168 16 1 0.000479424 0.000170061 0.000062111 17 6 -0.001243763 0.000156451 -0.000044384 18 1 0.000025592 -0.000082369 -0.000386594 19 1 -0.000026384 -0.000113520 0.000062094 20 1 -0.000351300 0.000393634 -0.000061145 21 1 0.000189661 0.000177054 -0.000023293 22 17 -0.000088200 -0.000094433 -0.000014523 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311989 RMS 0.001144928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013567739 RMS 0.002595714 Search for a saddle point. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03517 0.00056 0.00195 0.00261 0.00322 Eigenvalues --- 0.00381 0.00873 0.01325 0.02923 0.03085 Eigenvalues --- 0.03502 0.03725 0.04214 0.04519 0.04596 Eigenvalues --- 0.04680 0.04714 0.04843 0.05294 0.06173 Eigenvalues --- 0.06258 0.07305 0.08132 0.08336 0.08860 Eigenvalues --- 0.10039 0.10491 0.10618 0.11252 0.12188 Eigenvalues --- 0.12301 0.12438 0.12739 0.13146 0.14347 Eigenvalues --- 0.15125 0.16191 0.16457 0.19602 0.21606 Eigenvalues --- 0.23506 0.26085 0.27622 0.27788 0.28256 Eigenvalues --- 0.30254 0.30728 0.32380 0.33020 0.33110 Eigenvalues --- 0.33436 0.33640 0.33934 0.33963 0.34063 Eigenvalues --- 0.34664 0.34815 0.35458 0.41170 0.42486 Eigenvectors required to have negative eigenvalues: R14 R7 R10 D20 R5 1 -0.69209 0.49596 0.38772 0.12593 -0.12065 A38 D22 A18 D26 A9 1 0.09391 -0.08257 -0.08142 0.08120 -0.07503 RFO step: Lambda0=9.148686402D-06 Lambda=-3.02523184D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15729215 RMS(Int)= 0.00424098 Iteration 2 RMS(Cart)= 0.00853282 RMS(Int)= 0.00017497 Iteration 3 RMS(Cart)= 0.00002584 RMS(Int)= 0.00017402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84412 0.00069 0.00000 0.00754 0.00755 2.85166 R2 2.88532 0.00067 0.00000 0.00253 0.00253 2.88784 R3 2.08749 -0.00043 0.00000 -0.00389 -0.00389 2.08360 R4 2.07402 0.00027 0.00000 0.00004 0.00004 2.07406 R5 2.71632 0.00559 0.00000 0.00743 0.00742 2.72374 R6 2.05875 0.00005 0.00000 0.00008 0.00008 2.05883 R7 4.24301 0.00012 0.00000 -0.03691 -0.03691 4.20610 R8 2.06484 0.00012 0.00000 0.00093 0.00093 2.06577 R9 2.07029 0.00019 0.00000 0.00051 0.00051 2.07080 R10 2.39189 0.00366 0.00000 -0.00724 -0.00725 2.38464 R11 2.06750 0.00025 0.00000 0.00001 0.00001 2.06750 R12 2.07367 0.00003 0.00000 -0.00018 -0.00018 2.07349 R13 2.07107 0.00012 0.00000 0.00009 0.00009 2.07117 R14 2.68138 0.00332 0.00000 0.00106 0.00106 2.68245 R15 2.60954 -0.00059 0.00000 -0.00590 -0.00590 2.60363 R16 2.10699 0.00007 0.00000 0.00230 0.00230 2.10929 R17 2.91675 -0.00134 0.00000 -0.00265 -0.00265 2.91411 R18 2.11251 -0.00016 0.00000 0.00106 0.00106 2.11357 R19 2.07634 -0.00033 0.00000 -0.00085 -0.00085 2.07549 R20 2.07821 -0.00002 0.00000 0.00058 0.00058 2.07879 R21 2.07404 0.00040 0.00000 0.00149 0.00149 2.07553 A1 2.03908 -0.00100 0.00000 -0.00523 -0.00524 2.03383 A2 1.76757 0.00107 0.00000 0.01993 0.01994 1.78751 A3 1.91587 0.00010 0.00000 -0.00414 -0.00418 1.91169 A4 1.93993 -0.00012 0.00000 -0.01121 -0.01119 1.92874 A5 1.94005 0.00026 0.00000 -0.00208 -0.00213 1.93792 A6 1.84516 -0.00019 0.00000 0.00532 0.00529 1.85045 A7 2.03225 0.00781 0.00000 0.00962 0.00960 2.04185 A8 1.98328 -0.00188 0.00000 0.00169 0.00167 1.98496 A9 1.83766 -0.00393 0.00000 -0.01539 -0.01537 1.82229 A10 2.01248 -0.00322 0.00000 -0.00373 -0.00376 2.00872 A11 1.93295 -0.00196 0.00000 -0.00052 -0.00048 1.93247 A12 1.60754 0.00112 0.00000 0.00504 0.00504 1.61258 A13 2.01194 -0.00438 0.00000 -0.01087 -0.01025 2.00169 A14 1.99522 -0.00207 0.00000 -0.00521 -0.00580 1.98942 A15 1.74944 0.01357 0.00000 0.02987 0.03002 1.77946 A16 1.93536 0.00242 0.00000 0.00310 0.00288 1.93824 A17 1.96479 -0.00652 0.00000 -0.03053 -0.03056 1.93422 A18 1.78603 -0.00231 0.00000 0.01720 0.01702 1.80305 A19 1.94035 0.00068 0.00000 0.00287 0.00287 1.94321 A20 1.93944 -0.00005 0.00000 -0.00152 -0.00152 1.93792 A21 1.93093 -0.00014 0.00000 -0.00102 -0.00102 1.92990 A22 1.88377 -0.00031 0.00000 -0.00051 -0.00051 1.88326 A23 1.88914 -0.00018 0.00000 0.00058 0.00058 1.88971 A24 1.87801 -0.00002 0.00000 -0.00043 -0.00044 1.87758 A25 1.83812 0.00502 0.00000 0.04171 0.04171 1.87984 A26 1.94541 0.00106 0.00000 0.00802 0.00795 1.95336 A27 1.98708 -0.00253 0.00000 -0.01334 -0.01334 1.97374 A28 1.96549 0.00098 0.00000 0.00658 0.00657 1.97206 A29 1.87508 -0.00001 0.00000 -0.00502 -0.00502 1.87006 A30 1.81809 -0.00012 0.00000 0.00101 0.00099 1.81908 A31 1.86198 0.00077 0.00000 0.00337 0.00340 1.86538 A32 1.92842 -0.00013 0.00000 -0.00338 -0.00339 1.92503 A33 1.95561 0.00009 0.00000 0.00663 0.00664 1.96225 A34 1.92951 -0.00043 0.00000 -0.00719 -0.00719 1.92232 A35 1.88739 -0.00002 0.00000 -0.00047 -0.00046 1.88693 A36 1.87408 0.00025 0.00000 0.00140 0.00137 1.87546 A37 1.88619 0.00026 0.00000 0.00307 0.00308 1.88927 A38 2.92209 0.01297 0.00000 0.06853 0.06854 2.99064 A39 3.23641 -0.00095 0.00000 0.00738 0.00764 3.24404 D1 -3.06805 -0.00077 0.00000 0.02592 0.02591 -3.04214 D2 -0.66611 0.00100 0.00000 0.03336 0.03339 -0.63272 D3 1.06659 -0.00029 0.00000 0.03221 0.03223 1.09882 D4 -0.95843 -0.00070 0.00000 0.02332 0.02329 -0.93514 D5 1.44351 0.00107 0.00000 0.03076 0.03077 1.47427 D6 -3.10698 -0.00022 0.00000 0.02961 0.02961 -3.07737 D7 0.98624 -0.00038 0.00000 0.03706 0.03704 1.02328 D8 -2.89500 0.00139 0.00000 0.04450 0.04451 -2.85049 D9 -1.16230 0.00010 0.00000 0.04335 0.04336 -1.11894 D10 -1.12737 0.00035 0.00000 0.00043 0.00042 -1.12695 D11 0.97117 0.00038 0.00000 0.00069 0.00068 0.97185 D12 3.05620 0.00023 0.00000 -0.00152 -0.00152 3.05468 D13 3.13986 -0.00029 0.00000 -0.01374 -0.01373 3.12613 D14 -1.04478 -0.00026 0.00000 -0.01348 -0.01347 -1.05825 D15 1.04025 -0.00041 0.00000 -0.01568 -0.01568 1.02457 D16 1.08970 -0.00014 0.00000 -0.01190 -0.01190 1.07781 D17 -3.09494 -0.00011 0.00000 -0.01164 -0.01164 -3.10658 D18 -1.00991 -0.00026 0.00000 -0.01384 -0.01384 -1.02375 D19 3.02008 0.00288 0.00000 0.04600 0.04607 3.06615 D20 -0.98991 0.00006 0.00000 0.03461 0.03463 -0.95528 D21 0.90636 0.00399 0.00000 0.06866 0.06856 0.97492 D22 0.63042 0.00041 0.00000 0.03603 0.03611 0.66653 D23 2.90362 -0.00241 0.00000 0.02464 0.02467 2.92829 D24 -1.48330 0.00152 0.00000 0.05869 0.05860 -1.42470 D25 -1.16485 0.00177 0.00000 0.03208 0.03215 -1.13271 D26 1.10834 -0.00105 0.00000 0.02068 0.02071 1.12905 D27 3.00461 0.00289 0.00000 0.05473 0.05464 3.05925 D28 -2.16120 -0.00043 0.00000 -0.11410 -0.11527 -2.27647 D29 1.97061 -0.00297 0.00000 -0.12026 -0.11949 1.85112 D30 -0.13939 0.00173 0.00000 -0.10169 -0.10130 -0.24068 D31 2.51605 0.00054 0.00000 -0.07636 -0.07630 2.43974 D32 -1.64265 -0.00051 0.00000 -0.08667 -0.08668 -1.72933 D33 0.47993 -0.00065 0.00000 -0.08722 -0.08726 0.39267 D34 1.05588 0.00021 0.00000 0.00896 0.00895 1.06483 D35 -3.12140 0.00015 0.00000 0.01049 0.01048 -3.11092 D36 -1.01627 0.00024 0.00000 0.01390 0.01387 -1.00240 D37 -3.06431 -0.00014 0.00000 0.00651 0.00654 -3.05776 D38 -0.95841 -0.00019 0.00000 0.00805 0.00807 -0.95033 D39 1.14672 -0.00010 0.00000 0.01145 0.01146 1.15819 D40 -1.12314 0.00007 0.00000 0.00697 0.00697 -1.11617 D41 0.98276 0.00001 0.00000 0.00850 0.00850 0.99126 D42 3.08789 0.00011 0.00000 0.01191 0.01189 3.09978 Item Value Threshold Converged? Maximum Force 0.013568 0.000450 NO RMS Force 0.002596 0.000300 NO Maximum Displacement 0.431978 0.001800 NO RMS Displacement 0.154867 0.001200 NO Predicted change in Energy=-1.660087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068187 0.032899 0.069593 2 6 0 0.025069 -0.045257 1.575987 3 6 0 1.285768 0.025705 2.271021 4 1 0 1.205962 0.040295 3.361164 5 1 0 2.019436 -0.717889 1.939938 6 1 0 -0.781809 0.535103 2.022204 7 6 0 -1.278836 0.092320 -0.649667 8 1 0 -1.851141 -0.827996 -0.499712 9 1 0 -1.884845 0.930011 -0.282291 10 1 0 -1.134434 0.235563 -1.726642 11 1 0 0.639714 0.959787 -0.103452 12 1 0 0.688514 -0.783188 -0.322576 13 1 0 1.760275 1.113200 1.841385 14 8 0 2.280712 2.225190 1.128944 15 6 0 3.559011 1.904467 0.727230 16 1 0 3.773412 2.264729 -0.307236 17 6 0 4.647549 2.492046 1.648014 18 1 0 4.535841 2.100405 2.668018 19 1 0 5.664007 2.255454 1.300245 20 1 0 4.548070 3.584530 1.701835 21 1 0 3.737202 0.801462 0.676593 22 17 0 -1.001320 -1.973887 2.001409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509036 0.000000 3 C 2.515719 1.441343 0.000000 4 H 3.482675 2.142121 1.093157 0.000000 5 H 2.805217 2.135976 1.095818 1.804568 0.000000 6 H 2.188011 1.089486 2.143892 2.447220 3.069810 7 C 1.528181 2.583144 3.887422 4.718442 4.270959 8 H 2.179236 2.905404 4.271530 5.000617 4.576613 9 H 2.177835 2.837625 4.170127 4.859984 4.785111 10 H 2.171136 3.511505 4.677898 5.603691 4.929481 11 H 1.102592 2.051443 2.632114 3.629004 2.982227 12 H 1.097543 2.142251 2.781684 3.809963 2.625754 13 H 2.677584 2.103187 1.261899 1.941164 1.851962 14 O 3.289928 3.231517 2.670579 3.303281 3.063934 15 C 4.015109 4.124385 3.328764 3.993693 3.273790 16 H 4.341861 4.788803 4.224809 4.999707 4.125801 17 C 5.432253 5.273558 4.215750 4.559659 4.158832 18 H 5.566536 5.113067 3.876204 3.976506 3.847749 19 H 6.145522 6.096467 5.008309 5.387808 4.746880 20 H 5.945389 5.800753 4.861258 5.146326 4.996148 21 H 3.797473 3.912259 3.025479 3.767422 2.618241 22 Cl 2.983781 2.225774 3.049890 3.282979 3.272045 6 7 8 9 10 6 H 0.000000 7 C 2.753540 0.000000 8 H 3.059667 1.094076 0.000000 9 H 2.585214 1.097241 1.771721 0.000000 10 H 3.777289 1.096014 1.774876 1.769611 0.000000 11 H 2.592199 2.175243 3.091528 2.531060 2.511343 12 H 3.065572 2.178065 2.546219 3.091739 2.516426 13 H 2.613251 4.060015 4.721366 4.222612 4.677649 14 O 3.610172 4.514750 5.389496 4.584859 4.876085 15 C 4.732318 5.346446 6.183970 5.621767 5.552941 16 H 5.400735 5.510157 6.421650 5.813602 5.497198 17 C 5.783388 6.794120 7.607127 6.988434 7.064797 18 H 5.580739 6.989271 7.707372 7.162356 7.412334 19 H 6.710393 7.528902 8.320153 7.826006 7.711083 20 H 6.148924 7.188736 8.078806 7.236410 7.433767 21 H 4.722613 5.236648 5.938720 5.704681 5.461558 22 Cl 2.518660 3.372600 2.879386 3.798489 4.335638 11 12 13 14 15 11 H 0.000000 12 H 1.757373 0.000000 13 H 2.249797 3.070454 0.000000 14 O 2.411000 3.700317 1.419489 0.000000 15 C 3.178797 4.070054 2.258959 1.377783 0.000000 16 H 3.400657 4.336661 3.161537 2.071794 1.116189 17 C 4.634458 5.503122 3.205459 2.437738 1.542079 18 H 4.915472 5.662216 3.059684 2.733117 2.181570 19 H 5.375187 6.051646 4.103255 3.387764 2.209648 20 H 5.042181 6.170201 3.728103 2.704982 2.179611 21 H 3.198120 3.578261 2.315634 2.086381 1.118453 22 Cl 3.966091 3.110338 4.145131 5.400479 6.120603 16 17 18 19 20 16 H 0.000000 17 C 2.153786 0.000000 18 H 3.075783 1.098303 0.000000 19 H 2.481618 1.100047 1.779776 0.000000 20 H 2.525537 1.098323 1.770956 1.781300 0.000000 21 H 1.763627 2.151852 2.508157 2.493113 3.074751 22 Cl 6.789239 7.209658 6.906835 7.924994 7.860119 21 22 21 H 0.000000 22 Cl 5.649007 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 0.922475 1.111202 0.301941 2 6 0 0.987777 -0.205419 -0.432521 3 6 0 -0.084059 -1.139799 -0.196783 4 1 0 -0.038900 -2.048729 -0.802423 5 1 0 -0.241972 -1.378954 0.860896 6 1 0 1.299267 -0.112404 -1.472378 7 6 0 1.988487 2.146043 -0.055912 8 1 0 2.988946 1.798002 0.217857 9 1 0 1.987458 2.356286 -1.132822 10 1 0 1.798591 3.090936 0.465971 11 1 0 -0.080955 1.482091 0.034961 12 1 0 0.899519 0.927181 1.383703 13 1 0 -1.099915 -0.452719 -0.494015 14 8 0 -2.164478 0.474667 -0.641018 15 6 0 -3.010699 0.315166 0.434508 16 1 0 -3.384581 1.293967 0.819266 17 6 0 -4.246781 -0.547357 0.108681 18 1 0 -3.937784 -1.556647 -0.194836 19 1 0 -4.930142 -0.642081 0.965507 20 1 0 -4.804565 -0.107665 -0.729091 21 1 0 -2.510694 -0.154513 1.317872 22 17 0 2.942845 -1.080654 0.172247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6346373 0.5626946 0.4859618 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 439.0399756522 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.31D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999933 -0.004904 0.000025 0.010533 Ang= -1.33 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1701. Iteration 1 A*A^-1 deviation from orthogonality is 1.19D-15 for 1733 1639. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1701. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1351 316. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -772.563150331 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364628. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.08D+02 1.17D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.47D+01 1.09D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.48D-01 9.78D-02. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 9.85D-04 3.30D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.26D-07 8.20D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 4.89D-10 2.92D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.01D-13 6.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 132.15 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705826 -0.000844785 0.000304197 2 6 -0.000324275 0.000007592 -0.000487236 3 6 0.000225041 0.000489132 -0.000235524 4 1 0.000081610 -0.000214667 0.000030468 5 1 -0.000095405 -0.000082950 -0.000073353 6 1 -0.000088103 -0.000020958 -0.000060915 7 6 -0.000053511 0.000031049 0.000132005 8 1 0.000112141 -0.000018282 -0.000006632 9 1 -0.000044419 -0.000025824 0.000026537 10 1 0.000000393 0.000026843 0.000002444 11 1 -0.000006348 -0.000268721 -0.000303417 12 1 -0.000178737 -0.000106453 0.000006709 13 1 -0.000444352 -0.000405006 -0.000192696 14 8 0.001199946 0.001069027 0.000544369 15 6 0.000505911 0.000618032 0.000343473 16 1 -0.000032620 -0.000128832 -0.000108496 17 6 -0.000014885 0.000110689 -0.000010634 18 1 0.000134476 0.000053985 -0.000059606 19 1 -0.000028988 0.000033495 -0.000054076 20 1 0.000040983 -0.000268628 0.000006984 21 1 -0.000135447 0.000023493 0.000044276 22 17 -0.000147585 -0.000078230 0.000151121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199946 RMS 0.000315645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004532251 RMS 0.000825801 Search for a saddle point. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03393 0.00211 0.00231 0.00336 0.00388 Eigenvalues --- 0.00523 0.00976 0.01443 0.02931 0.03239 Eigenvalues --- 0.03494 0.03953 0.04084 0.04530 0.04615 Eigenvalues --- 0.04690 0.04720 0.04870 0.05301 0.05505 Eigenvalues --- 0.06346 0.06881 0.07860 0.08022 0.08481 Eigenvalues --- 0.09105 0.10587 0.10668 0.11503 0.12190 Eigenvalues --- 0.12238 0.12567 0.12995 0.13053 0.14397 Eigenvalues --- 0.15543 0.16248 0.16389 0.19219 0.21987 Eigenvalues --- 0.23534 0.24675 0.26152 0.27430 0.28080 Eigenvalues --- 0.29168 0.31335 0.32560 0.33050 0.33070 Eigenvalues --- 0.33460 0.33699 0.33884 0.33915 0.34159 Eigenvalues --- 0.34532 0.34869 0.35412 0.40185 0.41728 Eigenvectors required to have negative eigenvalues: R14 R7 R10 D20 R5 1 -0.68259 0.51636 0.37840 0.12460 -0.12390 D22 D26 A38 A18 D2 1 -0.09403 0.08245 0.07822 -0.07516 0.07436 RFO step: Lambda0=3.076098964D-07 Lambda=-5.20989676D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06350940 RMS(Int)= 0.00080752 Iteration 2 RMS(Cart)= 0.00159373 RMS(Int)= 0.00004900 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00004899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85166 -0.00019 0.00000 -0.00031 -0.00031 2.85136 R2 2.88784 -0.00009 0.00000 -0.00015 -0.00015 2.88769 R3 2.08360 -0.00018 0.00000 0.00011 0.00011 2.08371 R4 2.07406 -0.00002 0.00000 -0.00055 -0.00055 2.07351 R5 2.72374 0.00141 0.00000 0.00001 0.00001 2.72375 R6 2.05883 0.00002 0.00000 -0.00020 -0.00020 2.05864 R7 4.20610 0.00017 0.00000 0.00287 0.00287 4.20897 R8 2.06577 0.00002 0.00000 0.00023 0.00023 2.06600 R9 2.07080 0.00002 0.00000 0.00022 0.00022 2.07101 R10 2.38464 0.00125 0.00000 -0.00243 -0.00243 2.38221 R11 2.06750 -0.00004 0.00000 -0.00025 -0.00025 2.06725 R12 2.07349 0.00001 0.00000 -0.00025 -0.00025 2.07324 R13 2.07117 0.00001 0.00000 -0.00014 -0.00014 2.07102 R14 2.68245 0.00143 0.00000 0.00455 0.00455 2.68700 R15 2.60363 0.00023 0.00000 -0.00063 -0.00063 2.60300 R16 2.10929 0.00005 0.00000 0.00113 0.00113 2.11043 R17 2.91411 0.00001 0.00000 -0.00000 -0.00000 2.91410 R18 2.11357 -0.00005 0.00000 -0.00000 -0.00000 2.11357 R19 2.07549 -0.00008 0.00000 -0.00019 -0.00019 2.07530 R20 2.07879 -0.00003 0.00000 -0.00008 -0.00008 2.07871 R21 2.07553 -0.00026 0.00000 -0.00069 -0.00069 2.07484 A1 2.03383 -0.00035 0.00000 -0.00178 -0.00178 2.03205 A2 1.78751 0.00034 0.00000 0.00589 0.00589 1.79339 A3 1.91169 0.00010 0.00000 -0.00056 -0.00056 1.91113 A4 1.92874 -0.00002 0.00000 -0.00232 -0.00232 1.92642 A5 1.93792 0.00003 0.00000 -0.00169 -0.00169 1.93623 A6 1.85045 -0.00007 0.00000 0.00126 0.00125 1.85170 A7 2.04185 0.00205 0.00000 0.00068 0.00067 2.04252 A8 1.98496 -0.00050 0.00000 0.00244 0.00243 1.98738 A9 1.82229 -0.00102 0.00000 -0.00518 -0.00518 1.81711 A10 2.00872 -0.00080 0.00000 0.00244 0.00243 2.01115 A11 1.93247 -0.00054 0.00000 0.00034 0.00033 1.93280 A12 1.61258 0.00025 0.00000 -0.00270 -0.00269 1.60989 A13 2.00169 -0.00127 0.00000 -0.00125 -0.00109 2.00061 A14 1.98942 -0.00075 0.00000 -0.00309 -0.00327 1.98616 A15 1.77946 0.00453 0.00000 0.01374 0.01376 1.79322 A16 1.93824 0.00061 0.00000 -0.00163 -0.00165 1.93659 A17 1.93422 -0.00211 0.00000 -0.01440 -0.01442 1.91981 A18 1.80305 -0.00077 0.00000 0.00799 0.00796 1.81100 A19 1.94321 -0.00014 0.00000 -0.00305 -0.00305 1.94016 A20 1.93792 0.00007 0.00000 0.00082 0.00082 1.93874 A21 1.92990 0.00000 0.00000 0.00041 0.00041 1.93031 A22 1.88326 0.00004 0.00000 0.00091 0.00091 1.88417 A23 1.88971 0.00004 0.00000 0.00024 0.00024 1.88995 A24 1.87758 -0.00001 0.00000 0.00080 0.00080 1.87837 A25 1.87984 0.00089 0.00000 0.00714 0.00714 1.88697 A26 1.95336 -0.00018 0.00000 0.00172 0.00172 1.95508 A27 1.97374 0.00052 0.00000 0.00283 0.00283 1.97657 A28 1.97206 -0.00026 0.00000 -0.00180 -0.00180 1.97026 A29 1.87006 -0.00009 0.00000 -0.00123 -0.00123 1.86883 A30 1.81908 0.00000 0.00000 -0.00110 -0.00110 1.81798 A31 1.86538 -0.00001 0.00000 -0.00081 -0.00081 1.86457 A32 1.92503 0.00018 0.00000 0.00195 0.00195 1.92698 A33 1.96225 -0.00008 0.00000 -0.00168 -0.00168 1.96057 A34 1.92232 0.00002 0.00000 0.00030 0.00030 1.92262 A35 1.88693 -0.00005 0.00000 -0.00006 -0.00006 1.88687 A36 1.87546 -0.00007 0.00000 -0.00002 -0.00002 1.87544 A37 1.88927 -0.00001 0.00000 -0.00047 -0.00047 1.88879 A38 2.99064 0.00439 0.00000 0.03529 0.03528 3.02592 A39 3.24404 -0.00082 0.00000 -0.00700 -0.00693 3.23711 D1 -3.04214 -0.00027 0.00000 0.01261 0.01261 -3.02953 D2 -0.63272 0.00029 0.00000 0.02053 0.02054 -0.61219 D3 1.09882 -0.00008 0.00000 0.01574 0.01574 1.11456 D4 -0.93514 -0.00024 0.00000 0.01292 0.01291 -0.92223 D5 1.47427 0.00032 0.00000 0.02085 0.02085 1.49512 D6 -3.07737 -0.00006 0.00000 0.01605 0.01605 -3.06132 D7 1.02328 -0.00012 0.00000 0.01690 0.01690 1.04019 D8 -2.85049 0.00044 0.00000 0.02483 0.02484 -2.82565 D9 -1.11894 0.00007 0.00000 0.02004 0.02003 -1.09891 D10 -1.12695 0.00006 0.00000 -0.00735 -0.00735 -1.13430 D11 0.97185 0.00006 0.00000 -0.00770 -0.00771 0.96415 D12 3.05468 0.00010 0.00000 -0.00591 -0.00591 3.04877 D13 3.12613 -0.00014 0.00000 -0.01210 -0.01210 3.11403 D14 -1.05825 -0.00013 0.00000 -0.01245 -0.01245 -1.07071 D15 1.02457 -0.00009 0.00000 -0.01066 -0.01065 1.01392 D16 1.07781 -0.00006 0.00000 -0.01116 -0.01115 1.06665 D17 -3.10658 -0.00006 0.00000 -0.01151 -0.01151 -3.11808 D18 -1.02375 -0.00002 0.00000 -0.00971 -0.00971 -1.03346 D19 3.06615 0.00107 0.00000 0.03634 0.03636 3.10251 D20 -0.95528 0.00001 0.00000 0.02978 0.02980 -0.92548 D21 0.97492 0.00133 0.00000 0.04548 0.04544 1.02037 D22 0.66653 0.00036 0.00000 0.02831 0.02834 0.69487 D23 2.92829 -0.00070 0.00000 0.02176 0.02177 2.95006 D24 -1.42470 0.00061 0.00000 0.03746 0.03742 -1.38728 D25 -1.13271 0.00076 0.00000 0.03018 0.03020 -1.10250 D26 1.12905 -0.00030 0.00000 0.02363 0.02364 1.15269 D27 3.05925 0.00102 0.00000 0.03932 0.03928 3.09854 D28 -2.27647 -0.00036 0.00000 -0.03933 -0.03967 -2.31615 D29 1.85112 -0.00092 0.00000 -0.04148 -0.04130 1.80983 D30 -0.24068 0.00061 0.00000 -0.03100 -0.03085 -0.27154 D31 2.43974 -0.00028 0.00000 -0.06039 -0.06039 2.37935 D32 -1.72933 -0.00016 0.00000 -0.05866 -0.05866 -1.78799 D33 0.39267 0.00002 0.00000 -0.05895 -0.05895 0.33372 D34 1.06483 0.00002 0.00000 0.00741 0.00741 1.07224 D35 -3.11092 0.00003 0.00000 0.00756 0.00756 -3.10336 D36 -1.00240 -0.00002 0.00000 0.00604 0.00604 -0.99636 D37 -3.05776 0.00007 0.00000 0.01057 0.01057 -3.04720 D38 -0.95033 0.00008 0.00000 0.01072 0.01072 -0.93961 D39 1.15819 0.00003 0.00000 0.00920 0.00920 1.16739 D40 -1.11617 0.00002 0.00000 0.00840 0.00840 -1.10776 D41 0.99126 0.00003 0.00000 0.00856 0.00856 0.99982 D42 3.09978 -0.00002 0.00000 0.00704 0.00704 3.10682 Item Value Threshold Converged? Maximum Force 0.004532 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.163427 0.001800 NO RMS Displacement 0.063125 0.001200 NO Predicted change in Energy=-2.684942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026419 -0.011778 0.043864 2 6 0 0.016477 -0.048798 1.552251 3 6 0 1.293999 0.007772 2.217249 4 1 0 1.239213 0.017170 3.309115 5 1 0 2.008583 -0.745763 1.867078 6 1 0 -0.768830 0.556981 2.002894 7 6 0 -1.335384 0.080711 -0.643179 8 1 0 -1.932622 -0.817041 -0.458641 9 1 0 -1.903392 0.945637 -0.278591 10 1 0 -1.213797 0.196217 -1.726210 11 1 0 0.627941 0.886389 -0.173632 12 1 0 0.602032 -0.863580 -0.339626 13 1 0 1.776541 1.095236 1.800454 14 8 0 2.325700 2.230303 1.143310 15 6 0 3.613379 1.923354 0.762478 16 1 0 3.836562 2.268944 -0.275778 17 6 0 4.684310 2.539897 1.684966 18 1 0 4.573948 2.157785 2.708615 19 1 0 5.706692 2.317569 1.345380 20 1 0 4.565794 3.630666 1.726039 21 1 0 3.807208 0.822247 0.731987 22 17 0 -1.044428 -1.944971 2.041982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508873 0.000000 3 C 2.516096 1.441348 0.000000 4 H 3.483327 2.141496 1.093280 0.000000 5 H 2.791383 2.133861 1.095932 1.803738 0.000000 6 H 2.189453 1.089383 2.145423 2.455574 3.070768 7 C 1.528100 2.581513 3.886003 4.717331 4.262225 8 H 2.176879 2.903941 4.272211 4.995241 4.576806 9 H 2.178254 2.833157 4.163186 4.858976 4.771612 10 H 2.171304 3.510258 4.677116 5.603910 4.917599 11 H 1.102650 2.055999 2.632853 3.641253 2.955434 12 H 1.097252 2.141481 2.788491 3.807234 2.619505 13 H 2.715514 2.113822 1.260612 1.930545 1.856761 14 O 3.394466 3.270175 2.675332 3.281635 3.079184 15 C 4.138529 4.177419 3.341458 3.969328 3.304496 16 H 4.452084 4.827697 4.218140 4.966706 4.125747 17 C 5.558795 5.339252 4.264879 4.568447 4.241254 18 H 5.699818 5.193913 3.952476 4.007904 3.964830 19 H 6.275771 6.166119 5.056400 5.395041 4.830339 20 H 6.058303 5.853626 4.906250 5.160390 5.070734 21 H 3.932362 3.975071 3.030774 3.726169 2.642373 22 Cl 2.979333 2.227293 3.051584 3.266594 3.284749 6 7 8 9 10 6 H 0.000000 7 C 2.747639 0.000000 8 H 3.049837 1.093941 0.000000 9 H 2.577491 1.097111 1.772091 0.000000 10 H 3.772845 1.095938 1.774861 1.769963 0.000000 11 H 2.607057 2.173530 3.088590 2.534200 2.505760 12 H 3.063439 2.176559 2.537873 3.090977 2.518535 13 H 2.609524 4.084689 4.745336 4.229269 4.710384 14 O 3.621466 4.606064 5.475935 4.642994 4.989959 15 C 4.754931 5.464564 6.305476 5.698642 5.698965 16 H 5.415977 5.627821 6.545245 5.890519 5.648546 17 C 5.811176 6.906849 7.723203 7.056560 7.205319 18 H 5.621912 7.104151 7.824101 7.235236 7.550723 19 H 6.742728 7.651714 8.452183 7.901446 7.863076 20 H 6.162987 7.282807 8.172169 7.285485 7.557588 21 H 4.756648 5.374682 6.086913 5.800642 5.625401 22 Cl 2.517389 3.376113 2.883441 3.805062 4.337355 11 12 13 14 15 11 H 0.000000 12 H 1.758015 0.000000 13 H 2.293451 3.129916 0.000000 14 O 2.534330 3.839563 1.421898 0.000000 15 C 3.296125 4.248511 2.266528 1.377450 0.000000 16 H 3.495303 4.503217 3.151510 2.073163 1.116789 17 C 4.758425 5.687496 3.248923 2.439729 1.542077 18 H 5.049235 5.847781 3.127180 2.740449 2.182911 19 H 5.490846 6.246319 4.140927 3.388149 2.208424 20 H 5.162024 6.338503 3.770129 2.705293 2.179554 21 H 3.306358 3.776707 2.310790 2.084868 1.118452 22 Cl 3.965144 3.090679 4.154403 5.440432 6.188396 16 17 18 19 20 16 H 0.000000 17 C 2.153279 0.000000 18 H 3.076150 1.098201 0.000000 19 H 2.475460 1.100007 1.779621 0.000000 20 H 2.528505 1.097957 1.770565 1.780667 0.000000 21 H 1.763344 2.151231 2.505716 2.494048 3.074217 22 Cl 6.852237 7.284225 6.988788 8.014495 7.915942 21 22 21 H 0.000000 22 Cl 5.736895 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 0.989736 1.123572 0.334038 2 6 0 0.996365 -0.191476 -0.405761 3 6 0 -0.089220 -1.100366 -0.135747 4 1 0 -0.066474 -2.023750 -0.720644 5 1 0 -0.232116 -1.314522 0.929516 6 1 0 1.280789 -0.106181 -1.453894 7 6 0 2.058384 2.137648 -0.071831 8 1 0 3.061501 1.769446 0.162458 9 1 0 2.017091 2.344939 -1.148390 10 1 0 1.908852 3.087036 0.454840 11 1 0 -0.016617 1.519201 0.118244 12 1 0 1.017530 0.935970 1.414777 13 1 0 -1.104735 -0.419902 -0.443711 14 8 0 -2.198474 0.469344 -0.630174 15 6 0 -3.066594 0.308121 0.427060 16 1 0 -3.432595 1.286826 0.821265 17 6 0 -4.310786 -0.530298 0.070633 18 1 0 -4.015571 -1.543363 -0.233658 19 1 0 -5.011832 -0.617207 0.913839 20 1 0 -4.844505 -0.075111 -0.774032 21 1 0 -2.588544 -0.181670 1.311655 22 17 0 2.949865 -1.111745 0.139928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6437943 0.5490272 0.4751497 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 437.0423388723 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.32D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.001047 -0.000367 0.003630 Ang= -0.43 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9061932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1718. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1108 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1718. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1374 82. Error on total polarization charges = 0.01170 SCF Done: E(RB3LYP) = -772.563443150 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.15D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.56D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.69D-01 9.99D-02. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.04D-03 3.42D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.82D-07 8.20D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.21D-10 2.43D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.09D-13 5.76D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.82D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 133.21 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179054 -0.000103947 -0.000004481 2 6 -0.000005516 0.000016709 -0.000089362 3 6 0.000030124 0.000047800 0.000071388 4 1 0.000003909 -0.000063131 -0.000007777 5 1 0.000020887 0.000002133 0.000013790 6 1 0.000008728 0.000008031 -0.000017720 7 6 -0.000025096 -0.000012426 0.000042370 8 1 -0.000045696 -0.000032408 -0.000016617 9 1 -0.000012768 0.000004035 0.000018449 10 1 -0.000012657 0.000008338 0.000006332 11 1 -0.000116644 -0.000095204 -0.000107428 12 1 0.000003997 0.000013970 0.000003146 13 1 0.000005930 -0.000008529 -0.000115899 14 8 0.000287313 0.000082026 0.000188919 15 6 0.000020919 0.000129501 0.000076896 16 1 0.000012905 -0.000028909 -0.000035900 17 6 -0.000022976 -0.000004792 -0.000014302 18 1 0.000010764 -0.000010331 -0.000018865 19 1 0.000005822 -0.000007078 -0.000020699 20 1 0.000019331 0.000002638 -0.000012587 21 1 0.000004268 0.000014480 -0.000002322 22 17 -0.000014488 0.000037095 0.000042670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287313 RMS 0.000064641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001060714 RMS 0.000203982 Search for a saddle point. