Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/536082/Gau-21952.inp" -scrdir="/scratch/webmo-13362/536082/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21953. 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 cis Zaitsev TS ------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 C 5 B6 4 A5 1 D4 0 H 7 B7 5 A6 4 D5 0 H 7 B8 5 A7 4 D6 0 H 7 B9 5 A8 4 D7 0 H 4 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 O 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 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 1 B21 2 A20 3 D19 0 Variables: B1 1.09824 B2 1.098 B3 1.52346 B4 1.44354 B5 1.09 B6 1.4 B7 1.09 B8 1.09 B9 1.09 B10 1.09848 B11 1.0968 B12 2.26807 B13 3.56613 B14 1.3742 B15 1.11858 B16 1.54308 B17 1.09849 B18 1.10021 B19 1.09821 B20 1.11991 B21 3.52088 A1 107.44196 A2 112.16506 A3 117.7404 A4 117.29334 A5 114.59148 A6 109.47122 A7 109.47122 A8 109.47122 A9 112.24275 A10 107.71549 A11 143.05211 A12 156.00725 A13 108.84446 A14 112.24292 A15 113.31186 A16 110.28303 A17 112.42568 A18 110.16174 A19 113.12637 A20 61.96132 D1 -122.4054 D2 71.47146 D3 178.07189 D4 40.43075 D5 -131.16927 D6 -11.16927 D7 108.83073 D8 -60.69944 D9 115.30997 D10 -127.08226 D11 -133.64255 D12 -75.65283 D13 158.7925 D14 121.17563 D15 60.92757 D16 -178.28053 D17 -57.48859 D18 -117.24903 D19 -88.71986 3 tetrahedral angles replaced. Add virtual bond connecting atoms H13 and C4 Dist= 2.35D+00. Add virtual bond connecting atoms O14 and H13 Dist= 2.75D+00. Add virtual bond connecting atoms Cl22 and C5 Dist= 4.17D+00. Add virtual bond connecting atoms Cl22 and H8 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5235 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4435 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0985 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2439 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.09 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2052 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(8,22) 2.2441 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4569 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3742 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1186 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5431 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.1199 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0985 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.1002 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.442 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.1651 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.7155 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.1247 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.2961 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.879 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.7404 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 112.2427 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 109.6722 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 111.9487 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 100.4828 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 103.0059 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.2933 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 114.5915 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 