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03400 0.00204 0.00223 0.00287 0.00335 Eigenvalues --- 0.00482 0.00863 0.01442 0.02877 0.03208 Eigenvalues --- 0.03426 0.03872 0.04010 0.04524 0.04600 Eigenvalues --- 0.04636 0.04675 0.04731 0.04923 0.05259 Eigenvalues --- 0.05512 0.06375 0.07664 0.07795 0.08306 Eigenvalues --- 0.09071 0.10619 0.10644 0.11481 0.12128 Eigenvalues --- 0.12185 0.12238 0.12582 0.12952 0.13070 Eigenvalues --- 0.14920 0.16193 0.16366 0.18253 0.19074 Eigenvalues --- 0.21880 0.23580 0.26128 0.27379 0.27941 Eigenvalues --- 0.29255 0.31246 0.32484 0.33057 0.33114 Eigenvalues --- 0.33493 0.33745 0.33839 0.33961 0.34176 Eigenvalues --- 0.34505 0.34875 0.35376 0.39030 0.41461 Eigenvectors required to have negative eigenvalues: R14 R7 R10 D20 R5 1 -0.68335 0.51203 0.37519 0.12427 -0.12323 A38 D22 D26 A9 D8 1 0.09920 -0.09439 0.07911 -0.07788 0.07735 RFO step: Lambda0=3.934623227D-07 Lambda=-8.44664397D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05520432 RMS(Int)= 0.00048213 Iteration 2 RMS(Cart)= 0.00113895 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85136 0.00011 0.00000 0.00153 0.00153 2.85289 R2 2.88769 0.00005 0.00000 0.00068 0.00068 2.88838 R3 2.08371 -0.00012 0.00000 -0.00128 -0.00128 2.08243 R4 2.07351 -0.00000 0.00000 -0.00024 -0.00024 2.07327 R5 2.72375 0.00041 0.00000 0.00151 0.00151 2.72526 R6 2.05864 -0.00001 0.00000 0.00005 0.00005 2.05868 R7 4.20897 -0.00001 0.00000 -0.01097 -0.01097 4.19800 R8 2.06600 -0.00001 0.00000 0.00023 0.00023 2.06623 R9 2.07101 0.00001 0.00000 0.00017 0.00017 2.07118 R10 2.38221 0.00026 0.00000 -0.00182 -0.00182 2.38039 R11 2.06725 0.00005 0.00000 0.00007 0.00007 2.06732 R12 2.07324 0.00001 0.00000 -0.00005 -0.00005 2.07319 R13 2.07102 0.00000 0.00000 -0.00005 -0.00005 2.07098 R14 2.68700 0.00018 0.00000 0.00112 0.00112 2.68811 R15 2.60300 -0.00002 0.00000 -0.00108 -0.00108 2.60193 R16 2.11043 0.00002 0.00000 0.00078 0.00078 2.11121 R17 2.91410 -0.00002 0.00000 -0.00001 -0.00001 2.91409 R18 2.11357 -0.00002 0.00000 0.00049 0.00049 2.11406 R19 2.07530 -0.00001 0.00000 -0.00009 -0.00009 2.07521 R20 2.07871 0.00000 0.00000 0.00012 0.00012 2.07883 R21 2.07484 0.00001 0.00000 -0.00002 -0.00002 2.07482 A1 2.03205 -0.00011 0.00000 -0.00066 -0.00066 2.03140 A2 1.79339 0.00013 0.00000 0.00634 0.00634 1.79974 A3 1.91113 0.00003 0.00000 -0.00027 -0.00027 1.91086 A4 1.92642 -0.00004 0.00000 -0.00404 -0.00405 1.92237 A5 1.93623 0.00002 0.00000 -0.00018 -0.00018 1.93605 A6 1.85170 -0.00002 0.00000 -0.00088 -0.00089 1.85081 A7 2.04252 0.00078 0.00000 0.00412 0.00412 2.04664 A8 1.98738 -0.00027 0.00000 -0.00176 -0.00176 1.98563 A9 1.81711 -0.00030 0.00000 -0.00179 -0.00178 1.81533 A10 2.01115 -0.00028 0.00000 -0.00105 -0.00105 2.01010 A11 1.93280 -0.00024 0.00000 -0.00281 -0.00281 1.92999 A12 1.60989 0.00010 0.00000 0.00237 0.00237 1.61226 A13 2.00061 -0.00035 0.00000 -0.00356 -0.00351 1.99710 A14 1.98616 -0.00009 0.00000 -0.00111 -0.00120 1.98495 A15 1.79322 0.00106 0.00000 0.01129 0.01129 1.80450 A16 1.93659 0.00012 0.00000 -0.00207 -0.00208 1.93451 A17 1.91981 -0.00046 0.00000 -0.00855 -0.00855 1.91126 A18 1.81100 -0.00023 0.00000 0.00547 0.00545 1.81645 A19 1.94016 0.00004 0.00000 0.00066 0.00066 1.94082 A20 1.93874 -0.00000 0.00000 -0.00025 -0.00025 1.93849 A21 1.93031 -0.00001 0.00000 -0.00048 -0.00048 1.92983 A22 1.88417 -0.00001 0.00000 0.00016 0.00016 1.88432 A23 1.88995 -0.00002 0.00000 -0.00022 -0.00022 1.88973 A24 1.87837 -0.00000 0.00000 0.00013 0.00013 1.87850 A25 1.88697 0.00024 0.00000 0.00097 0.00097 1.88794 A26 1.95508 0.00001 0.00000 0.00086 0.00086 1.95594 A27 1.97657 0.00001 0.00000 0.00153 0.00153 1.97810 A28 1.97026 -0.00000 0.00000 0.00020 0.00020 1.97047 A29 1.86883 -0.00000 0.00000 -0.00099 -0.00099 1.86783 A30 1.81798 -0.00001 0.00000 -0.00106 -0.00107 1.81691 A31 1.86457 -0.00001 0.00000 -0.00086 -0.00086 1.86371 A32 1.92698 -0.00001 0.00000 0.00021 0.00021 1.92719 A33 1.96057 -0.00001 0.00000 -0.00055 -0.00055 1.96002 A34 1.92262 0.00002 0.00000 0.00025 0.00025 1.92287 A35 1.88687 0.00000 0.00000 -0.00010 -0.00010 1.88676 A36 1.87544 0.00000 0.00000 0.00038 0.00038 1.87581 A37 1.88879 -0.00001 0.00000 -0.00015 -0.00015 1.88864 A38 3.02592 0.00095 0.00000 0.02245 0.02244 3.04836 A39 3.23711 -0.00019 0.00000 -0.00278 -0.00275 3.23436 D1 -3.02953 -0.00011 0.00000 -0.00450 -0.00450 -3.03403 D2 -0.61219 0.00006 0.00000 -0.00336 -0.00336 -0.61555 D3 1.11456 -0.00005 0.00000 -0.00209 -0.00209 1.11247 D4 -0.92223 -0.00012 0.00000 -0.00540 -0.00540 -0.92762 D5 1.49512 0.00005 0.00000 -0.00426 -0.00426 1.49086 D6 -3.06132 -0.00007 0.00000 -0.00299 -0.00299 -3.06431 D7 1.04019 -0.00008 0.00000 -0.00348 -0.00348 1.03671 D8 -2.82565 0.00009 0.00000 -0.00234 -0.00234 -2.82799 D9 -1.09891 -0.00002 0.00000 -0.00108 -0.00107 -1.09998 D10 -1.13430 0.00002 0.00000 -0.00632 -0.00632 -1.14062 D11 0.96415 0.00003 0.00000 -0.00584 -0.00584 0.95831 D12 3.04877 0.00003 0.00000 -0.00616 -0.00616 3.04262 D13 3.11403 -0.00005 0.00000 -0.01112 -0.01112 3.10291 D14 -1.07071 -0.00004 0.00000 -0.01064 -0.01064 -1.08134 D15 1.01392 -0.00005 0.00000 -0.01096 -0.01095 1.00297 D16 1.06665 -0.00001 0.00000 -0.00740 -0.00740 1.05925 D17 -3.11808 0.00000 0.00000 -0.00692 -0.00692 -3.12501 D18 -1.03346 -0.00001 0.00000 -0.00724 -0.00724 -1.04070 D19 3.10251 0.00023 0.00000 0.01892 0.01893 3.12144 D20 -0.92548 -0.00001 0.00000 0.01150 0.01150 -0.91397 D21 1.02037 0.00028 0.00000 0.02379 0.02378 1.04415 D22 0.69487 0.00005 0.00000 0.01801 0.01802 0.71289 D23 2.95006 -0.00019 0.00000 0.01059 0.01060 2.96066 D24 -1.38728 0.00009 0.00000 0.02288 0.02288 -1.36440 D25 -1.10250 0.00020 0.00000 0.01726 0.01727 -1.08524 D26 1.15269 -0.00004 0.00000 0.00984 0.00984 1.16253 D27 3.09854 0.00025 0.00000 0.02213 0.02212 3.12066 D28 -2.31615 -0.00019 0.00000 -0.05376 -0.05390 -2.37005 D29 1.80983 -0.00022 0.00000 -0.05319 -0.05313 1.75670 D30 -0.27154 0.00014 0.00000 -0.04583 -0.04575 -0.31728 D31 2.37935 -0.00003 0.00000 -0.00856 -0.00856 2.37080 D32 -1.78799 -0.00002 0.00000 -0.00809 -0.00809 -1.79608 D33 0.33372 -0.00002 0.00000 -0.00792 -0.00792 0.32580 D34 1.07224 -0.00000 0.00000 0.00151 0.00151 1.07374 D35 -3.10336 -0.00001 0.00000 0.00115 0.00115 -3.10221 D36 -0.99636 -0.00001 0.00000 0.00076 0.00076 -0.99561 D37 -3.04720 0.00002 0.00000 0.00289 0.00289 -3.04431 D38 -0.93961 0.00001 0.00000 0.00253 0.00253 -0.93708 D39 1.16739 0.00001 0.00000 0.00214 0.00214 1.16953 D40 -1.10776 0.00000 0.00000 0.00085 0.00085 -1.10691 D41 0.99982 -0.00000 0.00000 0.00050 0.00050 1.00032 D42 3.10682 -0.00001 0.00000 0.00011 0.00011 3.10693 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.160444 0.001800 NO RMS Displacement 0.054867 0.001200 NO Predicted change in Energy=-4.257142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013056 -0.035009 0.021339 2 6 0 0.016728 -0.042319 1.530710 3 6 0 1.310279 0.009272 2.166201 4 1 0 1.276973 0.021715 3.259023 5 1 0 2.009367 -0.754180 1.806089 6 1 0 -0.749424 0.582737 1.988015 7 6 0 -1.392485 0.056955 -0.630516 8 1 0 -1.990758 -0.833896 -0.417818 9 1 0 -1.944678 0.930962 -0.263373 10 1 0 -1.298701 0.156334 -1.717877 11 1 0 0.588335 0.851704 -0.236371 12 1 0 0.543618 -0.900165 -0.359852 13 1 0 1.797809 1.092799 1.747870 14 8 0 2.364746 2.233836 1.115342 15 6 0 3.665744 1.935424 0.777476 16 1 0 3.920940 2.279596 -0.254301 17 6 0 4.703434 2.560804 1.731460 18 1 0 4.564672 2.179300 2.751821 19 1 0 5.737165 2.344822 1.423395 20 1 0 4.576589 3.650825 1.766900 21 1 0 3.868522 0.835457 0.755841 22 17 0 -1.049476 -1.912026 2.080632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509683 0.000000 3 C 2.520636 1.442146 0.000000 4 H 3.485683 2.139949 1.093401 0.000000 5 H 2.791546 2.133820 1.096021 1.802618 0.000000 6 H 2.188987 1.089409 2.145458 2.456927 3.071054 7 C 1.528463 2.581983 3.889580 4.717601 4.262344 8 H 2.177702 2.907466 4.276088 4.992925 4.577457 9 H 2.178377 2.830746 4.164983 4.859324 4.770413 10 H 2.171260 3.510433 4.681289 5.605511 4.918402 11 H 1.101973 2.061211 2.646365 3.657989 2.961391 12 H 1.097127 2.141901 2.792094 3.805776 2.619357 13 H 2.744465 2.123182 1.259650 1.924077 1.859967 14 O 3.463876 3.296453 2.676731 3.266817 3.087339 15 C 4.241216 4.218311 3.344672 3.940378 3.321987 16 H 4.572712 4.880618 4.222410 4.942877 4.135591 17 C 5.648720 5.364864 4.267648 4.530018 4.272317 18 H 5.771852 5.206774 3.955129 3.965021 4.003660 19 H 6.379216 6.199465 5.060027 5.353472 4.862792 20 H 6.139804 5.872601 4.908069 5.126825 5.098651 21 H 4.045225 4.025820 3.035836 3.693808 2.662033 22 Cl 2.972886 2.221488 3.044200 3.246587 3.282149 6 7 8 9 10 6 H 0.000000 7 C 2.747122 0.000000 8 H 3.055453 1.093978 0.000000 9 H 2.572672 1.097086 1.772203 0.000000 10 H 3.770565 1.095914 1.774726 1.770005 0.000000 11 H 2.609567 2.170397 3.086404 2.534396 2.497859 12 H 3.063240 2.176657 2.535905 3.090947 2.520826 13 H 2.608876 4.111893 4.770283 4.251764 4.740964 14 O 3.631218 4.680129 5.543643 4.708446 5.075824 15 C 4.773770 5.576448 6.410451 5.793889 5.834181 16 H 5.451570 5.771842 6.683468 6.018669 5.821937 17 C 5.806224 7.000601 7.807407 7.129736 7.328371 18 H 5.601074 7.171629 7.880331 7.281577 7.645242 19 H 6.745338 7.764328 8.556583 7.990926 8.010023 20 H 6.150486 7.368402 8.247168 7.351638 7.672951 21 H 4.786183 5.496020 6.204464 5.902644 5.768941 22 Cl 2.514449 3.368214 2.879345 3.791876 4.332309 11 12 13 14 15 11 H 0.000000 12 H 1.756785 0.000000 13 H 2.336272 3.160284 0.000000 14 O 2.625463 3.913396 1.422489 0.000000 15 C 3.416546 4.368267 2.267347 1.376880 0.000000 16 H 3.625666 4.639863 3.150375 2.073586 1.117203 17 C 4.871081 5.801376 3.255452 2.440486 1.542072 18 H 5.148112 5.944282 3.137504 2.742391 2.183021 19 H 5.612012 6.378310 4.146248 3.388278 2.208076 20 H 5.268240 6.442007 3.776967 2.706407 2.179725 21 H 3.427007 3.913073 2.310453 2.084717 1.118711 22 Cl 3.960951 3.085089 4.152919 5.456818 6.223696 16 17 18 19 20 16 H 0.000000 17 C 2.152817 0.000000 18 H 3.075909 1.098152 0.000000 19 H 2.473376 1.100069 1.779565 0.000000 20 H 2.528912 1.097949 1.770762 1.780612 0.000000 21 H 1.763142 2.150752 2.504890 2.493118 3.074068 22 Cl 6.908447 7.295486 6.979119 8.038110 7.918103 21 22 21 H 0.000000 22 Cl 5.787092 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.048489 1.138927 0.348622 2 6 0 0.998889 -0.177749 -0.388295 3 6 0 -0.104449 -1.058484 -0.093785 4 1 0 -0.105463 -1.989351 -0.667380 5 1 0 -0.235106 -1.259378 0.975716 6 1 0 1.261734 -0.100937 -1.442726 7 6 0 2.140629 2.117727 -0.081935 8 1 0 3.136251 1.721593 0.138529 9 1 0 2.087462 2.319054 -1.159079 10 1 0 2.028041 3.074490 0.440516 11 1 0 0.053548 1.571399 0.155216 12 1 0 1.093198 0.952258 1.428827 13 1 0 -1.115239 -0.373107 -0.402459 14 8 0 -2.219875 0.500103 -0.604341 15 6 0 -3.110508 0.311732 0.428659 16 1 0 -3.496445 1.279535 0.831839 17 6 0 -4.337781 -0.532920 0.030727 18 1 0 -4.025849 -1.538337 -0.281959 19 1 0 -5.056745 -0.639436 0.856498 20 1 0 -4.856927 -0.069701 -0.818631 21 1 0 -2.648263 -0.188329 1.316230 22 17 0 2.931011 -1.150352 0.117625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6377554 0.5423179 0.4691838 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 435.9928384428 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.33D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.002057 -0.000056 0.004560 Ang= -0.57 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8989083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1699. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1725 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1715 1631. Error on total polarization charges = 0.01172 SCF Done: E(RB3LYP) = -772.563473775 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.17D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.54D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.70D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.05D-03 3.39D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.98D-07 7.87D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.39D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.21D-13 5.73D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.91D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 133.70 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015750 -0.000013355 0.000027487 2 6 -0.000008801 -0.000021051 -0.000031124 3 6 0.000047642 -0.000003782 -0.000016781 4 1 -0.000017586 -0.000021020 0.000010610 5 1 -0.000004995 -0.000006204 0.000003109 6 1 0.000002990 0.000002314 0.000008945 7 6 -0.000008994 -0.000005807 0.000008754 8 1 0.000010519 0.000019852 -0.000004759 9 1 -0.000005002 0.000002349 0.000010892 10 1 -0.000010005 0.000004222 0.000005935 11 1 0.000170024 0.000221425 0.000029349 12 1 0.000011128 0.000009278 0.000002091 13 1 -0.000012437 -0.000052936 0.000001939 14 8 0.000194198 -0.000119403 0.000006767 15 6 -0.000170932 -0.000048513 -0.000160044 16 1 -0.000010176 0.000004349 -0.000015153 17 6 -0.000079645 0.000039951 0.000078724 18 1 -0.000047915 0.000000997 0.000040783 19 1 -0.000000432 -0.000002234 -0.000009470 20 1 0.000000670 0.000015964 -0.000009576 21 1 0.000001171 -0.000012360 -0.000005391 22 17 -0.000077170 -0.000014035 0.000016916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221425 RMS 0.000058254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000667893 RMS 0.000134690 Search for a saddle point. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03392 -0.00242 0.00140 0.00211 0.00325 Eigenvalues --- 0.00438 0.00714 0.01460 0.02796 0.03211 Eigenvalues --- 0.03322 0.03887 0.03976 0.04412 0.04522 Eigenvalues --- 0.04585 0.04696 0.04726 0.05111 0.05238 Eigenvalues --- 0.05413 0.06246 0.07628 0.07739 0.08279 Eigenvalues --- 0.09060 0.10574 0.10680 0.11352 0.12026 Eigenvalues --- 0.12189 0.12543 0.12624 0.12863 0.13063 Eigenvalues --- 0.14891 0.16195 0.16365 0.18885 0.19095 Eigenvalues --- 0.21747 0.22917 0.26054 0.27308 0.27828 Eigenvalues --- 0.29200 0.31248 0.32611 0.33019 0.33095 Eigenvalues --- 0.33502 0.33775 0.33828 0.33923 0.34147 Eigenvalues --- 0.34478 0.34895 0.35373 0.38829 0.41526 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68089 0.51893 0.37062 -0.12324 0.12198 A38 D22 D26 D8 A9 1 0.09810 -0.09766 0.07668 0.07666 -0.07633 RFO step: Lambda0=2.054529823D-07 Lambda=-2.42372490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13062595 RMS(Int)= 0.03683571 Iteration 2 RMS(Cart)= 0.12881446 RMS(Int)= 0.00596382 Iteration 3 RMS(Cart)= 0.01314046 RMS(Int)= 0.00011751 Iteration 4 RMS(Cart)= 0.00008003 RMS(Int)= 0.00011409 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85289 -0.00010 0.00000 -0.00223 -0.00223 2.85066 R2 2.88838 -0.00001 0.00000 -0.00015 -0.00015 2.88822 R3 2.08243 0.00026 0.00000 0.00149 0.00149 2.08391 R4 2.07327 0.00000 0.00000 -0.00023 -0.00023 2.07304 R5 2.72526 -0.00015 0.00000 -0.00268 -0.00268 2.72258 R6 2.05868 0.00000 0.00000 -0.00009 -0.00009 2.05860 R7 4.19800 0.00005 0.00000 0.01179 0.01179 4.20979 R8 2.06623 0.00001 0.00000 -0.00031 -0.00031 2.06591 R9 2.07118 -0.00000 0.00000 0.00005 0.00005 2.07123 R10 2.38039 -0.00013 0.00000 0.00629 0.00629 2.38668 R11 2.06732 -0.00002 0.00000 0.00045 0.00045 2.06777 R12 2.07319 0.00000 0.00000 0.00050 0.00050 2.07370 R13 2.07098 -0.00001 0.00000 -0.00030 -0.00030 2.07068 R14 2.68811 -0.00007 0.00000 0.00026 0.00027 2.68838 R15 2.60193 -0.00028 0.00000 -0.00486 -0.00486 2.59707 R16 2.11121 0.00002 0.00000 -0.00181 -0.00181 2.10940 R17 2.91409 -0.00001 0.00000 -0.00075 -0.00075 2.91335 R18 2.11406 0.00001 0.00000 0.00095 0.00095 2.11501 R19 2.07521 0.00004 0.00000 0.00112 0.00112 2.07633 R20 2.07883 0.00000 0.00000 0.00079 0.00079 2.07962 R21 2.07482 0.00002 0.00000 0.00014 0.00014 2.07496 A1 2.03140 -0.00002 0.00000 -0.01026 -0.01025 2.02115 A2 1.79974 -0.00007 0.00000 -0.00477 -0.00473 1.79500 A3 1.91086 0.00002 0.00000 0.00401 0.00402 1.91488 A4 1.92237 0.00007 0.00000 0.01196 0.01193 1.93430 A5 1.93605 0.00000 0.00000 0.00276 0.00274 1.93880 A6 1.85081 -0.00000 0.00000 -0.00359 -0.00362 1.84719 A7 2.04664 -0.00038 0.00000 0.00170 0.00167 2.04831 A8 1.98563 0.00011 0.00000 -0.00130 -0.00132 1.98431 A9 1.81533 0.00018 0.00000 0.00088 0.00084 1.81617 A10 2.01010 0.00013 0.00000 -0.00660 -0.00659 2.00351 A11 1.92999 0.00015 0.00000 0.00892 0.00891 1.93891 A12 1.61226 -0.00009 0.00000 -0.00225 -0.00223 1.61003 A13 1.99710 0.00014 0.00000 -0.00236 -0.00223 1.99487 A14 1.98495 0.00014 0.00000 0.01134 0.01084 1.99580 A15 1.80450 -0.00067 0.00000 -0.02772 -0.02775 1.77676 A16 1.93451 -0.00010 0.00000 0.00187 0.00205 1.93656 A17 1.91126 0.00031 0.00000 0.02476 0.02478 1.93604 A18 1.81645 0.00015 0.00000 -0.00939 -0.00926 1.80719 A19 1.94082 -0.00001 0.00000 -0.00112 -0.00112 1.93970 A20 1.93849 0.00000 0.00000 -0.00216 -0.00216 1.93632 A21 1.92983 0.00001 0.00000 0.00477 0.00477 1.93460 A22 1.88432 0.00000 0.00000 -0.00121 -0.00121 1.88311 A23 1.88973 -0.00000 0.00000 -0.00002 -0.00002 1.88971 A24 1.87850 0.00000 0.00000 -0.00032 -0.00032 1.87819 A25 1.88794 0.00018 0.00000 -0.01819 -0.01819 1.86975 A26 1.95594 0.00012 0.00000 0.00120 0.00125 1.95719 A27 1.97810 -0.00038 0.00000 -0.02439 -0.02440 1.95370 A28 1.97047 0.00010 0.00000 0.00480 0.00478 1.97524 A29 1.86783 0.00010 0.00000 0.01264 0.01261 1.88045 A30 1.81691 -0.00004 0.00000 0.00321 0.00313 1.82005 A31 1.86371 0.00013 0.00000 0.00539 0.00534 1.86905 A32 1.92719 -0.00002 0.00000 -0.00862 -0.00864 1.91855 A33 1.96002 0.00000 0.00000 0.00839 0.00840 1.96842 A34 1.92287 -0.00002 0.00000 -0.00446 -0.00448 1.91839 A35 1.88676 0.00003 0.00000 0.00412 0.00414 1.89090 A36 1.87581 0.00001 0.00000 0.00008 0.00003 1.87584 A37 1.88864 0.00000 0.00000 0.00047 0.00047 1.88911 A38 3.04836 -0.00061 0.00000 -0.03864 -0.03873 3.00964 A39 3.23436 -0.00011 0.00000 0.04672 0.04678 3.28113 D1 -3.03403 0.00005 0.00000 0.04947 0.04946 -2.98457 D2 -0.61555 -0.00006 0.00000 0.03884 0.03882 -0.57673 D3 1.11247 -0.00004 0.00000 0.03627 0.03626 1.14873 D4 -0.92762 0.00008 0.00000 0.05521 0.05523 -0.87239 D5 1.49086 -0.00003 0.00000 0.04458 0.04459 1.53545 D6 -3.06431 -0.00001 0.00000 0.04201 0.04203 -3.02228 D7 1.03671 0.00005 0.00000 0.05046 0.05046 1.08716 D8 -2.82799 -0.00006 0.00000 0.03982 0.03982 -2.78818 D9 -1.09998 -0.00004 0.00000 0.03726 0.03726 -1.06273 D10 -1.14062 -0.00002 0.00000 -0.00649 -0.00651 -1.14713 D11 0.95831 -0.00003 0.00000 -0.01023 -0.01024 0.94806 D12 3.04262 -0.00001 0.00000 -0.00891 -0.00893 3.03369 D13 3.10291 0.00003 0.00000 -0.00237 -0.00235 3.10057 D14 -1.08134 0.00002 0.00000 -0.00611 -0.00608 -1.08742 D15 1.00297 0.00004 0.00000 -0.00479 -0.00477 0.99820 D16 1.05925 -0.00001 0.00000 -0.00700 -0.00701 1.05224 D17 -3.12501 -0.00002 0.00000 -0.01074 -0.01075 -3.13575 D18 -1.04070 -0.00001 0.00000 -0.00942 -0.00943 -1.05013 D19 3.12144 -0.00015 0.00000 -0.02970 -0.02967 3.09177 D20 -0.91397 -0.00003 0.00000 -0.01859 -0.01855 -0.93252 D21 1.04415 -0.00017 0.00000 -0.04054 -0.04064 1.00351 D22 0.71289 -0.00003 0.00000 -0.02113 -0.02110 0.69179 D23 2.96066 0.00010 0.00000 -0.01002 -0.00998 2.95068 D24 -1.36440 -0.00004 0.00000 -0.03197 -0.03207 -1.39647 D25 -1.08524 -0.00007 0.00000 -0.02021 -0.02016 -1.10539 D26 1.16253 0.00006 0.00000 -0.00910 -0.00903 1.15350 D27 3.12066 -0.00008 0.00000 -0.03105 -0.03113 3.08953 D28 -2.37005 -0.00004 0.00000 -0.39608 -0.39677 -2.76682 D29 1.75670 0.00011 0.00000 -0.39974 -0.39972 1.35697 D30 -0.31728 -0.00015 0.00000 -0.40737 -0.40670 -0.72399 D31 2.37080 0.00002 0.00000 0.12869 0.12866 2.49946 D32 -1.79608 -0.00005 0.00000 0.12826 0.12829 -1.66779 D33 0.32580 -0.00009 0.00000 0.12054 0.12055 0.44635 D34 1.07374 -0.00002 0.00000 -0.01779 -0.01774 1.05600 D35 -3.10221 0.00000 0.00000 -0.01287 -0.01285 -3.11507 D36 -0.99561 -0.00001 0.00000 -0.00975 -0.00974 -1.00535 D37 -3.04431 -0.00006 0.00000 -0.02318 -0.02320 -3.06751 D38 -0.93708 -0.00003 0.00000 -0.01827 -0.01831 -0.95539 D39 1.16953 -0.00004 0.00000 -0.01514 -0.01520 1.15433 D40 -1.10691 0.00000 0.00000 -0.01157 -0.01154 -1.11845 D41 1.00032 0.00003 0.00000 -0.00666 -0.00664 0.99367 D42 3.10693 0.00002 0.00000 -0.00354 -0.00353 3.10339 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.807487 0.001800 NO RMS Displacement 0.250368 0.001200 NO Predicted change in Energy=-7.652069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064257 -0.057897 0.002231 2 6 0 0.082309 -0.074361 1.503508 3 6 0 1.420092 -0.092655 2.038010 4 1 0 1.468983 -0.054443 3.129483 5 1 0 2.052746 -0.896866 1.645183 6 1 0 -0.606009 0.595222 2.017891 7 6 0 -1.479385 0.176276 -0.525529 8 1 0 -2.140944 -0.654852 -0.263076 9 1 0 -1.908131 1.094437 -0.104412 10 1 0 -1.476292 0.281709 -1.616198 11 1 0 0.607903 0.762150 -0.300759 12 1 0 0.368860 -0.972189 -0.421914 13 1 0 1.916525 0.950400 1.527422 14 8 0 2.478028 1.983948 0.727191 15 6 0 3.841666 1.813917 0.744835 16 1 0 4.308780 2.057974 -0.239158 17 6 0 4.517799 2.692032 1.816528 18 1 0 4.137368 2.426719 2.812582 19 1 0 5.613192 2.586625 1.824835 20 1 0 4.275555 3.748628 1.641671 21 1 0 4.151152 0.756703 0.942725 22 17 0 -1.059594 -1.878529 2.138960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508504 0.000000 3 C 2.519702 1.440726 0.000000 4 H 3.482893 2.137067 1.093235 0.000000 5 H 2.808000 2.139908 1.096047 1.803774 0.000000 6 H 2.186995 1.089364 2.139781 2.441986 3.071517 7 C 1.528383 2.572683 3.879565 4.701618 4.282473 8 H 2.177009 2.898386 4.276919 4.990142 4.613789 9 H 2.176951 2.813067 4.132339 4.814862 4.766017 10 H 2.174508 3.505507 4.677865 5.595456 4.947701 11 H 1.102760 2.057032 2.619195 3.629717 2.937106 12 H 1.097005 2.143702 2.816007 3.829484 2.667215 13 H 2.695620 2.101203 1.262977 1.943349 1.856022 14 O 3.340346 3.252503 2.673903 3.308205 3.053304 15 C 4.394472 4.274803 3.342356 3.847979 3.370342 16 H 4.864014 5.044481 4.260895 4.886154 4.167915 17 C 5.643493 5.236839 4.171250 4.308394 4.357296 18 H 5.632499 4.940909 3.785604 3.657441 4.093249 19 H 6.522945 6.146118 4.980570 5.084469 4.984352 20 H 6.000947 5.676059 4.802730 4.955178 5.149904 21 H 4.395199 4.190541 3.062638 3.554420 2.762435 22 Cl 2.978424 2.227726 3.057511 3.271410 3.300626 6 7 8 9 10 6 H 0.000000 7 C 2.721633 0.000000 8 H 3.020185 1.094218 0.000000 9 H 2.539469 1.097353 1.771832 0.000000 10 H 3.749971 1.095757 1.774780 1.769890 0.000000 11 H 2.622515 2.179574 3.092810 2.545466 2.510990 12 H 3.059378 2.178467 2.534768 3.091349 2.530446 13 H 2.594203 4.043028 4.716542 4.160723 4.673403 14 O 3.620187 4.527483 5.410988 4.552053 4.901605 15 C 4.784109 5.710454 6.549986 5.856538 6.016877 16 H 5.602594 6.093082 6.997066 6.292578 6.206320 17 C 5.539906 6.912342 7.737262 6.894555 7.315899 18 H 5.146410 6.910528 7.640219 6.843383 7.465141 19 H 6.533102 7.851029 8.659860 7.906891 8.210611 20 H 5.823674 7.111807 8.011876 6.952087 7.464381 21 H 4.879820 5.847702 6.560252 6.158366 6.200148 22 Cl 2.517905 3.390863 2.904562 3.819851 4.352180 11 12 13 14 15 11 H 0.000000 12 H 1.754922 0.000000 13 H 2.256141 3.145080 0.000000 14 O 2.459032 3.808908 1.422631 0.000000 15 C 3.557626 4.602616 2.250394 1.374311 0.000000 16 H 3.921663 4.973757 3.173391 2.071464 1.116244 17 C 4.847126 5.970831 3.143802 2.418409 1.541677 18 H 4.992074 6.017989 2.960287 2.701539 2.176820 19 H 5.735832 6.724289 4.053522 3.375988 2.213997 20 H 5.113096 6.465815 3.661715 2.679827 2.176162 21 H 3.755116 4.376876 2.317962 2.086128 1.119216 22 Cl 3.963075 3.069203 4.151397 5.424628 6.292860 16 17 18 19 20 16 H 0.000000 17 C 2.161380 0.000000 18 H 3.078713 1.098746 0.000000 19 H 2.498206 1.100485 1.783052 0.000000 20 H 2.529216 1.098022 1.771320 1.781312 0.000000 21 H 1.764937 2.154869 2.507092 2.502857 3.074999 22 Cl 7.069013 7.218123 6.782134 8.035070 7.770200 21 22 21 H 0.000000 22 Cl 5.960478 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.084980 1.150560 0.364857 2 6 0 0.969834 -0.180894 -0.334828 3 6 0 -0.128354 -1.034014 0.041813 4 1 0 -0.192490 -1.963580 -0.529987 5 1 0 -0.200014 -1.229922 1.117826 6 1 0 1.162859 -0.130738 -1.405780 7 6 0 2.126053 2.113656 -0.204849 8 1 0 3.139457 1.722880 -0.072110 9 1 0 1.964932 2.275359 -1.278197 10 1 0 2.066561 3.089473 0.290050 11 1 0 0.069099 1.568077 0.266136 12 1 0 1.240317 0.991842 1.439147 13 1 0 -1.123477 -0.291844 -0.190624 14 8 0 -2.166536 0.674590 -0.234316 15 6 0 -3.199937 0.189686 0.530983 16 1 0 -3.721523 0.999421 1.095143 17 6 0 -4.254489 -0.542524 -0.322572 18 1 0 -3.792754 -1.396936 -0.836403 19 1 0 -5.102088 -0.913566 0.273223 20 1 0 -4.646447 0.133584 -1.093869 21 1 0 -2.863340 -0.525901 1.322995 22 17 0 2.926040 -1.170805 0.060268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6179868 0.5478167 0.4711956 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 436.6021673588 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.24D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999861 -0.016653 0.001182 -0.000229 Ang= -1.91 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9156027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1623 315. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1473 24. Error on total polarization charges = 0.01169 SCF Done: E(RB3LYP) = -772.562702146 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.13D+02 1.18D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.35D+01 1.16D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.37D-01 9.81D-02. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 9.78D-04 3.18D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.27D-07 7.08D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.20D-10 2.49D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.16D-13 5.31D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.96D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.67 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132272 0.000040283 0.000035147 2 6 -0.000061511 0.000316901 0.000315517 3 6 0.000145934 0.000072687 0.000269211 4 1 0.000407964 0.000052948 -0.000005868 5 1 -0.000362833 0.000020062 -0.000170020 6 1 -0.000142103 -0.000090177 -0.000011798 7 6 0.000074133 0.000054635 -0.000136041 8 1 0.000026030 0.000000110 -0.000074478 9 1 0.000027688 -0.000055304 -0.000163308 10 1 0.000107255 -0.000101190 -0.000107950 11 1 -0.000652041 -0.000429190 -0.000912471 12 1 -0.000158812 -0.000236256 0.000079444 13 1 0.000099513 -0.000141105 -0.000531660 14 8 -0.002654602 -0.000265827 0.000287630 15 6 0.000268898 0.000925326 0.001629178 16 1 0.000216354 0.000174911 0.000110468 17 6 0.001822451 -0.000341188 -0.000459255 18 1 0.000594809 0.000172259 -0.000415477 19 1 -0.000044538 -0.000024754 0.000223843 20 1 0.000054953 -0.000181526 0.000070496 21 1 0.000033025 0.000057963 -0.000070104 22 17 0.000065161 -0.000021566 0.000037498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654602 RMS 0.000519430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005030660 RMS 0.000878950 Search for a saddle point. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03479 0.00141 0.00197 0.00287 0.00367 Eigenvalues --- 0.00375 0.00811 0.01413 0.02711 0.03186 Eigenvalues --- 0.03422 0.03829 0.04048 0.04507 0.04544 Eigenvalues --- 0.04652 0.04692 0.04718 0.05115 0.05365 Eigenvalues --- 0.06443 0.06521 0.07751 0.07893 0.08480 Eigenvalues --- 0.09055 0.10534 0.10592 0.11365 0.12178 Eigenvalues --- 0.12232 0.12443 0.12950 0.13071 0.13164 Eigenvalues --- 0.14325 0.16184 0.16328 0.18869 0.20080 Eigenvalues --- 0.21696 0.24188 0.26269 0.27316 0.28200 Eigenvalues --- 0.29312 0.31157 0.32499 0.33004 0.33108 Eigenvalues --- 0.33462 0.33770 0.33862 0.33961 0.34094 Eigenvalues --- 0.34500 0.34838 0.35384 0.39464 0.42725 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68393 -0.51527 -0.37752 0.12237 -0.11853 D22 A38 A9 D26 A18 1 0.09607 -0.08892 0.07524 -0.07492 0.07408 RFO step: Lambda0=8.616485700D-06 Lambda=-1.05464467D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15317605 RMS(Int)= 0.00928974 Iteration 2 RMS(Cart)= 0.01981208 RMS(Int)= 0.00009743 Iteration 3 RMS(Cart)= 0.00021903 RMS(Int)= 0.00005903 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85066 0.00130 0.00000 0.00254 0.00254 2.85321 R2 2.88822 -0.00007 0.00000 -0.00008 -0.00008 2.88815 R3 2.08391 -0.00047 0.00000 -0.00012 -0.00012 2.08379 R4 2.07304 0.00010 0.00000 0.00030 0.00030 2.07334 R5 2.72258 0.00087 0.00000 0.00194 0.00194 2.72451 R6 2.05860 0.00003 0.00000 -0.00007 -0.00007 2.05853 R7 4.20979 -0.00001 0.00000 -0.01214 -0.01214 4.19765 R8 2.06591 0.00002 0.00000 0.00016 0.00016 2.06608 R9 2.07123 -0.00016 0.00000 0.00019 0.00019 2.07141 R10 2.38668 0.00013 0.00000 -0.00831 -0.00831 2.37837 R11 2.06777 -0.00003 0.00000 -0.00022 -0.00022 2.06755 R12 2.07370 -0.00012 0.00000 -0.00042 -0.00042 2.07328 R13 2.07068 0.00010 0.00000 0.00018 0.00018 2.07086 R14 2.68838 -0.00026 0.00000 0.00748 0.00748 2.69587 R15 2.59707 0.00284 0.00000 0.00292 0.00292 2.59999 R16 2.10940 0.00003 0.00000 0.00045 0.00045 2.10985 R17 2.91335 0.00044 0.00000 0.00120 0.00120 2.91455 R18 2.11501 -0.00006 0.00000 -0.00038 -0.00038 2.11463 R19 2.07633 -0.00063 0.00000 0.00009 0.00009 2.07642 R20 2.07962 -0.00004 0.00000 -0.00070 -0.00070 2.07892 R21 2.07496 -0.00020 0.00000 -0.00015 -0.00015 2.07481 A1 2.02115 0.00092 0.00000 0.00713 0.00713 2.02828 A2 1.79500 0.00068 0.00000 0.00645 0.00647 1.80147 A3 1.91488 -0.00062 0.00000 -0.00537 -0.00535 1.90952 A4 1.93430 -0.00085 0.00000 -0.00612 -0.00615 1.92814 A5 1.93880 -0.00027 0.00000 -0.00394 -0.00394 1.93485 A6 1.84719 0.00012 0.00000 0.00216 0.00215 1.84935 A7 2.04831 0.00028 0.00000 -0.00605 -0.00608 2.04223 A8 1.98431 0.00029 0.00000 0.00355 0.00355 1.98786 A9 1.81617 -0.00055 0.00000 -0.00058 -0.00062 1.81555 A10 2.00351 -0.00003 0.00000 0.00699 0.00700 2.01051 A11 1.93891 -0.00024 0.00000 -0.00504 -0.00506 1.93384 A12 1.61003 0.00006 0.00000 0.00113 0.00115 1.61118 A13 1.99487 0.00067 0.00000 0.00561 0.00579 2.00066 A14 1.99580 -0.00149 0.00000 -0.00955 -0.00972 1.98608 A15 1.77676 0.00206 0.00000 0.01813 0.01817 1.79493 A16 1.93656 0.00024 0.00000 -0.00099 -0.00100 1.93555 A17 1.93604 -0.00162 0.00000 -0.01727 -0.01734 1.91870 A18 1.80719 0.00013 0.00000 0.00446 0.00450 1.81168 A19 1.93970 0.00004 0.00000 -0.00063 -0.00063 1.93907 A20 1.93632 0.00016 0.00000 0.00249 0.00249 1.93881 A21 1.93460 -0.00023 0.00000 -0.00313 -0.00313 1.93147 A22 1.88311 -0.00000 0.00000 0.00102 0.00102 1.88413 A23 1.88971 0.00002 0.00000 -0.00031 -0.00031 1.88939 A24 1.87819 0.00003 0.00000 0.00064 0.00064 1.87883 A25 1.86975 0.00039 0.00000 -0.01028 -0.01028 1.85947 A26 1.95719 -0.00138 0.00000 -0.00290 -0.00288 1.95431 A27 1.95370 0.00503 0.00000 0.02108 0.02108 1.97479 A28 1.97524 -0.00148 0.00000 -0.00412 -0.00413 1.97112 A29 1.88045 -0.00185 0.00000 -0.00858 -0.00860 1.87184 A30 1.82005 0.00047 0.00000 -0.00161 -0.00167 1.81838 A31 1.86905 -0.00117 0.00000 -0.00590 -0.00593 1.86312 A32 1.91855 0.00038 0.00000 0.00519 0.00518 1.92373 A33 1.96842 0.00009 0.00000 -0.00704 -0.00703 1.96140 A34 1.91839 0.00001 0.00000 0.00594 0.00593 1.92432 A35 1.89090 -0.00036 0.00000 -0.00176 -0.00175 1.88915 A36 1.87584 -0.00009 0.00000 -0.00048 -0.00051 1.87533 A37 1.88911 -0.00004 0.00000 -0.00178 -0.00177 1.88734 A38 3.00964 0.00244 0.00000 0.03390 0.03389 3.04352 A39 3.28113 -0.00146 0.00000 -0.01939 -0.01931 3.26183 D1 -2.98457 -0.00043 0.00000 -0.03212 -0.03213 -3.01670 D2 -0.57673 0.00023 0.00000 -0.02344 -0.02346 -0.60018 D3 1.14873 0.00013 0.00000 -0.02129 -0.02130 1.12742 D4 -0.87239 -0.00050 0.00000 -0.03123 -0.03121 -0.90360 D5 1.53545 0.00016 0.00000 -0.02255 -0.02253 1.51292 D6 -3.02228 0.00006 0.00000 -0.02039 -0.02038 -3.04266 D7 1.08716 -0.00027 0.00000 -0.02779 -0.02779 1.05937 D8 -2.78818 0.00039 0.00000 -0.01911 -0.01911 -2.80729 D9 -1.06273 0.00029 0.00000 -0.01696 -0.01696 -1.07969 D10 -1.14713 0.00035 0.00000 0.00817 0.00816 -1.13897 D11 0.94806 0.00047 0.00000 0.01071 0.01070 0.95876 D12 3.03369 0.00046 0.00000 0.01109 0.01108 3.04476 D13 3.10057 -0.00052 0.00000 -0.00048 -0.00047 3.10010 D14 -1.08742 -0.00040 0.00000 0.00205 0.00207 -1.08535 D15 0.99820 -0.00041 0.00000 0.00244 0.00245 1.00065 D16 1.05224 0.00003 0.00000 0.00317 0.00317 1.05540 D17 -3.13575 0.00015 0.00000 0.00571 0.00570 -3.13005 D18 -1.05013 0.00014 0.00000 0.00609 0.00608 -1.04405 D19 3.09177 0.00102 0.00000 0.02473 0.02477 3.11655 D20 -0.93252 0.00059 0.00000 0.01953 0.01955 -0.91297 D21 1.00351 0.00132 0.00000 0.03118 0.03109 1.03460 D22 0.69179 0.00022 0.00000 0.01745 0.01749 0.70928 D23 2.95068 -0.00021 0.00000 0.01224 0.01227 2.96295 D24 -1.39647 0.00052 0.00000 0.02389 0.02381 -1.37267 D25 -1.10539 0.00029 0.00000 0.01540 0.01546 -1.08993 D26 1.15350 -0.00014 0.00000 0.01019 0.01024 1.16374 D27 3.08953 0.00059 0.00000 0.02184 0.02178 3.11131 D28 -2.76682 0.00149 0.00000 0.19613 0.19573 -2.57109 D29 1.35697 0.00034 0.00000 0.18858 0.18879 1.54577 D30 -0.72399 0.00096 0.00000 0.19850 0.19868 -0.52531 D31 2.49946 -0.00072 0.00000 0.02004 0.02003 2.51949 D32 -1.66779 -0.00049 0.00000 0.02201 0.02201 -1.64578 D33 0.44635 0.00064 0.00000 0.02695 0.02695 0.47330 D34 1.05600 0.00022 0.00000 -0.01010 -0.01008 1.04592 D35 -3.11507 0.00009 0.00000 -0.01343 -0.01342 -3.12848 D36 -1.00535 0.00010 0.00000 -0.01624 -0.01625 -1.02159 D37 -3.06751 0.00048 0.00000 -0.00597 -0.00598 -3.07349 D38 -0.95539 0.00034 0.00000 -0.00929 -0.00932 -0.96471 D39 1.15433 0.00036 0.00000 -0.01211 -0.01214 1.14218 D40 -1.11845 -0.00037 0.00000 -0.01450 -0.01447 -1.13292 D41 0.99367 -0.00050 0.00000 -0.01783 -0.01781 0.97586 D42 3.10339 -0.00049 0.00000 -0.02064 -0.02064 3.08275 Item Value Threshold Converged? Maximum Force 0.005031 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.459890 0.001800 NO RMS Displacement 0.161043 0.001200 NO Predicted change in Energy=-5.914827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048583 -0.052398 0.008500 2 6 0 0.053122 -0.023566 1.514646 3 6 0 1.378122 0.028774 2.080579 4 1 0 1.405713 0.073096 3.172653 5 1 0 2.051055 -0.750120 1.703723 6 1 0 -0.681784 0.621811 1.994263 7 6 0 -1.456262 0.063208 -0.575371 8 1 0 -2.066196 -0.804785 -0.307745 9 1 0 -1.965059 0.961499 -0.204026 10 1 0 -1.417179 0.131408 -1.668400 11 1 0 0.569659 0.806117 -0.302416 12 1 0 0.460994 -0.945471 -0.374284 13 1 0 1.847490 1.091281 1.596026 14 8 0 2.408280 2.182721 0.868403 15 6 0 3.749744 1.911458 0.727450 16 1 0 4.145845 2.262219 -0.255711 17 6 0 4.617632 2.557139 1.826809 18 1 0 4.313031 2.189055 2.816295 19 1 0 5.688624 2.343262 1.694561 20 1 0 4.484032 3.646920 1.825496 21 1 0 3.976709 0.815768 0.739394 22 17 0 -1.008646 -1.864446 2.161160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509851 0.000000 3 C 2.517060 1.441751 0.000000 4 H 3.484622 2.141923 1.093321 0.000000 5 H 2.787306 2.134331 1.096145 1.803304 0.000000 6 H 2.190606 1.089325 2.145311 2.459133 3.071647 7 C 1.528342 2.579523 3.884455 4.715791 4.261108 8 H 2.176432 2.902227 4.273434 4.993796 4.582657 9 H 2.178540 2.827940 4.155269 4.853177 4.764276 10 H 2.172287 3.509641 4.677509 5.604276 4.917006 11 H 1.102697 2.063225 2.633732 3.648617 2.939558 12 H 1.097165 2.141104 2.795824 3.809296 2.623846 13 H 2.724579 2.114063 1.258578 1.928113 1.855746 14 O 3.430942 3.291215 2.677702 3.281040 3.070330 15 C 4.336001 4.246058 3.316632 3.853968 3.304944 16 H 4.797967 5.010924 4.255211 4.904514 4.159533 17 C 5.647079 5.252831 4.117215 4.277638 4.188130 18 H 5.650797 4.973611 3.717766 3.613416 3.872093 19 H 6.441858 6.114992 4.907779 5.067715 4.775040 20 H 6.126257 5.762123 4.775220 4.905415 5.026746 21 H 4.182212 4.086567 3.028331 3.616950 2.662721 22 Cl 2.973076 2.221300 3.047530 3.256734 3.288273 6 7 8 9 10 6 H 0.000000 7 C 2.741326 0.000000 8 H 3.041548 1.094101 0.000000 9 H 2.568007 1.097131 1.772215 0.000000 10 H 3.767811 1.095851 1.774559 1.770202 0.000000 11 H 2.621986 2.175033 3.089136 2.541381 2.503731 12 H 3.061426 2.175716 2.531977 3.090511 2.522288 13 H 2.603117 4.084932 4.747246 4.218123 4.715495 14 O 3.640398 4.638049 5.507218 4.665575 5.027662 15 C 4.786067 5.675902 6.501904 5.867627 5.967057 16 H 5.573089 6.026726 6.928107 6.248016 6.122359 17 C 5.644231 6.991591 7.780258 7.071223 7.383739 18 H 5.299073 7.021921 7.708258 7.074155 7.561859 19 H 6.605703 7.835856 8.605618 8.005797 8.166654 20 H 5.988775 7.341270 8.202066 7.274698 7.706518 21 H 4.828444 5.640224 6.343453 6.017964 5.946415 22 Cl 2.513198 3.377101 2.887349 3.807203 4.337725 11 12 13 14 15 11 H 0.000000 12 H 1.756427 0.000000 13 H 2.306133 3.154813 0.000000 14 O 2.578058 3.888673 1.426591 0.000000 15 C 3.520702 4.493522 2.246260 1.375855 0.000000 16 H 3.861544 4.886866 3.175289 2.071010 1.116483 17 C 4.897527 5.864361 3.142561 2.437205 1.542312 18 H 5.064753 5.902816 2.961936 2.724409 2.181199 19 H 5.705659 6.513371 4.041223 3.386587 2.209302 20 H 5.283984 6.489524 3.679036 2.714526 2.180989 21 H 3.562787 4.086868 2.311558 2.084507 1.119014 22 Cl 3.961333 3.071292 4.148880 5.452171 6.241414 16 17 18 19 20 16 H 0.000000 17 C 2.155563 0.000000 18 H 3.077422 1.098795 0.000000 19 H 2.488031 1.100117 1.781663 0.000000 20 H 2.522536 1.097940 1.770959 1.779807 0.000000 21 H 1.763820 2.150727 2.512478 2.485203 3.074478 22 Cl 7.031316 7.163604 6.721631 7.923128 7.788282 21 22 21 H 0.000000 22 Cl 5.835986 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.092954 1.151869 0.356412 2 6 0 0.977259 -0.166754 -0.369880 3 6 0 -0.151821 -0.999887 -0.038648 4 1 0 -0.210827 -1.933437 -0.604645 5 1 0 -0.263837 -1.186238 1.035717 6 1 0 1.214730 -0.108166 -1.431390 7 6 0 2.195680 2.093753 -0.125956 8 1 0 3.186278 1.666620 0.056609 9 1 0 2.104883 2.289645 -1.201632 10 1 0 2.136156 3.056914 0.393339 11 1 0 0.101292 1.610175 0.206404 12 1 0 1.180281 0.967843 1.434503 13 1 0 -1.133938 -0.264787 -0.319881 14 8 0 -2.205353 0.667448 -0.454683 15 6 0 -3.158128 0.305457 0.469523 16 1 0 -3.672955 1.193566 0.908558 17 6 0 -4.250229 -0.614099 -0.113966 18 1 0 -3.801221 -1.540190 -0.498799 19 1 0 -5.012219 -0.884923 0.631878 20 1 0 -4.754980 -0.119132 -0.954030 21 1 0 -2.727221 -0.226944 1.354429 22 17 0 2.886007 -1.204856 0.091852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5866871 0.5506550 0.4720926 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 436.5570437128 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.29D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999930 0.011144 -0.000268 0.003941 Ang= 1.35 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 522. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1117 255. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 788. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1194 528. Error on total polarization charges = 0.01163 SCF Done: E(RB3LYP) = -772.563265654 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.15D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.42D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.53D-01 9.76D-02. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.02D-03 3.32D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.56D-07 7.19D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.30D-10 2.02D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.24D-13 5.48D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.05D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 133.72 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059303 -0.000004273 -0.000044008 2 6 0.000121148 -0.000109017 -0.000056178 3 6 -0.000032578 -0.000036975 -0.000144306 4 1 -0.000125800 -0.000005612 -0.000010401 5 1 -0.000101920 -0.000018682 0.000122325 6 1 0.000031633 0.000088929 -0.000049018 7 6 0.000009192 -0.000006094 -0.000032076 8 1 0.000003483 0.000066642 -0.000044331 9 1 0.000025105 0.000012215 -0.000039127 10 1 0.000022504 0.000014076 -0.000031202 11 1 -0.000361239 -0.000260133 -0.000190245 12 1 0.000024405 0.000039229 -0.000015665 13 1 -0.000059073 0.000171489 0.000016909 14 8 -0.000524841 0.000081360 0.000742392 15 6 0.000246846 -0.000085833 0.000186455 16 1 -0.000001075 -0.000009407 -0.000057043 17 6 0.000292541 0.000078530 -0.000201221 18 1 0.000469955 0.000051957 -0.000347916 19 1 0.000034460 -0.000039522 0.000133174 20 1 -0.000219921 0.000089729 0.000025521 21 1 0.000202330 -0.000087706 -0.000042273 22 17 -0.000116459 -0.000030899 0.000078233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742392 RMS 0.000172239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002291824 RMS 0.000352327 Search for a saddle point. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03350 0.00143 0.00208 0.00315 0.00364 Eigenvalues --- 0.00437 0.00797 0.01460 0.02831 0.03246 Eigenvalues --- 0.03536 0.03926 0.04016 0.04525 0.04573 Eigenvalues --- 0.04685 0.04714 0.04802 0.05193 0.05381 Eigenvalues --- 0.05512 0.06462 0.07712 0.08141 0.08892 Eigenvalues --- 0.09211 0.10475 0.10637 0.11266 0.12159 Eigenvalues --- 0.12226 0.12380 0.12510 0.12852 0.13173 Eigenvalues --- 0.14531 0.16200 0.16378 0.18680 0.19349 Eigenvalues --- 0.21640 0.23784 0.26089 0.27316 0.28053 Eigenvalues --- 0.29230 0.31142 0.32399 0.33012 0.33043 Eigenvalues --- 0.33497 0.33726 0.33818 0.33893 0.34095 Eigenvalues --- 0.34481 0.34858 0.35385 0.39026 0.42007 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.67494 -0.53118 -0.36707 0.12360 -0.11891 D22 A38 D2 D26 D8 1 0.10250 -0.07870 -0.07645 -0.07626 -0.07473 RFO step: Lambda0=1.300479452D-07 Lambda=-3.76866497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09654958 RMS(Int)= 0.00332343 Iteration 2 RMS(Cart)= 0.00750536 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85321 0.00039 0.00000 -0.00090 -0.00090 2.85231 R2 2.88815 -0.00000 0.00000 0.00003 0.00003 2.88818 R3 2.08379 -0.00035 0.00000 -0.00036 -0.00036 2.08343 R4 2.07334 -0.00001 0.00000 0.00004 0.00004 2.07338 R5 2.72451 0.00034 0.00000 0.00036 0.00036 2.72488 R6 2.05853 0.00001 0.00000 0.00004 0.00004 2.05857 R7 4.19765 0.00011 0.00000 0.00634 0.00634 4.20399 R8 2.06608 -0.00001 0.00000 0.00000 0.00000 2.06608 R9 2.07141 -0.00009 0.00000 -0.00020 -0.00020 2.07122 R10 2.37837 0.00023 0.00000 0.00201 0.00201 2.38038 R11 2.06755 -0.00006 0.00000 -0.00023 -0.00023 2.06732 R12 2.07328 -0.00002 0.00000 -0.00004 -0.00004 2.07324 R13 2.07086 0.00003 0.00000 0.00005 0.00005 2.07091 R14 2.69587 0.00007 0.00000 -0.00418 -0.00418 2.69169 R15 2.59999 0.00100 0.00000 0.00148 0.00148 2.60147 R16 2.10985 0.00005 0.00000 0.00074 0.00074 2.11059 R17 2.91455 0.00012 0.00000 -0.00083 -0.00083 2.91372 R18 2.11463 0.00012 0.00000 -0.00032 -0.00032 2.11431 R19 2.07642 -0.00046 0.00000 -0.00085 -0.00085 2.07557 R20 2.07892 0.00002 0.00000 -0.00012 -0.00012 2.07880 R21 2.07481 0.00012 0.00000 0.00011 0.00011 2.07492 A1 2.02828 0.00025 0.00000 0.00204 0.00204 2.03032 A2 1.80147 0.00018 0.00000 -0.00338 -0.00338 1.79809 A3 1.90952 -0.00013 0.00000 0.00117 0.00117 1.91069 A4 1.92814 -0.00030 0.00000 -0.00245 -0.00245 1.92570 A5 1.93485 -0.00003 0.00000 0.00150 0.00149 1.93635 A6 1.84935 0.00002 0.00000 0.00066 0.00067 1.85001 A7 2.04223 0.00028 0.00000 0.00218 0.00218 2.04441 A8 1.98786 -0.00003 0.00000 -0.00143 -0.00143 1.98643 A9 1.81555 -0.00017 0.00000 0.00107 0.00107 1.81661 A10 2.01051 -0.00014 0.00000 -0.00038 -0.00038 2.01013 A11 1.93384 -0.00002 0.00000 -0.00065 -0.00065 1.93320 A12 1.61118 0.00002 0.00000 -0.00146 -0.00146 1.60972 A13 2.00066 0.00014 0.00000 -0.00159 -0.00161 1.99905 A14 1.98608 -0.00023 0.00000 -0.00058 -0.00057 1.98551 A15 1.79493 0.00022 0.00000 0.00074 0.00074 1.79567 A16 1.93555 -0.00003 0.00000 -0.00013 -0.00013 1.93542 A17 1.91870 -0.00027 0.00000 -0.00158 -0.00157 1.91712 A18 1.81168 0.00019 0.00000 0.00369 0.00369 1.81538 A19 1.93907 0.00007 0.00000 0.00124 0.00124 1.94031 A20 1.93881 -0.00000 0.00000 -0.00036 -0.00036 1.93845 A21 1.93147 -0.00005 0.00000 -0.00078 -0.00078 1.93069 A22 1.88413 -0.00001 0.00000 -0.00016 -0.00016 1.88398 A23 1.88939 -0.00001 0.00000 0.00018 0.00018 1.88957 A24 1.87883 0.00000 0.00000 -0.00013 -0.00013 1.87869 A25 1.85947 0.00229 0.00000 0.02073 0.02073 1.88020 A26 1.95431 -0.00045 0.00000 0.00027 0.00027 1.95458 A27 1.97479 0.00101 0.00000 -0.00064 -0.00064 1.97414 A28 1.97112 -0.00006 0.00000 0.00053 0.00053 1.97165 A29 1.87184 -0.00054 0.00000 -0.00025 -0.00025 1.87159 A30 1.81838 0.00005 0.00000 -0.00054 -0.00054 1.81783 A31 1.86312 -0.00009 0.00000 0.00063 0.00063 1.86374 A32 1.92373 0.00028 0.00000 -0.00169 -0.00169 1.92205 A33 1.96140 0.00011 0.00000 0.00056 0.00056 1.96196 A34 1.92432 -0.00020 0.00000 0.00038 0.00038 1.92470 A35 1.88915 -0.00028 0.00000 -0.00054 -0.00054 1.88861 A36 1.87533 -0.00001 0.00000 0.00084 0.00084 1.87617 A37 1.88734 0.00009 0.00000 0.00049 0.00048 1.88783 A38 3.04352 -0.00063 0.00000 -0.00973 -0.00973 3.03379 A39 3.26183 -0.00091 0.00000 -0.02323 -0.02324 3.23859 D1 -3.01670 0.00003 0.00000 -0.01511 -0.01510 -3.03180 D2 -0.60018 0.00009 0.00000 -0.01485 -0.01484 -0.61503 D3 1.12742 0.00002 0.00000 -0.01645 -0.01645 1.11097 D4 -0.90360 -0.00008 0.00000 -0.01943 -0.01943 -0.92303 D5 1.51292 -0.00002 0.00000 -0.01917 -0.01917 1.49375 D6 -3.04266 -0.00009 0.00000 -0.02077 -0.02077 -3.06343 D7 1.05937 -0.00002 0.00000 -0.01983 -0.01983 1.03955 D8 -2.80729 0.00005 0.00000 -0.01957 -0.01957 -2.82686 D9 -1.07969 -0.00003 0.00000 -0.02117 -0.02117 -1.10086 D10 -1.13897 0.00005 0.00000 -0.00416 -0.00417 -1.14313 D11 0.95876 0.00009 0.00000 -0.00377 -0.00377 0.95499 D12 3.04476 0.00005 0.00000 -0.00469 -0.00469 3.04008 D13 3.10010 -0.00012 0.00000 0.00069 0.00069 3.10079 D14 -1.08535 -0.00009 0.00000 0.00108 0.00108 -1.08427 D15 1.00065 -0.00012 0.00000 0.00017 0.00017 1.00082 D16 1.05540 0.00005 0.00000 0.00047 0.00047 1.05587 D17 -3.13005 0.00009 0.00000 0.00086 0.00086 -3.12919 D18 -1.04405 0.00005 0.00000 -0.00006 -0.00005 -1.04410 D19 3.11655 0.00020 0.00000 0.00012 0.00011 3.11666 D20 -0.91297 0.00006 0.00000 -0.00213 -0.00213 -0.91510 D21 1.03460 0.00032 0.00000 0.00237 0.00238 1.03698 D22 0.70928 0.00009 0.00000 0.00026 0.00026 0.70954 D23 2.96295 -0.00005 0.00000 -0.00198 -0.00198 2.96097 D24 -1.37267 0.00020 0.00000 0.00252 0.00252 -1.37014 D25 -1.08993 0.00015 0.00000 0.00259 0.00259 -1.08735 D26 1.16374 0.00001 0.00000 0.00035 0.00035 1.16408 D27 3.11131 0.00026 0.00000 0.00485 0.00485 3.11616 D28 -2.57109 0.00041 0.00000 0.15339 0.15342 -2.41766 D29 1.54577 0.00055 0.00000 0.16319 0.16317 1.70894 D30 -0.52531 0.00028 0.00000 0.15490 0.15489 -0.37042 D31 2.51949 -0.00042 0.00000 -0.07543 -0.07543 2.44405 D32 -1.64578 -0.00072 0.00000 -0.07603 -0.07603 -1.72181 D33 0.47330 -0.00013 0.00000 -0.07528 -0.07528 0.39801 D34 1.04592 0.00039 0.00000 0.00583 0.00583 1.05175 D35 -3.12848 0.00031 0.00000 0.00434 0.00434 -3.12414 D36 -1.02159 0.00036 0.00000 0.00561 0.00561 -1.01599 D37 -3.07349 0.00009 0.00000 0.00557 0.00557 -3.06792 D38 -0.96471 0.00001 0.00000 0.00408 0.00408 -0.96063 D39 1.14218 0.00006 0.00000 0.00534 0.00534 1.14753 D40 -1.13292 -0.00013 0.00000 0.00512 0.00512 -1.12780 D41 0.97586 -0.00021 0.00000 0.00363 0.00363 0.97949 D42 3.08275 -0.00016 0.00000 0.00489 0.00489 3.08765 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.370755 0.001800 NO RMS Displacement 0.098482 0.001200 NO Predicted change in Energy=-2.064437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009481 -0.035465 0.025466 2 6 0 0.028708 -0.030232 1.534350 3 6 0 1.327197 0.021571 2.159203 4 1 0 1.304482 0.048226 3.251963 5 1 0 2.020528 -0.748191 1.801345 6 1 0 -0.730995 0.602748 1.991371 7 6 0 -1.392550 0.059613 -0.617937 8 1 0 -1.993537 -0.827052 -0.395613 9 1 0 -1.938173 0.938246 -0.251937 10 1 0 -1.306281 0.151942 -1.706507 11 1 0 0.598572 0.844604 -0.241494 12 1 0 0.539237 -0.907686 -0.351303 13 1 0 1.809855 1.097028 1.715205 14 8 0 2.362389 2.220073 1.035252 15 6 0 3.676038 1.929103 0.744057 16 1 0 3.969282 2.290526 -0.271221 17 6 0 4.669324 2.541912 1.751637 18 1 0 4.470037 2.156664 2.760711 19 1 0 5.715962 2.317142 1.498366 20 1 0 4.552160 3.633108 1.785784 21 1 0 3.883380 0.830056 0.713672 22 17 0 -1.049789 -1.888988 2.109638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509377 0.000000 3 C 2.518492 1.441943 0.000000 4 H 3.484794 2.141016 1.093321 0.000000 5 H 2.789743 2.134033 1.096040 1.803135 0.000000 6 H 2.189219 1.089349 2.145248 2.457591 3.071160 7 C 1.528360 2.580772 3.887284 4.717015 4.260818 8 H 2.177245 2.906743 4.274871 4.994782 4.576632 9 H 2.178283 2.827966 4.161314 4.856363 4.767741 10 H 2.171760 3.509778 4.679308 5.604754 4.917614 11 H 1.102505 2.060025 2.640383 3.651954 2.955020 12 H 1.097185 2.141554 2.790527 3.805640 2.617930 13 H 2.729055 2.115634 1.259643 1.927956 1.859203 14 O 3.425330 3.280097 2.677368 3.278704 3.084536 15 C 4.237801 4.215041 3.340415 3.930849 3.320614 16 H 4.618312 4.916719 4.246849 4.953978 4.162568 17 C 5.613712 5.310222 4.205716 4.448777 4.224142 18 H 5.687977 5.100184 3.846801 3.835047 3.919013 19 H 6.362774 6.152749 4.996760 5.261582 4.810852 20 H 6.112750 5.826224 4.856235 5.054550 5.060156 21 H 4.046866 4.033870 3.045863 3.702013 2.672848 22 Cl 2.976838 2.224655 3.050043 3.255810 3.289880 6 7 8 9 10 6 H 0.000000 7 C 2.746113 0.000000 8 H 3.055492 1.093979 0.000000 9 H 2.569488 1.097113 1.772001 0.000000 10 H 3.769414 1.095879 1.774596 1.770123 0.000000 11 H 2.609966 2.173128 3.088238 2.538494 2.500902 12 H 3.063172 2.176823 2.534444 3.091099 2.522960 13 H 2.603171 4.095750 4.756409 4.235867 4.723516 14 O 3.619244 4.636829 5.505128 4.668487 5.025291 15 C 4.768328 5.571409 6.406194 5.787329 5.829844 16 H 5.482747 5.817767 6.729782 6.060285 5.870703 17 C 5.742933 6.965845 7.768804 7.088376 7.306065 18 H 5.482452 7.083983 7.787344 7.185106 7.572372 19 H 6.689205 7.752813 8.538705 7.971869 8.016933 20 H 6.094019 7.340797 8.215696 7.317035 7.657411 21 H 4.793395 5.495653 6.206019 5.902083 5.766255 22 Cl 2.514830 3.369599 2.880043 3.789395 4.335222 11 12 13 14 15 11 H 0.000000 12 H 1.756729 0.000000 13 H 2.315079 3.147031 0.000000 14 O 2.575470 3.876763 1.424381 0.000000 15 C 3.408555 4.368834 2.262326 1.376638 0.000000 16 H 3.667868 4.690435 3.167562 2.072182 1.116874 17 C 4.839881 5.777517 3.203995 2.436953 1.541872 18 H 5.071783 5.875889 3.048357 2.724594 2.179246 19 H 5.602068 6.373326 4.097972 3.386791 2.209264 20 H 5.245614 6.425690 3.735896 2.712022 2.180921 21 H 3.420894 3.916276 2.318156 2.085419 1.118846 22 Cl 3.964523 3.089367 4.153244 5.448087 6.227044 16 17 18 19 20 16 H 0.000000 17 C 2.155274 0.000000 18 H 3.075921 1.098346 0.000000 19 H 2.486572 1.100054 1.780898 0.000000 20 H 2.524587 1.097999 1.771190 1.780115 0.000000 21 H 1.763622 2.150704 2.508869 2.487072 3.074701 22 Cl 6.951827 7.243570 6.874568 7.990030 7.872754 21 22 21 H 0.000000 22 Cl 5.803282 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.041167 1.138402 0.349032 2 6 0 0.987340 -0.179801 -0.384222 3 6 0 -0.117783 -1.055534 -0.082569 4 1 0 -0.128362 -1.986963 -0.655000 5 1 0 -0.245149 -1.253217 0.987946 6 1 0 1.245838 -0.106748 -1.439932 7 6 0 2.132480 2.114205 -0.089980 8 1 0 3.128321 1.717988 0.129344 9 1 0 2.076343 2.309578 -1.168096 10 1 0 2.023043 3.073936 0.427603 11 1 0 0.043846 1.568705 0.160067 12 1 0 1.091251 0.954189 1.429482 13 1 0 -1.120917 -0.356319 -0.385094 14 8 0 -2.205542 0.548368 -0.569458 15 6 0 -3.116253 0.321733 0.437704 16 1 0 -3.549944 1.272792 0.831161 17 6 0 -4.294640 -0.570434 -0.001398 18 1 0 -3.924559 -1.551646 -0.327935 19 1 0 -5.023982 -0.729619 0.806586 20 1 0 -4.819735 -0.115937 -0.851874 21 1 0 -2.660880 -0.163918 1.336923 22 17 0 2.924432 -1.154776 0.111946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6254922 0.5476075 0.4722114 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 436.5522959063 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.32D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999966 0.007100 -0.000294 -0.004074 Ang= 0.94 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9020268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1717. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1113 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1713. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1734 1730. Error on total polarization charges = 0.01168 SCF Done: E(RB3LYP) = -772.563474457 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.16D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.51D+01 1.12D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.67D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.04D-03 3.35D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.78D-07 7.93D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.31D-10 1.95D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.24D-13 5.80D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.03D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 133.60 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050160 -0.000049525 0.000006701 2 6 0.000050093 0.000054006 -0.000009620 3 6 -0.000126914 -0.000159715 -0.000073737 4 1 -0.000022909 0.000041109 0.000003927 5 1 0.000008827 0.000023209 0.000031697 6 1 -0.000003157 0.000013661 -0.000009987 7 6 0.000008845 0.000002118 -0.000025386 8 1 -0.000020366 0.000016603 -0.000012139 9 1 0.000010154 0.000020989 -0.000026524 10 1 0.000019554 0.000022622 -0.000022958 11 1 -0.000112319 -0.000021815 0.000033739 12 1 -0.000039404 -0.000026945 -0.000019293 13 1 -0.000126507 0.000092342 -0.000075450 14 8 0.000077742 -0.000137265 0.000074317 15 6 -0.000042472 0.000094697 0.000030869 16 1 0.000062641 -0.000044597 0.000073791 17 6 0.000077082 0.000004128 0.000011280 18 1 0.000227204 0.000062674 -0.000080017 19 1 0.000043239 -0.000030108 0.000023301 20 1 -0.000139628 -0.000009751 0.000035168 21 1 -0.000005893 0.000005584 0.000024543 22 17 0.000104348 0.000025979 0.000005778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227204 RMS 0.000064080 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000623183 RMS 0.000113945 Search for a saddle point. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03364 0.00211 0.00277 0.00320 0.00414 Eigenvalues --- 0.00478 0.00825 0.01466 0.02903 0.03251 Eigenvalues --- 0.03478 0.03918 0.04013 0.04513 0.04578 Eigenvalues --- 0.04684 0.04726 0.04758 0.05236 0.05372 Eigenvalues --- 0.06287 0.06733 0.07761 0.07987 0.08560 Eigenvalues --- 0.09077 0.10608 0.10709 0.11597 0.12125 Eigenvalues --- 0.12235 0.12553 0.12925 0.13052 0.13728 Eigenvalues --- 0.14968 0.16224 0.16358 0.19097 0.20505 Eigenvalues --- 0.21814 0.23645 0.26136 0.27319 0.27976 Eigenvalues --- 0.29248 0.31250 0.32567 0.33039 0.33068 Eigenvalues --- 0.33500 0.33766 0.33835 0.33916 0.34149 Eigenvalues --- 0.34500 0.34896 0.35396 0.39161 0.41823 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68051 0.52184 0.37204 -0.12315 0.12019 D22 A38 D26 D2 D8 1 -0.09955 0.08360 0.07777 0.07740 0.07596 RFO step: Lambda0=8.500623469D-11 Lambda=-3.16519644D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02076846 RMS(Int)= 0.00017703 Iteration 2 RMS(Cart)= 0.00026063 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85231 0.00004 0.00000 0.00012 0.00012 2.85243 R2 2.88818 0.00002 0.00000 0.00006 0.00006 2.88824 R3 2.08343 -0.00009 0.00000 -0.00029 -0.00029 2.08314 R4 2.07338 0.00001 0.00000 -0.00006 -0.00006 2.07332 R5 2.72488 0.00004 0.00000 -0.00016 -0.00016 2.72472 R6 2.05857 0.00000 0.00000 0.00006 0.00006 2.05863 R7 4.20399 -0.00007 0.00000 -0.00216 -0.00216 4.20183 R8 2.06608 0.00001 0.00000 0.00007 0.00007 2.06615 R9 2.07122 -0.00002 0.00000 -0.00006 -0.00006 2.07116 R10 2.38038 0.00010 0.00000 0.00079 0.00079 2.38117 R11 2.06732 0.00000 0.00000 0.00005 0.00005 2.06737 R12 2.07324 0.00000 0.00000 -0.00001 -0.00001 2.07323 R13 2.07091 0.00002 0.00000 0.00004 0.00004 2.07096 R14 2.69169 0.00003 0.00000 -0.00310 -0.00310 2.68859 R15 2.60147 0.00016 0.00000 -0.00017 -0.00017 2.60130 R16 2.11059 -0.00006 0.00000 0.00023 0.00023 2.11082 R17 2.91372 0.00013 0.00000 0.00020 0.00020 2.91392 R18 2.11431 -0.00001 0.00000 -0.00011 -0.00011 2.11420 R19 2.07557 -0.00014 0.00000 -0.00032 -0.00032 2.07525 R20 2.07880 0.00004 0.00000 0.00007 0.00007 2.07887 R21 2.07492 0.00001 0.00000 0.00002 0.00002 2.07494 A1 2.03032 0.00015 0.00000 0.00035 0.00035 2.03067 A2 1.79809 -0.00004 0.00000 0.00013 0.00013 1.79821 A3 1.91069 -0.00003 0.00000 0.00026 0.00026 1.91095 A4 1.92570 -0.00008 0.00000 -0.00100 -0.00100 1.92470 A5 1.93635 -0.00005 0.00000 -0.00022 -0.00022 1.93612 A6 1.85001 0.00005 0.00000 0.00052 0.00052 1.85053 A7 2.04441 0.00029 0.00000 0.00097 0.00097 2.04538 A8 1.98643 -0.00012 0.00000 -0.00026 -0.00026 1.98617 A9 1.81661 -0.00003 0.00000 -0.00048 -0.00048 1.81614 A10 2.01013 -0.00009 0.00000 -0.00015 -0.00015 2.00998 A11 1.93320 -0.00020 0.00000 -0.00152 -0.00152 1.93168 A12 1.60972 0.00008 0.00000 0.00123 0.00123 1.61095 A13 1.99905 -0.00013 0.00000 -0.00089 -0.00088 1.99817 A14 1.98551 0.00002 0.00000 0.00039 0.00039 1.98590 A15 1.79567 0.00034 0.00000 0.00270 0.00270 1.79836 A16 1.93542 0.00004 0.00000 -0.00029 -0.00029 1.93513 A17 1.91712 -0.00015 0.00000 -0.00161 -0.00161 1.91551 A18 1.81538 -0.00010 0.00000 -0.00013 -0.00013 1.81525 A19 1.94031 0.00004 0.00000 0.00026 0.00026 1.94057 A20 1.93845 -0.00000 0.00000 0.00000 0.00000 1.93846 A21 1.93069 -0.00003 0.00000 -0.00033 -0.00033 1.93035 A22 1.88398 -0.00001 0.00000 0.00017 0.00017 1.88415 A23 1.88957 0.00000 0.00000 0.00006 0.00006 1.88963 A24 1.87869 -0.00000 0.00000 -0.00017 -0.00017 1.87852 A25 1.88020 0.00062 0.00000 0.00634 0.00634 1.88654 A26 1.95458 -0.00008 0.00000 0.00100 0.00100 1.95558 A27 1.97414 0.00032 0.00000 0.00084 0.00084 1.97498 A28 1.97165 -0.00006 0.00000 -0.00039 -0.00039 1.97126 A29 1.87159 -0.00024 0.00000 -0.00198 -0.00198 1.86961 A30 1.81783 0.00003 0.00000 -0.00035 -0.00035 1.81748 A31 1.86374 0.00000 0.00000 0.00070 0.00070 1.86445 A32 1.92205 0.00027 0.00000 0.00310 0.00310 1.92515 A33 1.96196 -0.00000 0.00000 -0.00047 -0.00047 1.96149 A34 1.92470 -0.00016 0.00000 -0.00222 -0.00222 1.92248 A35 1.88861 -0.00014 0.00000 -0.00095 -0.00095 1.88766 A36 1.87617 -0.00005 0.00000 -0.00035 -0.00035 1.87582 A37 1.88783 0.00008 0.00000 0.00087 0.00087 1.88869 A38 3.03379 0.00012 0.00000 0.00529 0.00529 3.03908 A39 3.23859 -0.00002 0.00000 -0.00043 -0.00043 3.23816 D1 -3.03180 -0.00002 0.00000 0.00223 0.00223 -3.02958 D2 -0.61503 0.00004 0.00000 0.00285 0.00285 -0.61218 D3 1.11097 0.00008 0.00000 0.00394 0.00394 1.11491 D4 -0.92303 -0.00007 0.00000 0.00127 0.00127 -0.92176 D5 1.49375 -0.00001 0.00000 0.00189 0.00189 1.49564 D6 -3.06343 0.00003 0.00000 0.00298 0.00298 -3.06046 D7 1.03955 -0.00004 0.00000 0.00202 0.00202 1.04156 D8 -2.82686 0.00002 0.00000 0.00264 0.00264 -2.82422 D9 -1.10086 0.00006 0.00000 0.00373 0.00373 -1.09713 D10 -1.14313 -0.00001 0.00000 0.00173 0.00173 -1.14140 D11 0.95499 0.00000 0.00000 0.00213 0.00213 0.95711 D12 3.04008 -0.00002 0.00000 0.00170 0.00170 3.04178 D13 3.10079 0.00000 0.00000 0.00207 0.00207 3.10286 D14 -1.08427 0.00002 0.00000 0.00247 0.00247 -1.08180 D15 1.00082 -0.00001 0.00000 0.00204 0.00204 1.00286 D16 1.05587 0.00002 0.00000 0.00219 0.00219 1.05806 D17 -3.12919 0.00003 0.00000 0.00259 0.00259 -3.12661 D18 -1.04410 0.00001 0.00000 0.00216 0.00216 -1.04194 D19 3.11666 0.00002 0.00000 0.00048 0.00048 3.11714 D20 -0.91510 -0.00003 0.00000 -0.00040 -0.00040 -0.91550 D21 1.03698 0.00005 0.00000 0.00114 0.00114 1.03812 D22 0.70954 -0.00002 0.00000 -0.00012 -0.00012 0.70942 D23 2.96097 -0.00007 0.00000 -0.00100 -0.00100 2.95996 D24 -1.37014 0.00001 0.00000 0.00054 0.00054 -1.36960 D25 -1.08735 0.00004 0.00000 -0.00067 -0.00067 -1.08802 D26 1.16408 -0.00001 0.00000 -0.00155 -0.00155 1.16253 D27 3.11616 0.00007 0.00000 -0.00001 -0.00001 3.11615 D28 -2.41766 -0.00009 0.00000 0.00236 0.00235 -2.41531 D29 1.70894 -0.00006 0.00000 0.00234 0.00235 1.71129 D30 -0.37042 0.00004 0.00000 0.00453 0.00453 -0.36589 D31 2.44405 -0.00011 0.00000 -0.03800 -0.03800 2.40605 D32 -1.72181 -0.00025 0.00000 -0.03923 -0.03923 -1.76104 D33 0.39801 -0.00005 0.00000 -0.03797 -0.03797 0.36005 D34 1.05175 0.00011 0.00000 0.01461 0.01461 1.06636 D35 -3.12414 0.00011 0.00000 0.01525 0.01525 -3.10889 D36 -1.01599 0.00010 0.00000 0.01449 0.01449 -1.00150 D37 -3.06792 0.00005 0.00000 0.01500 0.01500 -3.05292 D38 -0.96063 0.00005 0.00000 0.01565 0.01565 -0.94498 D39 1.14753 0.00004 0.00000 0.01488 0.01488 1.16241 D40 -1.12780 -0.00002 0.00000 0.01404 0.01404 -1.11376 D41 0.97949 -0.00002 0.00000 0.01469 0.01468 0.99418 D42 3.08765 -0.00003 0.00000 0.01392 0.01392 3.10157 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.078058 0.001800 NO RMS Displacement 0.020735 0.001200 NO Predicted change in Energy=-1.593188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015829 -0.037522 0.022577 2 6 0 0.022435 -0.037596 1.531534 3 6 0 1.320405 0.008506 2.157719 4 1 0 1.295794 0.030919 3.250572 5 1 0 2.012133 -0.761965 1.798380 6 1 0 -0.736042 0.595471 1.990537 7 6 0 -1.398236 0.066547 -0.620934 8 1 0 -2.004509 -0.817008 -0.400469 9 1 0 -1.938793 0.947813 -0.253762 10 1 0 -1.310859 0.160364 -1.709312 11 1 0 0.595602 0.840879 -0.241501 12 1 0 0.528675 -0.910938 -0.357439 13 1 0 1.808836 1.084682 1.720641 14 8 0 2.370904 2.209617 1.055210 15 6 0 3.684069 1.920020 0.760908 16 1 0 3.968404 2.258765 -0.264806 17 6 0 4.682116 2.563617 1.744466 18 1 0 4.505993 2.192993 2.763097 19 1 0 5.728283 2.351371 1.478585 20 1 0 4.546702 3.653105 1.761959 21 1 0 3.897758 0.821844 0.754979 22 17 0 -1.057497 -1.896536 2.099065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509442 0.000000 3 C 2.519221 1.441860 0.000000 4 H 3.484967 2.140380 1.093359 0.000000 5 H 2.791223 2.134201 1.096010 1.802960 0.000000 6 H 2.189122 1.089378 2.145100 2.456576 3.071160 7 C 1.528392 2.581137 3.887839 4.716738 4.262643 8 H 2.177479 2.906652 4.275612 4.994105 4.579452 9 H 2.178311 2.829263 4.161720 4.856296 4.769114 10 H 2.171566 3.509978 4.679801 5.604627 4.919031 11 H 1.102349 2.060071 2.640917 3.652516 2.955805 12 H 1.097156 2.141781 2.792532 3.807008 2.621144 13 H 2.733527 2.118135 1.260062 1.927256 1.859430 14 O 3.436926 3.285141 2.676557 3.274476 3.084043 15 C 4.250453 4.222995 3.345425 3.933317 3.326374 16 H 4.607563 4.906198 4.236058 4.946111 4.148318 17 C 5.639284 5.340813 4.242696 4.488886 4.265117 18 H 5.738687 5.156992 3.909787 3.900971 3.985198 19 H 6.389178 6.186005 5.037819 5.307673 4.858488 20 H 6.120692 5.843232 4.883515 5.089657 5.090994 21 H 4.073216 4.044725 3.044987 3.691038 2.674457 22 Cl 2.975367 2.223511 3.047465 3.252542 3.286379 6 7 8 9 10 6 H 0.000000 7 C 2.745549 0.000000 8 H 3.053034 1.094003 0.000000 9 H 2.570532 1.097108 1.772127 0.000000 10 H 3.769432 1.095903 1.774677 1.770029 0.000000 11 H 2.610650 2.172314 3.087789 2.536680 2.500433 12 H 3.062967 2.176669 2.535290 3.090970 2.521732 13 H 2.605489 4.099375 4.759951 4.238127 4.727731 14 O 3.624005 4.648507 5.515768 4.677504 5.039583 15 C 4.775332 5.583428 6.418726 5.795802 5.843602 16 H 5.475850 5.808052 6.719708 6.050925 5.861783 17 C 5.769800 6.985783 7.793609 7.102125 7.322566 18 H 5.534245 7.129752 7.839318 7.224070 7.613790 19 H 6.718093 7.772751 8.565369 7.984676 8.031981 20 H 6.108090 7.340563 8.220485 7.310499 7.652450 21 H 4.801036 5.523690 6.233591 5.924420 5.799997 22 Cl 2.514997 3.371675 2.882687 3.795102 4.335754 11 12 13 14 15 11 H 0.000000 12 H 1.756924 0.000000 13 H 2.319780 3.152733 0.000000 14 O 2.589710 3.889376 1.422743 0.000000 15 C 3.421695 4.384237 2.266137 1.376547 0.000000 16 H 3.658789 4.678390 3.159779 2.072888 1.116997 17 C 4.859166 5.808753 3.231650 2.437641 1.541980 18 H 5.113412 5.932217 3.096729 2.734184 2.181475 19 H 5.620026 6.406994 4.126155 3.386936 2.209057 20 H 5.247252 6.439478 3.754253 2.705042 2.179409 21 H 3.449285 3.948509 2.316286 2.085027 1.118789 22 Cl 3.962881 3.085735 4.152918 5.450142 6.232111 16 17 18 19 20 16 H 0.000000 17 C 2.153948 0.000000 18 H 3.075959 1.098176 0.000000 19 H 2.478943 1.100093 1.780181 0.000000 20 H 2.527131 1.098010 1.770836 1.780714 0.000000 21 H 1.763432 2.151297 2.506500 2.492766 3.074277 22 Cl 6.936432 7.277490 6.936686 8.029727 7.894251 21 22 21 H 0.000000 22 Cl 5.809536 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.047845 1.138887 0.349867 2 6 0 0.993527 -0.179237 -0.383628 3 6 0 -0.109655 -1.056848 -0.080730 4 1 0 -0.118739 -1.987826 -0.653995 5 1 0 -0.234928 -1.256112 0.989708 6 1 0 1.250325 -0.105530 -1.439738 7 6 0 2.135331 2.117294 -0.092942 8 1 0 3.133062 1.722565 0.120513 9 1 0 2.073153 2.314802 -1.170332 10 1 0 2.026629 3.075823 0.427067 11 1 0 0.049464 1.567849 0.164392 12 1 0 1.102507 0.954712 1.430072 13 1 0 -1.116727 -0.361772 -0.381447 14 8 0 -2.208624 0.531469 -0.566055 15 6 0 -3.119430 0.307150 0.441415 16 1 0 -3.530351 1.259949 0.854937 17 6 0 -4.321164 -0.548686 -0.007008 18 1 0 -3.981001 -1.538197 -0.340393 19 1 0 -5.056807 -0.692453 0.798203 20 1 0 -4.829645 -0.071724 -0.855289 21 1 0 -2.670557 -0.204824 1.329156 22 17 0 2.930229 -1.152962 0.111397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6347648 0.5442803 0.4700352 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 436.2013418217 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.32D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000375 -0.000067 0.000192 Ang= -0.05 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 8957952. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 788. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1358 958. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 788. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1458 981. Error on total polarization charges = 0.01171 SCF Done: E(RB3LYP) = -772.563490626 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.16D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.51D+01 1.12D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.67D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.04D-03 3.