111.9217 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 113.972 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 102.7934 calculate D2E/DX2 analytically ! ! A18 A(7,5,22) 92.7247 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(5,7,10) 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(7,8,22) 100.5103 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 108.5948 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 112.2429 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 113.3119 calculate D2E/DX2 analytically ! ! A29 A(14,15,21) 113.1264 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 106.8716 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 103.9491 calculate D2E/DX2 analytically ! ! A32 A(17,15,21) 106.6666 calculate D2E/DX2 analytically ! ! A33 A(15,17,18) 110.283 calculate D2E/DX2 analytically ! ! A34 A(15,17,19) 112.4257 calculate D2E/DX2 analytically ! ! A35 A(15,17,20) 110.1617 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 108.1569 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 107.4293 calculate D2E/DX2 analytically ! ! A38 A(19,17,20) 108.2235 calculate D2E/DX2 analytically ! ! A39 A(5,22,8) 54.6004 calculate D2E/DX2 analytically ! ! A40 L(4,13,14,10,-1) 180.9318 calculate D2E/DX2 analytically ! ! A41 L(4,13,14,10,-2) 185.1502 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 71.4715 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -60.6994 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -174.5543 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -48.8182 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 179.0109 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 65.156 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -168.0606 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 59.7685 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -54.0864 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) 178.0719 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,7) 40.4308 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -63.4872 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -49.6257 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,7) 172.7331 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 68.8152 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 59.1171 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,7) -78.524 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) 177.558 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) 97.1507 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) -137.3194 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) -22.5279 calculate D2E/DX2 analytically ! ! D22 D(4,5,7,8) -131.1693 calculate D2E/DX2 analytically ! ! D23 D(4,5,7,9) -11.1693 calculate D2E/DX2 analytically ! ! D24 D(4,5,7,10) 108.8307 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,8) 89.7719 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,9) -150.2281 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,10) -30.2281 calculate D2E/DX2 analytically ! ! D28 D(22,5,7,8) -15.5223 calculate D2E/DX2 analytically ! ! D29 D(22,5,7,9) 104.4777 calculate D2E/DX2 analytically ! ! D30 D(22,5,7,10) -135.5223 calculate D2E/DX2 analytically ! ! D31 D(4,5,22,8) 126.5672 calculate D2E/DX2 