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.85D-07 7.79D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.34D-10 1.95D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.18D-13 5.69D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.91D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 6.19D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 133.67 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002451 0.000006567 -0.000001962 2 6 0.000001081 0.000001684 -0.000003922 3 6 -0.000002097 -0.000002910 0.000003910 4 1 -0.000008432 -0.000000546 0.000000112 5 1 -0.000006551 -0.000001394 -0.000000253 6 1 -0.000001598 0.000006558 -0.000005427 7 6 0.000001382 0.000006827 -0.000005391 8 1 -0.000000662 0.000009643 -0.000007553 9 1 0.000002249 0.000006581 -0.000006495 10 1 0.000003390 0.000005006 -0.000005206 11 1 0.000002420 0.000014010 -0.000013620 12 1 0.000001185 0.000004289 -0.000001677 13 1 0.000007074 -0.000003644 -0.000011693 14 8 -0.000021887 -0.000010667 -0.000005307 15 6 -0.000001404 -0.000023037 0.000019791 16 1 0.000004550 -0.000015477 0.000004851 17 6 0.000009290 0.000008478 0.000002644 18 1 0.000010551 0.000018681 0.000011742 19 1 0.000000733 -0.000008258 0.000006673 20 1 0.000006958 -0.000006740 0.000007395 21 1 0.000006648 -0.000010233 0.000011690 22 17 -0.000017330 -0.000005416 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023037 RMS 0.000008487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117622 RMS 0.000019866 Search for a saddle point. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03391 0.00088 0.00212 0.00261 0.00324 Eigenvalues --- 0.00465 0.00792 0.01463 0.02888 0.03250 Eigenvalues --- 0.03452 0.03921 0.04006 0.04497 0.04578 Eigenvalues --- 0.04682 0.04726 0.04755 0.05235 0.05372 Eigenvalues --- 0.06219 0.06316 0.07730 0.07991 0.08577 Eigenvalues --- 0.09082 0.10608 0.10705 0.11515 0.12131 Eigenvalues --- 0.12177 0.12551 0.12891 0.13061 0.13644 Eigenvalues --- 0.14929 0.16222 0.16362 0.19023 0.20476 Eigenvalues --- 0.21774 0.23599 0.26099 0.27310 0.27958 Eigenvalues --- 0.29244 0.31243 0.32590 0.33035 0.33110 Eigenvalues --- 0.33499 0.33771 0.33841 0.33959 0.34144 Eigenvalues --- 0.34492 0.34892 0.35390 0.39161 0.41872 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68161 0.51960 0.37271 -0.12320 0.12104 D22 A38 D26 D2 D8 1 -0.09837 0.08778 0.07736 0.07579 0.07521 RFO step: Lambda0=1.244143677D-14 Lambda=-1.25687954D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04628228 RMS(Int)= 0.00104222 Iteration 2 RMS(Cart)= 0.00147292 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85243 0.00001 0.00000 0.00000 0.00000 2.85244 R2 2.88824 0.00000 0.00000 0.00001 0.00001 2.88825 R3 2.08314 0.00001 0.00000 -0.00002 -0.00002 2.08312 R4 2.07332 -0.00000 0.00000 -0.00005 -0.00005 2.07327 R5 2.72472 0.00001 0.00000 -0.00021 -0.00021 2.72451 R6 2.05863 -0.00000 0.00000 -0.00004 -0.00004 2.05859 R7 4.20183 0.00002 0.00000 0.00098 0.00098 4.20281 R8 2.06615 -0.00000 0.00000 -0.00004 -0.00004 2.06611 R9 2.07116 0.00000 0.00000 -0.00002 -0.00002 2.07113 R10 2.38117 -0.00001 0.00000 0.00095 0.00095 2.38213 R11 2.06737 -0.00000 0.00000 0.00005 0.00005 2.06742 R12 2.07323 0.00000 0.00000 0.00003 0.00003 2.07326 R13 2.07096 -0.00000 0.00000 -0.00001 -0.00001 2.07095 R14 2.68859 -0.00001 0.00000 -0.00248 -0.00248 2.68611 R15 2.60130 0.00001 0.00000 0.00031 0.00031 2.60160 R16 2.11082 -0.00000 0.00000 0.00030 0.00030 2.11112 R17 2.91392 0.00003 0.00000 -0.00005 -0.00005 2.91387 R18 2.11420 0.00001 0.00000 -0.00011 -0.00011 2.11409 R19 2.07525 -0.00000 0.00000 -0.00007 -0.00007 2.07518 R20 2.07887 -0.00000 0.00000 -0.00007 -0.00007 2.07881 R21 2.07494 -0.00000 0.00000 0.00007 0.00007 2.07501 A1 2.03067 -0.00002 0.00000 -0.00076 -0.00076 2.02991 A2 1.79821 0.00001 0.00000 0.00051 0.00051 1.79872 A3 1.91095 0.00001 0.00000 0.00015 0.00015 1.91110 A4 1.92470 -0.00001 0.00000 0.00064 0.00064 1.92534 A5 1.93612 0.00001 0.00000 -0.00003 -0.00003 1.93610 A6 1.85053 -0.00000 0.00000 -0.00045 -0.00045 1.85008 A7 2.04538 0.00002 0.00000 0.00028 0.00028 2.04566 A8 1.98617 -0.00002 0.00000 0.00025 0.00025 1.98642 A9 1.81614 0.00000 0.00000 -0.00078 -0.00078 1.81536 A10 2.00998 -0.00001 0.00000 0.00003 0.00003 2.01001 A11 1.93168 -0.00000 0.00000 0.00028 0.00028 1.93196 A12 1.61095 0.00000 0.00000 -0.00033 -0.00033 1.61062 A13 1.99817 -0.00001 0.00000 0.00011 0.00011 1.99828 A14 1.98590 0.00003 0.00000 -0.00001 -0.00001 1.98589 A15 1.79836 -0.00005 0.00000 -0.00118 -0.00119 1.79718 A16 1.93513 -0.00001 0.00000 -0.00008 -0.00008 1.93505 A17 1.91551 0.00003 0.00000 0.00235 0.00236 1.91787 A18 1.81525 0.00000 0.00000 -0.00124 -0.00124 1.81401 A19 1.94057 0.00000 0.00000 -0.00011 -0.00011 1.94046 A20 1.93846 -0.00000 0.00000 -0.00011 -0.00011 1.93835 A21 1.93035 0.00000 0.00000 0.00028 0.00028 1.93063 A22 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A23 1.88963 -0.00000 0.00000 0.00000 0.00000 1.88964 A24 1.87852 -0.00000 0.00000 -0.00006 -0.00006 1.87847 A25 1.88654 0.00002 0.00000 -0.00300 -0.00300 1.88354 A26 1.95558 -0.00000 0.00000 0.00199 0.00199 1.95757 A27 1.97498 0.00002 0.00000 -0.00093 -0.00093 1.97405 A28 1.97126 -0.00001 0.00000 -0.00092 -0.00092 1.97034 A29 1.86961 -0.00003 0.00000 -0.00090 -0.00090 1.86872 A30 1.81748 0.00000 0.00000 -0.00023 -0.00023 1.81725 A31 1.86445 0.00002 0.00000 0.00099 0.00099 1.86544 A32 1.92515 0.00004 0.00000 0.00085 0.00085 1.92600 A33 1.96149 -0.00001 0.00000 -0.00026 -0.00026 1.96123 A34 1.92248 -0.00000 0.00000 -0.00017 -0.00017 1.92231 A35 1.88766 -0.00001 0.00000 0.00049 0.00049 1.88815 A36 1.87582 -0.00002 0.00000 -0.00074 -0.00074 1.87508 A37 1.88869 -0.00000 0.00000 -0.00021 -0.00021 1.88849 A38 3.03908 -0.00012 0.00000 -0.00047 -0.00047 3.03862 A39 3.23816 0.00001 0.00000 0.00713 0.00713 3.24529 D1 -3.02958 0.00001 0.00000 0.00492 0.00492 -3.02466 D2 -0.61218 0.00000 0.00000 0.00565 0.00565 -0.60652 D3 1.11491 -0.00000 0.00000 0.00499 0.00499 1.11990 D4 -0.92176 0.00000 0.00000 0.00565 0.00565 -0.91611 D5 1.49564 -0.00001 0.00000 0.00638 0.00638 1.50202 D6 -3.06046 -0.00001 0.00000 0.00571 0.00571 -3.05474 D7 1.04156 0.00001 0.00000 0.00544 0.00544 1.04701 D8 -2.82422 -0.00000 0.00000 0.00618 0.00618 -2.81804 D9 -1.09713 -0.00000 0.00000 0.00551 0.00551 -1.09162 D10 -1.14140 0.00000 0.00000 -0.00146 -0.00146 -1.14286 D11 0.95711 -0.00000 0.00000 -0.00161 -0.00161 0.95550 D12 3.04178 -0.00000 0.00000 -0.00158 -0.00158 3.04020 D13 3.10286 0.00000 0.00000 -0.00209 -0.00209 3.10078 D14 -1.08180 -0.00000 0.00000 -0.00224 -0.00224 -1.08404 D15 1.00286 -0.00000 0.00000 -0.00220 -0.00220 1.00066 D16 1.05806 0.00000 0.00000 -0.00191 -0.00191 1.05615 D17 -3.12661 0.00000 0.00000 -0.00206 -0.00206 -3.12867 D18 -1.04194 -0.00000 0.00000 -0.00202 -0.00202 -1.04397 D19 3.11714 -0.00002 0.00000 -0.00029 -0.00029 3.11685 D20 -0.91550 -0.00001 0.00000 -0.00031 -0.00031 -0.91581 D21 1.03812 -0.00002 0.00000 -0.00244 -0.00244 1.03569 D22 0.70942 -0.00001 0.00000 -0.00112 -0.00112 0.70830 D23 2.95996 0.00000 0.00000 -0.00114 -0.00114 2.95883 D24 -1.36960 -0.00001 0.00000 -0.00327 -0.00327 -1.37287 D25 -1.08802 -0.00000 0.00000 -0.00090 -0.00090 -1.08892 D26 1.16253 0.00001 0.00000 -0.00092 -0.00092 1.16161 D27 3.11615 -0.00001 0.00000 -0.00305 -0.00305 3.11310 D28 -2.41531 -0.00004 0.00000 -0.03032 -0.03031 -2.44563 D29 1.71129 -0.00001 0.00000 -0.03294 -0.03294 1.67835 D30 -0.36589 -0.00004 0.00000 -0.03185 -0.03184 -0.39773 D31 2.40605 -0.00005 0.00000 -0.05743 -0.05743 2.34862 D32 -1.76104 -0.00007 0.00000 -0.05780 -0.05780 -1.81885 D33 0.36005 -0.00004 0.00000 -0.05789 -0.05789 0.30215 D34 1.06636 0.00000 0.00000 -0.00436 -0.00436 1.06200 D35 -3.10889 0.00001 0.00000 -0.00332 -0.00332 -3.11221 D36 -1.00150 0.00000 0.00000 -0.00388 -0.00388 -1.00537 D37 -3.05292 -0.00001 0.00000 -0.00309 -0.00309 -3.05601 D38 -0.94498 0.00000 0.00000 -0.00205 -0.00204 -0.94703 D39 1.16241 -0.00001 0.00000 -0.00260 -0.00260 1.15981 D40 -1.11376 -0.00001 0.00000 -0.00330 -0.00330 -1.11706 D41 0.99418 -0.00000 0.00000 -0.00226 -0.00226 0.99192 D42 3.10157 -0.00001 0.00000 -0.00281 -0.00281 3.09876 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.212097 0.001800 NO RMS Displacement 0.046397 0.001200 NO Predicted change in Energy=-6.370645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025793 -0.034887 0.017418 2 6 0 0.021547 -0.053040 1.526010 3 6 0 1.323188 -0.020405 2.145122 4 1 0 1.305065 -0.010567 3.238266 5 1 0 2.009093 -0.789946 1.772899 6 1 0 -0.731524 0.577402 1.997318 7 6 0 -1.411466 0.089971 -0.615289 8 1 0 -2.024128 -0.791020 -0.402210 9 1 0 -1.941564 0.971089 -0.232789 10 1 0 -1.330798 0.197412 -1.702921 11 1 0 0.593007 0.840110 -0.240691 12 1 0 0.507474 -0.909160 -0.376240 13 1 0 1.814265 1.057842 1.714710 14 8 0 2.383447 2.179342 1.052346 15 6 0 3.702999 1.889879 0.787168 16 1 0 3.993792 2.166420 -0.255427 17 6 0 4.682751 2.608995 1.736159 18 1 0 4.500051 2.305230 2.775510 19 1 0 5.734022 2.392636 1.495031 20 1 0 4.534592 3.695554 1.680082 21 1 0 3.930420 0.796491 0.853040 22 17 0 -1.064095 -1.914398 2.076496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509444 0.000000 3 C 2.519342 1.441747 0.000000 4 H 3.485059 2.140337 1.093338 0.000000 5 H 2.791521 2.134087 1.095997 1.802883 0.000000 6 H 2.189283 1.089359 2.145008 2.456288 3.070991 7 C 1.528397 2.580531 3.887208 4.715881 4.263558 8 H 2.177423 2.906447 4.276362 4.994567 4.582355 9 H 2.178250 2.827723 4.158861 4.853089 4.767780 10 H 2.171766 3.509638 4.679585 5.604137 4.920475 11 H 1.102339 2.060465 2.639271 3.651550 2.952444 12 H 1.097130 2.141874 2.795093 3.808973 2.624476 13 H 2.731422 2.117429 1.260566 1.929250 1.858942 14 O 3.431956 3.284275 2.675294 3.276715 3.078313 15 C 4.266278 4.227755 3.340169 3.920417 3.320007 16 H 4.590998 4.886539 4.204399 4.916749 4.097956 17 C 5.666971 5.371910 4.285751 4.530695 4.324650 18 H 5.793659 5.213414 3.987283 3.973034 4.097586 19 H 6.422747 6.214071 5.069601 5.331971 4.907253 20 H 6.121907 5.868839 4.933329 5.156852 5.148443 21 H 4.128083 4.056338 3.022326 3.637737 2.656015 22 Cl 2.974969 2.224029 3.048120 3.253797 3.286495 6 7 8 9 10 6 H 0.000000 7 C 2.743288 0.000000 8 H 3.049777 1.094030 0.000000 9 H 2.567600 1.097123 1.772159 0.000000 10 H 3.767664 1.095898 1.774697 1.769999 0.000000 11 H 2.613825 2.172773 3.088052 2.537965 2.500441 12 H 3.062476 2.176634 2.534489 3.090906 2.522663 13 H 2.606095 4.095242 4.757405 4.231611 4.723554 14 O 3.627979 4.641965 5.510490 4.670885 5.031417 15 C 4.780383 5.600385 6.434425 5.809095 5.865501 16 H 5.470691 5.801548 6.706964 6.054568 5.858626 17 C 5.788778 7.001019 7.817605 7.102186 7.335242 18 H 5.564202 7.165956 7.889840 7.233547 7.648401 19 H 6.734290 7.798316 8.597912 7.995048 8.059628 20 H 6.128253 7.322880 8.214749 7.281648 7.621320 21 H 4.805319 5.584882 6.289076 5.974086 5.879817 22 Cl 2.515142 3.373999 2.885763 3.798524 4.337610 11 12 13 14 15 11 H 0.000000 12 H 1.756598 0.000000 13 H 2.315701 3.154184 0.000000 14 O 2.582859 3.885741 1.421428 0.000000 15 C 3.439558 4.404489 2.262728 1.376709 0.000000 16 H 3.650296 4.650614 3.140180 2.074524 1.117157 17 C 4.874720 5.854280 3.261096 2.437007 1.541955 18 H 5.148693 6.017185 3.145588 2.732244 2.182044 19 H 5.643856 6.459128 4.146617 3.386417 2.208821 20 H 5.232497 6.453645 3.789314 2.705620 2.179290 21 H 3.512332 4.017080 2.299759 2.084496 1.118730 22 Cl 3.962658 3.081598 4.153318 5.449141 6.233785 16 17 18 19 20 16 H 0.000000 17 C 2.153358 0.000000 18 H 3.076060 1.098136 0.000000 19 H 2.478645 1.100057 1.780436 0.000000 20 H 2.525254 1.098045 1.770355 1.780581 0.000000 21 H 1.763356 2.151993 2.509316 2.492552 3.074669 22 Cl 6.904576 7.321418 7.018091 8.068646 7.935616 21 22 21 H 0.000000 22 Cl 5.812997 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.053401 1.138930 0.351076 2 6 0 0.997923 -0.179804 -0.381238 3 6 0 -0.102026 -1.059347 -0.072775 4 1 0 -0.112193 -1.990546 -0.645621 5 1 0 -0.221746 -1.258503 0.998306 6 1 0 1.250222 -0.106777 -1.438459 7 6 0 2.133119 2.120842 -0.102857 8 1 0 3.134191 1.730502 0.103035 9 1 0 2.061073 2.315692 -1.180133 10 1 0 2.025053 3.080131 0.415873 11 1 0 0.051494 1.563743 0.175386 12 1 0 1.119148 0.955729 1.430802 13 1 0 -1.111436 -0.363939 -0.366931 14 8 0 -2.205540 0.527866 -0.534487 15 6 0 -3.121270 0.266319 0.459676 16 1 0 -3.499104 1.200946 0.941083 17 6 0 -4.352841 -0.514097 -0.042132 18 1 0 -4.048352 -1.487550 -0.449048 19 1 0 -5.089966 -0.690680 0.755107 20 1 0 -4.847993 0.040054 -0.850491 21 1 0 -2.687586 -0.321157 1.307229 22 17 0 2.939510 -1.148684 0.106427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6527268 0.5408758 0.4678363 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 435.9374068087 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.32D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003491 -0.000134 0.000018 Ang= -0.40 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1431 826. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1727 1725. Error on total polarization charges = 0.01165 SCF Done: E(RB3LYP) = -772.563498980 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.16D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.51D+01 1.12D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.60D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.03D-03 3.33D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.77D-07 7.37D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.31D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.13D-13 5.74D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.87D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 133.66 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005114 0.000006854 -0.000004600 2 6 -0.000009794 0.000004953 -0.000003631 3 6 0.000020282 0.000009540 0.000018319 4 1 -0.000020832 0.000012727 0.000007879 5 1 -0.000011015 0.000002238 0.000013616 6 1 -0.000002431 0.000021530 -0.000012368 7 6 0.000004564 0.000004316 -0.000008940 8 1 -0.000002158 0.000010418 -0.000002230 9 1 0.000004924 0.000001669 -0.000017530 10 1 0.000009880 -0.000011080 -0.000007646 11 1 -0.000008046 0.000007024 -0.000023500 12 1 0.000005051 -0.000001697 0.000007307 13 1 0.000006295 0.000007795 -0.000014417 14 8 -0.000042965 -0.000121088 0.000061408 15 6 0.000079846 0.000021788 -0.000012050 16 1 0.000010077 0.000004161 -0.000008511 17 6 -0.000026565 0.000062342 0.000013039 18 1 -0.000034602 -0.000047200 -0.000020126 19 1 -0.000001970 -0.000012048 0.000006504 20 1 0.000030444 -0.000005298 -0.000001288 21 1 -0.000004520 0.000027910 -0.000013574 22 17 -0.000011578 -0.000006853 0.000022339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121088 RMS 0.000025654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000238523 RMS 0.000036123 Search for a saddle point. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03381 0.00184 0.00213 0.00276 0.00335 Eigenvalues --- 0.00454 0.00802 0.01467 0.02902 0.03254 Eigenvalues --- 0.03523 0.03921 0.04009 0.04535 0.04601 Eigenvalues --- 0.04693 0.04726 0.04951 0.05264 0.05413 Eigenvalues --- 0.06289 0.06623 0.07749 0.08088 0.08782 Eigenvalues --- 0.09135 0.10648 0.10713 0.11501 0.12201 Eigenvalues --- 0.12295 0.12549 0.12905 0.13115 0.13776 Eigenvalues --- 0.14886 0.16217 0.16347 0.19040 0.20437 Eigenvalues --- 0.21752 0.23577 0.26152 0.27332 0.27924 Eigenvalues --- 0.29249 0.31229 0.32597 0.33044 0.33116 Eigenvalues --- 0.33496 0.33774 0.33845 0.33982 0.34144 Eigenvalues --- 0.34496 0.34886 0.35391 0.39156 0.41806 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68039 0.52125 0.37398 -0.12334 0.12080 D22 A38 D26 D2 A9 1 -0.09932 0.08163 0.07734 0.07611 -0.07531 RFO step: Lambda0=2.232354844D-08 Lambda=-4.13238720D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967142 RMS(Int)= 0.00005052 Iteration 2 RMS(Cart)= 0.00007487 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85244 0.00003 0.00000 0.00010 0.00010 2.85254 R2 2.88825 0.00000 0.00000 0.00002 0.00002 2.88828 R3 2.08312 0.00001 0.00000 -0.00000 -0.00000 2.08312 R4 2.07327 -0.00000 0.00000 0.00000 0.00000 2.07328 R5 2.72451 0.00002 0.00000 0.00023 0.00023 2.72474 R6 2.05859 0.00001 0.00000 0.00003 0.00003 2.05862 R7 4.20281 0.00002 0.00000 -0.00068 -0.00068 4.20213 R8 2.06611 0.00001 0.00000 0.00003 0.00003 2.06614 R9 2.07113 -0.00001 0.00000 -0.00001 -0.00001 2.07113 R10 2.38213 -0.00003 0.00000 -0.00043 -0.00043 2.38169 R11 2.06742 -0.00000 0.00000 -0.00001 -0.00001 2.06741 R12 2.07326 -0.00000 0.00000 -0.00001 -0.00001 2.07325 R13 2.07095 0.00000 0.00000 0.00000 0.00000 2.07095 R14 2.68611 -0.00004 0.00000 0.00036 0.00036 2.68647 R15 2.60160 0.00004 0.00000 -0.00006 -0.00006 2.60154 R16 2.11112 0.00001 0.00000 -0.00004 -0.00004 2.11108 R17 2.91387 -0.00003 0.00000 -0.00001 -0.00001 2.91387 R18 2.11409 -0.00003 0.00000 0.00003 0.00003 2.11412 R19 2.07518 -0.00000 0.00000 -0.00004 -0.00004 2.07514 R20 2.07881 -0.00000 0.00000 0.00002 0.00002 2.07883 R21 2.07501 -0.00001 0.00000 -0.00004 -0.00004 2.07497 A1 2.02991 0.00002 0.00000 0.00007 0.00007 2.02997 A2 1.79872 0.00002 0.00000 0.00008 0.00008 1.79880 A3 1.91110 -0.00002 0.00000 -0.00005 -0.00005 1.91105 A4 1.92534 -0.00003 0.00000 -0.00033 -0.00033 1.92501 A5 1.93610 0.00000 0.00000 0.00008 0.00008 1.93618 A6 1.85008 0.00000 0.00000 0.00016 0.00016 1.85024 A7 2.04566 0.00000 0.00000 -0.00001 -0.00001 2.04565 A8 1.98642 -0.00001 0.00000 -0.00021 -0.00021 1.98621 A9 1.81536 0.00002 0.00000 0.00049 0.00049 1.81585 A10 2.01001 0.00000 0.00000 -0.00020 -0.00020 2.00981 A11 1.93196 -0.00002 0.00000 -0.00029 -0.00029 1.93167 A12 1.61062 0.00000 0.00000 0.00040 0.00040 1.61102 A13 1.99828 0.00001 0.00000 -0.00025 -0.00025 1.99803 A14 1.98589 0.00001 0.00000 -0.00000 -0.00000 1.98589 A15 1.79718 -0.00003 0.00000 -0.00032 -0.00032 1.79686 A16 1.93505 -0.00001 0.00000 0.00003 0.00003 1.93508 A17 1.91787 -0.00000 0.00000 -0.00046 -0.00046 1.91741 A18 1.81401 0.00003 0.00000 0.00108 0.00108 1.81509 A19 1.94046 0.00001 0.00000 0.00010 0.00010 1.94056 A20 1.93835 0.00000 0.00000 0.00001 0.00001 1.93836 A21 1.93063 -0.00001 0.00000 -0.00008 -0.00008 1.93055 A22 1.88415 -0.00000 0.00000 -0.00001 -0.00001 1.88414 A23 1.88964 -0.00000 0.00000 -0.00002 -0.00002 1.88961 A24 1.87847 0.00000 0.00000 -0.00000 -0.00000 1.87846 A25 1.88354 0.00024 0.00000 0.00293 0.00293 1.88646 A26 1.95757 0.00001 0.00000 -0.00047 -0.00047 1.95710 A27 1.97405 -0.00004 0.00000 0.00015 0.00015 1.97420 A28 1.97034 0.00002 0.00000 0.00032 0.00032 1.97066 A29 1.86872 0.00003 0.00000 0.00021 0.00021 1.86893 A30 1.81725 -0.00001 0.00000 -0.00004 -0.00004 1.81722 A31 1.86544 -0.00000 0.00000 -0.00018 -0.00018 1.86526 A32 1.92600 -0.00009 0.00000 -0.00060 -0.00060 1.92540 A33 1.96123 -0.00000 0.00000 0.00000 0.00000 1.96123 A34 1.92231 0.00005 0.00000 0.00032 0.00032 1.92264 A35 1.88815 0.00003 0.00000 -0.00010 -0.00010 1.88805 A36 1.87508 0.00003 0.00000 0.00037 0.00037 1.87545 A37 1.88849 -0.00001 0.00000 0.00003 0.00003 1.88852 A38 3.03862 0.00002 0.00000 -0.00095 -0.00095 3.03767 A39 3.24529 -0.00018 0.00000 -0.00415 -0.00415 3.24114 D1 -3.02466 0.00000 0.00000 -0.00013 -0.00013 -3.02479 D2 -0.60652 0.00000 0.00000 -0.00074 -0.00074 -0.60727 D3 1.11990 0.00001 0.00000 -0.00012 -0.00012 1.11977 D4 -0.91611 -0.00001 0.00000 -0.00044 -0.00044 -0.91655 D5 1.50202 -0.00001 0.00000 -0.00106 -0.00106 1.50097 D6 -3.05474 0.00000 0.00000 -0.00044 -0.00044 -3.05518 D7 1.04701 -0.00000 0.00000 -0.00025 -0.00025 1.04676 D8 -2.81804 -0.00000 0.00000 -0.00086 -0.00086 -2.81891 D9 -1.09162 0.00001 0.00000 -0.00024 -0.00024 -1.09187 D10 -1.14286 0.00001 0.00000 0.00221 0.00221 -1.14065 D11 0.95550 0.00001 0.00000 0.00227 0.00227 0.95777 D12 3.04020 0.00001 0.00000 0.00222 0.00222 3.04242 D13 3.10078 -0.00001 0.00000 0.00231 0.00231 3.10308 D14 -1.08404 -0.00000 0.00000 0.00237 0.00237 -1.08167 D15 1.00066 -0.00000 0.00000 0.00232 0.00232 1.00298 D16 1.05615 0.00000 0.00000 0.00226 0.00226 1.05841 D17 -3.12867 0.00001 0.00000 0.00233 0.00233 -3.12634 D18 -1.04397 0.00001 0.00000 0.00228 0.00228 -1.04169 D19 3.11685 -0.00000 0.00000 0.00030 0.00030 3.11715 D20 -0.91581 0.00000 0.00000 0.00012 0.00012 -0.91569 D21 1.03569 0.00002 0.00000 0.00120 0.00120 1.03688 D22 0.70830 -0.00000 0.00000 0.00093 0.00093 0.70922 D23 2.95883 0.00000 0.00000 0.00074 0.00074 2.95957 D24 -1.37287 0.00002 0.00000 0.00182 0.00182 -1.37104 D25 -1.08892 0.00001 0.00000 0.00071 0.00071 -1.08821 D26 1.16161 0.00001 0.00000 0.00053 0.00053 1.16214 D27 3.11310 0.00003 0.00000 0.00161 0.00161 3.11471 D28 -2.44563 -0.00003 0.00000 -0.00073 -0.00073 -2.44636 D29 1.67835 0.00004 0.00000 0.00128 0.00128 1.67963 D30 -0.39773 0.00000 0.00000 -0.00025 -0.00025 -0.39799 D31 2.34862 0.00004 0.00000 0.01576 0.01576 2.36438 D32 -1.81885 0.00006 0.00000 0.01580 0.01580 -1.80305 D33 0.30215 0.00004 0.00000 0.01592 0.01592 0.31807 D34 1.06200 0.00000 0.00000 0.00002 0.00002 1.06202 D35 -3.11221 -0.00002 0.00000 -0.00053 -0.00053 -3.11274 D36 -1.00537 -0.00001 0.00000 -0.00026 -0.00026 -1.00563 D37 -3.05601 0.00001 0.00000 -0.00033 -0.00033 -3.05634 D38 -0.94703 -0.00001 0.00000 -0.00088 -0.00088 -0.94791 D39 1.15981 0.00000 0.00000 -0.00061 -0.00061 1.15920 D40 -1.11706 0.00002 0.00000 -0.00036 -0.00036 -1.11742 D41 0.99192 -0.00001 0.00000 -0.00091 -0.00091 0.99101 D42 3.09876 0.00000 0.00000 -0.00064 -0.00064 3.09812 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.042950 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-2.055029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025074 -0.038160 0.018047 2 6 0 0.022201 -0.050540 1.526753 3 6 0 1.324016 -0.018453 2.145809 4 1 0 1.305636 -0.004618 3.238919 5 1 0 2.008206 -0.790925 1.776520 6 1 0 -0.729135 0.583989 1.995375 7 6 0 -1.410434 0.087208 -0.615274 8 1 0 -2.025855 -0.790580 -0.397006 9 1 0 -1.937767 0.972219 -0.237991 10 1 0 -1.329467 0.187961 -1.703524 11 1 0 0.595321 0.834674 -0.243524 12 1 0 0.506436 -0.915058 -0.372137 13 1 0 1.816558 1.057584 1.712225 14 8 0 2.382689 2.179486 1.047521 15 6 0 3.703088 1.896261 0.780002 16 1 0 3.994237 2.188371 -0.258218 17 6 0 4.680442 2.603397 1.740393 18 1 0 4.496552 2.284052 2.774833 19 1 0 5.732380 2.391902 1.497803 20 1 0 4.530895 3.690431 1.699749 21 1 0 3.932750 0.802500 0.830312 22 17 0 -1.067332 -1.906752 2.085420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509497 0.000000 3 C 2.519485 1.441868 0.000000 4 H 3.485101 2.140286 1.093352 0.000000 5 H 2.791614 2.134190 1.095994 1.802913 0.000000 6 H 2.189200 1.089376 2.144993 2.456247 3.071045 7 C 1.528410 2.580639 3.887411 4.715960 4.263672 8 H 2.177505 2.905691 4.275947 4.993647 4.582342 9 H 2.178260 2.828752 4.159708 4.854151 4.768400 10 H 2.171723 3.509784 4.679845 5.604338 4.920263 11 H 1.102338 2.060570 2.639647 3.651899 2.952862 12 H 1.097131 2.141882 2.795065 3.808851 2.624395 13 H 2.731758 2.117087 1.260336 1.928758 1.859529 14 O 3.431486 3.282466 2.675437 3.276062 3.081399 15 C 4.268694 4.230437 3.345376 3.925225 3.329661 16 H 4.603111 4.896521 4.216575 4.926231 4.118335 17 C 5.664467 5.365467 4.278324 4.520690 4.320136 18 H 5.782529 5.198831 3.970162 3.954154 4.079703 19 H 6.422083 6.210676 5.065905 5.326430 4.906887 20 H 6.122693 5.861153 4.923298 5.140499 5.143191 21 H 4.126845 4.062647 3.034796 3.654389 2.671738 22 Cl 2.975226 2.223671 3.047600 3.252637 3.286248 6 7 8 9 10 6 H 0.000000 7 C 2.743438 0.000000 8 H 3.048673 1.094027 0.000000 9 H 2.568937 1.097118 1.772147 0.000000 10 H 3.768169 1.095899 1.774680 1.769994 0.000000 11 H 2.613368 2.172547 3.087972 2.536826 2.500929 12 H 3.062497 2.176705 2.535470 3.090945 2.521861 13 H 2.604807 4.095408 4.756964 4.231500 4.724517 14 O 3.623187 4.640075 5.508467 4.666517 5.031354 15 C 4.779518 5.600677 6.436245 5.805981 5.866242 16 H 5.473844 5.809721 6.718253 6.055420 5.867911 17 C 5.779839 6.998511 7.814216 7.097566 7.335796 18 H 5.550276 7.156216 7.877545 7.224851 7.641451 19 H 6.728097 7.797211 8.597016 7.991223 8.060740 20 H 6.115986 7.324066 8.213818 7.279224 7.628460 21 H 4.810227 5.581306 6.288814 5.969342 5.872726 22 Cl 2.515209 3.374514 2.885662 3.800575 4.337354 11 12 13 14 15 11 H 0.000000 12 H 1.756703 0.000000 13 H 2.316477 3.154727 0.000000 14 O 2.582634 3.887410 1.421619 0.000000 15 C 3.439882 4.410161 2.265263 1.376676 0.000000 16 H 3.658599 4.670012 3.147001 2.074155 1.117137 17 C 4.873656 5.853600 3.254560 2.437097 1.541952 18 H 5.141087 6.004894 3.133006 2.731841 2.181586 19 H 5.643275 6.460894 4.142468 3.386488 2.208829 20 H 5.236449 6.457516 3.781490 2.706131 2.179506 21 H 3.506079 4.016904 2.306752 2.084696 1.118744 22 Cl 3.962804 3.082173 4.152515 5.447681 6.238905 16 17 18 19 20 16 H 0.000000 17 C 2.153502 0.000000 18 H 3.075853 1.098117 0.000000 19 H 2.479148 1.100070 1.780367 0.000000 20 H 2.525435 1.098026 1.770561 1.780597 0.000000 21 H 1.763326 2.151865 2.508791 2.492070 3.074711 22 Cl 6.919694 7.314192 6.999638 8.065966 7.925740 21 22 21 H 0.000000 22 Cl 5.823759 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.053874 1.139183 0.352360 2 6 0 0.996863 -0.180061 -0.379027 3 6 0 -0.102702 -1.059344 -0.067898 4 1 0 -0.113665 -1.990979 -0.640048 5 1 0 -0.220497 -1.257701 1.003541 6 1 0 1.246625 -0.107419 -1.436894 7 6 0 2.132940 2.120681 -0.104053 8 1 0 3.134390 1.729446 0.098254 9 1 0 2.057608 2.316670 -1.180892 10 1 0 2.027221 3.079525 0.415983 11 1 0 0.051868 1.564281 0.177934 12 1 0 1.121375 0.956611 1.432086 13 1 0 -1.112119 -0.364355 -0.362032 14 8 0 -2.204286 0.529108 -0.534936 15 6 0 -3.125192 0.275276 0.456396 16 1 0 -3.513397 1.214268 0.920710 17 6 0 -4.347089 -0.522150 -0.042296 18 1 0 -4.031588 -1.499036 -0.432188 19 1 0 -5.088304 -0.692961 0.752422 20 1 0 -4.841055 0.015800 -0.862215 21 1 0 -2.693476 -0.295965 1.315985 22 17 0 2.938656 -1.149562 0.104938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6494789 0.5413105 0.4680023 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 435.9460779371 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.32D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000795 0.000062 -0.000056 Ang= 0.09 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9124608. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1043. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1065 796. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1043. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1126 101. Error on total polarization charges = 0.01166 SCF Done: E(RB3LYP) = -772.563499833 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.16D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.50D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.61D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.03D-03 3.33D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.78D-07 7.43D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.33D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.15D-13 5.67D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.88D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 133.68 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. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001810 -0.000004884 -0.000000748 2 6 -0.000000451 0.000005460 0.000000789 3 6 -0.000010080 0.000001412 -0.000000182 4 1 -0.000006351 0.000007174 0.000002212 5 1 -0.000003081 0.000002736 0.000004798 6 1 -0.000003915 0.000004532 -0.000004610 7 6 0.000003443 -0.000003878 -0.000005507 8 1 0.000003467 -0.000002392 -0.000005117 9 1 0.000003888 0.000001058 -0.000009996 10 1 0.000006829 -0.000004385 -0.000006384 11 1 0.000002358 -0.000005668 0.000001209 12 1 0.000000095 -0.000004226 0.000002891 13 1 -0.000002124 0.000001350 0.000004477 14 8 0.000013205 0.000006054 -0.000006728 15 6 -0.000005766 -0.000002576 -0.000000413 16 1 0.000006875 -0.000008280 0.000002093 17 6 0.000001748 -0.000000480 0.000002097 18 1 -0.000004290 0.000000481 0.000007015 19 1 0.000000909 -0.000004168 0.000007638 20 1 0.000002095 -0.000001467 -0.000000576 21 1 -0.000000997 -0.000004319 0.000010125 22 17 -0.000009670 0.000016463 -0.000005084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016463 RMS 0.000005308 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012153 RMS 0.000003432 Search for a saddle point. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03384 0.00187 0.00213 0.00274 0.00336 Eigenvalues --- 0.00457 0.00799 0.01467 0.02903 0.03252 Eigenvalues --- 0.03513 0.03921 0.04007 0.04532 0.04601 Eigenvalues --- 0.04692 0.04726 0.04938 0.05270 0.05404 Eigenvalues --- 0.06288 0.06581 0.07748 0.08060 0.08681 Eigenvalues --- 0.09109 0.10646 0.10709 0.11498 0.12194 Eigenvalues --- 0.12279 0.12547 0.12903 0.13114 0.13788 Eigenvalues --- 0.14886 0.16219 0.16350 0.19045 0.20448 Eigenvalues --- 0.21744 0.23582 0.26142 0.27323 0.27925 Eigenvalues --- 0.29244 0.31222 0.32598 0.33043 0.33125 Eigenvalues --- 0.33497 0.33773 0.33847 0.33989 0.34143 Eigenvalues --- 0.34493 0.34886 0.35387 0.39142 0.41799 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68027 0.52146 0.37365 -0.12340 0.12076 D22 A38 D26 D2 A9 1 -0.09935 0.08276 0.07724 0.07592 -0.07528 RFO step: Lambda0=7.241345128D-10 Lambda=-1.76905029D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045212 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85254 -0.00001 0.00000 -0.00001 -0.00001 2.85253 R2 2.88828 -0.00000 0.00000 -0.00000 -0.00000 2.88827 R3 2.08312 -0.00000 0.00000 -0.00001 -0.00001 2.08311 R4 2.07328 0.00000 0.00000 -0.00000 -0.00000 2.07328 R5 2.72474 0.00000 0.00000 -0.00003 -0.00003 2.72471 R6 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R7 4.20213 -0.00001 0.00000 -0.00001 -0.00001 4.20212 R8 2.06614 -0.00000 0.00000 -0.00000 -0.00000 2.06614 R9 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R10 2.38169 0.00001 0.00000 0.00009 0.00009 2.38178 R11 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 R12 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R13 2.07095 -0.00000 0.00000 0.00000 0.00000 2.07095 R14 2.68647 0.00001 0.00000 -0.00005 -0.00005 2.68642 R15 2.60154 -0.00001 0.00000 -0.00001 -0.00001 2.60153 R16 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 R17 2.91387 0.00000 0.00000 0.00001 0.00001 2.91388 R18 2.11412 0.00000 0.00000 -0.00000 -0.00000 2.11412 R19 2.07514 0.00000 0.00000 0.00001 0.00001 2.07515 R20 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 R21 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A1 2.02997 -0.00000 0.00000 0.00002 0.00002 2.02999 A2 1.79880 -0.00000 0.00000 -0.00001 -0.00001 1.79879 A3 1.91105 0.00000 0.00000 -0.00001 -0.00001 1.91104 A4 1.92501 0.00000 0.00000 0.00002 0.00002 1.92503 A5 1.93618 -0.00000 0.00000 -0.00002 -0.00002 1.93616 A6 1.85024 0.00000 0.00000 0.00000 0.00000 1.85024 A7 2.04565 0.00000 0.00000 -0.00002 -0.00002 2.04563 A8 1.98621 0.00000 0.00000 0.00003 0.00003 1.98625 A9 1.81585 -0.00001 0.00000 -0.00007 -0.00007 1.81578 A10 2.00981 -0.00000 0.00000 0.00002 0.00002 2.00983 A11 1.93167 0.00001 0.00000 0.00009 0.00009 1.93176 A12 1.61102 -0.00000 0.00000 -0.00006 -0.00006 1.61095 A13 1.99803 -0.00000 0.00000 0.00004 0.00004 1.99806 A14 1.98589 -0.00000 0.00000 0.00001 0.00001 1.98590 A15 1.79686 0.00001 0.00000 0.00000 0.00000 1.79686 A16 1.93508 0.00000 0.00000 0.00001 0.00001 1.93510 A17 1.91741 -0.00000 0.00000 -0.00005 -0.00005 1.91735 A18 1.81509 -0.00000 0.00000 -0.00002 -0.00002 1.81507 A19 1.94056 -0.00000 0.00000 -0.00002 -0.00002 1.94054 A20 1.93836 -0.00000 0.00000 0.00000 0.00000 1.93836 A21 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A22 1.88414 0.00000 0.00000 0.00001 0.00001 1.88415 A23 1.88961 0.00000 0.00000 0.00001 0.00001 1.88962 A24 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A25 1.88646 -0.00001 0.00000 -0.00010 -0.00010 1.88636 A26 1.95710 0.00000 0.00000 0.00002 0.00002 1.95712 A27 1.97420 -0.00000 0.00000 -0.00001 -0.00001 1.97419 A28 1.97066 -0.00000 0.00000 -0.00002 -0.00002 1.97064 A29 1.86893 0.00000 0.00000 0.00001 0.00001 1.86894 A30 1.81722 0.00000 0.00000 0.00001 0.00001 1.81723 A31 1.86526 -0.00000 0.00000 -0.00001 -0.00001 1.86525 A32 1.92540 -0.00000 0.00000 -0.00001 -0.00001 1.92538 A33 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A34 1.92264 0.00000 0.00000 0.00001 0.00001 1.92265 A35 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A36 1.87545 0.00000 0.00000 0.00000 0.00000 1.87545 A37 1.88852 -0.00000 0.00000 -0.00000 -0.00000 1.88852 A38 3.03767 0.00001 0.00000 0.00005 0.00005 3.03773 A39 3.24114 0.00000 0.00000 0.00012 0.00012 3.24127 D1 -3.02479 -0.00000 0.00000 -0.00020 -0.00020 -3.02498 D2 -0.60727 -0.00000 0.00000 -0.00015 -0.00015 -0.60742 D3 1.11977 -0.00001 0.00000 -0.00025 -0.00025 1.11953 D4 -0.91655 0.00000 0.00000 -0.00017 -0.00017 -0.91672 D5 1.50097 0.00000 0.00000 -0.00012 -0.00012 1.50085 D6 -3.05518 -0.00001 0.00000 -0.00022 -0.00022 -3.05539 D7 1.04676 0.00000 0.00000 -0.00017 -0.00017 1.04659 D8 -2.81891 0.00000 0.00000 -0.00012 -0.00012 -2.81903 D9 -1.09187 -0.00000 0.00000 -0.00022 -0.00022 -1.09209 D10 -1.14065 -0.00000 0.00000 -0.00038 -0.00038 -1.14103 D11 0.95777 -0.00000 0.00000 -0.00038 -0.00038 0.95740 D12 3.04242 -0.00000 0.00000 -0.00037 -0.00037 3.04205 D13 3.10308 0.00000 0.00000 -0.00039 -0.00039 3.10269 D14 -1.08167 0.00000 0.00000 -0.00040 -0.00040 -1.08207 D15 1.00298 0.00000 0.00000 -0.00039 -0.00039 1.00259 D16 1.05841 -0.00000 0.00000 -0.00039 -0.00039 1.05802 D17 -3.12634 -0.00000 0.00000 -0.00040 -0.00040 -3.12674 D18 -1.04169 -0.00000 0.00000 -0.00039 -0.00039 -1.04208 D19 3.11715 0.00001 0.00000 0.00020 0.00020 3.11735 D20 -0.91569 0.00000 0.00000 0.00026 0.00026 -0.91543 D21 1.03688 0.00001 0.00000 0.00025 0.00025 1.03713 D22 0.70922 0.00000 0.00000 0.00015 0.00015 0.70937 D23 2.95957 0.00000 0.00000 0.00021 0.00021 2.95978 D24 -1.37104 0.00000 0.00000 0.00019 0.00019 -1.37085 D25 -1.08821 -0.00000 0.00000 0.00017 0.00017 -1.08804 D26 1.16214 -0.00000 0.00000 0.00023 0.00023 1.16236 D27 3.11471 -0.00000 0.00000 0.00021 0.00021 3.11492 D28 -2.44636 -0.00000 0.00000 -0.00063 -0.00063 -2.44699 D29 1.67963 -0.00000 0.00000 -0.00069 -0.00069 1.67894 D30 -0.39799 0.00000 0.00000 -0.00063 -0.00063 -0.39862 D31 2.36438 0.00000 0.00000 -0.00003 -0.00003 2.36435 D32 -1.80305 0.00000 0.00000 -0.00001 -0.00001 -1.80306 D33 0.31807 -0.00000 0.00000 -0.00005 -0.00005 0.31802 D34 1.06202 -0.00000 0.00000 0.00001 0.00001 1.06203 D35 -3.11274 -0.00000 0.00000 -0.00000 -0.00000 -3.11274 D36 -1.00563 -0.00000 0.00000 0.00001 0.00001 -1.00562 D37 -3.05634 0.00000 0.00000 0.00004 0.00004 -3.05630 D38 -0.94791 0.00000 0.00000 0.00002 0.00002 -0.94788 D39 1.15920 0.00000 0.00000 0.00003 0.00003 1.15923 D40 -1.11742 0.00000 0.00000 0.00005 0.00005 -1.11737 D41 0.99101 0.00000 0.00000 0.00004 0.00004 0.99105 D42 3.09812 0.00000 0.00000 0.00005 0.00005 3.09816 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-8.483184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1023 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4419 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0894 -DE/DX = 0.0 ! ! R7 R(2,22) 2.2237 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0934 -DE/DX = 0.0 ! ! R9 R(3,5) 1.096 -DE/DX = 0.0 ! ! R10 R(3,13) 1.2603 -DE/DX = 0.0 ! ! R11 R(7,8) 1.094 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0959 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4216 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3767 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1171 -DE/DX = 0.0 ! ! R17 R(15,17) 1.542 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1187 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0981 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1001 -DE/DX = 0.0 ! ! R21 R(17,20) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3088 -DE/DX = 0.0 ! ! A2 A(2,1,11) 103.0635 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.4951 -DE/DX = 0.0 ! ! A4 A(7,1,11) 110.295 -DE/DX = 0.0 ! ! A5 A(7,1,12) 110.9349 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.0109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2074 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.8017 -DE/DX = 0.0 ! ! A9 A(1,2,22) 104.0404 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.1536 -DE/DX = 0.0 ! ! A11 A(3,2,22) 110.6763 -DE/DX = 0.0 ! ! A12 A(6,2,22) 92.3046 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4785 -DE/DX = 0.0 ! ! A14 A(2,3,5) 113.7832 -DE/DX = 0.0 ! ! A15 A(2,3,13) 102.9522 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.8721 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.8594 -DE/DX = 0.0 ! ! A18 A(5,3,13) 103.9969 -DE/DX = 0.0 ! ! A19 A(1,7,8) 111.186 -DE/DX = 0.0 ! ! A20 A(1,7,9) 111.0597 -DE/DX = 0.0 ! ! A21 A(1,7,10) 110.6126 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.9531 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.2668 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.628 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.0865 -DE/DX = 0.0 ! ! A26 A(14,15,16) 112.1336 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.1133 -DE/DX = 0.0 ! ! A28 A(14,15,21) 112.9104 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.0817 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.1188 -DE/DX = 0.0 ! ! A31 A(17,15,21) 106.8717 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.3171 -DE/DX = 0.0 ! ! A33 A(15,17,19) 112.3702 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.1589 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.1772 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.4554 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.2043 -DE/DX = 0.0 ! ! A38 L(3,13,14,1,-1) 174.0458 -DE/DX = 0.0 ! ! A39 L(3,13,14,1,-2) 185.7038 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -173.3074 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -34.7939 -DE/DX = 0.0 ! ! D3 D(7,1,2,22) 64.1583 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -52.5146 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) 85.999 -DE/DX = 0.0 ! ! D6 D(11,1,2,22) -175.0488 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 59.9749 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -161.5115 -DE/DX = 0.0 ! ! D9 D(12,1,2,22) -62.5593 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -65.3547 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 54.8764 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 174.318 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) 177.7937 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) -61.9752 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) 57.4664 -DE/DX = 0.0 ! ! D16 D(12,1,7,8) 60.6426 -DE/DX = 0.0 ! ! D17 D(12,1,7,9) -179.1262 -DE/DX = 0.0 ! ! D18 D(12,1,7,10) -59.6846 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.5996 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -52.4653 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 59.409 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 40.6356 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 169.5707 -DE/DX = 0.0 ! ! D24 D(6,2,3,13) -78.555 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) -62.3497 -DE/DX = 0.0 ! ! D26 D(22,2,3,5) 66.5854 -DE/DX = 0.0 ! ! D27 D(22,2,3,13) 178.4598 -DE/DX = 0.0 ! ! D28 D(2,3,14,15) -140.166 -DE/DX = 0.0 ! ! D29 D(4,3,14,15) 96.2356 -DE/DX = 0.0 ! ! D30 D(5,3,14,15) -22.8029 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 135.469 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -103.3073 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 18.2242 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 60.849 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) -178.3467 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -57.6185 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -175.1152 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -54.311 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 66.4172 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.0233 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.7809 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 177.5091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025074 -0.038160 0.018047 2 6 0 0.022201 -0.050540 1.526753 3 6 0 1.324016 -0.018453 2.145809 4 1 0 1.305636 -0.004618 3.238919 5 1 0 2.008206 -0.790925 1.776520 6 1 0 -0.729135 0.583989 1.995375 7 6 0 -1.410434 0.087208 -0.615274 8 1 0 -2.025855 -0.790580 -0.397006 9 1 0 -1.937767 0.972219 -0.237991 10 1 0 -1.329467 0.187961 -1.703524 11 1 0 0.595321 0.834674 -0.243524 12 1 0 0.506436 -0.915058 -0.372137 13 1 0 1.816558 1.057584 1.712225 14 8 0 2.382689 2.179486 1.047521 15 6 0 3.703088 1.896261 0.780002 16 1 0 3.994237 2.188371 -0.258218 17 6 0 4.680442 2.603397 1.740393 18 1 0 4.496552 2.284052 2.774833 19 1 0 5.732380 2.391902 1.497803 20 1 0 4.530895 3.690431 1.699749 21 1 0 3.932750 0.802500 0.830312 22 17 0 -1.067332 -1.906752 2.085420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509497 0.000000 3 C 2.519485 1.441868 0.000000 4 H 3.485101 2.140286 1.093352 0.000000 5 H 2.791614 2.134190 1.095994 1.802913 0.000000 6 H 2.189200 1.089376 2.144993 2.456247 3.071045 7 C 1.528410 2.580639 3.887411 4.715960 4.263672 8 H 2.177505 2.905691 4.275947 4.993647 4.582342 9 H 2.178260 2.828752 4.159708 4.854151 4.768400 10 H 2.171723 3.509784 4.679845 5.604338 4.920263 11 H 1.102338 2.060570 2.639647 3.651899 2.952862 12 H 1.097131 2.141882 2.795065 3.808851 2.624395 13 H 2.731758 2.117087 1.260336 1.928758 1.859529 14 O 3.431486 3.282466 2.675437 3.276062 3.081399 15 C 4.268694 4.230437 3.345376 3.925225 3.329661 16 H 4.603111 4.896521 4.216575 4.926231 4.118335 17 C 5.664467 5.365467 4.278324 4.520690 4.320136 18 H 5.782529 5.198831 3.970162 3.954154 4.079703 19 H 6.422083 6.210676 5.065905 5.326430 4.906887 20 H 6.122693 5.861153 4.923298 5.140499 5.143191 21 H 4.126845 4.062647 3.034796 3.654389 2.671738 22 Cl 2.975226 2.223671 3.047600 3.252637 3.286248 6 7 8 9 10 6 H 0.000000 7 C 2.743438 0.000000 8 H 3.048673 1.094027 0.000000 9 H 2.568937 1.097118 1.772147 0.000000 10 H 3.768169 1.095899 1.774680 1.769994 0.000000 11 H 2.613368 2.172547 3.087972 2.536826 2.500929 12 H 3.062497 2.176705 2.535470 3.090945 2.521861 13 H 2.604807 4.095408 4.756964 4.231500 4.724517 14 O 3.623187 4.640075 5.508467 4.666517 5.031354 15 C 4.779518 5.600677 6.436245 5.805981 5.866242 16 H 5.473844 5.809721 6.718253 6.055420 5.867911 17 C 5.779839 6.998511 7.814216 7.097566 7.335796 18 H 5.550276 7.156216 7.877545 7.224851 7.641451 19 H 6.728097 7.797211 8.597016 7.991223 8.060740 20 H 6.115986 7.324066 8.213818 7.279224 7.628460 21 H 4.810227 5.581306 6.288814 5.969342 5.872726 22 Cl 2.515209 3.374514 2.885662 3.800575 4.337354 11 12 13 14 15 11 H 0.000000 12 H 1.756703 0.000000 13 H 2.316477 3.154727 0.000000 14 O 2.582634 3.887410 1.421619 0.000000 15 C 3.439882 4.410161 2.265263 1.376676 0.000000 16 H 3.658599 4.670012 3.147001 2.074155 1.117137 17 C 4.873656 5.853600 3.254560 2.437097 1.541952 18 H 5.141087 6.004894 3.133006 2.731841 2.181586 19 H 5.643275 6.460894 4.142468 3.386488 2.208829 20 H 5.236449 6.457516 3.781490 2.706131 2.179506 21 H 3.506079 4.016904 2.306752 2.084696 1.118744 22 Cl 3.962804 3.082173 4.152515 5.447681 6.238905 16 17 18 19 20 16 H 0.000000 17 C 2.153502 0.000000 18 H 3.075853 1.098117 0.000000 19 H 2.479148 1.100070 1.780367 0.000000 20 H 2.525435 1.098026 1.770561 1.780597 0.000000 21 H 1.763326 2.151865 2.508791 2.492070 3.074711 22 Cl 6.919694 7.314192 6.999638 8.065966 7.925740 21 22 21 H 0.000000 22 Cl 5.823759 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.053874 1.139183 0.352360 2 6 0 0.996863 -0.180061 -0.379027 3 6 0 -0.102702 -1.059344 -0.067898 4 1 0 -0.113665 -1.990979 -0.640048 5 1 0 -0.220497 -1.257701 1.003541 6 1 0 1.246625 -0.107419 -1.436894 7 6 0 2.132940 2.120681 -0.104053 8 1 0 3.134390 1.729446 0.098254 9 1 0 2.057608 2.316670 -1.180892 10 1 0 2.027221 3.079525 0.415983 11 1 0 0.051868 1.564281 0.177934 12 1 0 1.121375 0.956611 1.432086 13 1 0 -1.112119 -0.364355 -0.362032 14 8 0 -2.204286 0.529108 -0.534936 15 6 0 -3.125192 0.275276 0.456396 16 1 0 -3.513397 1.214268 0.920710 17 6 0 -4.347089 -0.522150 -0.042296 18 1 0 -4.031588 -1.499036 -0.432188 19 1 0 -5.088304 -0.692961 0.752422 20 1 0 -4.841055 0.015800 -0.862215 21 1 0 -2.693476 -0.295965 1.315985 22 17 0 2.938656 -1.149562 0.104938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6494789 0.5413105 0.4680023 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46653 -19.02641 -10.22930 -10.18131 -10.17612 Alpha occ. eigenvalues -- -10.16560 -10.14541 -10.13895 -9.38118 -7.14199 Alpha occ. eigenvalues -- -7.13728 -7.13720 -0.88956 -0.79874 -0.72730 Alpha occ. eigenvalues -- -0.70867 -0.68994 -0.61674 -0.55440 -0.55017 Alpha occ. eigenvalues -- -0.44646 -0.43079 -0.42291 -0.41630 -0.39903 Alpha occ. eigenvalues -- -0.37434 -0.36148 -0.34583 -0.34007 -0.33833 Alpha occ. eigenvalues -- -0.32563 -0.32012 -0.30511 -0.26894 -0.25560 Alpha occ. eigenvalues -- -0.25412 -0.17297 -0.16246 Alpha virt. eigenvalues -- -0.01136 0.11777 0.12267 0.13686 0.14380 Alpha virt. eigenvalues -- 0.16717 0.17315 0.17931 0.18639 0.19067 Alpha virt. eigenvalues -- 0.19702 0.20417 0.21095 0.22937 0.25068 Alpha virt. eigenvalues -- 0.26428 0.27300 0.27936 0.29918 0.33276 Alpha virt. eigenvalues -- 0.41553 0.47463 0.48179 0.49771 0.52134 Alpha virt. eigenvalues -- 0.52744 0.56062 0.57759 0.58553 0.60996 Alpha virt. eigenvalues -- 0.61683 0.62131 0.64760 0.65542 0.68061 Alpha virt. eigenvalues -- 0.68607 0.70131 0.73800 0.75565 0.77800 Alpha virt. eigenvalues -- 0.81816 0.83579 0.85927 0.87315 0.88022 Alpha virt. eigenvalues -- 0.89355 0.91215 0.91854 0.92556 0.92884 Alpha virt. eigenvalues -- 0.93379 0.93816 0.94416 0.95245 0.95838 Alpha virt. eigenvalues -- 0.98887 0.99635 1.00206 1.01261 1.06301 Alpha virt. eigenvalues -- 1.06556 1.08114 1.11088 1.18093 1.20785 Alpha virt. eigenvalues -- 1.33798 1.39540 1.42091 1.46481 1.49950 Alpha virt. eigenvalues -- 1.53300 1.54934 1.60973 1.62050 1.63553 Alpha virt. eigenvalues -- 1.68656 1.81150 1.83149 1.86680 1.90056 Alpha virt. eigenvalues -- 1.90565 1.95279 1.96144 1.97147 1.98852 Alpha virt. eigenvalues -- 2.01951 2.08310 2.15114 2.19209 2.19543 Alpha virt. eigenvalues -- 2.22257 2.24115 2.24836 2.30835 2.33199 Alpha virt. eigenvalues -- 2.34981 2.39880 2.44581 2.45768 2.50585 Alpha virt. eigenvalues -- 2.52640 2.59014 2.72179 2.75933 2.77374 Alpha virt. eigenvalues -- 2.92142 3.95291 4.16247 4.20070 4.28408 Alpha virt. eigenvalues -- 4.31534 4.38747 4.44058 4.53960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071993 0.383916 -0.054457 0.004964 -0.006583 -0.048099 2 C 0.383916 4.937473 0.430532 -0.026365 -0.035124 0.371975 3 C -0.054457 0.430532 5.428661 0.355481 0.367425 -0.043790 4 H 0.004964 -0.026365 0.355481 0.592308 -0.037184 -0.005904 5 H -0.006583 -0.035124 0.367425 -0.037184 0.583170 0.005646 6 H -0.048099 0.371975 -0.043790 -0.005904 0.005646 0.577283 7 C 0.360894 -0.038325 0.004562 -0.000163 0.000025 -0.003965 8 H -0.031709 -0.005113 0.000056 0.000003 0.000009 0.000199 9 H -0.036462 -0.004849 0.000136 -0.000003 0.000005 0.004900 10 H -0.028660 0.004097 -0.000141 0.000002 0.000001 -0.000028 11 H 0.323181 -0.041884 -0.002083 0.000395 0.000094 -0.000949 12 H 0.368894 -0.037711 -0.002418 -0.000171 0.004079 0.005493 13 H -0.000326 -0.014396 0.170994 -0.010316 -0.017206 -0.000854 14 O -0.008075 -0.005805 -0.103524 0.000744 -0.000858 0.000049 15 C 0.000021 -0.000483 0.009656 0.000258 -0.000942 -0.000020 16 H 0.000214 -0.000039 -0.001329 -0.000008 0.000057 0.000002 17 C -0.000024 -0.000011 -0.000387 0.000049 -0.000094 -0.000000 18 H 0.000001 -0.000002 -0.000248 -0.000016 0.000017 0.000001 19 H 0.000001 0.000001 0.000021 -0.000004 0.000006 0.000000 20 H -0.000000 0.000002 0.000055 -0.000000 0.000003 -0.000000 21 H -0.000177 0.000620 0.010147 -0.000349 0.003995 0.000007 22 Cl -0.042073 0.111047 -0.045245 -0.001493 -0.002347 -0.037929 7 8 9 10 11 12 1 C 0.360894 -0.031709 -0.036462 -0.028660 0.323181 0.368894 2 C -0.038325 -0.005113 -0.004849 0.004097 -0.041884 -0.037711 3 C 0.004562 0.000056 0.000136 -0.000141 -0.002083 -0.002418 4 H -0.000163 0.000003 -0.000003 0.000002 0.000395 -0.000171 5 H 0.000025 0.000009 0.000005 0.000001 0.000094 0.004079 6 H -0.003965 0.000199 0.004900 -0.000028 -0.000949 0.005493 7 C 5.081177 0.374720 0.377865 0.370549 -0.030079 -0.036676 8 H 0.374720 0.553909 -0.030783 -0.029542 0.004102 -0.004033 9 H 0.377865 -0.030783 0.575260 -0.031034 -0.002910 0.004873 10 H 0.370549 -0.029542 -0.031034 0.577218 -0.002864 -0.002474 11 H -0.030079 0.004102 -0.002910 -0.002864 0.587536 -0.029971 12 H -0.036676 -0.004033 0.004873 -0.002474 -0.029971 0.584225 13 H -0.000081 -0.000005 -0.000005 -0.000003 -0.004491 -0.000218 14 O 0.000095 -0.000001 0.000003 -0.000000 0.030238 -0.000090 15 C 0.000005 -0.000000 0.000001 -0.000000 0.001198 -0.000003 16 H -0.000002 0.000000 -0.000000 0.000000 -0.000783 -0.000014 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000188 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 -0.000005 -0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000000 21 H 0.000001 -0.000000 0.000000 -0.000000 -0.000355 0.000136 22 Cl -0.008859 0.010322 0.000075 0.000192 0.003337 -0.001983 13 14 15 16 17 18 1 C -0.000326 -0.008075 0.000021 0.000214 -0.000024 0.000001 2 C -0.014396 -0.005805 -0.000483 -0.000039 -0.000011 -0.000002 3 C 0.170994 -0.103524 0.009656 -0.001329 -0.000387 -0.000248 4 H -0.010316 0.000744 0.000258 -0.000008 0.000049 -0.000016 5 H -0.017206 -0.000858 -0.000942 0.000057 -0.000094 0.000017 6 H -0.000854 0.000049 -0.000020 0.000002 -0.000000 0.000001 7 C -0.000081 0.000095 0.000005 -0.000002 0.000000 -0.000000 8 H -0.000005 -0.000001 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000005 0.000003 0.000001 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.004491 0.030238 0.001198 -0.000783 0.000188 -0.000007 12 H -0.000218 -0.000090 -0.000003 -0.000014 0.000000 -0.000000 13 H 0.471992 0.141016 -0.028606 0.006123 -0.000471 0.002002 14 O 0.141016 8.511953 0.299288 -0.045766 -0.070439 0.004319 15 C -0.028606 0.299288 4.741126 0.348635 0.335574 -0.029478 16 H 0.006123 -0.045766 0.348635 0.790493 -0.073731 0.007442 17 C -0.000471 -0.070439 0.335574 -0.073731 5.298611 0.359909 18 H 0.002002 0.004319 -0.029478 0.007442 0.359909 0.610646 19 H 0.000002 0.004290 -0.014804 0.005243 0.300275 -0.028036 20 H -0.000321 0.004776 -0.029818 -0.008137 0.358217 -0.036882 21 H -0.016476 -0.053783 0.332508 -0.075493 -0.065541 -0.008428 22 Cl 0.001184 -0.000074 -0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 1 C 0.000001 -0.000000 -0.000177 -0.042073 2 C 0.000001 0.000002 0.000620 0.111047 3 C 0.000021 0.000055 0.010147 -0.045245 4 H -0.000004 -0.000000 -0.000349 -0.001493 5 H 0.000006 0.000003 0.003995 -0.002347 6 H 0.000000 -0.000000 0.000007 -0.037929 7 C -0.000000 0.000000 0.000001 -0.008859 8 H 0.000000 -0.000000 -0.000000 0.010322 9 H -0.000000 0.000000 0.000000 0.000075 10 H 0.000000 -0.000000 -0.000000 0.000192 11 H -0.000005 -0.000002 -0.000355 0.003337 12 H -0.000000 0.000000 0.000136 -0.001983 13 H 0.000002 -0.000321 -0.016476 0.001184 14 O 0.004290 0.004776 -0.053783 -0.000074 15 C -0.014804 -0.029818 0.332508 -0.000001 16 H 0.005243 -0.008137 -0.075493 -0.000000 17 C 0.300275 0.358217 -0.065541 0.000000 18 H -0.028036 -0.036882 -0.008428 -0.000000 19 H 0.654660 -0.029837 0.004137 0.000000 20 H -0.029837 0.616257 0.008193 0.000000 21 H 0.004137 0.008193 0.819642 0.000020 22 Cl 0.000000 0.000000 0.000020 17.562666 Mulliken charges: 1 1 C -0.257433 2 C -0.029556 3 C -0.524105 4 H 0.127774 5 H 0.135805 6 H 0.175982 7 C -0.451742 8 H 0.157866 9 H 0.142928 10 H 0.142686 11 H 0.166112 12 H 0.148062 13 H 0.300463 14 O -0.708358 15 C 0.035886 16 H 0.047094 17 C -0.442125 18 H 0.118761 19 H 0.104051 20 H 0.117493 21 H 0.041194 22 Cl -0.548840 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056741 2 C 0.146427 3 C 0.039938 7 C -0.008262 14 O -0.708358 15 C 0.124175 17 C -0.101820 22 Cl -0.548840 APT charges: 1 1 C -0.000583 2 C 1.436957 3 C -0.866461 4 H 0.022113 5 H 0.072742 6 H -0.086680 7 C 0.111858 8 H -0.007106 9 H -0.040633 10 H -0.046502 11 H 0.026668 12 H -0.039188 13 H 0.913534 14 O -1.588609 15 C 1.054311 16 H -0.290375 17 C 0.054129 18 H -0.063076 19 H -0.111528 20 H -0.063860 21 H -0.201236 22 Cl -1.286475 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013103 2 C 1.350276 3 C 0.141928 7 C 0.017617 14 O -1.588609 15 C 0.562701 17 C -0.184335 22 Cl -1.286475 Electronic spatial extent (au): = 2395.0203 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3654 Y= 2.1579 Z= 0.7504 Tot= 2.3137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.0724 YY= -67.8654 ZZ= -62.9240 XY= 12.9997 XZ= -4.7360 YZ= 1.6055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4518 YY= 10.7552 ZZ= 15.6966 XY= 12.9997 XZ= -4.7360 YZ= 1.6055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8892 YYY= 6.7061 ZZZ= -3.2033 XYY= -7.1477 XXY= 25.2564 XXZ= 3.4820 XZZ= 6.2856 YZZ= 0.4275 YYZ= -0.6824 XYZ= -0.1422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3033.3312 YYYY= -565.8376 ZZZZ= -142.9522 XXXY= 66.6789 XXXZ= -13.1432 YYYX= 11.7916 YYYZ= 4.6011 ZZZX= 2.5326 ZZZY= -1.4995 XXYY= -577.8477 XXZZ= -471.7390 YYZZ= -117.4130 XXYZ= 2.9108 YYXZ= 2.0787 ZZXY= 2.3021 N-N= 4.359460779371D+02 E-N=-2.704382478445D+03 KE= 7.680873165470D+02 Exact polarizability: 202.973 -17.789 107.048 -2.295 0.221 91.017 Approx polarizability: 213.458 -26.526 113.970 3.101 -3.141 103.292 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -714.0539 -13.4633 0.0013 0.0026 0.0037 17.6921 Low frequencies --- 18.9903 32.1568 47.5961 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 568.6553824 69.2986139 89.4822196 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 -- -714.0531 30.3028 47.1555 Red. masses -- 1.7320 3.1805 2.8862 Frc consts -- 0.5203 0.0017 0.0038 IR Inten -- 7839.6972 1.7256 2.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.07 -0.03 -0.01 -0.05 -0.04 -0.00 2 6 0.17 -0.02 0.02 0.00 0.00 -0.06 0.02 -0.04 -0.00 3 6 0.03 -0.06 0.02 -0.01 -0.03 -0.18 0.06 -0.09 -0.01 4 1 0.18 -0.09 0.06 0.04 0.00 -0.22 0.09 -0.09 -0.02 5 1 0.18 -0.12 0.03 -0.07 -0.08 -0.19 0.06 -0.11 -0.02 6 1 0.03 0.03 -0.01 0.08 0.04 -0.04 0.02 -0.03 -0.00 7 6 -0.00 0.01 0.00 -0.03 -0.00 0.13 -0.09 0.01 0.00 8 1 -0.00 0.01 0.01 -0.05 -0.00 0.21 -0.07 0.06 -0.00 9 1 0.00 0.00 0.00 0.07 0.04 0.13 -0.10 0.01 0.00 10 1 -0.01 0.00 0.00 -0.09 -0.02 0.15 -0.14 0.00 0.00 11 1 -0.04 -0.12 -0.07 -0.06 -0.03 -0.09 -0.07 -0.09 -0.01 12 1 -0.03 0.01 -0.00 -0.17 -0.07 -0.01 -0.04 -0.04 -0.00 13 1 0.65 -0.62 0.09 -0.00 -0.03 -0.19 0.03 -0.12 -0.01 14 8 -0.09 0.07 -0.00 -0.02 -0.05 -0.19 0.03 -0.14 -0.01 15 6 0.01 0.02 -0.03 0.10 0.09 -0.04 0.04 -0.06 0.02 16 1 -0.08 -0.03 0.10 0.14 0.16 -0.14 0.26 -0.04 0.16 17 6 -0.01 -0.00 0.01 0.06 -0.01 0.24 -0.16 0.25 -0.00 18 1 0.00 0.00 -0.01 0.03 -0.07 0.36 -0.38 0.25 -0.16 19 1 -0.02 -0.02 0.00 0.15 0.11 0.35 -0.13 0.29 0.03 20 1 -0.01 -0.00 0.00 -0.05 -0.15 0.21 -0.11 0.47 0.11 21 1 -0.01 -0.03 0.01 0.22 0.24 0.00 -0.02 -0.26 -0.08 22 17 -0.05 0.02 -0.01 -0.02 0.01 0.04 0.07 0.05 0.01 4 5 6 A A A Frequencies -- 71.5339 90.3872 134.7133 Red. masses -- 2.9342 3.8874 2.0298 Frc consts -- 0.0088 0.0187 0.0217 IR Inten -- 6.3270 15.7542 6.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.11 0.10 -0.02 -0.09 -0.02 -0.12 2 6 0.03 0.03 -0.11 0.04 0.09 0.01 -0.04 -0.05 -0.04 3 6 -0.01 0.05 -0.19 0.02 0.12 0.06 -0.02 -0.07 0.02 4 1 -0.01 0.08 -0.23 0.02 0.09 0.12 -0.03 -0.08 0.03 5 1 -0.05 -0.00 -0.20 0.04 0.18 0.08 0.03 -0.05 0.02 6 1 0.13 0.01 -0.08 0.02 0.06 0.01 -0.06 -0.09 -0.05 7 6 0.05 0.01 -0.06 0.27 -0.02 0.08 0.08 -0.11 0.08 8 1 0.03 -0.02 0.00 0.20 -0.10 0.24 0.00 -0.08 0.50 9 1 0.12 -0.00 -0.06 0.44 -0.07 0.06 0.46 -0.31 0.02 10 1 0.05 0.01 -0.07 0.28 0.01 0.02 -0.10 -0.01 -0.14 11 1 0.02 0.05 -0.15 0.18 0.20 -0.12 -0.03 0.03 -0.34 12 1 -0.05 0.04 -0.10 -0.01 0.12 -0.00 -0.33 0.04 -0.09 13 1 0.00 0.09 -0.13 -0.01 0.04 0.02 -0.03 -0.05 0.05 14 8 -0.03 0.09 0.08 -0.15 -0.14 -0.11 0.04 0.01 0.08 15 6 0.06 -0.15 0.10 -0.09 -0.09 -0.04 -0.02 0.03 0.03 16 1 0.11 -0.27 0.38 -0.00 -0.07 0.00 -0.06 0.05 -0.03 17 6 0.00 -0.01 -0.00 -0.18 -0.02 0.06 0.02 0.01 -0.03 18 1 -0.04 0.09 -0.29 -0.27 -0.03 0.02 0.06 -0.01 0.04 19 1 0.08 -0.22 0.02 -0.11 0.02 0.13 -0.04 0.04 -0.09 20 1 -0.07 0.21 0.19 -0.23 0.02 0.12 0.09 -0.03 -0.10 21 1 0.13 -0.38 -0.09 -0.05 -0.12 -0.07 -0.07 0.07 0.08 22 17 -0.04 -0.02 0.11 -0.01 -0.01 -0.03 0.01 0.08 -0.01 7 8 9 A A A Frequencies -- 147.0891 190.5958 204.8206 Red. masses -- 3.1773 2.5968 3.3305 Frc consts -- 0.0405 0.0556 0.0823 IR Inten -- 2.7919 9.2353 13.2192 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 0.07 -0.09 0.07 -0.02 -0.06 0.04 2 6 0.05 0.00 -0.08 -0.03 -0.05 0.01 -0.05 -0.06 0.06 3 6 0.04 -0.02 -0.17 -0.05 -0.04 -0.04 -0.11 0.01 0.05 4 1 0.03 0.04 -0.26 -0.08 -0.00 -0.11 -0.16 -0.01 0.09 5 1 0.06 -0.14 -0.19 -0.06 -0.11 -0.06 -0.22 0.08 0.05 6 1 0.14 0.02 -0.06 -0.07 0.01 -0.00 -0.01 -0.10 0.07 7 6 0.01 0.00 -0.02 0.10 -0.17 -0.05 -0.03 -0.10 -0.02 8 1 0.02 -0.02 -0.15 0.09 -0.39 -0.46 -0.03 -0.05 0.08 9 1 -0.09 0.12 0.01 -0.22 0.09 0.02 0.02 -0.24 -0.05 10 1 0.06 -0.05 0.09 0.44 -0.26 0.20 -0.08 -0.03 -0.15 11 1 0.03 -0.05 0.05 0.09 -0.00 0.22 -0.03 -0.06 0.05 12 1 0.09 -0.10 -0.03 0.22 -0.15 0.05 -0.01 -0.04 0.05 13 1 0.01 -0.04 0.00 -0.06 0.02 -0.02 0.02 0.04 -0.07 14 8 -0.09 0.01 0.11 0.01 -0.01 -0.01 -0.14 0.18 -0.10 15 6 -0.21 0.11 0.03 0.01 -0.00 -0.01 -0.01 0.01 -0.04 16 1 -0.31 0.17 -0.18 0.02 0.00 -0.01 -0.03 -0.08 0.13 17 6 -0.12 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 18 1 -0.05 -0.11 0.27 -0.00 -0.01 0.01 0.04 0.14 -0.33 19 1 -0.24 0.14 -0.08 0.01 0.01 0.01 0.21 -0.38 0.18 20 1 0.01 -0.21 -0.19 0.00 -0.00 0.00 -0.33 0.12 0.31 21 1 -0.30 0.27 0.18 0.01 -0.00 -0.01 0.12 -0.07 -0.15 22 17 0.12 -0.02 0.05 -0.05 0.15 0.02 0.16 0.02 -0.01 10 11 12 A A A Frequencies -- 235.3725 296.5996 322.7280 Red. masses -- 1.3709 1.2615 2.3022 Frc consts -- 0.0447 0.0654 0.1413 IR Inten -- 0.9892 18.3163 8.1275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.11 -0.01 -0.00 0.00 -0.14 0.16 0.07 2 6 -0.02 -0.01 -0.05 -0.01 -0.01 0.02 -0.06 0.13 0.13 3 6 0.00 0.00 0.07 -0.04 0.03 0.01 0.05 -0.07 -0.05 4 1 -0.01 -0.07 0.19 -0.05 0.00 0.05 0.23 0.05 -0.25 5 1 0.04 0.14 0.10 -0.09 0.08 0.01 0.02 -0.31 -0.10 6 1 -0.02 -0.10 -0.06 0.01 -0.03 0.02 -0.01 0.21 0.15 7 6 0.00 0.02 0.06 -0.01 -0.02 0.00 0.02 -0.09 -0.06 8 1 -0.03 -0.24 -0.28 -0.01 -0.03 -0.01 -0.07 -0.36 -0.17 9 1 -0.17 0.48 0.16 -0.02 -0.00 0.00 -0.06 -0.14 -0.06 10 1 0.27 -0.18 0.48 0.01 -0.02 0.01 0.35 -0.03 -0.10 11 1 -0.05 0.02 -0.23 -0.01 -0.01 -0.02 -0.11 0.17 -0.12 12 1 -0.21 0.02 -0.10 -0.03 0.01 0.00 -0.27 0.31 0.10 13 1 0.02 -0.04 0.03 0.02 0.03 -0.06 0.08 -0.16 -0.00 14 8 -0.00 0.01 -0.00 -0.04 0.07 -0.03 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.05 -0.08 0.01 0.01 0.00 0.00 16 1 -0.00 -0.01 0.02 0.08 -0.14 0.17 0.01 0.00 0.01 17 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 18 1 0.03 0.03 -0.06 -0.18 -0.23 0.43 0.02 0.01 -0.01 19 1 0.04 -0.06 0.01 -0.25 0.49 -0.12 0.00 -0.00 -0.02 20 1 -0.03 0.03 0.04 0.36 -0.15 -0.31 0.03 0.01 -0.01 21 1 0.01 -0.01 -0.01 0.11 -0.19 -0.10 -0.00 -0.00 0.01 22 17 0.03 -0.02 0.00 0.03 -0.00 -0.00 0.03 -0.04 -0.01 13 14 15 A A A Frequencies -- 430.2954 452.3970 477.4032 Red. masses -- 2.8792 2.3296 2.8174 Frc consts -- 0.3141 0.2809 0.3783 IR Inten -- 46.5976 4.4958 12.7241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.06 0.04 -0.05 -0.09 -0.03 0.02 2 6 -0.00 -0.00 0.00 0.06 -0.15 0.20 0.25 -0.06 0.08 3 6 0.04 -0.04 0.01 -0.13 -0.07 -0.04 0.02 0.21 -0.05 4 1 0.05 -0.02 -0.02 -0.19 0.09 -0.32 -0.12 0.12 0.10 5 1 0.06 -0.06 0.01 -0.32 -0.39 -0.12 -0.18 0.39 -0.04 6 1 -0.02 0.00 -0.00 0.04 -0.20 0.19 0.36 -0.02 0.11 7 6 0.00 0.01 0.00 0.06 0.13 -0.01 -0.09 -0.12 -0.00 8 1 -0.00 -0.00 0.00 0.10 0.19 -0.05 -0.11 -0.21 -0.08 9 1 0.01 0.02 0.00 0.04 0.29 0.02 -0.16 -0.18 -0.01 10 1 0.00 0.00 0.01 -0.02 0.05 0.13 0.06 -0.08 -0.05 11 1 -0.00 0.01 -0.01 0.09 0.01 -0.29 -0.09 -0.14 -0.25 12 1 -0.02 0.02 -0.01 -0.13 0.31 0.01 -0.30 0.11 0.06 13 1 0.02 0.04 0.02 -0.11 0.13 -0.01 -0.02 0.32 -0.10 14 8 0.20 0.14 0.06 0.01 -0.01 0.00 0.04 -0.04 0.03 15 6 -0.01 -0.06 -0.18 -0.01 -0.00 0.01 -0.02 0.00 0.01 16 1 -0.08 -0.10 -0.15 0.00 0.01 -0.02 -0.02 0.04 -0.09 17 6 -0.18 -0.08 0.06 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 18 1 -0.45 -0.21 0.16 0.00 0.00 -0.01 -0.02 0.01 -0.02 19 1 0.13 0.16 0.39 0.00 -0.01 0.00 0.01 -0.03 0.02 20 1 -0.47 -0.19 0.16 -0.01 0.00 0.01 -0.06 -0.00 0.03 21 1 -0.08 -0.09 -0.17 -0.01 0.01 0.01 -0.06 0.06 0.05 22 17 -0.02 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.01 -0.03 16 17 18 A A A Frequencies -- 583.7220 776.5631 786.7503 Red. masses -- 1.1700 2.3133 1.3537 Frc consts -- 0.2349 0.8219 0.4937 IR Inten -- 13.5718 1672.3401 151.7270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.04 -0.04 0.01 -0.09 0.07 -0.04 2 6 -0.02 -0.00 0.02 -0.01 -0.04 0.04 0.05 -0.06 0.02 3 6 -0.04 -0.04 -0.07 0.24 -0.10 0.01 0.07 -0.04 0.01 4 1 0.34 -0.31 0.37 0.37 -0.16 0.10 -0.04 -0.01 -0.03 5 1 -0.43 0.43 -0.02 0.04 0.08 0.02 -0.02 -0.04 -0.00 6 1 0.11 -0.06 0.05 0.08 -0.04 0.06 0.12 -0.20 0.03 7 6 0.03 0.03 -0.00 0.01 -0.01 0.01 -0.01 0.03 -0.02 8 1 0.02 0.01 0.02 0.11 0.19 -0.12 -0.18 -0.29 0.22 9 1 0.05 0.02 -0.00 -0.18 -0.02 0.02 0.35 0.10 -0.03 10 1 0.04 0.03 -0.00 -0.14 -0.02 -0.01 0.19 0.01 0.06 11 1 -0.01 0.03 0.09 0.15 0.09 -0.25 -0.20 -0.04 0.47 12 1 0.08 0.01 0.01 -0.24 0.08 0.05 0.48 -0.06 -0.09 13 1 -0.01 -0.26 -0.38 -0.38 0.38 -0.15 -0.08 0.20 0.01 14 8 0.02 -0.01 0.03 -0.03 0.10 -0.09 -0.01 0.02 -0.03 15 6 0.00 0.00 0.00 -0.08 0.01 0.09 -0.02 0.01 0.02 16 1 -0.01 0.02 -0.05 0.09 0.01 0.12 0.04 0.00 0.05 17 6 -0.00 -0.00 -0.00 -0.05 -0.01 0.01 -0.01 -0.00 0.00 18 1 -0.00 0.00 -0.01 0.13 0.04 0.02 0.06 0.02 0.02 19 1 -0.00 -0.01 -0.00 -0.14 -0.14 -0.11 -0.04 -0.05 -0.03 20 1 -0.01 0.01 0.01 0.03 -0.05 -0.05 -0.00 -0.03 -0.02 21 1 -0.04 0.04 0.05 0.09 -0.04 -0.09 0.02 -0.03 -0.04 22 17 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 802.2339 859.7891 887.0830 Red. masses -- 1.1126 1.9330 2.1828 Frc consts -- 0.4219 0.8419 1.0120 IR Inten -- 26.9887 3.1207 128.6038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.07 0.07 0.13 -0.00 0.00 0.00 2 6 -0.00 0.01 -0.00 0.05 -0.11 -0.12 -0.00 -0.02 0.01 3 6 -0.03 0.01 -0.01 -0.03 -0.08 -0.02 0.06 -0.03 -0.00 4 1 -0.01 -0.00 0.01 -0.43 -0.20 0.17 0.07 -0.05 0.03 5 1 -0.00 0.02 -0.00 0.21 0.14 0.05 0.02 0.03 0.00 6 1 0.00 0.02 -0.00 0.07 0.03 -0.12 0.08 -0.06 0.03 7 6 0.00 0.00 0.00 0.07 0.11 0.03 0.00 0.00 0.00 8 1 0.01 0.01 -0.01 0.08 0.00 -0.19 0.02 0.02 -0.01 9 1 -0.02 -0.01 0.00 -0.18 -0.24 -0.02 -0.02 -0.00 0.00 10 1 0.00 0.01 -0.01 0.38 0.32 -0.30 -0.01 0.01 -0.01 11 1 0.00 -0.00 -0.02 -0.03 0.09 -0.03 0.02 0.04 0.00 12 1 -0.02 0.00 0.01 -0.25 -0.04 0.13 -0.01 0.01 0.01 13 1 0.02 -0.05 0.02 -0.06 0.09 0.09 -0.14 0.13 0.01 14 8 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.09 -0.01 