analytically ! ! D32 D(6,5,22,8) -106.688 calculate D2E/DX2 analytically ! ! D33 D(7,5,22,8) 8.6471 calculate D2E/DX2 analytically ! ! D34 D(5,7,8,22) 15.4954 calculate D2E/DX2 analytically ! ! D35 D(9,7,8,22) -104.5046 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,22) 135.4954 calculate D2E/DX2 analytically ! ! D37 D(7,8,22,5) -11.3137 calculate D2E/DX2 analytically ! ! D38 D(13,14,15,16) 136.5224 calculate D2E/DX2 analytically ! ! D39 D(13,14,15,17) -102.302 calculate D2E/DX2 analytically ! ! D40 D(13,14,15,21) 19.2733 calculate D2E/DX2 analytically ! ! D41 D(14,15,17,18) 60.9276 calculate D2E/DX2 analytically ! ! D42 D(14,15,17,19) -178.2805 calculate D2E/DX2 analytically ! ! D43 D(14,15,17,20) -57.4886 calculate D2E/DX2 analytically ! ! D44 D(16,15,17,18) -174.919 calculate D2E/DX2 analytically ! ! D45 D(16,15,17,19) -54.1271 calculate D2E/DX2 analytically ! ! D46 D(16,15,17,20) 66.6648 calculate D2E/DX2 analytically ! ! D47 D(21,15,17,18) -64.2025 calculate D2E/DX2 analytically ! ! D48 D(21,15,17,19) 56.5894 calculate D2E/DX2 analytically ! ! D49 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= 122 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 1 0 0.000000 0.000000 1.098241 3 1 0 1.047519 0.000000 -0.329115 4 6 0 -0.756100 1.191174 -0.574766 5 6 0 -0.148904 2.495057 -0.452268 6 1 0 -0.680699 3.337587 -0.894349 7 6 0 1.233658 2.516820 -0.671471 8 1 0 1.721100 3.062328 0.136565 9 1 0 1.612996 1.495380 -0.700843 10 1 0 1.443301 3.009696 -1.620798 11 1 0 -1.811662 1.199614 -0.270828 12 1 0 -0.446661 -0.944494 -0.333745 13 1 0 -0.822023 1.087609 -1.812602 14 8 0 -1.000772 1.049353 -3.258008 15 6 0 -2.240327 0.523444 -3.532480 16 1 0 -2.772954 1.091525 -4.335483 17 6 0 -2.191620 -0.951231 -3.984197 18 1 0 -1.758345 -1.577807 -3.192776 19 1 0 -3.188037 -1.348347 -4.228963 20 1 0 -1.553271 -1.054320 -4.871862 21 1 0 -2.940575 0.569054 -2.659682 22 17 0 0.069427 3.106856 1.655049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098241 0.000000 3 H 1.098004 1.770492 0.000000 4 C 1.523463 2.188501 2.175380 0.000000 5 C 2.540084 2.941353 2.769820 1.443538 0.000000 6 H 3.521747 3.946296 3.800752 2.171384 1.090000 7 C 2.882216 3.314842 2.546809 2.392869 1.400000 8 H 3.515493 3.642096 3.169925 3.184922 2.040939 9 H 2.308484 2.841588 1.641374 2.391872 2.040939 10 H 3.710576 4.305179 3.298994 3.039502 2.040939 11 H 2.189645 2.568179 3.101191 1.098482 2.115622 12 H 1.096796 1.772613 1.767672 2.171387 3.454449 13 H 2.268070 3.214284 2.622749 1.243909 2.069905 14 O 3.566133 4.591252 3.724923 2.698104 3.269238 15 C 4.215623 5.170749 4.620116 3.375925 4.212959 16 H 5.260904 6.197262 5.642554 4.268562 4.892331 17 C 4.645628 5.615979 4.975589 4.274908 5.340797 18 H 3.971785 4.898376 4.308469 3.940270 5.166131 19 H 5.464957 6.353009 5.913272 5.071158 6.186398 20 H 5.221042 6.258304 5.339686 4.913528 5.839789 21 H 4.005585 4.805496 4.654058 3.083155 4.046677 22 Cl 3.520875 3.157121 3.813939 3.053426 2.205165 6 7 8 9 10 6 H 0.000000 7 C 2.094779 0.000000 8 H 2.628153 1.090000 0.000000 9 H 2.948255 1.090000 1.779963 0.000000 10 H 2.268616 1.090000 1.779963 1.779963 0.000000 11 H 2.497756 3.342083 4.014484 3.464199 3.961515 12 H 4.324959 3.862412 4.579847 3.214021 4.567722 13 H 2.434248 2.751481 3.763807 2.707693 2.977063 14 O 3.305351 