0.04 15 6 -0.02 0.05 -0.02 -0.00 0.00 0.01 -0.12 -0.09 -0.10 16 1 0.32 0.02 0.34 -0.00 -0.00 0.00 -0.24 -0.15 -0.05 17 6 -0.02 0.04 -0.01 -0.01 -0.01 0.00 0.21 0.11 -0.01 18 1 0.42 0.08 0.26 -0.01 -0.00 -0.01 -0.05 -0.03 0.14 19 1 0.10 -0.15 0.06 -0.02 -0.01 -0.02 0.57 0.42 0.38 20 1 -0.26 -0.41 -0.16 0.02 0.01 0.00 -0.08 0.04 0.12 21 1 -0.14 -0.38 -0.24 0.03 0.01 -0.01 -0.22 -0.13 -0.07 22 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 22 23 24 A A A Frequencies -- 990.1901 1008.1908 1032.2736 Red. masses -- 1.2254 1.1596 1.3060 Frc consts -- 0.7079 0.6945 0.8199 IR Inten -- 30.1413 2.6402 83.4430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 -0.03 -0.04 -0.00 0.11 -0.03 2 6 0.02 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.01 3 6 -0.12 0.02 -0.04 -0.02 0.06 0.04 -0.01 -0.02 -0.01 4 1 0.33 -0.15 0.20 0.46 0.15 -0.13 -0.13 -0.03 0.01 5 1 0.66 -0.08 0.05 -0.08 -0.25 -0.02 0.11 -0.00 0.01 6 1 0.29 0.10 0.09 0.12 -0.43 0.01 0.49 -0.36 0.10 7 6 -0.01 -0.00 -0.02 0.02 0.05 0.05 -0.01 -0.09 0.04 8 1 -0.05 -0.05 0.07 0.02 -0.05 -0.15 0.13 0.22 -0.08 9 1 0.10 0.07 -0.01 -0.18 -0.25 0.01 -0.26 -0.04 0.06 10 1 0.00 -0.04 0.06 0.23 0.21 -0.21 -0.30 -0.12 0.02 11 1 -0.02 -0.10 -0.02 -0.04 -0.06 0.04 0.13 0.47 0.18 12 1 0.03 0.13 0.03 -0.10 -0.40 -0.10 0.10 -0.03 -0.05 13 1 -0.41 -0.08 0.12 -0.09 -0.07 -0.03 0.06 -0.02 0.12 14 8 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.01 0.02 15 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.04 0.02 -0.01 16 1 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 17 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 18 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.03 -0.02 19 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 20 1 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 21 1 0.04 -0.01 -0.04 0.01 0.00 -0.00 0.04 0.02 -0.01 22 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1067.1862 1081.8610 1136.6578 Red. masses -- 2.4744 1.9814 1.4805 Frc consts -- 1.6604 1.3663 1.1270 IR Inten -- 5.9262 27.5922 28.0312 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.16 -0.05 -0.09 -0.04 0.01 0.11 -0.05 -0.00 2 6 0.07 -0.02 -0.06 -0.01 0.03 0.02 -0.09 0.07 0.01 3 6 -0.06 -0.04 0.02 -0.00 0.02 0.00 0.04 -0.05 -0.00 4 1 0.06 -0.05 0.03 -0.13 0.05 -0.04 -0.34 -0.00 -0.05 5 1 -0.14 -0.13 -0.01 -0.01 0.03 -0.00 -0.03 0.15 0.02 6 1 -0.38 0.02 -0.19 0.18 -0.02 0.07 0.61 -0.18 0.18 7 6 -0.15 -0.06 0.10 0.08 -0.00 -0.04 -0.07 0.05 0.00 8 1 -0.22 -0.29 0.03 0.17 0.23 -0.05 -0.22 -0.31 0.08 9 1 -0.23 -0.32 0.06 0.02 0.15 -0.01 0.12 -0.10 -0.03 10 1 0.08 0.04 -0.06 -0.15 -0.06 0.03 0.23 0.08 -0.01 11 1 0.17 0.15 -0.09 -0.08 0.03 0.11 0.06 -0.21 -0.18 12 1 0.18 0.23 -0.04 -0.05 -0.16 -0.01 -0.11 0.09 0.03 13 1 -0.09 -0.04 -0.08 0.18 -0.10 0.04 0.12 -0.04 0.10 14 8 0.05 0.02 -0.03 0.08 0.02 -0.02 -0.01 -0.00 0.02 15 6 -0.10 -0.07 -0.02 -0.13 -0.10 -0.09 0.00 0.00 -0.04 16 1 -0.05 -0.04 -0.07 -0.09 -0.08 -0.11 -0.01 -0.02 0.01 17 6 0.02 0.03 0.08 0.02 0.05 0.16 -0.00 -0.00 0.02 18 1 0.21 0.13 0.00 0.38 0.24 -0.03 0.04 0.03 -0.03 19 1 -0.13 -0.10 -0.09 -0.29 -0.21 -0.20 -0.06 -0.03 -0.04 20 1 0.22 0.09 0.00 0.42 0.16 -0.01 0.08 0.04 -0.00 21 1 -0.08 -0.05 -0.03 -0.12 -0.08 -0.08 0.02 -0.01 -0.05 22 17 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1181.6337 1191.5803 1211.0867 Red. masses -- 2.5051 1.6436 1.8166 Frc consts -- 2.0608 1.3750 1.5698 IR Inten -- 41.4474 7.3491 20.9462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 -0.01 -0.00 -0.01 0.01 0.03 0.16 2 6 0.04 0.12 0.02 0.01 -0.01 0.01 -0.02 -0.05 -0.13 3 6 -0.06 -0.06 0.02 0.01 0.00 -0.01 -0.01 0.06 0.04 4 1 -0.31 -0.07 0.04 0.05 -0.02 0.02 0.21 0.17 -0.15 5 1 -0.18 -0.04 0.02 -0.08 0.03 -0.01 -0.14 -0.13 -0.01 6 1 0.27 0.29 0.09 -0.11 0.04 -0.02 0.10 -0.53 -0.13 7 6 0.02 -0.01 0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.08 8 1 0.07 0.05 -0.08 0.01 0.01 -0.01 -0.05 0.01 0.17 9 1 -0.12 -0.08 0.02 -0.01 -0.01 0.00 0.21 0.22 -0.04 10 1 -0.04 0.02 -0.06 -0.00 0.00 -0.01 -0.06 -0.14 0.16 11 1 -0.09 -0.14 0.04 -0.00 0.01 0.01 0.06 0.04 -0.11 12 1 0.05 -0.27 -0.12 0.01 -0.02 -0.01 -0.16 0.31 0.21 13 1 0.10 -0.12 0.05 -0.04 0.02 0.07 0.13 -0.18 -0.05 14 8 0.12 0.00 -0.14 0.02 -0.05 0.03 0.05 -0.00 -0.06 15 6 -0.12 0.02 0.20 -0.08 0.16 -0.07 -0.05 0.01 0.07 16 1 -0.24 -0.10 0.28 -0.03 -0.09 0.51 -0.12 -0.06 0.15 17 6 0.04 -0.02 -0.06 0.05 -0.10 0.04 0.02 -0.01 -0.01 18 1 -0.21 -0.13 0.05 -0.27 -0.09 -0.23 -0.08 -0.05 0.00 19 1 0.16 0.15 0.11 -0.12 0.16 -0.07 0.04 0.05 0.03 20 1 -0.17 -0.01 0.08 0.24 0.28 0.16 -0.04 0.02 0.04 21 1 -0.23 -0.09 0.14 0.24 -0.19 -0.46 -0.14 -0.07 0.06 22 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1247.3998 1308.3745 1316.9493 Red. masses -- 1.6967 1.1589 1.0879 Frc consts -- 1.5554 1.1689 1.1117 IR Inten -- 163.6606 95.3681 0.7583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.04 -0.03 0.01 -0.02 -0.00 0.00 0.00 2 6 -0.11 -0.08 0.10 -0.02 -0.01 -0.05 -0.00 0.00 -0.01 3 6 0.05 0.08 -0.11 0.02 0.00 0.03 -0.00 -0.00 -0.00 4 1 -0.07 0.03 -0.00 0.01 0.08 -0.09 0.03 -0.00 0.00 5 1 0.49 0.37 -0.01 -0.08 -0.01 0.01 -0.04 0.00 -0.00 6 1 -0.37 -0.34 0.03 0.15 0.01 -0.01 -0.00 -0.02 -0.01 7 6 0.00 0.02 0.05 0.05 -0.03 0.06 0.01 -0.01 0.01 8 1 0.01 -0.03 -0.07 0.16 0.14 -0.14 0.02 0.02 -0.02 9 1 -0.11 -0.13 0.03 -0.21 -0.08 0.07 -0.03 -0.01 0.01 10 1 0.05 0.08 -0.07 -0.06 0.05 -0.10 -0.01 0.00 -0.01 11 1 -0.01 -0.01 0.04 -0.27 -0.53 0.00 -0.04 -0.09 -0.01 12 1 0.12 0.16 -0.01 0.31 0.55 0.05 0.04 0.07 0.01 13 1 0.35 -0.10 0.04 -0.08 -0.08 -0.05 -0.00 0.00 0.04 14 8 0.04 -0.00 -0.04 -0.01 0.01 0.01 0.02 -0.03 0.01 15 6 -0.02 0.01 0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.00 16 1 -0.15 -0.07 0.11 0.13 0.06 -0.05 -0.57 -0.30 0.16 17 6 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.04 0.06 -0.02 18 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.02 0.18 0.08 0.12 19 1 0.01 0.01 0.01 -0.00 0.01 -0.00 0.03 -0.06 0.02 20 1 -0.02 0.00 0.01 0.02 0.02 0.01 -0.12 -0.15 -0.10 21 1 -0.17 -0.06 0.08 -0.02 -0.02 -0.01 0.58 0.26 -0.14 22 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1349.9324 1405.7196 1427.3918 Red. masses -- 1.3176 1.2578 1.2111 Frc consts -- 1.4146 1.4644 1.4539 IR Inten -- 86.6978 3.8326 55.7381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.04 -0.00 -0.00 -0.00 0.00 0.02 0.01 2 6 -0.03 -0.07 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 3 6 -0.01 0.03 0.04 -0.00 0.00 0.00 -0.02 -0.02 -0.01 4 1 0.21 0.12 -0.10 -0.00 0.01 -0.01 0.23 -0.08 0.10 5 1 -0.09 -0.03 0.01 0.01 0.00 0.00 -0.08 -0.04 -0.01 6 1 0.25 0.44 0.07 0.00 0.00 0.00 0.04 0.06 -0.01 7 6 -0.03 0.04 0.04 -0.00 0.00 0.00 0.05 0.03 -0.02 8 1 -0.02 -0.04 -0.10 -0.00 0.00 -0.00 -0.07 -0.20 0.10 9 1 0.07 -0.07 0.00 0.01 -0.00 -0.00 -0.22 -0.12 -0.02 10 1 0.16 0.12 -0.09 0.01 0.00 -0.00 -0.23 -0.08 0.11 11 1 0.22 0.53 0.11 0.01 0.03 0.00 -0.07 -0.16 -0.03 12 1 0.15 0.36 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 13 1 0.14 -0.00 -0.01 0.03 -0.02 -0.01 0.14 0.42 0.22 14 8 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 0.01 -0.00 0.00 0.02 0.09 0.04 -0.01 16 1 -0.13 -0.06 0.06 0.06 0.04 0.01 -0.39 -0.14 -0.03 17 6 0.00 0.00 0.01 -0.11 -0.08 -0.06 -0.02 -0.01 0.03 18 1 -0.00 0.00 -0.00 0.52 0.09 0.09 0.07 0.06 -0.07 19 1 -0.02 -0.01 -0.01 0.34 0.30 0.42 -0.03 0.01 0.02 20 1 -0.00 -0.01 -0.00 0.36 0.41 0.01 0.09 -0.00 -0.04 21 1 -0.09 -0.03 0.04 0.06 0.03 0.01 -0.39 -0.26 0.04 22 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1432.2537 1445.6804 1476.1317 Red. masses -- 1.2499 1.5599 1.1492 Frc consts -- 1.5106 1.9209 1.4754 IR Inten -- 26.2430 12.1462 93.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.04 -0.13 -0.02 0.02 0.02 0.00 2 6 -0.00 0.02 0.00 0.07 0.15 0.00 -0.03 -0.02 -0.02 3 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.04 -0.05 -0.02 -0.02 4 1 0.07 -0.06 0.07 -0.11 -0.25 0.32 0.30 -0.06 0.06 5 1 -0.02 -0.01 -0.01 -0.09 -0.23 -0.07 -0.05 0.04 -0.00 6 1 -0.02 -0.05 -0.01 -0.23 -0.48 -0.11 0.06 0.07 0.01 7 6 -0.09 -0.09 0.03 0.01 0.03 0.02 -0.00 -0.01 0.00 8 1 0.18 0.47 -0.16 0.02 -0.03 -0.13 0.01 0.02 0.02 9 1 0.36 0.31 0.06 0.07 -0.13 -0.02 -0.01 0.04 0.01 10 1 0.43 0.14 -0.25 0.01 0.02 0.03 0.01 0.01 -0.02 11 1 -0.04 -0.11 -0.04 0.07 0.20 0.16 -0.04 -0.09 0.01 12 1 0.00 -0.04 -0.01 0.03 0.46 0.08 -0.04 -0.01 -0.00 13 1 0.05 0.20 0.12 -0.00 0.16 0.22 0.50 0.44 0.30 14 8 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 15 6 0.05 0.02 -0.01 -0.00 -0.01 0.00 -0.07 -0.05 -0.01 16 1 -0.20 -0.07 -0.02 0.05 0.03 -0.03 0.38 0.09 0.13 17 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.02 -0.00 -0.02 18 1 0.03 0.03 -0.04 -0.01 -0.00 0.00 -0.02 -0.02 0.02 19 1 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.02 20 1 0.05 -0.01 -0.02 -0.01 -0.00 0.00 -0.08 -0.00 0.04 21 1 -0.20 -0.14 0.01 0.01 0.01 0.01 0.20 0.31 0.10 22 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1496.2013 1504.8159 1510.6187 Red. masses -- 1.0932 1.0466 1.0514 Frc consts -- 1.4418 1.3964 1.4136 IR Inten -- 5.4928 4.4467 12.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 4 1 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.05 0.02 -0.05 5 1 0.02 -0.02 0.00 0.02 -0.01 0.00 0.02 0.07 0.02 6 1 0.00 0.08 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.02 -0.01 -0.13 -0.00 0.00 0.00 0.00 0.01 0.01 9 1 0.11 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 10 1 -0.08 -0.04 0.03 0.00 -0.00 0.00 0.01 -0.01 0.02 11 1 -0.14 -0.11 0.68 0.01 0.01 -0.02 0.01 0.01 -0.02 12 1 -0.64 0.16 0.04 0.02 -0.00 -0.00 0.02 0.00 0.00 13 1 0.00 -0.00 -0.09 -0.01 -0.02 -0.06 0.11 0.07 0.01 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 15 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.03 16 1 -0.03 -0.00 -0.02 -0.02 -0.01 -0.04 -0.10 0.11 -0.32 17 6 0.00 -0.00 0.00 0.02 -0.05 0.02 0.02 -0.00 -0.05 18 1 0.01 0.00 0.00 0.36 0.19 -0.27 0.10 -0.19 0.52 19 1 -0.01 0.01 -0.01 -0.33 0.62 -0.17 -0.15 -0.12 -0.20 20 1 -0.01 0.01 0.01 -0.41 -0.11 0.21 -0.22 0.38 0.36 21 1 -0.01 -0.03 -0.02 0.01 0.00 0.02 0.11 -0.25 -0.23 22 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1515.6782 1519.7300 1528.8489 Red. masses -- 1.0708 1.2652 1.0639 Frc consts -- 1.4494 1.7217 1.4651 IR Inten -- 3.5092 11.2138 11.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.03 2 6 -0.02 -0.02 0.00 0.06 0.06 0.00 0.01 0.02 0.00 3 6 0.02 0.04 -0.01 -0.06 -0.10 0.03 -0.01 -0.01 0.00 4 1 -0.08 -0.10 0.21 0.15 0.22 -0.49 -0.00 0.02 -0.05 5 1 -0.04 -0.25 -0.07 0.09 0.58 0.16 0.01 0.06 0.02 6 1 0.02 0.02 0.02 -0.10 -0.14 -0.06 -0.03 -0.02 -0.01 7 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.02 -0.03 -0.04 8 1 -0.11 -0.36 -0.03 -0.04 -0.20 -0.12 -0.06 0.15 0.65 9 1 -0.06 0.52 0.12 0.06 0.21 0.04 -0.53 0.22 0.06 10 1 -0.30 0.24 -0.52 -0.21 0.10 -0.23 0.36 0.06 -0.10 11 1 0.03 0.01 -0.01 0.03 0.06 0.04 0.01 0.05 0.17 12 1 -0.03 -0.01 0.01 -0.03 0.05 0.02 -0.10 0.12 0.01 13 1 0.02 -0.03 -0.03 -0.08 0.06 0.08 -0.03 -0.01 0.01 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 18 1 0.01 -0.02 0.05 -0.02 0.03 -0.08 -0.00 0.00 -0.01 19 1 -0.02 -0.01 -0.02 0.02 0.02 0.03 0.00 0.01 0.00 20 1 -0.02 0.04 0.04 0.03 -0.06 -0.06 0.00 -0.01 -0.01 21 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 22 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1547.4392 1576.1599 2784.8877 Red. masses -- 1.1059 1.0935 1.0921 Frc consts -- 1.5602 1.6006 4.9902 IR Inten -- 25.3910 35.9715 241.6436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 2 6 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 3 6 0.02 -0.01 -0.00 0.04 0.03 -0.04 0.00 -0.00 0.00 4 1 -0.01 0.02 -0.04 0.07 0.01 0.01 0.00 -0.00 0.00 5 1 -0.06 0.07 0.00 -0.31 0.14 -0.05 0.00 0.00 -0.01 6 1 -0.03 -0.01 -0.01 -0.03 0.07 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 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 11 1 -0.01 -0.02 0.02 -0.00 0.01 0.04 0.01 -0.00 0.00 12 1 -0.02 0.00 0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.00 13 1 -0.26 -0.09 0.14 -0.23 -0.33 0.79 -0.02 0.02 -0.00 14 8 -0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.00 -0.00 15 6 0.04 -0.01 -0.08 0.00 -0.01 0.02 -0.04 0.06 -0.04 16 1 0.04 -0.25 0.48 0.03 0.08 -0.18 0.09 -0.29 -0.15 17 6 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.11 -0.09 0.30 0.00 0.02 -0.04 -0.01 0.03 0.01 19 1 -0.12 -0.08 -0.14 0.01 0.04 0.02 0.01 -0.00 -0.01 20 1 -0.10 0.24 0.22 -0.01 -0.04 -0.02 -0.01 0.01 -0.02 21 1 -0.29 0.33 0.36 0.07 -0.09 -0.07 0.39 -0.48 0.70 22 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 2806.1197 3011.6215 3012.8633 Red. masses -- 1.0602 1.0595 1.0442 Frc consts -- 4.9185 5.6616 5.5845 IR Inten -- 349.9348 29.8585 51.2456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.06 0.02 0.01 0.03 -0.01 -0.01 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 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 1 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.02 -0.01 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 10 1 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.00 -0.02 -0.01 11 1 0.01 -0.01 0.00 0.73 -0.33 0.13 -0.43 0.19 -0.08 12 1 0.00 0.00 -0.00 -0.03 0.05 -0.25 0.02 -0.03 0.15 13 1 -0.04 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 14 8 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.01 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.31 0.80 0.35 0.00 0.01 0.00 -0.00 0.02 0.01 17 6 -0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.02 0.00 18 1 0.00 -0.01 -0.00 0.08 -0.22 -0.09 0.14 -0.37 -0.15 19 1 0.02 0.00 -0.03 -0.24 -0.05 0.27 -0.40 -0.09 0.45 20 1 0.01 -0.01 0.01 -0.11 0.13 -0.19 -0.19 0.22 -0.33 21 1 0.15 -0.21 0.25 0.00 0.00 0.00 0.01 -0.01 0.02 22 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3047.2283 3069.6360 3074.3643 Red. masses -- 1.0382 1.0743 1.0767 Frc consts -- 5.6800 5.9642 5.9960 IR Inten -- 45.5749 4.2973 26.7246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 0.01 -0.05 -0.02 0.01 -0.06 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.01 0.03 -0.03 4 1 0.00 -0.02 -0.01 0.01 0.32 0.21 -0.01 -0.31 -0.20 5 1 -0.00 -0.00 0.02 0.07 0.10 -0.60 -0.07 -0.10 0.57 6 1 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.05 7 6 0.02 0.04 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 8 1 -0.38 0.16 -0.09 -0.09 0.04 -0.02 -0.08 0.03 -0.01 9 1 0.06 -0.12 0.70 -0.00 0.01 -0.06 -0.01 0.02 -0.11 10 1 0.06 -0.48 -0.27 0.01 -0.10 -0.05 0.02 -0.10 -0.05 11 1 -0.00 0.00 -0.00 0.18 -0.08 0.02 0.18 -0.08 0.02 12 1 -0.00 0.01 -0.05 0.04 -0.11 0.62 0.05 -0.11 0.65 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.01 19 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.05 0.01 -0.06 20 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.04 -0.05 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3075.2578 3087.2970 3107.3733 Red. masses -- 1.0989 1.1023 1.1012 Frc consts -- 6.1233 6.1902 6.2647 IR Inten -- 118.5180 97.2061 65.5945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 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 1 -0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.01 -0.01 0.08 0.00 0.00 -0.01 -0.00 -0.00 0.02 6 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.08 8 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.05 0.00 9 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.12 0.62 10 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 0.64 0.34 11 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.04 -0.02 0.01 12 1 0.00 -0.01 0.07 0.00 -0.00 0.00 0.01 -0.04 0.20 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.01 0.01 0.01 -0.01 0.03 0.01 -0.00 0.00 0.00 17 6 0.03 0.00 -0.09 0.04 -0.08 0.01 0.00 -0.00 -0.00 18 1 -0.13 0.39 0.14 -0.22 0.67 0.27 -0.00 0.00 0.00 19 1 -0.46 -0.10 0.49 -0.03 -0.02 0.04 -0.00 -0.00 0.00 20 1 0.26 -0.29 0.41 -0.28 0.31 -0.49 0.00 -0.00 0.00 21 1 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 22 17 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3131.4432 3132.6713 3165.4712 Red. masses -- 1.1026 1.1010 1.0908 Frc consts -- 6.3701 6.3657 6.4396 IR Inten -- 34.2983 32.5245 46.4506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 2 6 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.02 0.00 -0.08 3 6 0.00 -0.05 -0.07 -0.00 0.01 0.01 -0.00 -0.01 -0.02 4 1 0.01 0.69 0.42 -0.00 -0.12 -0.07 0.00 0.19 0.12 5 1 -0.05 -0.10 0.48 0.01 0.02 -0.08 -0.02 -0.03 0.15 6 1 0.07 0.01 -0.27 -0.01 -0.00 0.03 -0.24 -0.05 0.92 7 6 -0.01 0.01 -0.00 -0.07 0.05 -0.02 -0.00 0.00 -0.00 8 1 0.13 -0.05 0.03 0.80 -0.32 0.17 0.00 -0.00 0.00 9 1 0.00 -0.00 0.03 0.01 -0.03 0.23 -0.00 -0.01 0.02 10 1 0.01 -0.06 -0.04 0.03 -0.31 -0.18 -0.00 0.00 0.00 11 1 0.01 -0.00 0.00 0.07 -0.03 0.01 0.01 -0.01 0.00 12 1 -0.00 0.00 -0.01 0.00 -0.01 0.07 0.01 -0.01 0.06 13 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 137.07332 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 681.168357 3334.022439 3856.265775 X 0.999320 0.036238 -0.006741 Y -0.036169 0.999296 0.009997 Z 0.007099 -0.009746 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12715 0.02598 0.02246 Rotational constants (GHZ): 2.64948 0.54131 0.46800 1 imaginary frequencies ignored. Zero-point vibrational energy 489534.4 (Joules/Mol) 117.00152 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.60 67.85 102.92 130.05 193.82 (Kelvin) 211.63 274.22 294.69 338.65 426.74 464.33 619.10 650.90 686.88 839.85 1117.30 1131.96 1154.24 1237.04 1276.31 1424.66 1450.56 1485.21 1535.44 1556.56 1635.40 1700.11 1714.42 1742.48 1794.73 1882.46 1894.80 1942.25 2022.52 2053.70 2060.69 2080.01 2123.82 2152.70 2165.09 2173.44 2180.72 2186.55 2199.67 2226.42 2267.74 4006.83 4037.38 4333.05 4334.84 4384.28 4416.52 4423.32 4424.61 4441.93 4470.82 4505.45 4507.22 4554.41 Zero-point correction= 0.186454 (Hartree/Particle) Thermal correction to Energy= 0.197984 Thermal correction to Enthalpy= 0.198929 Thermal correction to Gibbs Free Energy= 0.147213 Sum of electronic and zero-point Energies= -772.377046 Sum of electronic and thermal Energies= -772.365515 Sum of electronic and thermal Enthalpies= -772.364571 Sum of electronic and thermal Free Energies= -772.416287 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.237 38.852 108.844 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.550 Vibrational 122.460 32.890 37.636 Vibration 1 0.594 1.984 5.810 Vibration 2 0.595 1.979 4.933 Vibration 3 0.598 1.968 4.111 Vibration 4 0.602 1.956 3.652 Vibration 5 0.613 1.919 2.878 Vibration 6 0.617 1.906 2.710 Vibration 7 0.634 1.853 2.222 Vibration 8 0.640 1.833 2.089 Vibration 9 0.655 1.787 1.838 Vibration 10 0.690 1.680 1.436 Vibration 11 0.708 1.630 1.296 Vibration 12 0.791 1.404 0.858 Vibration 13 0.811 1.356 0.789 Vibration 14 0.834 1.300 0.717 Vibration 15 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.193489D-67 -67.713345 -155.915738 Total V=0 0.112039D+19 18.049371 41.560212 Vib (Bot) 0.289555D-81 -81.538269 -187.748802 Vib (Bot) 1 0.683238D+01 0.834572 1.921673 Vib (Bot) 2 0.438503D+01 0.641973 1.478196 Vib (Bot) 3 0.288254D+01 0.459775 1.058671 Vib (Bot) 4 0.227456D+01 0.356897 0.821786 Vib (Bot) 5 0.151151D+01 0.179410 0.413108 Vib (Bot) 6 0.137969D+01 0.139782 0.321860 Vib (Bot) 7 0.104985D+01 0.021126 0.048646 Vib (Bot) 8 0.971698D+00 -0.012469 -0.028710 Vib (Bot) 9 0.834807D+00 -0.078414 -0.180555 Vib (Bot) 10 0.642411D+00 -0.192187 -0.442527 Vib (Bot) 11 0.581526D+00 -0.235431 -0.542099 Vib (Bot) 12 0.404834D+00 -0.392723 -0.904277 Vib (Bot) 13 0.378325D+00 -0.422135 -0.972002 Vib (Bot) 14 0.351104D+00 -0.454564 -1.046672 Vib (Bot) 15 0.260078D+00 -0.584896 -1.346772 Vib (V=0) 0.167667D+05 4.224447 9.727149 Vib (V=0) 1 0.735065D+01 0.866326 1.994789 Vib (V=0) 2 0.491344D+01 0.691386 1.591975 Vib (V=0) 3 0.342558D+01 0.534734 1.231271 Vib (V=0) 4 0.282887D+01 0.451612 1.039876 Vib (V=0) 5 0.209206D+01 0.320574 0.738149 Vib (V=0) 6 0.196750D+01 0.293914 0.676762 Vib (V=0) 7 0.166283D+01 0.220849 0.508523 Vib (V=0) 8 0.159279D+01 0.202159 0.465489 Vib (V=0) 9 0.147309D+01 0.168229 0.387362 Vib (V=0) 10 0.131406D+01 0.118615 0.273121 Vib (V=0) 11 0.126692D+01 0.102751 0.236592 Vib (V=0) 12 0.114334D+01 0.058177 0.133957 Vib (V=0) 13 0.112700D+01 0.051924 0.119560 Vib (V=0) 14 0.111096D+01 0.045699 0.105226 Vib (V=0) 15 0.106360D+01 0.026777 0.061656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.105935D+07 6.025041 13.873169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001810 -0.000004884 -0.000000748 2 6 -0.000000451 0.000005460 0.000000789 3 6 -0.000010080 0.000001412 -0.000000182 4 1 -0.000006351 0.000007174 0.000002212 5 1 -0.000003081 0.000002736 0.000004798 6 1 -0.000003915 0.000004532 -0.000004610 7 6 0.000003443 -0.000003878 -0.000005507 8 1 0.000003467 -0.000002392 -0.000005117 9 1 0.000003888 0.000001058 -0.000009996 10 1 0.000006829 -0.000004385 -0.000006384 11 1 0.000002358 -0.000005668 0.000001209 12 1 0.000000095 -0.000004226 0.000002891 13 1 -0.000002124 0.000001350 0.000004477 14 8 0.000013205 0.000006054 -0.000006728 15 6 -0.000005766 -0.000002576 -0.000000413 16 1 0.000006875 -0.000008280 0.000002093 17 6 0.000001748 -0.000000480 0.000002097 18 1 -0.000004290 0.000000481 0.000007015 19 1 0.000000909 -0.000004168 0.000007638 20 1 0.000002095 -0.000001467 -0.000000576 21 1 -0.000000997 -0.000004319 0.000010125 22 17 -0.000009670 0.000016463 -0.000005084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016463 RMS 0.000005308 B after Tr= -0.015786 0.049362 -0.054258 Rot= 0.999929 0.005631 0.008282 0.006423 Ang= 1.36 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,4,A3,2,D2,0 H,2,B5,3,A4,4,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,4,B12,3,A11,2,D10,0 O,4,B13,3,A12,2,D11,0 C,14,B14,4,A13,3,D12,0 H,15,B15,14,A14,4,D13,0 C,15,B16,14,A15,16,D14,0 H,17,B17,15,A16,14,D15,0 H,17,B18,15,A17,14,D16,0 H,17,B19,15,A18,14,D17,0 H,15,B20,14,A19,16,D18,0 Cl,4,B21,3,A20,2,D19,0 Variables: B1=1.50949725 B2=1.44186777 B3=1.0933521 B4=1.09599394 B5=1.08937588 B6=1.52840968 B7=1.09402697 B8=1.09711778 B9=1.09589939 B10=1.10233771 B11=1.09713129 B12=1.92875831 B13=3.27606201 B14=1.3766761 B15=1.11713748 B16=1.54195152 B17=1.09811728 B18=1.1000697 B19=1.09802555 B20=1.11874414 B21=3.25263727 A1=117.20736244 A2=114.47848033 A3=110.87211966 A4=115.15363919 A5=116.30880181 A6=111.18595801 A7=111.05965141 A8=110.61260233 A9=103.06350788 A10=109.49507815 A11=37.92167732 A12=48.25204439 A13=107.94787934 A14=112.13356676 A15=113.11333484 A16=110.31711177 A17=112.3702486 A18=110.15894489 A19=112.91043339 A20=69.53154522 D1=178.59957101 D2=-130.37766335 D3=40.63556748 D4=-173.30744929 D5=-65.35471447 D6=54.87640939 D7=174.31803953 D8=-52.5145684 D9=59.97492321 D10=-115.23218935 D11=-116.25458842 D12=-89.36852305 D13=150.31317102 D14=121.223634 D15=60.84904326 D16=-178.34674902 D17=-57.61849536 D18=-117.24483495 D19=37.2110068 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.910288D+00 0.231372D+01 0.771774D+01 x 0.308283D-01 0.783577D-01 0.261373D+00 y 0.234172D+00 0.595205D+00 0.198539D+01 z -0.879112D+00 -0.223448D+01 -0.745342D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.133679D+03 0.198092D+02 0.220407D+02 aniso 0.109370D+03 0.162069D+02 0.180326D+02 xx 0.161756D+03 0.239698D+02 0.266700D+02 yx 0.532933D+02 0.789725D+01 0.878688D+01 yy 0.136672D+03 0.202527D+02 0.225341D+02 zx -0.835366D+01 -0.123788D+01 -0.137733D+01 zy -0.140007D+02 -0.207469D+01 -0.230840D+01 zz 0.102610D+03 0.152053D+02 0.169181D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04588087 0.06070103 -0.05309114 6 0.14006301 -0.64972557 -2.80948058 6 2.63805153 -0.99836019 -3.84034872 1 2.67317889 -1.55517455 -5.82973102 1 3.91306369 0.59751047 -3.49813010 1 -1.25425074 -2.04254963 -3.40433780 6 -2.70388673 0.12803998 1.07500767 1 -3.84486311 1.61971466 0.21056033 1 -3.68308690 -1.67591185 0.78294738 1 -2.62145971 0.47376609 3.11523118 1 1.10176179 -1.40083393 0.88829383 1 0.94031468 1.85614444 0.26672380 1 3.53151709 -2.74841564 -2.49443788 8 4.54878873 -4.46925503 -0.69972422 6 7.02777692 -3.81094656 -0.26468166 1 7.50875715 -3.83722137 1.79071192 6 8.92917158 -5.56094538 -1.61109094 1 8.65074954 -5.48220115 -3.66596085 1 10.90213192 -5.04799101 -1.20385473 1 8.63502816 -7.52748146 -1.01804297 1 7.47390159 -1.83615511 -0.87351250 17 -1.86635601 2.45920532 -4.80114442 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.910288D+00 0.231372D+01 0.771774D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.910288D+00 0.231372D+01 0.771774D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.133679D+03 0.198092D+02 0.220407D+02 aniso 0.109370D+03 0.162069D+02 0.180326D+02 xx 0.160654D+03 0.238065D+02 0.264883D+02 yx -0.484736D+02 -0.718304D+01 -0.799221D+01 yy 0.127020D+03 0.188224D+02 0.209427D+02 zx 0.235281D+02 0.348651D+01 0.387926D+01 zy -0.221727D+02 -0.328566D+01 -0.365579D+01 zz 0.113364D+03 0.167988D+02 0.186912D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H14Cl1O1(1-)\BESSELMAN\21- Oct-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,S olvent=ethanol) Geom=Connectivity FREQ\\C6H14OCl(-1) E2 non Zaitsev TS \\-1,1\C,-0.0250740519,-0.0381599577,0.0180468805\C,0.0222012946,-0.05 05403834,1.5267528536\C,1.3240163743,-0.0184533035,2.1458090509\H,1.30 56357248,-0.0046181734,3.2389190924\H,2.0082059225,-0.7909251672,1.776 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03980,0.00000677,0.00033825,-0.00056197,0.00010833,0.00163441,-0.00460 595,0.01680664\\-0.00000181,0.00000488,0.00000075,0.00000045,-0.000005 46,-0.00000079,0.00001008,-0.00000141,0.00000018,0.00000635,-0.0000071 7,-0.00000221,0.00000308,-0.00000274,-0.00000480,0.00000391,-0.0000045 3,0.00000461,-0.00000344,0.00000388,0.00000551,-0.00000347,0.00000239, 0.00000512,-0.00000389,-0.00000106,0.00001000,-0.00000683,0.00000438,0 .00000638,-0.00000236,0.00000567,-0.00000121,-0.00000010,0.00000423,-0 .00000289,0.00000212,-0.00000135,-0.00000448,-0.00001320,-0.00000605,0 .00000673,0.00000577,0.00000258,0.00000041,-0.00000688,0.00000828,-0.0 0000209,-0.00000175,0.00000048,-0.00000210,0.00000429,-0.00000048,-0.0 0000701,-0.00000091,0.00000417,-0.00000764,-0.00000210,0.00000147,0.00 000058,0.00000100,0.00000432,-0.00001013,0.00000967,-0.00001646,0.0000 0508\\\@ The archive entry for this job was punched. I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 5 hours 38 minutes 6.9 seconds. Elapsed time: 0 days 0 hours 28 minutes 23.7 seconds. File lengths (MBytes): RWF= 147 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 21:02:23 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" ------------------------------ C6H14OCl(-1) E2 non Zaitsev TS ------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0250740519,-0.0381599577,0.0180468805 C,0,0.0222012946,-0.0505403834,1.5267528536 C,0,1.3240163743,-0.0184533035,2.1458090509 H,0,1.3056357248,-0.0046181734,3.2389190924 H,0,2.0082059225,-0.7909251672,1.7765197359 H,0,-0.7291345305,0.5839889868,1.9953750583 C,0,-1.4104344679,0.0872083517,-0.6152741007 H,0,-2.0258545622,-0.790579889,-0.3970060935 H,0,-1.9377674907,0.9722194078,-0.2379907395 H,0,-1.3294669353,0.1879611513,-1.7035243527 H,0,0.5953211449,0.8346739209,-0.2435238514 H,0,0.5064360548,-0.915058269,-0.3721369637 H,0,1.8165583176,1.0575836566,1.7122252778 O,0,2.3826890838,2.1794861851,1.0475207987 C,0,3.7030882416,1.8962607995,0.7800015716 H,0,3.994237414,2.1883712345,-0.2582179598 C,0,4.6804420901,2.6033970019,1.7403933328 H,0,4.4965519978,2.2840519104,2.7748326564 H,0,5.7323798535,2.3919017129,1.4978030945 H,0,4.5308950421,3.6904314184,1.6997488836 H,0,3.9327498938,0.8024999243,0.8303118134 Cl,0,-1.0673324476,-1.9067517273,2.0854204024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5284 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4419 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(2,22) 2.2237 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.096 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.2603 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.094 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4216 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3767 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1171 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.542 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1187 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0981 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1001 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.3088 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 103.0635 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.4951 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 110.295 calculate D2E/DX2 analytically ! ! A5 A(7,1,12) 110.9349 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.0109 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.2074 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 113.8017 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 104.0404 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.1536 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 110.6763 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 92.3046 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4785 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 113.7832 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 102.9522 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 110.8721 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 109.8594 calculate D2E/DX2 analytically ! ! A18 A(5,3,13) 103.9969 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 111.186 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 111.0597 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 110.6126 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.9531 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.2668 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.628 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 108.0865 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 112.1336 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.1133 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 112.9104 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 107.0817 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 104.1188 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 106.8717 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.3171 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 112.3702 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.1589 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.1772 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.4554 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.2043 calculate D2E/DX2 analytically ! ! A38 L(3,13,14,1,-1) 174.0458 calculate D2E/DX2 analytically ! ! A39 L(3,13,14,1,-2) 185.7038 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -173.3074 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -34.7939 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,22) 64.1583 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -52.5146 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,6) 85.999 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,22) -175.0488 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 59.9749 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -161.5115 