3.719719 4.794140 3.683723 3.535095 15 C 4.160719 4.922144 5.966635 4.879644 4.837882 16 H 4.611261 5.613322 6.639261 5.710539 5.368957 17 C 5.497637 5.893561 6.956918 5.589402 5.872585 18 H 5.532196 5.663483 6.687444 5.198091 5.810924 19 H 6.274104 6.866342 7.912744 6.601843 6.873453 20 H 5.989227 6.177645 7.263101 5.824398 6.005422 21 H 3.986003 5.017071 5.980521 5.042830 5.123904 22 Cl 2.667463 2.667634 2.244059 3.244949 3.553610 11 12 13 14 15 11 H 0.000000 12 H 2.542516 0.000000 13 H 1.835483 2.541133 0.000000 14 O 3.098930 3.582426 1.456919 0.000000 15 C 3.358472 3.950189 2.299533 1.374195 0.000000 16 H 4.178179 5.056770 3.189212 2.074454 1.118579 17 C 4.308087 4.046076 3.278489 2.438812 1.543077 18 H 4.031711 3.208686 3.144205 2.734985 2.182421 19 H 4.904422 4.780269 4.167818 3.387602 2.210620 20 H 5.129961 4.672382 3.805477 2.708361 2.180671 21 H 2.716372 3.731008 2.339809 2.086029 1.119913 22 Cl 3.299253 4.542586 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 0.329342 1.705880 0.582432 2 1 0 1.192577 2.308793 0.270256 3 1 0 0.466783 1.458965 1.643448 4 6 0 0.174187 0.445382 -0.259002 5 6 0 1.137758 -0.612470 -0.068524 6 1 0 1.001214 -1.523737 -0.650803 7 6 0 1.498936 -0.838368 1.265088 8 1 0 2.585179 -0.880242 1.345233 9 1 0 1.119760 -0.027171 1.886607 10 1 0 1.073071 -1.783570 1.601738 11 1 0 0.018042 0.671948 -1.322462 12 1 0 -0.563804 2.338082 0.507794 13 1 0 -0.874350 -0.143683 0.058616 14 8 0 -2.096768 -0.893997 0.314228 15 6 0 -3.038457 -0.527985 -0.617260 16 1 0 -3.593226 -1.408601 -1.027097 17 6 0 -4.096288 0.450004 -0.064434 18 1 0 -3.616801 1.379295 0.271988 19 1 0 -4.859696 0.709608 -0.812948 20 1 0 -4.603025 0.008247 0.803976 21 1 0 -2.594924 -0.042571 -1.523822 22 17 0 3.175910 0.020704 -0.623303 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2710960 0.5432262 0.5254317 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 447.6751278722 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= 3.55D-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= 9103692. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1158 516. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1730 1709. Error on total polarization charges = 0.01169 SCF Done: E(RB3LYP) = -772.529215884 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0053 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=79364614. 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= 2.46D+02 1.30D+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= 2.99D+01 1.20D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.22D-01 1.17D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.05D-03 4.13D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.05D-06 9.87D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 8.54D-10 2.95D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 5.06D-13 8.05D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.49D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 134.91 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 -- -101.46312 -19.02043 -10.22137 -10.17960 -10.16223 Alpha occ. eigenvalues -- -10.15182 -10.14865 -10.14410 -9.37892 -7.13955 Alpha occ. eigenvalues -- -7.13498 -7.13479 -0.88454 -0.81961 -0.72955 Alpha occ. eigenvalues -- -0.70602 -0.68839 -0.63681 -0.54983 -0.53073 Alpha occ. eigenvalues -- -0.47486 -0.44454 -0.42045 -0.40540 -0.39699 Alpha occ. eigenvalues -- -0.38955 -0.35996 -0.35076 -0.34208 -0.33504 Alpha occ. eigenvalues -- -0.32061 -0.31756 -0.30318 -0.26385 -0.25701 Alpha occ. eigenvalues -- -0.24517 -0.16807 -0.15835 Alpha virt. eigenvalues -- -0.01479 0.10329 0.12067 0.13229 0.15310 Alpha virt. eigenvalues -- 0.15895 0.17316 0.18603 0.19034 0.19530 Alpha virt. eigenvalues -- 0.20901 0.21664 0.23378 0.23641 0.24916 Alpha virt. eigenvalues -- 0.26853 0.27633 0.29578 0.33402 0.38491 Alpha virt. eigenvalues -- 0.42125 0.46498 0.48341 0.51009 0.54563 Alpha virt. eigenvalues -- 0.55301 0.57193 0.58209 0.58770 0.60266 Alpha virt. eigenvalues -- 0.61462 0.62957 0.64078 0.66090 0.67633 Alpha virt. eigenvalues -- 0.69844 0.70910 0.73401 0.76880 0.79210 Alpha virt. eigenvalues -- 0.80741 0.84596 0.85771 0.86963 0.87462 Alpha virt. eigenvalues -- 0.89587 0.89865 0.90359 0.92225 0.93421 Alpha virt. eigenvalues -- 0.93976 0.94975 0.95477 0.96283 0.98166 Alpha virt. eigenvalues -- 0.98945 1.00502 1.01621 1.03423 1.03879 Alpha virt. eigenvalues -- 1.07228 1.08996 1.12689 1.13423 1.23721 Alpha virt. eigenvalues -- 1.35002 1.36643 1.43086 1.46824 1.49696 Alpha virt. eigenvalues -- 1.53275 1.53421 1.57808 1.62349 1.64607 Alpha virt. eigenvalues -- 1.69926 1.80706 1.84197 1.87240 1.89319 Alpha virt. eigenvalues -- 1.91735 1.95993 1.99287 2.01027 2.06780 Alpha virt. eigenvalues -- 2.10586 2.12907 2.15781 2.19569 2.22654 Alpha virt. eigenvalues -- 2.23153 2.24994 2.26385 2.31074 2.34484 Alpha virt. eigenvalues -- 2.36388 2.42236 2.46352 2.49512 2.51215 Alpha virt. eigenvalues -- 2.53814 2.62562 2.72483 2.78029 2.81524 Alpha virt. eigenvalues -- 2.92391 3.94915 4.19559 4.22339 4.28979 Alpha virt. eigenvalues -- 4.33086 4.40567 4.44595 4.58514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116331 0.367185 0.372619 0.354629 -0.038517 0.005209 2 H 0.367185 0.583593 -0.033061 -0.031739 -0.007391 -0.000056 3 H 0.372619 -0.033061 0.575322 -0.038113 -0.006471 -0.000153 4 C 0.354629 -0.031739 -0.038113 5.334189 0.442623 -0.038809 5 C -0.038517 -0.007391 -0.006471 0.442623 4.957841 0.380731 6 H 0.005209 -0.000056 -0.000153 -0.038809 0.380731 0.562157 7 C -0.029679 0.001080 -0.005891 -0.053696 0.375129 -0.056721 8 H 0.000717 0.000057 -0.000608 0.005824 -0.042216 0.002012 9 H 0.000596 -0.000292 0.011729 -0.015587 -0.052455 0.006313 10 H 0.000885 -0.000040 0.000198 -0.000829 -0.031792 -0.007819 11 H -0.044464 -0.002866 0.004935 0.368180 -0.038564 -0.004606 12 H 0.369019 -0.033418 -0.026766 -0.033566 0.004614 -0.000106 13 H -0.018089 0.002248 -0.001933 0.170586 -0.021656 -0.001837 14 O 0.001126 -0.000042 0.000209 -0.101923 -0.003701 0.001662 15 C 0.000176 -0.000009 -0.000021 0.009439 0.000159 0.000219 16 H -0.000008 0.000000 0.000001 -0.001137 -0.000082 -0.000025 17 C -0.000001 -0.000000 0.000003 -0.000637 0.000017 0.000006 18 H -0.000033 0.000000 0.000008 -0.000376 -0.000009 -0.000001 19 H -0.000004 0.000000 -0.000000 0.000034 -0.000000 -0.000000 20 H 0.000002 0.000000 -0.000001 0.000056 0.000002 -0.000000 21 H -0.000328 0.000025 -0.000002 0.009711 0.000417 -0.000080 22 Cl -0.005507 0.009974 -0.000336 -0.045622 0.109282 -0.023678 7 8 9 10 11 12 1 C -0.029679 0.000717 0.000596 0.000885 -0.044464 0.369019 2 H 0.001080 0.000057 -0.000292 -0.000040 -0.002866 -0.033418 3 H -0.005891 -0.000608 0.011729 0.000198 0.004935 -0.026766 4 C -0.053696 0.005824 -0.015587 -0.000829 0.368180 -0.033566 5 C 0.375129 -0.042216 -0.052455 -0.031792 -0.038564 0.004614 6 H -0.056721 0.002012 0.006313 -0.007819 -0.004606 -0.000106 7 C 5.207281 0.383745 0.381639 0.353044 0.007591 0.000950 8 H 0.383745 0.531612 -0.024718 -0.023688 -0.000364 -0.000015 9 H 0.381639 -0.024718 0.562542 -0.025656 0.000577 -0.000363 10 H 0.353044 -0.023688 -0.025656 0.574552 -0.000188 -0.000016 11 H 0.007591 -0.000364 0.000577 -0.000188 0.607174 -0.001391 12 H 0.000950 -0.000015 -0.000363 -0.000016 -0.001391 0.581171 13 H -0.003942 -0.000127 -0.000579 0.001188 -0.021820 -0.001508 14 O -0.000028 -0.000014 0.000154 0.000784 -0.000847 0.000874 15 C -0.000055 -0.000000 0.000004 -0.000034 -0.000809 0.000150 16 H 0.000005 -0.000000 0.000000 0.000001 0.000018 0.000010 17 C -0.000003 0.000000 -0.000000 0.000001 -0.000067 -0.000090 18 H 0.000001 -0.000000 0.000001 -0.000000 0.000008 0.001129 19 H 0.000000 0.000000 0.000000 -0.000000 0.000004 0.000001 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000009 21 H 0.000015 0.000001 -0.000002 -0.000007 0.003951 -0.000208 22 Cl -0.114690 -0.020528 0.003566 0.007601 -0.003113 -0.000065 13 14 15 16 17 18 1 C -0.018089 0.001126 0.000176 -0.000008 -0.000001 -0.000033 2 H 0.002248 -0.000042 -0.000009 0.000000 -0.000000 0.000000 3 H -0.001933 0.000209 -0.000021 0.000001 0.000003 0.000008 4 C 0.170586 -0.101923 0.009439 -0.001137 -0.000637 -0.000376 5 C -0.021656 -0.003701 0.000159 -0.000082 0.000017 -0.000009 6 H -0.001837 0.001662 0.000219 -0.000025 0.000006 -0.000001 7 C -0.003942 -0.000028 -0.000055 0.000005 -0.000003 0.000001 8 H -0.000127 -0.000014 -0.000000 -0.000000 0.000000 -0.000000 9 H -0.000579 0.000154 0.000004 0.000000 -0.000000 0.000001 10 H 0.001188 0.000784 -0.000034 0.000001 0.000001 -0.000000 11 H -0.021820 -0.000847 -0.000809 0.000018 -0.000067 0.000008 12 H -0.001508 0.000874 0.000150 0.000010 -0.000090 0.001129 13 H 0.492254 0.149275 -0.028445 0.005455 0.001003 0.001828 14 O 0.149275 8.523619 0.308938 -0.046530 -0.074017 0.004844 15 C -0.028445 0.308938 4.738142 0.344735 0.330909 -0.029364 16 H 0.005455 -0.046530 0.344735 0.802856 -0.075711 0.007729 17 C 0.001003 -0.074017 0.330909 -0.075711 5.317689 0.357925 18 H 0.001828 0.004844 -0.029364 0.007729 0.357925 0.613139 19 H -0.000079 0.004404 -0.014088 0.005640 0.295900 -0.027996 20 H -0.000335 0.005079 -0.029500 -0.008187 0.356892 -0.037215 21 H -0.017385 -0.054581 0.329216 -0.076784 -0.068134 -0.008911 22 Cl 0.001484 -0.000071 -0.000000 -0.000001 0.000000 -0.000000 19 20 21 22 1 C -0.000004 0.000002 -0.000328 -0.005507 2 H 0.000000 0.000000 0.000025 0.009974 3 H -0.000000 -0.000001 -0.000002 -0.000336 4 C 0.000034 0.000056 0.009711 -0.045622 5 C -0.000000 0.000002 0.000417 0.109282 6 H -0.000000 -0.000000 -0.000080 -0.023678 7 C 0.000000 0.000000 0.000015 -0.114690 8 H 0.000000 0.000000 0.000001 -0.020528 9 H 0.000000 -0.000000 -0.000002 0.003566 10 H -0.000000 -0.000000 -0.000007 0.007601 11 H 0.000004 0.000004 0.003951 -0.003113 12 H 0.000001 -0.000009 -0.000208 -0.000065 13 H -0.000079 -0.000335 -0.017385 0.001484 14 O 0.004404 0.005079 -0.054581 -0.000071 15 C -0.014088 -0.029500 0.329216 -0.000000 16 