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,22) -62.5593 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -65.3547 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 54.8764 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 174.318 calculate D2E/DX2 analytically ! ! D13 D(11,1,7,8) 177.7937 calculate D2E/DX2 analytically ! ! D14 D(11,1,7,9) -61.9752 calculate D2E/DX2 analytically ! ! D15 D(11,1,7,10) 57.4664 calculate D2E/DX2 analytically ! ! D16 D(12,1,7,8) 60.6426 calculate D2E/DX2 analytically ! ! D17 D(12,1,7,9) -179.1262 calculate D2E/DX2 analytically ! ! D18 D(12,1,7,10) -59.6846 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 178.5996 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -52.4653 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 59.409 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 40.6356 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 169.5707 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,13) -78.555 calculate D2E/DX2 analytically ! ! D25 D(22,2,3,4) -62.3497 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,5) 66.5854 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,13) 178.4598 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,15) -140.166 calculate D2E/DX2 analytically ! ! D29 D(4,3,14,15) 96.2356 calculate D2E/DX2 analytically ! ! D30 D(5,3,14,15) -22.8029 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 135.469 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -103.3073 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 18.2242 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 60.849 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) -178.3467 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -57.6185 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -175.1152 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -54.311 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 66.4172 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -64.0233 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.7809 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 177.5091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025074 -0.038160 0.018047 2 6 0 0.022201 -0.050540 1.526753 3 6 0 1.324016 -0.018453 2.145809 4 1 0 1.305636 -0.004618 3.238919 5 1 0 2.008206 -0.790925 1.776520 6 1 0 -0.729135 0.583989 1.995375 7 6 0 -1.410434 0.087208 -0.615274 8 1 0 -2.025855 -0.790580 -0.397006 9 1 0 -1.937767 0.972219 -0.237991 10 1 0 -1.329467 0.187961 -1.703524 11 1 0 0.595321 0.834674 -0.243524 12 1 0 0.506436 -0.915058 -0.372137 13 1 0 1.816558 1.057584 1.712225 14 8 0 2.382689 2.179486 1.047521 15 6 0 3.703088 1.896261 0.780002 16 1 0 3.994237 2.188371 -0.258218 17 6 0 4.680442 2.603397 1.740393 18 1 0 4.496552 2.284052 2.774833 19 1 0 5.732380 2.391902 1.497803 20 1 0 4.530895 3.690431 1.699749 21 1 0 3.932750 0.802500 0.830312 22 17 0 -1.067332 -1.906752 2.085420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509497 0.000000 3 C 2.519485 1.441868 0.000000 4 H 3.485101 2.140286 1.093352 0.000000 5 H 2.791614 2.134190 1.095994 1.802913 0.000000 6 H 2.189200 1.089376 2.144993 2.456247 3.071045 7 C 1.528410 2.580639 3.887411 4.715960 4.263672 8 H 2.177505 2.905691 4.275947 4.993647 4.582342 9 H 2.178260 2.828752 4.159708 4.854151 4.768400 10 H 2.171723 3.509784 4.679845 5.604338 4.920263 11 H 1.102338 2.060570 2.639647 3.651899 2.952862 12 H 1.097131 2.141882 2.795065 3.808851 2.624395 13 H 2.731758 2.117087 1.260336 1.928758 1.859529 14 O 3.431486 3.282466 2.675437 3.276062 3.081399 15 C 4.268694 4.230437 3.345376 3.925225 3.329661 16 H 4.603111 4.896521 4.216575 4.926231 4.118335 17 C 5.664467 5.365467 4.278324 4.520690 4.320136 18 H 5.782529 5.198831 3.970162 3.954154 4.079703 19 H 6.422083 6.210676 5.065905 5.326430 4.906887 20 H 6.122693 5.861153 4.923298 5.140499 5.143191 21 H 4.126845 4.062647 3.034796 3.654389 2.671738 22 Cl 2.975226 2.223671 3.047600 3.252637 3.286248 6 7 8 9 10 6 H 0.000000 7 C 2.743438 0.000000 8 H 3.048673 1.094027 0.000000 9 H 2.568937 1.097118 1.772147 0.000000 10 H 3.768169 1.095899 1.774680 1.769994 0.000000 11 H 2.613368 2.172547 3.087972 2.536826 2.500929 12 H 3.062497 2.176705 2.535470 3.090945 2.521861 13 H 2.604807 4.095408 4.756964 4.231500 4.724517 14 O 3.623187 4.640075 5.508467 4.666517 5.031354 15 C 4.779518 5.600677 6.436245 5.805981 5.866242 16 H 5.473844 5.809721 6.718253 6.055420 5.867911 17 C 5.779839 6.998511 7.814216 7.097566 7.335796 18 H 5.550276 7.156216 7.877545 7.224851 7.641451 19 H 6.728097 7.797211 8.597016 7.991223 8.060740 20 H 6.115986 7.324066 8.213818 7.279224 7.628460 21 H 4.810227 5.581306 6.288814 5.969342 5.872726 22 Cl 2.515209 3.374514 2.885662 3.800575 4.337354 11 12 13 14 15 11 H 0.000000 12 H 1.756703 0.000000 13 H 2.316477 3.154727 0.000000 14 O 2.582634 3.887410 1.421619 0.000000 15 C 3.439882 4.410161 2.265263 1.376676 0.000000 16 H 3.658599 4.670012 3.147001 2.074155 1.117137 17 C 4.873656 5.853600 3.254560 2.437097 1.541952 18 H 5.141087 6.004894 3.133006 2.731841 2.181586 19 H 5.643275 6.460894 4.142468 3.386488 2.208829 20 H 5.236449 6.457516 3.781490 2.706131 2.179506 21 H 3.506079 4.016904 2.306752 2.084696 1.118744 22 Cl 3.962804 3.082173 4.152515 5.447681 6.238905 16 17 18 19 20 16 H 0.000000 17 C 2.153502 0.000000 18 H 3.075853 1.098117 0.000000 19 H 2.479148 1.100070 1.780367 0.000000 20 H 2.525435 1.098026 1.770561 1.780597 0.000000 21 H 1.763326 2.151865 2.508791 2.492070 3.074711 22 Cl 6.919694 7.314192 6.999638 8.065966 7.925740 21 22 21 H 0.000000 22 Cl 5.823759 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] 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 1.053874 1.139183 0.352360 2 6 0 0.996863 -0.180061 -0.379027 3 6 0 -0.102702 -1.059344 -0.067898 4 1 0 -0.113665 -1.990979 -0.640048 5 1 0 -0.220497 -1.257701 1.003541 6 1 0 1.246625 -0.107419 -1.436894 7 6 0 2.132940 2.120681 -0.104053 8 1 0 3.134390 1.729446 0.098254 9 1 0 2.057608 2.316670 -1.180892 10 1 0 2.027221 3.079525 0.415983 11 1 0 0.051868 1.564281 0.177934 12 1 0 1.121375 0.956611 1.432086 13 1 0 -1.112119 -0.364355 -0.362032 14 8 0 -2.204286 0.529108 -0.534936 15 6 0 -3.125192 0.275276 0.456396 16 1 0 -3.513397 1.214268 0.920710 17 6 0 -4.347089 -0.522150 -0.042296 18 1 0 -4.031588 -1.499036 -0.432188 19 1 0 -5.088304 -0.692961 0.752422 20 1 0 -4.841055 0.015800 -0.862215 21 1 0 -2.693476 -0.295965 1.315985 22 17 0 2.938656 -1.149562 0.104938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6494789 0.5413105 0.4680023 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 435.9460779371 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.32D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536083/Gau-12054.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9124608. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1043. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1371 960. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1043. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1197 525. Error on total polarization charges = 0.01166 SCF Done: E(RB3LYP) = -772.563499833 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=79364635. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.16D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.50D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.61D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.03D-03 3.33D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 7.78D-07 7.43D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.33D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.15D-13 5.67D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.88D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 133.68 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46653 -19.02641 -10.22930 -10.18131 -10.17612 Alpha occ. eigenvalues -- -10.16560 -10.14541 -10.13895 -9.38118 -7.14199 Alpha occ. eigenvalues -- -7.13728 -7.13720 -0.88956 -0.79874 -0.72730 Alpha occ. eigenvalues -- -0.70867 -0.68994 -0.61674 -0.55440 -0.55017 Alpha occ. eigenvalues -- -0.44646 -0.43079 -0.42291 -0.41630 -0.39903 Alpha occ. eigenvalues -- -0.37434 -0.36148 -0.34583 -0.34007 -0.33833 Alpha occ. eigenvalues -- -0.32563 -0.32012 -0.30511 -0.26894 -0.25560 Alpha occ. eigenvalues -- -0.25412 -0.17297 -0.16246 Alpha virt. eigenvalues -- -0.01136 0.11777 0.12267 0.13686 0.14380 Alpha virt. eigenvalues -- 0.16717 0.17315 0.17931 0.18639 0.19067 Alpha virt. eigenvalues -- 0.19702 0.20417 0.21095 0.22937 0.25068 Alpha virt. eigenvalues -- 0.26428 0.27300 0.27936 0.29918 0.33276 Alpha virt. eigenvalues -- 0.41553 0.47463 0.48179 0.49771 0.52134 Alpha virt. eigenvalues -- 0.52744 0.56062 0.57759 0.58553 0.60996 Alpha virt. eigenvalues -- 0.61683 0.62131 0.64760 0.65542 0.68061 Alpha virt. eigenvalues -- 0.68607 0.70131 0.73800 0.75565 0.77800 Alpha virt. eigenvalues -- 0.81816 0.83579 0.85927 0.87315 0.88022 Alpha virt. eigenvalues -- 0.89355 0.91215 0.91854 0.92556 0.92884 Alpha virt. eigenvalues -- 0.93379 0.93816 0.94416 0.95245 0.95838 Alpha virt. eigenvalues -- 0.98887 0.99635 1.00206 1.01261 1.06301 Alpha virt. eigenvalues -- 1.06556 1.08114 1.11088 1.18093 1.20785 Alpha virt. eigenvalues -- 1.33798 1.39540 1.42091 1.46481 1.49950 Alpha virt. eigenvalues -- 1.53300 1.54934 1.60973 1.62050 1.63553 Alpha virt. eigenvalues -- 1.68656 1.81150 1.83149 1.86680 1.90056 Alpha virt. eigenvalues -- 1.90565 1.95279 1.96144 1.97147 1.98852 Alpha virt. eigenvalues -- 2.01951 2.08310 2.15114 2.19209 2.19543 Alpha virt. eigenvalues -- 2.22257 2.24115 2.24836 2.30835 2.33199 Alpha virt. eigenvalues -- 2.34981 2.39880 2.44581 2.45768 2.50585 Alpha virt. eigenvalues -- 2.52640 2.59014 2.72179 2.75933 2.77374 Alpha virt. eigenvalues -- 2.92142 3.95291 4.16247 4.20070 4.28408 Alpha virt. eigenvalues -- 4.31534 4.38747 4.44058 4.53960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071994 0.383916 -0.054457 0.004964 -0.006583 -0.048099 2 C 0.383916 4.937473 0.430532 -0.026365 -0.035124 0.371975 3 C -0.054457 0.430532 5.428661 0.355481 0.367425 -0.043790 4 H 0.004964 -0.026365 0.355481 0.592307 -0.037184 -0.005904 5 H -0.006583 -0.035124 0.367425 -0.037184 0.583170 0.005646 6 H -0.048099 0.371975 -0.043790 -0.005904 0.005646 0.577283 7 C 0.360894 -0.038325 0.004562 -0.000163 0.000025 -0.003965 8 H -0.031709 -0.005113 0.000056 0.000003 0.000009 0.000199 9 H -0.036462 -0.004849 0.000136 -0.000003 0.000005 0.004900 10 H -0.028660 0.004097 -0.000141 0.000002 0.000001 -0.000028 11 H 0.323181 -0.041884 -0.002083 0.000395 0.000094 -0.000949 12 H 0.368894 -0.037711 -0.002418 -0.000171 0.004079 0.005493 13 H -0.000326 -0.014396 0.170994 -0.010316 -0.017206 -0.000854 14 O -0.008075 -0.005805 -0.103524 0.000744 -0.000858 0.000049 15 C 0.000021 -0.000483 0.009656 0.000258 -0.000942 -0.000020 16 H 0.000214 -0.000039 -0.001329 -0.000008 0.000057 0.000002 17 C -0.000024 -0.000011 -0.000387 0.000049 -0.000094 -0.000000 18 H 0.000001 -0.000002 -0.000248 -0.000016 0.000017 0.000001 19 H 0.000001 0.000001 0.000021 -0.000004 0.000006 0.000000 20 H -0.000000 0.000002 0.000055 -0.000000 0.000003 -0.000000 21 H -0.000177 0.000620 0.010147 -0.000349 0.003995 0.000007 22 Cl -0.042073 0.111047 -0.045245 -0.001493 -0.002347 -0.037929 7 8 9 10 11 12 1 C 0.360894 -0.031709 -0.036462 -0.028660 0.323181 0.368894 2 C -0.038325 -0.005113 -0.004849 0.004097 -0.041884 -0.037711 3 C 0.004562 0.000056 0.000136 -0.000141 -0.002083 -0.002418 4 H -0.000163 0.000003 -0.000003 0.000002 0.000395 -0.000171 5 H 0.000025 0.000009 0.000005 0.000001 0.000094 0.004079 6 H -0.003965 0.000199 0.004900 -0.000028 -0.000949 0.005493 7 C 5.081177 0.374720 0.377865 0.370549 -0.030079 -0.036676 8 H 0.374720 0.553909 -0.030783 -0.029542 0.004102 -0.004033 9 H 0.377865 -0.030783 0.575260 -0.031034 -0.002910 0.004873 10 H 0.370549 -0.029542 -0.031034 0.577218 -0.002864 -0.002474 11 H -0.030079 0.004102 -0.002910 -0.002864 0.587536 -0.029971 12 H -0.036676 -0.004033 0.004873 -0.002474 -0.029971 0.584225 13 H -0.000081 -0.000005 -0.000005 -0.000003 -0.004491 -0.000218 14 O 0.000095 -0.000001 0.000003 -0.000000 0.030238 -0.000090 15 C 0.000005 -0.000000 0.000001 -0.000000 0.001198 -0.000003 16 H -0.000002 0.000000 -0.000000 0.000000 -0.000783 -0.000014 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000188 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 -0.000005 -0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000000 21 H 0.000001 -0.000000 0.000000 -0.000000 -0.000355 0.000136 22 Cl -0.008859 0.010322 0.000075 0.000192 0.003337 -0.001983 13 14 15 16 17 18 1 C -0.000326 -0.008075 0.000021 0.000214 -0.000024 0.000001 2 C -0.014396 -0.005805 -0.000483 -0.000039 -0.000011 -0.000002 3 C 0.170994 -0.103524 0.009656 -0.001329 -0.000387 -0.000248 4 H -0.010316 0.000744 0.000258 -0.000008 0.000049 -0.000016 5 H -0.017206 -0.000858 -0.000942 0.000057 -0.000094 0.000017 6 H -0.000854 0.000049 -0.000020 0.000002 -0.000000 0.000001 7 C -0.000081 0.000095 0.000005 -0.000002 0.000000 -0.000000 8 H -0.000005 -0.000001 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000005 0.000003 0.000001 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.004491 0.030238 0.001198 -0.000783 0.000188 -0.000007 12 H -0.000218 -0.000090 -0.000003 -0.000014 0.000000 -0.000000 13 H 0.471992 0.141016 -0.028606 0.006123 -0.000471 0.002002 14 O 0.141016 8.511953 0.299288 -0.045766 -0.070439 0.004319 15 C -0.028606 0.299288 4.741125 0.348635 0.335574 -0.029478 16 H 0.006123 -0.045766 0.348635 0.790493 -0.073731 0.007442 17 C -0.000471 -0.070439 0.335574 -0.073731 5.298611 0.359909 18 H 0.002002 0.004319 -0.029478 0.007442 0.359909 0.610646 19 H 0.000002 0.004290 -0.014804 0.005243 0.300275 -0.028036 20 H -0.000321 0.004776 -0.029818 -0.008137 0.358217 -0.036882 21 H -0.016476 -0.053783 0.332509 -0.075493 -0.065541 -0.008428 22 Cl 0.001184 -0.000074 -0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 1 C 0.000001 -0.000000 -0.000177 -0.042073 2 C 0.000001 0.000002 0.000620 0.111047 3 C 0.000021 0.000055 0.010147 -0.045245 4 H -0.000004 -0.000000 -0.000349 -0.001493 5 H 0.000006 0.000003 0.003995 -0.002347 6 H 0.000000 -0.000000 0.000007 -0.037929 7 C -0.000000 0.000000 0.000001 -0.008859 8 H 0.000000 -0.000000 -0.000000 0.010322 9 H -0.000000 0.000000 0.000000 0.000075 10 H 0.000000 -0.000000 -0.000000 0.000192 11 H -0.000005 -0.000002 -0.000355 0.003337 12 H -0.000000 0.000000 0.000136 -0.001983 13 H 0.000002 -0.000321 -0.016476 0.001184 14 O 0.004290 0.004776 -0.053783 -0.000074 15 C -0.014804 -0.029818 0.332509 -0.000001 16 H 0.005243 -0.008137 -0.075493 -0.000000 17 C 0.300275 0.358217 -0.065541 0.000000 18 H -0.028036 -0.036882 -0.008428 -0.000000 19 H 0.654660 -0.029837 0.004137 0.000000 20 H -0.029837 0.616257 0.008193 0.000000 21 H 0.004137 0.008193 0.819642 0.000020 22 Cl 0.000000 0.000000 0.000020 17.562666 Mulliken charges: 1 1 C -0.257433 2 C -0.029556 3 C -0.524105 4 H 0.127774 5 H 0.135805 6 H 0.175983 7 C -0.451742 8 H 0.157866 9 H 0.142928 10 H 0.142686 11 H 0.166112 12 H 0.148062 13 H 0.300463 14 O -0.708358 15 C 0.035886 16 H 0.047094 17 C -0.442125 18 H 0.118761 19 H 0.104051 20 H 0.117493 21 H 0.041194 22 Cl -0.548839 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056741 2 C 0.146426 3 C 0.039938 7 C -0.008262 14 O -0.708358 15 C 0.124175 17 C -0.101820 22 Cl -0.548839 APT charges: 1 1 C -0.000584 2 C 1.436956 3 C -0.866461 4 H 0.022114 5 H 0.072742 6 H -0.086680 7 C 0.111858 8 H -0.007106 9 H -0.040633 10 H -0.046502 11 H 0.026668 12 H -0.039188 13 H 0.913534 14 O -1.588609 15 C 1.054312 16 H -0.290375 17 C 0.054129 18 H -0.063076 19 H -0.111527 20 H -0.063860 21 H -0.201236 22 Cl -1.286475 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013103 2 C 1.350276 3 C 0.141929 7 C 0.017617 14 O -1.588609 15 C 0.562701 17 C -0.184335 22 Cl -1.286475 Electronic spatial extent (au): = 2395.0203 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3654 Y= 2.1579 Z= 0.7504 Tot= 2.3137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.0724 YY= -67.8654 ZZ= -62.9240 XY= 12.9997 XZ= -4.7360 YZ= 1.6055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4518 YY= 10.7552 ZZ= 15.6966 XY= 12.9997 XZ= -4.7360 YZ= 1.6055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8892 YYY= 6.7061 ZZZ= -3.2033 XYY= -7.1477 XXY= 25.2564 XXZ= 3.4820 XZZ= 6.2856 YZZ= 0.4275 YYZ= -0.6824 XYZ= -0.1422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3033.3310 YYYY= -565.8376 ZZZZ= -142.9522 XXXY= 66.6789 XXXZ= -13.1432 YYYX= 11.7916 YYYZ= 4.6011 ZZZX= 2.5326 ZZZY= -1.4995 XXYY= -577.8476 XXZZ= -471.7389 YYZZ= -117.4130 XXYZ= 2.9108 YYXZ= 2.0787 ZZXY= 2.3021 N-N= 4.359460779371D+02 E-N=-2.704382483433D+03 KE= 7.680873179737D+02 Exact polarizability: 202.973 -17.789 107.048 -2.295 0.221 91.017 Approx polarizability: 213.458 -26.526 113.970 3.101 -3.141 103.292 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -714.0540 -13.4628 -0.0048 -0.0047 -0.0024 17.6924 Low frequencies --- 18.9911 32.1573 47.5964 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 568.6549299 69.2982711 89.4808105 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 -- -714.0531 30.3033 47.1557 Red. masses -- 1.7320 3.1805 2.8862 Frc consts -- 0.5203 0.0017 0.0038 IR Inten -- 7839.6970 1.7256 2.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.07 -0.03 -0.01 -0.05 -0.04 -0.00 2 6 0.17 -0.02 0.02 0.00 0.00 -0.06 0.02 -0.04 -0.00 3 6 0.03 -0.06 0.02 -0.01 -0.03 -0.18 0.06 -0.09 -0.01 4 1 0.18 -0.09 0.06 0.04 0.00 -0.22 0.09 -0.09 -0.02 5 1 0.18 -0.12 0.03 -0.07 -0.08 -0.19 0.06 -0.11 -0.02 6 1 0.03 0.03 -0.01 0.08 0.04 -0.04 0.02 -0.03 -0.00 7 6 -0.00 0.01 0.00 -0.03 -0.00 0.13 -0.09 0.01 0.00 8 1 -0.00 0.01 0.01 -0.05 -0.00 0.21 -0.07 0.06 -0.00 9 1 0.00 0.00 0.00 0.07 0.04 0.13 -0.10 0.01 0.00 10 1 -0.01 0.00 0.00 -0.09 -0.02 0.15 -0.14 0.00 0.00 11 1 -0.04 -0.12 -0.07 -0.06 -0.03 -0.09 -0.07 -0.09 -0.01 12 1 -0.03 0.01 -0.00 -0.17 -0.07 -0.01 -0.04 -0.04 -0.00 13 1 0.65 -0.62 0.09 -0.00 -0.03 -0.19 0.03 -0.12 -0.01 14 8 -0.09 0.07 -0.00 -0.02 -0.05 -0.19 0.03 -0.14 -0.01 15 6 0.01 0.02 -0.03 0.10 0.09 -0.04 0.04 -0.06 0.02 16 1 -0.08 -0.03 0.10 0.14 0.16 -0.14 0.26 -0.04 0.16 17 6 -0.01 -0.00 0.01 0.06 -0.01 0.24 -0.16 0.25 -0.00 18 1 0.00 0.00 -0.01 0.03 -0.07 0.36 -0.38 0.25 -0.16 19 1 -0.02 -0.02 0.00 0.15 0.11 0.35 -0.13 0.29 0.03 20 1 -0.01 -0.00 0.00 -0.05 -0.15 0.21 -0.11 0.47 0.11 21 1 -0.01 -0.03 0.01 0.22 0.24 0.00 -0.02 -0.26 -0.08 22 17 -0.05 0.02 -0.01 -0.02 0.01 0.04 0.07 0.05 0.01 4 5 6 A A A Frequencies -- 71.5342 90.3873 134.7137 Red. masses -- 2.9342 3.8874 2.0298 Frc consts -- 0.0088 0.0187 0.0217 IR Inten -- 6.3270 15.7542 6.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.11 0.10 -0.02 -0.09 -0.02 -0.12 2 6 0.03 0.03 -0.11 0.04 0.09 0.01 -0.04 -0.05 -0.04 3 6 -0.01 0.05 -0.19 0.02 0.12 0.06 -0.02 -0.07 0.02 4 1 -0.01 0.08 -0.23 0.02 0.09 0.12 -0.03 -0.08 0.03 5 1 -0.05 -0.00 -0.20 0.04 0.18 0.08 0.03 -0.05 0.02 6 1 0.13 0.01 -0.08 0.02 0.06 0.01 -0.06 -0.09 -0.05 7 6 0.05 0.01 -0.06 0.27 -0.02 0.08 0.08 -0.11 0.08 8 1 0.03 -0.02 0.00 0.20 -0.10 0.24 0.00 -0.08 0.50 9 1 0.12 -0.00 -0.06 0.44 -0.07 0.06 0.46 -0.31 0.02 10 1 0.05 0.01 -0.07 0.28 0.01 0.02 -0.10 -0.01 -0.14 11 1 0.02 0.05 -0.15 0.18 0.20 -0.12 -0.03 0.03 -0.34 12 1 -0.05 0.04 -0.10 -0.01 0.12 -0.00 -0.33 0.04 -0.09 13 1 0.00 0.09 -0.13 -0.01 0.04 0.02 -0.03 -0.05 0.05 14 8 -0.03 0.09 0.08 -0.15 -0.14 -0.11 0.04 0.01 0.08 15 6 0.06 -0.15 0.10 -0.09 -0.09 -0.04 -0.02 0.03 0.03 16 1 0.11 -0.27 0.38 -0.00 -0.07 0.00 -0.06 0.05 -0.03 17 6 0.00 -0.01 -0.00 -0.18 -0.02 0.06 0.02 0.01 -0.03 18 1 -0.04 0.09 -0.29 -0.27 -0.03 0.02 0.06 -0.01 0.04 19 1 0.08 -0.22 0.02 -0.11 0.02 0.13 -0.04 0.04 -0.09 20 1 -0.07 0.21 0.19 -0.23 0.02 0.12 0.09 -0.03 -0.10 21 1 0.13 -0.38 -0.09 -0.05 -0.12 -0.07 -0.07 0.07 0.08 22 17 -0.04 -0.02 0.11 -0.01 -0.01 -0.03 0.01 0.08 -0.01 7 8 9 A A A Frequencies -- 147.0892 190.5960 204.8207 Red. masses -- 3.1773 2.5968 3.3306 Frc consts -- 0.0405 0.0556 0.0823 IR Inten -- 2.7919 9.2353 13.2192 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 0.07 -0.09 0.07 -0.02 -0.06 0.04 2 6 0.05 0.00 -0.08 -0.03 -0.05 0.01 -0.05 -0.06 0.06 3 6 0.04 -0.02 -0.17 -0.05 -0.04 -0.04 -0.11 0.01 0.05 4 1 0.03 0.04 -0.26 -0.08 -0.00 -0.11 -0.16 -0.01 0.09 5 1 0.06 -0.14 -0.19 -0.06 -0.11 -0.06 -0.22 0.08 0.05 6 1 0.14 0.02 -0.06 -0.07 0.01 -0.00 -0.01 -0.10 0.07 7 6 0.01 0.00 -0.02 0.10 -0.17 -0.05 -0.03 -0.10 -0.02 8 1 0.02 -0.02 -0.15 0.09 -0.39 -0.46 -0.03 -0.05 0.08 9 1 -0.09 0.12 0.01 -0.22 0.09 0.02 0.02 -0.24 -0.05 10 1 0.06 -0.05 0.09 0.44 -0.26 0.20 -0.08 -0.03 -0.15 11 1 0.03 -0.05 0.05 0.09 -0.00 0.22 -0.03 -0.06 0.05 12 1 0.09 -0.10 -0.03 0.22 -0.15 0.05 -0.01 -0.04 0.05 13 1 0.01 -0.04 0.00 -0.06 0.02 -0.02 0.02 0.04 -0.07 14 8 -0.09 0.01 0.11 0.01 -0.01 -0.01 -0.14 0.18 -0.10 15 6 -0.21 0.11 0.03 0.01 -0.00 -0.01 -0.01 0.01 -0.04 16 1 -0.31 0.17 -0.18 0.02 0.00 -0.01 -0.03 -0.08 0.13 17 6 -0.12 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 18 1 -0.05 -0.11 0.27 -0.00 -0.01 0.01 0.04 0.14 -0.33 19 1 -0.24 0.14 -0.08 0.01 0.01 0.01 0.21 -0.38 0.18 20 1 0.01 -0.21 -0.19 0.00 -0.00 0.00 -0.33 0.12 0.31 21 1 -0.30 0.27 0.18 0.01 -0.00 -0.01 0.12 -0.07 -0.15 22 17 0.12 -0.02 0.05 -0.05 0.15 0.02 0.16 0.02 -0.01 10 11 12 A A A Frequencies -- 235.3728 296.5999 322.7281 Red. masses -- 1.3709 1.2615 2.3022 Frc consts -- 0.0447 0.0654 0.1413 IR Inten -- 0.9892 18.3162 8.1276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.11 -0.01 -0.00 0.00 -0.14 0.16 0.07 2 6 -0.02 -0.01 -0.05 -0.01 -0.01 0.02 -0.06 0.13 0.13 3 6 0.00 0.00 0.07 -0.04 0.03 0.01 0.05 -0.07 -0.05 4 1 -0.01 -0.07 0.19 -0.05 0.00 0.05 0.23 0.05 -0.25 5 1 0.04 0.14 0.10 -0.09 0.08 0.01 0.02 -0.31 -0.10 6 1 -0.02 -0.10 -0.06 0.01 -0.03 0.02 -0.01 0.21 0.15 7 6 0.00 0.02 0.06 -0.01 -0.02 0.00 0.02 -0.09 -0.06 8 1 -0.03 -0.24 -0.28 -0.01 -0.03 -0.01 -0.07 -0.36 -0.17 9 1 -0.17 0.48 0.16 -0.02 -0.00 0.00 -0.06 -0.14 -0.06 10 1 0.27 -0.18 0.48 0.01 -0.02 0.01 0.35 -0.03 -0.10 11 1 -0.05 0.02 -0.23 -0.01 -0.01 -0.02 -0.11 0.17 -0.12 12 1 -0.21 0.02 -0.10 -0.03 0.01 0.00 -0.27 0.31 0.10 13 1 0.02 -0.04 0.03 0.02 0.03 -0.06 0.08 -0.16 -0.00 14 8 -0.00 0.01 -0.00 -0.04 0.07 -0.03 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.05 -0.08 0.01 0.01 0.00 0.00 16 1 -0.00 -0.01 0.02 0.08 -0.14 0.17 0.01 0.00 0.01 17 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 18 1 0.03 0.03 -0.06 -0.18 -0.23 0.43 0.02 0.01 -0.01 19 1 0.04 -0.06 0.01 -0.25 0.49 -0.12 0.00 -0.00 -0.02 20 1 -0.03 0.03 0.04 0.36 -0.15 -0.31 0.03 0.01 -0.01 21 1 0.01 -0.01 -0.01 0.11 -0.19 -0.10 -0.00 -0.00 0.01 22 17 0.03 -0.02 0.00 0.03 -0.00 -0.00 0.03 -0.04 -0.01 13 14 15 A A A Frequencies -- 430.2954 452.3970 477.4032 Red. masses -- 2.8792 2.3296 2.8174 Frc consts -- 0.3141 0.2809 0.3783 IR Inten -- 46.5976 4.4957 12.7242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.06 0.04 -0.05 -0.09 -0.03 0.02 2 6 -0.00 -0.00 0.00 0.06 -0.15 0.20 0.25 -0.06 0.08 3 6 0.04 -0.04 0.01 -0.13 -0.07 -0.04 0.02 0.21 -0.05 4 1 0.05 -0.02 -0.02 -0.19 0.09 -0.32 -0.12 0.12 0.10 5 1 0.06 -0.06 0.01 -0.32 -0.39 -0.12 -0.18 0.39 -0.04 6 1 -0.02 0.00 -0.00 0.04 -0.20 0.19 0.36 -0.02 0.11 7 6 0.00 0.01 0.00 0.06 0.13 -0.01 -0.09 -0.12 -0.00 8 1 -0.00 -0.00 0.00 0.10 0.19 -0.05 -0.11 -0.21 -0.08 9 1 0.01 0.02 0.00 0.04 0.29 0.02 -0.16 -0.18 -0.01 10 1 0.00 0.00 0.01 -0.02 0.05 0.13 0.06 -0.08 -0.05 11 1 -0.00 0.01 -0.01 0.09 0.01 -0.29 -0.09 -0.14 -0.25 12 1 -0.02 0.02 -0.01 -0.13 0.31 0.01 -0.30 0.11 0.06 13 1 0.02 0.04 0.02 -0.11 0.13 -0.01 -0.02 0.32 -0.10 14 8 0.20 0.14 0.06 0.01 -0.01 0.00 0.04 -0.04 0.03 15 6 -0.01 -0.06 -0.18 -0.01 -0.00 0.01 -0.02 0.00 0.01 16 1 -0.08 -0.10 -0.15 0.00 0.01 -0.02 -0.02 0.04 -0.09 17 6 -0.18 -0.08 0.06 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 18 1 -0.45 -0.21 0.16 0.00 0.00 -0.01 -0.02 0.01 -0.02 19 1 0.13 0.16 0.39 0.00 -0.01 0.00 0.01 -0.03 0.02 20 1 -0.47 -0.19 0.16 -0.01 0.00 0.01 -0.06 -0.00 0.03 21 1 -0.08 -0.09 -0.17 -0.01 0.01 0.01 -0.06 0.06 0.05 22 17 -0.02 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.01 -0.03 16 17 18 A A A Frequencies -- 583.7221 776.5631 786.7504 Red. masses -- 1.1700 2.3133 1.3537 Frc consts -- 0.2349 0.8219 0.4937 IR Inten -- 13.5719 1672.3427 151.7243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.04 -0.04 0.01 -0.09 0.07 -0.04 2 6 -0.02 -0.00 0.02 -0.01 -0.04 0.04 0.05 -0.06 0.02 3 6 -0.04 -0.04 -0.07 0.24 -0.10 0.01 0.07 -0.04 0.01 4 1 0.34 -0.31 0.37 0.37 -0.16 0.10 -0.04 -0.01 -0.03 5 1 -0.43 0.43 -0.02 0.04 0.08 0.02 -0.02 -0.04 -0.00 6 1 0.11 -0.06 0.05 0.08 -0.04 0.06 0.12 -0.20 0.03 7 6 0.03 0.03 -0.00 0.01 -0.01 0.01 -0.01 0.03 -0.02 8 1 0.02 0.01 0.02 0.11 0.19 -0.12 -0.18 -0.29 0.22 9 1 0.05 0.02 -0.00 -0.18 -0.02 0.02 0.35 0.10 -0.03 10 1 0.04 0.03 -0.00 -0.14 -0.02 -0.01 0.19 0.01 0.06 11 1 -0.01 0.03 0.09 0.15 0.09 -0.25 -0.20 -0.04 0.47 12 1 0.08 0.01 0.01 -0.24 0.08 0.05 0.48 -0.06 -0.09 13 1 -0.01 -0.26 -0.38 -0.38 0.38 -0.15 -0.08 0.20 0.01 14 8 0.02 -0.01 0.03 -0.03 0.10 -0.09 -0.01 0.02 -0.03 15 6 0.00 0.00 0.00 -0.08 0.01 0.09 -0.02 0.01 0.02 16 1 -0.01 0.02 -0.05 0.09 0.01 0.12 0.04 0.00 0.05 17 6 -0.00 -0.00 -0.00 -0.05 -0.01 0.01 -0.01 -0.00 0.00 18 1 -0.00 0.00 -0.01 0.13 0.04 0.02 0.06 0.02 0.02 19 1 -0.00 -0.01 -0.00 -0.14 -0.14 -0.11 -0.04 -0.05 -0.03 20 1 -0.01 0.01 0.01 0.03 -0.05 -0.05 -0.00 -0.03 -0.02 21 1 -0.04 0.04 0.05 0.09 -0.04 -0.09 0.02 -0.03 -0.04 22 17 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 802.2339 859.7891 887.0830 Red. masses -- 1.1126 1.9330 2.1828 Frc consts -- 0.4219 0.8419 1.0120 IR Inten -- 26.9888 3.1207 128.6038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.07 0.07 0.13 -0.00 0.00 0.00 2 6 -0.00 0.01 -0.00 0.05 -0.11 -0.12 -0.00 -0.02 0.01 3 6 -0.03 0.01 -0.01 -0.03 -0.08 -0.02 0.06 -0.03 -0.00 4 1 -0.01 -0.00 0.01 -0.43 -0.20 0.17 0.07 -0.05 0.03 5 1 -0.00 0.02 -0.00 0.21 0.14 0.05 0.02 0.03 0.00 6 1 0.00 0.02 -0.00 0.07 0.03 -0.12 0.08 -0.06 0.03 7 6 0.00 0.00 0.00 0.07 0.11 0.03 0.00 0.00 0.00 8 1 0.01 0.01 -0.01 0.08 0.00 -0.19 0.02 0.02 -0.01 9 1 -0.02 -0.01 0.00 -0.18 -0.24 -0.02 -0.02 -0.00 0.00 10 1 0.00 0.01 -0.01 0.38 0.32 -0.30 -0.01 0.01 -0.01 11 1 0.00 -0.00 -0.02 -0.03 0.09 -0.03 0.02 0.04 0.00 12 1 -0.02 0.00 0.01 -0.25 -0.04 0.13 -0.01 0.01 0.01 13 1 0.02 -0.05 0.02 -0.06 0.09 0.09 -0.14 0.13 0.01 14 8 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.09 -0.01 0.04 15 6 -0.02 0.05 -0.02 -0.00 0.00 0.01 -0.12 -0.09 -0.10 16 1 0.32 0.02 0.34 -0.00 -0.00 0.00 -0.24 -0.15 -0.05 17 6 -0.02 0.04 -0.01 -0.01 -0.01 0.00 0.21 0.11 -0.01 18 1 0.42 0.08 0.26 -0.01 -0.00 -0.01 -0.05 -0.03 0.14 19 1 0.10 -0.15 0.06 -0.02 -0.01 -0.02 0.57 0.42 0.38 20 1 -0.26 -0.41 -0.16 0.02 0.01 0.00 -0.08 0.04 0.12 21 1 -0.14 -0.38 -0.24 0.03 0.01 -0.01 -0.22 -0.13 -0.07 22 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 22 23 24 A A A Frequencies -- 990.1901 1008.1906 1032.2735 Red. masses -- 1.2254 1.1596 1.3060 Frc consts -- 0.7079 0.6945 0.8199 IR Inten -- 30.1411 2.6402 83.4431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 -0.03 -0.04 -0.00 0.11 -0.03 2 6 0.02 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.01 3 6 -0.12 0.02 -0.04 -0.02 0.06 0.04 -0.01 -0.02 -0.01 4 1 0.33 -0.15 0.20 0.46 0.15 -0.13 -0.13 -0.03 0.01 5 1 0.66 -0.08 0.05 -0.08 -0.25 -0.02 0.11 -0.00 0.01 6 1 0.29 0.10 0.09 0.12 -0.43 0.01 0.49 -0.36 0.10 7 6 -0.01 -0.00 -0.02 0.02 0.05 0.05 -0.01 -0.09 0.04 8 1 -0.05 -0.05 0.07 0.02 -0.05 -0.15 0.13 0.22 -0.08 9 1 0.10 0.07 -0.01 -0.18 -0.25 0.01 -0.26 -0.04 0.06 10 1 0.00 -0.04 0.06 0.23 0.21 -0.21 -0.30 -0.12 0.02 11 1 -0.02 -0.10 -0.02 -0.04 -0.06 0.04 0.13 0.47 0.18 12 1 0.03 0.13 0.03 -0.10 -0.40 -0.10 0.10 -0.03 -0.05 13 1 -0.41 -0.08 0.12 -0.09 -0.07 -0.03 0.06 -0.02 0.12 14 8 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.01 0.02 15 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.04 0.02 -0.01 16 1 0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.02 17 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 18 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.05 -0.03 -0.02 19 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 20 1 0.03 0.03 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 21 1 0.04 -0.01 -0.04 0.01 0.00 -0.00 0.04 0.02 -0.01 22 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1067.1861 1081.8609 1136.6575 Red. masses -- 2.4744 1.9814 1.4805 Frc consts -- 1.6604 1.3663 1.1270 IR Inten -- 5.9262 27.5921 28.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.16 -0.05 -0.09 -0.04 0.01 0.11 -0.05 -0.00 2 6 0.07 -0.02 -0.06 -0.01 0.03 0.02 -0.09 0.07 0.01 3 6 -0.06 -0.04 0.02 -0.00 0.02 0.00 0.04 -0.05 -0.00 4 1 0.06 -0.05 0.03 -0.13 0.05 -0.04 -0.34 -0.00 -0.05 5 1 -0.14 -0.13 -0.01 -0.01 0.03 -0.00 -0.03 0.15 0.02 6 1 -0.38 0.02 -0.19 0.18 -0.02 0.07 0.61 -0.18 0.18 7 6 -0.15 -0.06 0.10 0.08 -0.00 -0.04 -0.07 0.05 0.00 8 1 -0.22 -0.29 0.03 0.17 0.23 -0.05 -0.22 -0.31 0.08 9 1 -0.23 -0.32 0.06 0.02 0.15 -0.01 0.12 -0.10 -0.03 10 1 0.08 0.04 -0.06 -0.15 -0.06 0.03 0.23 0.08 -0.01 11 1 0.17 0.15 -0.09 -0.08 0.03 0.11 0.06 -0.21 -0.18 12 1 0.18 0.23 -0.04 -0.05 -0.16 -0.01 -0.11 0.09 0.03 13 1 -0.09 -0.04 -0.08 0.18 -0.10 0.04 0.12 -0.04 0.10 14 8 0.05 0.02 -0.03 0.08 0.02 -0.02 -0.01 -0.00 0.02 15 6 -0.10 -0.07 -0.02 -0.13 -0.10 -0.09 0.00 0.00 -0.04 16 1 -0.05 -0.04 -0.07 -0.09 -0.08 -0.11 -0.01 -0.02 0.01 17 6 0.02 0.03 0.08 0.02 0.05 0.16 -0.00 -0.00 0.02 18 1 0.21 0.13 0.00 0.38 0.24 -0.03 0.04 0.03 -0.03 19 1 -0.13 -0.10 -0.09 -0.29 -0.21 -0.20 -0.06 -0.03 -0.04 20 1 0.22 0.09 0.00 0.42 0.16 -0.01 0.08 0.04 -0.00 21 1 -0.08 -0.05 -0.03 -0.12 -0.08 -0.08 0.02 -0.01 -0.05 22 17 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1181.6336 1191.5803 1211.0864 Red. masses -- 2.5051 1.6436 1.8166 Frc consts -- 2.0608 1.3750 1.5698 IR Inten -- 41.4474 7.3492 20.9460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 -0.01 -0.00 -0.01 0.01 0.03 0.16 2 6 0.04 0.12 0.02 0.01 -0.01 0.01 -0.02 -0.05 -0.13 3 6 -0.06 -0.06 0.02 0.01 0.00 -0.01 -0.01 0.06 0.04 4 1 -0.31 -0.07 0.04 0.05 -0.02 0.02 0.21 0.17 -0.15 5 1 -0.18 -0.04 0.02 -0.08 0.03 -0.01 -0.14 -0.13 -0.01 6 1 0.27 0.29 0.09 -0.11 0.04 -0.02 0.10 -0.53 -0.13 7 6 0.02 -0.01 0.03 0.00 -0.00 0.00 -0.02 -0.01 -0.08 8 1 0.07 0.05 -0.08 0.01 0.01 -0.01 -0.05 0.01 0.17 9 1 -0.12 -0.08 0.02 -0.01 -0.01 0.00 0.21 0.22 -0.04 10 1 -0.04 0.02 -0.06 -0.00 0.00 -0.01 -0.06 -0.14 0.16 11 1 -0.09 -0.14 0.04 -0.00 0.01 0.01 0.06 0.04 -0.11 12 1 0.05 -0.27 -0.12 0.01 -0.02 -0.01 -0.16 0.31 0.21 13 1 0.10 -0.12 0.05 -0.04 0.02 0.07 0.13 -0.18 -0.05 14 8 0.12 0.00 -0.14 0.02 -0.05 0.03 0.05 -0.00 -0.06 15 6 -0.12 0.02 0.20 -0.08 0.16 -0.07 -0.05 0.01 0.07 16 1 -0.24 -0.10 0.28 -0.03 -0.09 0.51 -0.12 -0.06 0.15 17 6 0.04 -0.02 -0.06 0.05 -0.10 0.04 0.02 -0.01 -0.01 18 1 -0.21 -0.13 0.05 -0.27 -0.09 -0.23 -0.08 -0.05 0.00 19 1 0.16 0.15 0.11 -0.12 0.16 -0.07 0.04 0.05 0.03 20 1 -0.17 -0.01 0.08 0.24 0.28 0.16 -0.04 0.02 0.04 21 1 -0.23 -0.09 0.14 0.24 -0.19 -0.46 -0.14 -0.07 0.06 22 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1247.3996 1308.3743 1316.9494 Red. masses -- 1.6967 1.1589 1.0879 Frc consts -- 1.5554 1.1689 1.1117 IR Inten -- 163.6605 95.3679 0.7583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.04 -0.03 0.01 -0.02 -0.00 0.00 0.00 2 6 -0.11 -0.08 0.10 -0.02 -0.01 -0.05 -0.00 0.00 -0.01 3 6 0.05 0.08 -0.11 0.02 0.00 0.03 -0.00 -0.00 -0.00 4 1 -0.07 0.03 -0.00 0.01 0.08 -0.09 0.03 -0.00 0.00 5 1 0.49 0.37 -0.01 -0.08 -0.01 0.01 -0.04 0.00 -0.00 6 1 -0.37 -0.34 0.03 0.15 0.01 -0.01 -0.00 -0.02 -0.01 7 6 0.00 0.02 0.05 0.05 -0.03 0.06 0.01 -0.01 0.01 8 1 0.01 -0.03 -0.07 0.16 0.14 -0.14 0.02 0.02 -0.02 9 1 -0.11 -0.13 0.03 -0.21 -0.08 0.07 -0.03 -0.01 0.01 10 1 0.05 0.08 -0.07 -0.06 0.05 -0.10 -0.01 0.00 -0.01 11 1 -0.01 -0.01 0.04 -0.27 -0.53 0.00 -0.04 -0.09 -0.01 12 1 0.12 0.16 -0.01 0.31 0.55 0.05 0.04 0.07 0.01 13 1 0.35 -0.10 0.04 -0.08 -0.08 -0.05 -0.00 0.00 0.04 14 8 0.04 -0.00 -0.04 -0.01 0.01 0.01 0.02 -0.03 0.01 15 6 -0.02 0.01 0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.00 16 1 -0.15 -0.07 0.11 0.13 0.06 -0.05 -0.57 -0.30 0.16 17 6 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.04 0.06 -0.02 18 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.02 0.18 0.08 0.12 19 1 0.01 0.01 0.01 -0.00 0.01 -0.00 0.03 -0.06 0.02 20 1 -0.02 0.00 0.01 0.02 0.02 0.01 -0.12 -0.15 -0.10 21 1 -0.17 -0.06 0.08 -0.02 -0.02 -0.01 0.58 0.26 -0.14 22 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1349.9321 1405.7195 1427.3917 Red. masses -- 1.3176 1.2578 1.2111 Frc consts -- 1.4146 1.4644 1.4539 IR Inten -- 86.6978 3.8327 55.7377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.04 -0.00 -0.00 -0.00 0.00 0.02 0.01 2 6 -0.03 -0.07 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 3 6 -0.01 0.03 0.04 -0.00 0.00 0.00 -0.02 -0.02 -0.01 4 1 0.21 0.12 -0.10 -0.00 0.01 -0.01 0.23 -0.08 0.10 5 1 -0.09 -0.03 0.01 0.01 0.00 0.00 -0.08 -0.04 -0.01 6 1 0.25 0.44 0.07 0.00 0.00 0.00 0.04 0.06 -0.01 7 6 -0.03 0.04 0.04 -0.00 0.00 0.00 0.05 0.03 -0.02 8 1 -0.02 -0.04 -0.10 -0.00 0.00 -0.00 -0.07 -0.20 0.10 9 1 0.07 -0.07 0.00 0.01 -0.00 -0.00 -0.22 -0.12 -0.02 10 1 0.16 0.12 -0.09 0.01 0.00 -0.00 -0.23 -0.08 0.11 11 1 0.22 0.53 0.11 0.01 0.03 0.00 -0.07 -0.16 -0.03 12 1 0.15 0.36 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 13 1 0.14 -0.00 -0.01 0.03 -0.02 -0.01 0.14 0.42 0.22 14 8 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 0.01 -0.00 0.00 0.02 0.09 0.04 -0.01 16 1 -0.13 -0.06 0.06 0.06 0.04 0.01 -0.39 -0.14 -0.03 17 6 0.00 0.00 0.01 -0.11 -0.08 -0.06 -0.02 -0.01 0.03 18 1 -0.00 0.00 -0.00 0.52 0.09 0.09 0.07 0.06 -0.07 19 1 -0.02 -0.01 -0.01 0.34 0.30 0.42 -0.03 0.01 0.02 20 1 -0.00 -0.01 -0.00 0.36 0.41 0.01 0.09 -0.00 -0.04 21 1 -0.09 -0.03 0.04 0.06 0.03 0.01 -0.39 -0.26 0.04 22 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1432.2536 1445.6802 1476.1316 Red. masses -- 1.2499 1.5599 1.1492 Frc consts -- 1.5106 1.9209 1.4754 IR Inten -- 26.2437 12.1461 93.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.04 -0.13 -0.02 0.02 0.02 0.00 2 6 -0.00 0.02 0.00 0.07 0.15 0.00 -0.03 -0.02 -0.02 3 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.04 -0.05 -0.02 -0.02 4 1 0.07 -0.06 0.07 -0.11 -0.25 0.32 0.30 -0.06 0.06 5 1 -0.02 -0.01 -0.01 -0.09 -0.23 -0.07 -0.05 0.04 -0.00 6 1 -0.02 -0.05 -0.01 -0.23 -0.48 -0.11 0.06 0.07 0.01 7 6 -0.09 -0.09 0.03 0.01 0.03 0.02 -0.00 -0.01 0.00 8 1 0.18 0.47 -0.16 0.02 -0.03 -0.13 0.01 0.02 0.02 9 1 0.36 0.31 0.06 0.07 -0.13 -0.02 -0.01 0.04 0.01 10 1 0.43 0.14 -0.25 0.01 0.02 0.03 0.01 0.01 -0.02 11 1 -0.04 -0.11 -0.04 0.07 0.20 0.16 -0.04 -0.09 0.01 12 1 0.00 -0.04 -0.01 0.03 0.46 0.08 -0.04 -0.01 -0.00 13 1 0.05 0.20 0.12 -0.00 0.16 0.22 0.50 0.44 0.30 14 8 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 15 6 0.05 0.02 -0.01 -0.00 -0.01 0.00 -0.07 -0.05 -0.01 16 1 -0.20 -0.07 -0.02 0.05 0.03 -0.03 0.38 0.09 0.13 17 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.02 -0.00 -0.02 18 1 0.03 0.03 -0.04 -0.01 -0.00 0.00 -0.02 -0.02 0.02 19 1 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.02 20 1 0.05 -0.01 -0.02 -0.01 -0.00 0.00 -0.08 -0.00 0.04 21 1 -0.20 -0.14 0.01 0.01 0.01 0.01 0.20 0.31 0.10 22 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1496.2010 1504.8157 1510.6186 Red. masses -- 1.0932 1.0466 1.0514 Frc consts -- 1.4418 1.3964 1.4136 IR Inten -- 5.4929 4.4467 12.8704 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 4 1 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.05 0.02 -0.05 5 1 0.02 -0.02 0.00 0.02 -0.01 0.00 0.02 0.07 0.02 6 1 0.00 0.08 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.02 -0.01 -0.13 -0.00 0.00 0.00 0.00 0.01 0.01 9 1 0.11 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 10 1 -0.08 -0.04 0.03 0.00 -0.00 0.00 0.01 -0.01 0.02 11 1 -0.14 -0.11 0.68 0.01 0.01 -0.02 0.01 0.01 -0.02 12 1 -0.64 0.16 0.04 0.02 -0.00 -0.00 0.02 0.00 0.00 13 1 0.00 -0.00 -0.09 -0.01 -0.02 -0.06 0.11 0.07 0.01 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 15 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.03 16 1 -0.03 -0.00 -0.02 -0.02 -0.01 -0.04 -0.10 0.11 -0.32 17 6 0.00 -0.00 0.00 0.02 -0.05 0.02 0.02 -0.00 -0.05 18 1 0.01 0.00 0.00 0.36 0.19 -0.27 0.10 -0.19 0.52 19 1 -0.01 0.01 -0.01 -0.33 0.62 -0.17 -0.15 -0.12 -0.20 20 1 -0.01 0.01 0.01 -0.41 -0.11 0.21 -0.22 0.38 0.36 21 1 -0.01 -0.03 -0.02 0.01 0.00 0.02 0.11 -0.25 -0.23 22 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1515.6780 1519.7298 1528.8487 Red. masses -- 1.0708 1.2652 1.0639 Frc consts -- 1.4494 1.7217 1.4651 IR Inten -- 3.5092 11.2137 11.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.03 2 6 -0.02 -0.02 0.00 0.06 0.06 0.00 0.01 0.02 0.00 3 6 0.02 0.04 -0.01 -0.06 -0.10 0.03 -0.01 -0.01 0.00 4 1 -0.08 -0.10 0.21 0.15 0.22 -0.49 -0.00 0.02 -0.05 5 1 -0.04 -0.25 -0.07 0.09 0.58 0.16 0.01 0.06 0.02 6 1 0.02 0.02 0.02 -0.10 -0.14 -0.06 -0.03 -0.02 -0.01 7 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.02 -0.03 -0.04 8 1 -0.11 -0.36 -0.03 -0.04 -0.20 -0.12 -0.06 0.15 0.65 9 1 -0.06 0.52 0.12 0.06 0.21 0.04 -0.53 0.22 0.06 10 1 -0.30 0.24 -0.52 -0.21 0.10 -0.23 0.36 0.06 -0.10 11 1 0.03 0.01 -0.01 0.03 0.06 0.04 0.01 0.05 0.17 12 1 -0.03 -0.01 0.01 -0.03 0.05 0.02 -0.10 0.12 0.01 13 1 0.02 -0.03 -0.03 -0.08 0.06 0.08 -0.03 -0.01 0.01 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 18 1 0.01 -0.02 0.05 -0.02 0.03 -0.08 -0.00 0.00 -0.01 19 1 -0.02 -0.01 -0.02 0.02 0.02 0.03 0.00 0.01 0.00 20 1 -0.02 0.04 0.04 0.03 -0.06 -0.06 0.00 -0.01 -0.01 21 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 22 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1547.4392 1576.1599 2784.8877 Red. masses -- 1.1059 1.0935 1.0921 Frc consts -- 1.5602 1.6006 4.9902 IR Inten -- 25.3910 35.9715 241.6437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 2 6 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 3 6 0.02 -0.01 -0.00 0.04 0.03 -0.04 0.00 -0.00 0.00 4 1 -0.01 0.02 -0.04 0.07 0.01 0.01 0.00 -0.00 0.00 5 1 -0.06 0.07 0.00 -0.31 0.14 -0.05 0.00 0.00 -0.01 6 1 -0.03 -0.01 -0.01 -0.03 0.07 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 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 11 1 -0.01 -0.02 0.02 -0.00 0.01 0.04 0.01 -0.00 0.00 12 1 -0.02 0.00 0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.00 13 1 -0.26 -0.09 0.14 -0.23 -0.33 0.79 -0.02 0.02 -0.00 14 8 -0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.00 -0.00 15 6 0.04 -0.01 -0.08 0.00 -0.01 0.02 -0.04 0.06 -0.04 16 1 0.04 -0.25 0.48 0.03 0.08 -0.18 0.09 -0.29 -0.15 17 6 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.11 -0.09 0.30 0.00 0.02 -0.04 -0.01 0.03 0.01 19 1 -0.12 -0.08 -0.14 0.01 0.04 0.02 0.01 -0.00 -0.01 20 1 -0.10 0.24 0.22 -0.01 -0.04 -0.02 -0.01 0.01 -0.02 21 1 -0.29 0.33 0.36 0.07 -0.09 -0.07 0.39 -0.48 0.70 22 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 2806.1198 3011.6215 3012.8633 Red. masses -- 1.0602 1.0595 1.0442 Frc consts -- 4.9185 5.6616 5.5845 IR Inten -- 349.9349 29.8587 51.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.06 0.02 0.01 0.03 -0.01 -0.01 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 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 1 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.02 -0.01 0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 10 1 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.00 -0.02 -0.01 11 1 0.01 -0.01 0.00 0.73 -0.33 0.13 -0.43 0.19 -0.08 12 1 0.00 0.00 -0.00 -0.03 0.05 -0.25 0.02 -0.03 0.15 13 1 -0.04 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 14 8 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.01 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.31 0.80 0.35 0.00 0.01 0.00 -0.00 0.02 0.01 17 6 -0.00 0.00 0.00 0.02 0.01 0.00 0.04 0.02 0.00 18 1 0.00 -0.01 -0.00 0.08 -0.22 -0.09 0.14 -0.37 -0.15 19 1 0.02 0.00 -0.03 -0.24 -0.05 0.27 -0.40 -0.09 0.45 20 1 0.01 -0.01 0.01 -0.11 0.13 -0.19 -0.19 0.22 -0.33 21 1 0.15 -0.21 0.25 0.00 0.00 0.00 0.01 -0.01 0.02 22 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3047.2283 3069.6360 3074.3643 Red. masses -- 1.0382 1.0743 1.0767 Frc consts -- 5.6800 5.9642 5.9960 IR Inten -- 45.5748 4.2972 26.7243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 0.01 -0.05 -0.02 0.01 -0.06 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.01 -0.04 0.03 0.01 0.03 -0.03 4 1 0.00 -0.02 -0.01 0.01 0.32 0.21 -0.01 -0.31 -0.20 5 1 -0.00 -0.00 0.02 0.07 0.10 -0.60 -0.07 -0.10 0.57 6 1 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.05 7 6 0.02 0.04 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 8 1 -0.38 0.16 -0.09 -0.09 0.04 -0.02 -0.08 0.03 -0.01 9 1 0.06 -0.12 0.70 -0.00 0.01 -0.06 -0.01 0.02 -0.11 10 1 0.06 -0.48 -0.27 0.01 -0.10 -0.05 0.02 -0.10 -0.05 11 1 -0.00 0.00 -0.00 0.18 -0.08 0.02 0.18 -0.08 0.02 12 1 -0.00 0.01 -0.05 0.04 -0.11 0.62 0.05 -0.11 0.65 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.01 19 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.05 0.01 -0.06 20 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.04 -0.05 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3075.2578 3087.2970 3107.3733 Red. masses -- 1.0989 1.1023 1.1012 Frc consts -- 6.1233 6.1902 6.2647 IR Inten -- 118.5179 97.2059 65.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 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 1 -0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.01 -0.01 0.08 0.00 0.00 -0.01 -0.00 -0.00 0.02 6 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.08 8 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.05 0.00 9 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.12 0.62 10 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.08 0.64 0.34 11 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.04 -0.02 0.01 12 1 0.00 -0.01 0.07 0.00 -0.00 0.00 0.01 -0.04 0.20 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.01 0.01 0.01 -0.01 0.03 0.01 -0.00 0.00 0.00 17 6 0.03 0.00 -0.09 0.04 -0.08 0.01 0.00 -0.00 -0.00 18 1 -0.13 0.39 0.14 -0.22 0.67 0.27 -0.00 0.00 0.00 19 1 -0.46 -0.10 0.49 -0.03 -0.02 0.04 -0.00 -0.00 0.00 20 1 0.26 -0.29 0.41 -0.28 0.31 -0.49 0.00 -0.00 0.00 21 1 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.00 0.00 22 17 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3131.4432 3132.6712 3165.4711 Red. masses -- 1.1026 1.1010 1.0908 Frc consts -- 6.3701 6.3657 6.4396 IR Inten -- 34.2983 32.5244 46.4503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 2 6 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.02 0.00 -0.08 3 6 0.00 -0.05 -0.07 -0.00 0.01 0.01 -0.00 -0.01 -0.02 4 1 0.01 0.69 0.42 -0.00 -0.12 -0.07 0.00 0.19 0.12 5 1 -0.05 -0.10 0.48 0.01 0.02 -0.08 -0.02 -0.03 0.15 6 1 0.07 0.01 -0.27 -0.01 -0.00 0.03 -0.24 -0.05 0.92 7 6 -0.01 0.01 -0.00 -0.07 0.05 -0.02 -0.00 0.00 -0.00 8 1 0.13 -0.05 0.03 0.80 -0.32 0.17 0.00 -0.00 0.00 9 1 0.00 -0.00 0.03 0.01 -0.03 0.23 -0.00 -0.01 0.02 10 1 0.01 -0.06 -0.04 0.03 -0.31 -0.18 -0.00 0.00 0.00 11 1 0.01 -0.00 0.00 0.07 -0.03 0.01 0.01 -0.01 0.00 12 1 -0.00 0.00 -0.01 0.00 -0.01 0.07 0.01 -0.01 0.06 13 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 137.07332 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 681.168357 3334.022439 3856.265775 X 0.999320 0.036238 -0.006741 Y -0.036169 0.999296 0.009997 Z 0.007099 -0.009746 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12715 0.02598 0.02246 Rotational constants (GHZ): 2.64948 0.54131 0.46800 1 imaginary frequencies ignored. Zero-point vibrational energy 489534.4 (Joules/Mol) 117.00152 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.60 67.85 102.92 130.05 193.82 (Kelvin) 211.63 274.23 294.69 338.65 426.74 464.33 619.10 650.90 686.88 839.85 1117.30 1131.96 1154.24 1237.04 1276.31 1424.66 1450.56 1485.21 1535.44 1556.56 1635.40 1700.11 1714.42 1742.48 1794.73 1882.46 1894.80 1942.25 2022.52 2053.70 2060.69 2080.01 2123.82 2152.70 2165.09 2173.44 2180.72 2186.55 2199.67 2226.42 2267.74 4006.83 4037.38 4333.05 4334.84 4384.28 4416.52 4423.32 4424.61 4441.93 4470.82 4505.45 4507.22 4554.41 Zero-point correction= 0.186454 (Hartree/Particle) Thermal correction to Energy= 0.197984 Thermal correction to Enthalpy= 0.198929 Thermal correction to Gibbs Free Energy= 0.147213 Sum of electronic and zero-point Energies= -772.377046 Sum of electronic and thermal Energies= -772.365515 Sum of electronic and thermal Enthalpies= -772.364571 Sum of electronic and thermal Free Energies= -772.416287 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.237 38.852 108.844 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.550 Vibrational 122.460 32.890 37.636 Vibration 1 0.594 1.984 5.809 Vibration 2 0.595 1.979 4.933 Vibration 3 0.598 1.968 4.111 Vibration 4 0.602 1.956 3.652 Vibration 5 0.613 1.919 2.878 Vibration 6 0.617 1.906 2.710 Vibration 7 0.634 1.853 2.222 Vibration 8 0.640 1.833 2.089 Vibration 9 0.655 1.787 1.838 Vibration 10 0.690 1.680 1.436 Vibration 11 0.708 1.630 1.296 Vibration 12 0.791 1.404 0.858 Vibration 13 0.811 1.356 0.789 Vibration 14 0.834 1.300 0.717 Vibration 15 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.193484D-67 -67.713356 -155.915764 Total V=0 0.112036D+19 18.049359 41.560184 Vib (Bot) 0.289548D-81 -81.538280 -187.748827 Vib (Bot) 1 0.683226D+01 0.834565 1.921656 Vib (Bot) 2 0.438501D+01 0.641970 1.478191 Vib (Bot) 3 0.288253D+01 0.459774 1.058668 Vib (Bot) 4 0.227456D+01 0.356897 0.821785 Vib (Bot) 5 0.151150D+01 0.179409 0.413104 Vib (Bot) 6 0.137969D+01 0.139782 0.321859 Vib (Bot) 7 0.104985D+01 0.021126 0.048645 Vib (Bot) 8 0.971698D+00 -0.012469 -0.028711 Vib (Bot) 9 0.834806D+00 -0.078414 -0.180556 Vib (Bot) 10 0.642410D+00 -0.192187 -0.442528 Vib (Bot) 11 0.581526D+00 -0.235431 -0.542100 Vib (Bot) 12 0.404834D+00 -0.392723 -0.904278 Vib (Bot) 13 0.378325D+00 -0.422135 -0.972002 Vib (Bot) 14 0.351104D+00 -0.454564 -1.046672 Vib (Bot) 15 0.260078D+00 -0.584896 -1.346773 Vib (V=0) 0.167662D+05 4.224435 9.727121 Vib (V=0) 1 0.735054D+01 0.866319 1.994773 Vib (V=0) 2 0.491342D+01 0.691384 1.591971 Vib (V=0) 3 0.342557D+01 0.534733 1.231269 Vib (V=0) 4 0.282886D+01 0.451612 1.039875 Vib (V=0) 5 0.209206D+01 0.320573 0.738147 Vib (V=0) 6 0.196750D+01 0.293914 0.676762 Vib (V=0) 7 0.166283D+01 0.220849 0.508522 Vib (V=0) 8 0.159279D+01 0.202159 0.465489 Vib (V=0) 9 0.147309D+01 0.168229 0.387361 Vib (V=0) 10 0.131406D+01 0.118615 0.273120 Vib (V=0) 11 0.126692D+01 0.102751 0.236592 Vib (V=0) 12 0.114334D+01 0.058177 0.133957 Vib (V=0) 13 0.112700D+01 0.051924 0.119560 Vib (V=0) 14 0.111096D+01 0.045699 0.105226 Vib (V=0) 15 0.106360D+01 0.026777 0.061656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.105935D+07 6.025041 13.873169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001826 -0.000004897 -0.000000796 2 6 -0.000000490 0.000005404 0.000000825 3 6 -0.000010015 0.000001412 -0.000000171 4 1 -0.000006360 0.000007179 0.000002213 5 1 -0.000003092 0.000002744 0.000004796 6 1 -0.000003923 0.000004550 -0.000004609 7 6 0.000003406 -0.000003884 -0.000005527 8 1 0.000003476 -0.000002389 -0.000005113 9 1 0.000003891 0.000001065 -0.000009990 10 1 0.000006836 -0.000004384 -0.000006377 11 1 0.000002365 -0.000005659 0.000001213 12 1 0.000000091 -0.000004218 0.000002900 13 1 -0.000002126 0.000001365 0.000004470 14 8 0.000013212 0.000006042 -0.000006723 15 6 -0.000005783 -0.000002607 -0.000000418 16 1 0.000006876 -0.000008274 0.000002094 17 6 0.000001752 -0.000000475 0.000002094 18 1 -0.000004290 0.000000482 0.000007019 19 1 0.000000908 -0.000004168 0.000007639 20 1 0.000002097 -0.000001467 -0.000000574 21 1 -0.000000996 -0.000004304 0.000010126 22 17 -0.000009661 0.000016483 -0.000005090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016483 RMS 0.000005307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012151 RMS 0.000003431 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03384 0.00187 0.00213 0.00274 0.00336 Eigenvalues --- 0.00457 0.00799 0.01467 0.02903 0.03252 Eigenvalues --- 0.03513 0.03921 0.04007 0.04532 0.04601 Eigenvalues --- 0.04692 0.04726 0.04938 0.05270 0.05404 Eigenvalues --- 0.06288 0.06581 0.07748 0.08060 0.08681 Eigenvalues --- 0.09109 0.10646 0.10709 0.11498 0.12194 Eigenvalues --- 0.12279 0.12547 0.12903 0.13114 0.13788 Eigenvalues --- 0.14886 0.16219 0.16350 0.19045 0.20448 Eigenvalues --- 0.21744 0.23583 0.26142 0.27323 0.27925 Eigenvalues --- 0.29244 0.31222 0.32598 0.33043 0.33125 Eigenvalues --- 0.33497 0.33773 0.33847 0.33989 0.34143 Eigenvalues --- 0.34493 0.34886 0.35387 0.39142 0.41799 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68027 -0.52146 -0.37365 0.12340 -0.12076 D22 A38 D26 D2 A9 1 0.09935 -0.08276 -0.07724 -0.07592 0.07528 Angle between quadratic step and forces= 74.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045241 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85254 -0.00001 0.00000 -0.00001 -0.00001 2.85253 R2 2.88828 -0.00000 0.00000 -0.00000 -0.00000 2.88827 R3 2.08312 -0.00000 0.00000 -0.00001 -0.00001 2.08311 R4 2.07328 0.00000 0.00000 -0.00000 -0.00000 2.07328 R5 2.72474 0.00000 0.00000 -0.00003 -0.00003 2.72471 R6 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R7 4.20213 -0.00001 0.00000 -0.00002 -0.00002 4.20211 R8 2.06614 -0.00000 0.00000 -0.00000 -0.00000 2.06614 R9 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R10 2.38169 0.00001 0.00000 0.00009 0.00009 2.38179 R11 2.06741 0.00000 0.00000 -0.00000 -0.00000 2.06741 R12 2.07325 0.00000 0.00000 0.00000 0.00000 2.07325 R13 2.07095 -0.00000 0.00000 0.00000 0.00000 2.07095 R14 2.68647 0.00001 0.00000 -0.00006 -0.00006 2.68642 R15 2.60154 -0.00001 0.00000 -0.00001 -0.00001 2.60153 R16 2.11108 0.00000 0.00000 0.00000 0.00000 2.11108 R17 2.91387 0.00000 0.00000 0.00001 0.00001 2.91388 R18 2.11412 0.00000 0.00000 -0.00000 -0.00000 2.11412 R19 2.07514 0.00000 0.00000 0.00001 0.00001 2.07515 R20 2.07883 0.00000 0.00000 0.00000 0.00000 2.07883 R21 2.07497 0.00000 0.00000 0.00000 0.00000 2.07497 A1 2.02997 -0.00000 0.00000 0.00002 0.00002 2.02999 A2 1.79880 -0.00000 0.00000 -0.00001 -0.00001 1.79879 A3 1.91105 0.00000 0.00000 -0.00001 -0.00001 1.91104 A4 1.92501 0.00000 0.00000 0.00002 0.00002 1.92503 A5 1.93618 -0.00000 0.00000 -0.00002 -0.00002 1.93616 A6 1.85024 0.00000 0.00000 0.00000 0.00000 1.85024 A7 2.04565 0.00000 0.00000 -0.00002 -0.00002 2.04563 A8 1.98621 0.00000 0.00000 0.00003 0.00003 1.98625 A9 1.81585 -0.00001 0.00000 -0.00007 -0.00007 1.81578 A10 2.00981 -0.00000 0.00000 0.00002 0.00002 2.00983 A11 1.93167 0.00001 0.00000 0.00009 0.00009 1.93176 A12 1.61102 -0.00000 0.00000 -0.00006 -0.00006 1.61096 A13 1.99803 -0.00000 0.00000 0.00004 0.00004 1.99806 A14 1.98589 -0.00000 0.00000 0.00001 0.00001 1.98590 A15 1.79686 0.00001 0.00000 0.00000 0.00000 1.79686 A16 1.93508 0.00000 0.00000 0.00001 0.00001 1.93510 A17 1.91741 -0.00000 0.00000 -0.00005 -0.00005 1.91735 A18 1.81509 -0.00000 0.00000 -0.00002 -0.00002 1.81507 A19 1.94056 -0.00000 0.00000 -0.00002 -0.00002 1.94054 A20 1.93836 -0.00000 0.00000 0.00000 0.00000 1.93836 A21 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A22 1.88414 0.00000 0.00000 0.00001 0.00001 1.88415 A23 1.88961 0.00000 0.00000 0.00001 0.00001 1.88962 A24 1.87846 -0.00000 0.00000 0.00000 0.00000 1.87846 A25 1.88646 -0.00001 0.00000 -0.00010 -0.00010 1.88636 A26 1.95710 0.00000 0.00000 0.00002 0.00002 1.95712 A27 1.97420 -0.00000 0.00000 -0.00001 -0.00001 1.97419 A28 1.97066 -0.00000 0.00000 -0.00002 -0.00002 1.97064 A29 1.86893 0.00000 0.00000 0.00001 0.00001 1.86894 A30 1.81722 0.00000 0.00000 0.00001 0.00001 1.81723 A31 1.86526 -0.00000 0.00000 -0.00001 -0.00001 1.86525 A32 1.92540 -0.00000 0.00000 -0.00001 -0.00001 1.92538 A33 1.96123 0.00000 0.00000 0.00000 0.00000 1.96123 A34 1.92264 0.00000 0.00000 0.00001 0.00001 1.92265 A35 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A36 1.87545 0.00000 0.00000 0.00000 0.00000 1.87545 A37 1.88852 -0.00000 0.00000 -0.00000 -0.00000 1.88852 A38 3.03767 0.00001 0.00000 0.00005 0.00005 3.03773 A39 3.24114 0.00000 0.00000 0.00012 0.00012 3.24127 D1 -3.02479 -0.00000 0.00000 -0.00020 -0.00020 -3.02498 D2 -0.60727 -0.00000 0.00000 -0.00015 -0.00015 -0.60742 D3 1.11977 -0.00001 0.00000 -0.00025 -0.00025 1.11953 D4 -0.91655 0.00000 0.00000 -0.00017 -0.00017 -0.91672 D5 1.50097 0.00000 0.00000 -0.00012 -0.00012 1.50085 D6 -3.05518 -0.00001 0.00000 -0.00022 -0.00022 -3.05539 D7 1.04676 0.00000 0.00000 -0.00017 -0.00017 1.04659 D8 -2.81891 0.00000 0.00000 -0.00012 -0.00012 -2.81903 D9 -1.09187 -0.00000 0.00000 -0.00022 -0.00022 -1.09209 D10 -1.14065 -0.00000 0.00000 -0.00038 -0.00038 -1.14103 D11 0.95777 -0.00000 0.00000 -0.00038 -0.00038 0.95740 D12 3.04242 -0.00000 0.00000 -0.00037 -0.00037 3.04205 D13 3.10308 0.00000 0.00000 -0.00039 -0.00039 3.10269 D14 -1.08167 0.00000 0.00000 -0.00040 -0.00040 -1.08207 D15 1.00298 0.00000 0.00000 -0.00039 -0.00039 1.00259 D16 1.05841 -0.00000 0.00000 -0.00039 -0.00039 1.05802 D17 -3.12634 -0.00000 0.00000 -0.00040 -0.00040 -3.12674 D18 -1.04169 -0.00000 0.00000 -0.00039 -0.00039 -1.04208 D19 3.11715 0.00001 0.00000 0.00020 0.00020 3.11735 D20 -0.91569 0.00000 0.00000 0.00026 0.00026 -0.91543 D21 1.03688 0.00001 0.00000 0.00025 0.00025 1.03713 D22 0.70922 0.00000 0.00000 0.00015 0.00015 0.70937 D23 2.95957 0.00000 0.00000 0.00021 0.00021 2.95978 D24 -1.37104 0.00000 0.00000 0.00019 0.00019 -1.37085 D25 -1.08821 -0.00000 0.00000 0.00017 0.00017 -1.08804 D26 1.16214 -0.00000 0.00000 0.00023 0.00023 1.16236 D27 3.11471 -0.00000 0.00000 0.00021 0.00021 3.11492 D28 -2.44636 -0.00000 0.00000 -0.00063 -0.00063 -2.44699 D29 1.67963 -0.00000 0.00000 -0.00069 -0.00069 1.67893 D30 -0.39799 0.00000 0.00000 -0.00063 -0.00063 -0.39862 D31 2.36438 0.00000 0.00000 -0.00003 -0.00003 2.36435 D32 -1.80305 0.00000 0.00000 -0.00001 -0.00001 -1.80306 D33 0.31807 -0.00000 0.00000 -0.00005 -0.00005 0.31802 D34 1.06202 -0.00000 0.00000 0.00001 0.00001 1.06203 D35 -3.11274 -0.00000 0.00000 -0.00000 -0.00000 -3.11274 D36 -1.00563 -0.00000 0.00000 0.00001 0.00001 -1.00562 D37 -3.05634 0.00000 0.00000 0.00004 0.00004 -3.05630 D38 -0.94791 0.00000 0.00000 0.00002 0.00002 -0.94788 D39 1.15920 0.00000 0.00000 0.00003 0.00003 1.15923 D40 -1.11742 0.00000 0.00000 0.00005 0.00005 -1.11737 D41 0.99101 0.00000 0.00000 0.00004 0.00004 0.99105 D42 3.09812 0.00000 0.00000 0.00005 0.00005 3.09816 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-8.483042D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1023 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4419 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0894 -DE/DX = 0.0 ! ! R7 R(2,22) 2.2237 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0934 -DE/DX = 0.0 ! ! R9 R(3,5) 1.096 -DE/DX = 0.0 ! ! R10 R(3,13) 1.2603 -DE/DX = 0.0 ! ! R11 R(7,8) 1.094 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0959 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4216 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3767 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1171 -DE/DX = 0.0 ! ! R17 R(15,17) 1.542 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1187 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0981 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1001 -DE/DX = 0.0 ! ! R21 R(17,20) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3088 -DE/DX = 0.0 ! ! A2 A(2,1,11) 103.0635 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.4951 -DE/DX = 0.0 ! ! A4 A(7,1,11) 110.295 -DE/DX = 0.0 ! ! A5 A(7,1,12) 110.9349 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.0109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2074 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.8017 -DE/DX = 0.0 ! ! A9 A(1,2,22) 104.0404 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.1536 -DE/DX = 0.0 ! ! A11 A(3,2,22) 110.6763 -DE/DX = 0.0 ! ! A12 A(6,2,22) 92.3046 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4785 -DE/DX = 0.0 ! ! A14 A(2,3,5) 113.7832 -DE/DX = 0.0 ! ! A15 A(2,3,13) 102.9522 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.8721 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.8594 -DE/DX = 0.0 ! ! A18 A(5,3,13) 103.9969 -DE/DX = 0.0 ! ! A19 A(1,7,8) 111.186 -DE/DX = 0.0 ! ! A20 A(1,7,9) 111.0597 -DE/DX = 0.0 ! ! A21 A(1,7,10) 110.6126 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.9531 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.2668 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.628 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.0865 -DE/DX = 0.0 ! ! A26 A(14,15,16) 112.1336 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.1133 -DE/DX = 0.0 ! ! A28 A(14,15,21) 112.9104 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.0817 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.1188 -DE/DX = 0.0 ! ! A31 A(17,15,21) 106.8717 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.3171 -DE/DX = 0.0 ! ! A33 A(15,17,19) 112.3702 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.1589 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.1772 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.4554 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.2043 -DE/DX = 0.0 ! ! A38 L(3,13,14,1,-1) 174.0458 -DE/DX = 0.0 ! ! A39 L(3,13,14,1,-2) 185.7038 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -173.3074 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -34.7939 -DE/DX = 0.0 ! ! D3 D(7,1,2,22) 64.1583 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -52.5146 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) 85.999 -DE/DX = 0.0 ! ! D6 D(11,1,2,22) -175.0488 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 59.9749 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -161.5115 -DE/DX = 0.0 ! ! D9 D(12,1,2,22) -62.5593 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -65.3547 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 54.8764 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 174.318 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) 177.7937 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) -61.9752 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) 57.4664 -DE/DX = 0.0 ! ! D16 D(12,1,7,8) 60.6426 -DE/DX = 0.0 ! ! D17 D(12,1,7,9) -179.1262 -DE/DX = 0.0 ! ! D18 D(12,1,7,10) -59.6846 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.5996 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -52.4653 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 59.409 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 40.6356 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 169.5707 -DE/DX = 0.0 ! ! D24 D(6,2,3,13) -78.555 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) -62.3497 -DE/DX = 0.0 ! ! D26 D(22,2,3,5) 66.5854 -DE/DX = 0.0 ! ! D27 D(22,2,3,13) 178.4598 -DE/DX = 0.0 ! ! D28 D(2,3,14,15) -140.166 -DE/DX = 0.0 ! ! D29 D(4,3,14,15) 96.2356 -DE/DX = 0.0 ! ! D30 D(5,3,14,15) -22.8029 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 135.469 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -103.3073 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 18.2242 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 60.849 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) -178.3467 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -57.6185 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -175.1152 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -54.311 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 66.4172 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.0233 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.7809 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 177.5091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.910288D+00 0.231372D+01 0.771774D+01 x 0.308284D-01 0.783580D-01 0.261374D+00 y 0.234171D+00 0.595203D+00 0.198538D+01 z -0.879111D+00 -0.223448D+01 -0.745342D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.133679D+03 0.198092D+02 0.220407D+02 aniso 0.109370D+03 0.162069D+02 0.180326D+02 xx 0.161756D+03 0.239698D+02 0.266700D+02 yx 0.532933D+02 0.789725D+01 0.878688D+01 yy 0.136672D+03 0.202527D+02 0.225341D+02 zx -0.835366D+01 -0.123788D+01 -0.137733D+01 zy -0.140007D+02 -0.207469D+01 -0.230840D+01 zz 0.102610D+03 0.152053D+02 0.169181D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04588087 0.06070106 -0.05309111 6 0.14006346 -0.64972377 -2.80948097 6 2.63805214 -0.99835766 -3.84034896 1 2.67317983 -1.55517075 -5.82973161 1 3.91306421 0.59751282 -3.49812913 1 -1.25425016 -2.04254750 -3.40433929 6 -2.70388689 0.12803921 1.07500734 1 -3.84486319 1.61971440 0.21056078 1 -3.68308697 -1.67591247 0.78294575 1 -2.62146020 0.47376402 3.11523108 1 1.10176170 -1.40083447 0.88829310 1 0.94031458 1.85614429 0.26672513 1 3.53151755 -2.74841394 -2.49443910 8 4.54878897 -4.46925444 -0.69972638 6 7.02777708 -3.81094617 -0.26468302 1 7.50875700 -3.83722228 1.79071061 6 8.92917199 -5.56094407 -1.61109313 1 8.65075026 -5.48219854 -3.66596304 1 10.90213226 -5.04798991 -1.20385629 1 8.63502855 -7.52748054 -1.01804646 1 7.47390178 -1.83615432 -0.87351253 17 -1.86635535 2.45920832 -4.80114313 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.910288D+00 0.231372D+01 0.771774D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.910288D+00 0.231372D+01 0.771774D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.133679D+03 0.198092D+02 0.220407D+02 aniso 0.109370D+03 0.162069D+02 0.180326D+02 xx 0.160654D+03 0.238065D+02 0.264883D+02 yx -0.484736D+02 -0.718305D+01 -0.799222D+01 yy 0.127020D+03 0.188224D+02 0.209427D+02 zx 0.235281D+02 0.348651D+01 0.387926D+01 zy -0.221727D+02 -0.328566D+01 -0.365579D+01 zz 0.113364D+03 0.167988D+02 0.186912D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H14Cl1O1(1-)\BESSELMAN\21- Oct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C6H14OCl(-1) E2 non Zaitsev TS\\-1,1\C,-0.0250740519,-0.03 81599577,0.0180468805\C,0.0222012946,-0.0505403834,1.5267528536\C,1.32 40163743,-0.0184533035,2.1458090509\H,1.3056357248,-0.0046181734,3.238 9190924\H,2.0082059225,-0.7909251672,1.7765197359\H,-0.7291345305,0.58 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There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 22 minutes 51.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 55.4 seconds. File lengths (MBytes): RWF= 147 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 21:04:18 2020.