H 0.005640 -0.008187 -0.076784 -0.000001 17 C 0.295900 0.356892 -0.068134 0.000000 18 H -0.027996 -0.037215 -0.008911 -0.000000 19 H 0.659914 -0.029691 0.004650 -0.000000 20 H -0.029691 0.618938 0.008375 0.000000 21 H 0.004650 0.008375 0.834458 0.000020 22 Cl -0.000000 0.000000 0.000020 17.633969 Mulliken charges: 1 1 C -0.451865 2 H 0.144751 3 H 0.148331 4 C -0.333238 5 C -0.027963 6 H 0.175581 7 C -0.445776 8 H 0.188311 9 H 0.152532 10 H 0.151815 11 H 0.126659 12 H 0.139603 13 H 0.292414 14 O -0.719216 15 C 0.040237 16 H 0.042016 17 C -0.441686 18 H 0.117292 19 H 0.101311 20 H 0.115590 21 H 0.035583 22 Cl -0.552286 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019179 4 C 0.085835 5 C 0.147618 7 C 0.046883 14 O -0.719216 15 C 0.117836 17 C -0.107493 22 Cl -0.552286 APT charges: 1 1 C 0.205094 2 H -0.043878 3 H -0.031178 4 C -0.816209 5 C 1.456784 6 H -0.059862 7 C -0.111945 8 H 0.038712 9 H 0.022441 10 H -0.029734 11 H 0.044326 12 H -0.042931 13 H 0.907059 14 O -1.594749 15 C 1.097343 16 H -0.315725 17 C 0.060393 18 H -0.065942 19 H -0.113365 20 H -0.065783 21 H -0.217153 22 Cl -1.323699 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087107 4 C 0.135177 5 C 1.396923 7 C -0.080526 14 O -1.594749 15 C 0.564465 17 C -0.184698 22 Cl -1.323699 Electronic spatial extent (au): = 2223.4511 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7823 Y= 1.4404 Z= 1.1600 Tot= 2.0081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7447 YY= -64.5445 ZZ= -64.7180 XY= -6.8250 XZ= 8.3118 YZ= 1.1497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7423 YY= 14.4579 ZZ= 14.2844 XY= -6.8250 XZ= 8.3118 YZ= 1.1497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.9729 YYY= -3.0619 ZZZ= 4.0230 XYY= 9.5642 XXY= 5.5521 XXZ= 19.5340 XZZ= -0.3444 YZZ= -0.2090 YYZ= -0.6199 XYZ= -1.0765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2925.9023 YYYY= -354.2376 ZZZZ= -266.9502 XXXY= -5.6923 XXXZ= 63.2707 YYYX= -7.4697 YYYZ= -2.3325 ZZZX= -3.6390 ZZZY= -0.1640 XXYY= -490.5463 XXZZ= -479.3188 YYZZ= -104.0220 XXYZ= -1.6753 YYXZ= -1.3020 ZZXY= -0.7524 N-N= 4.476751278722D+02 E-N=-2.728229253771D+03 KE= 7.684748766781D+02 Exact polarizability: 211.763 3.578 98.567 -4.051 -3.117 94.391 Approx polarizability: 226.545 8.504 107.032 -11.456 -6.005 105.057 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 -0.002697767 -0.004102071 0.000429345 2 1 0.000169630 0.000392051 0.000015962 3 1 -0.004657586 -0.007485125 0.002548262 4 6 -0.015381216 0.003278047 0.002035362 5 6 -0.054566436 -0.014406442 0.009701711 6 1 -0.007836453 -0.000010648 0.010990925 7 6 0.078619368 0.008108511 -0.020976063 8 1 0.011722382 -0.000292345 -0.012405951 9 1 0.010841153 0.008687078 -0.001976030 10 1 0.006268530 0.001263549 -0.006253383 11 1 0.000045555 -0.002057944 -0.001658545 12 1 -0.000551588 0.000761503 -0.000180157 13 1 -0.001080507 0.000526163 -0.004083261 14 8 -0.000255175 -0.000826314 0.002034863 15 6 0.001783150 -0.000266441 0.000589591 16 1 0.000108639 0.000190432 -0.000075549 17 6 -0.000562205 -0.000097395 -0.000182800 18 1 -0.000082038 0.000069338 0.000001299 19 1 -0.000073182 -0.000177621 -0.000031744 20 1 -0.000065191 0.000047378 0.000054092 21 1 -0.000245879 0.000133379 0.000145404 22 17 -0.021503184 0.006264916 0.019276665 ------------------------------------------------------------------- Cartesian Forces: Max 0.078619368 RMS 0.013475505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090497741 RMS 0.011179925 Search for a saddle point. Step number 1 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03382 -0.00374 -0.00126 0.00027 0.00194 Eigenvalues --- 0.00348 0.00365 0.01564 0.01913 0.02568 Eigenvalues --- 0.02711 0.02764 0.03267 0.03876 0.04351 Eigenvalues --- 0.04422 0.04510 0.04587 0.04632 0.04708 Eigenvalues --- 0.05221 0.05385 0.05612 0.06319 0.07472 Eigenvalues --- 0.07491 0.08322 0.09159 0.10595 0.10878 Eigenvalues --- 0.11961 0.12102 0.12229 0.12531 0.13000 Eigenvalues --- 0.14507 0.15469 0.16326 0.16723 0.17890 Eigenvalues --- 0.23587 0.25809 0.25841 0.26987 0.27719 Eigenvalues --- 0.30549 0.31901 0.32992 0.33021 0.33029 Eigenvalues --- 0.33191 0.33360 0.33889 0.34301 0.34736 Eigenvalues --- 0.35042 0.35428 0.41907 0.45789 0.60650 Eigenvectors required to have negative eigenvalues: R15 R10 R7 A25 R5 1 0.65373 -0.54717 -0.32562 -0.14571 0.12346 A18 D11 D13 D15 D17 1 0.11763 0.11597 -0.08664 -0.08302 0.07467 RFO step: Lambda0=2.093765029D-04 Lambda=-3.39289397D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.10133867 RMS(Int)= 0.00615219 Iteration 2 RMS(Cart)= 0.00672179 RMS(Int)= 0.00142574 Iteration 3 RMS(Cart)= 0.00004673 RMS(Int)= 0.00142498 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00142498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 0.00002 0.00000 0.00075 0.00075 2.07613 R2 2.07493 -0.00520 0.00000 -0.00309 -0.00309 2.07183 R3 2.87893 0.00538 0.00000 -0.00027 -0.00027 2.87866 R4 2.07264 -0.00038 0.00000 -0.00033 -0.00033 2.07231 R5 2.72789 0.01847 0.00000 0.00649 0.00649 2.73438 R6 2.07583 -0.00052 0.00000 -0.00182 -0.00182 2.07401 R7 2.35065 0.00165 0.00000 -0.00862 -0.00862 2.34203 R8 2.05980 -0.00064 0.00000 -0.00108 -0.00108 2.05872 R9 2.64562 0.09050 0.00000 0.10385 0.10293 2.74854 R10 4.16716 0.00384 0.00000 -0.03203 -0.03110 4.13606 R11 2.05980 -0.00144 0.00000 -0.00522 -0.00465 2.05515 R12 2.05980 -0.00433 0.00000 0.00324 0.00324 2.06304 R13 2.05980 0.00722 0.00000 0.01043 0.01043 2.07023 R14 4.24066 0.02660 0.00000 0.23460 0.23404 4.47470 R15 2.75318 -0.00258 0.00000 0.02252 0.02252 2.77570 R16 2.59685 -0.00087 0.00000 -0.00426 -0.00426 2.59259 R17 2.11381 0.00009 0.00000 0.00164 0.00164 2.11545 R18 2.91599 0.00021 0.00000 0.00152 0.00152 2.91751 R19 2.11633 0.00027 0.00000 0.00218 0.00218 2.11851 R20 2.07584 -0.00006 0.00000 0.00015 0.00015 2.07599 R21 2.07909 0.00013 0.00000 0.00025 0.00025 2.07934 R22 2.07532 -0.00008 0.00000 -0.00001 -0.00001 2.07530 A1 1.87522 -0.00291 0.00000 0.00563 0.00553 1.88074 A2 1.95765 -0.00156 0.00000 0.00648 0.00643 1.96408 A3 1.87999 0.00094 0.00000 -0.00072 -0.00070 1.87929 A4 1.93949 0.01051 0.00000 0.00819 0.00814 1.94763 A5 1.87267 -0.00399 0.00000 -0.00879 -0.00878 1.86389 A6 1.93520 -0.00334 0.00000 -0.01121 -0.01119 1.92401 A7 2.05496 0.02225 0.00000 0.02338 0.02364 2.07860 A8 1.95901 -0.01007 0.00000 -0.00423 -0.00442 1.95458 A9 1.91414 -0.00382 0.00000 -0.02524 -0.02553 1.88861 A10 1.95387 -0.00778 0.00000 -0.01177 -0.01180 1.94208 A11 1.75376 -0.00554 0.00000 0.01776 0.01794 1.77170 A12 1.79779 0.00327 0.00000 -0.00230 -0.00239 1.79541 A13 2.04715 -0.01784 0.00000 -0.04327 -0.04450 2.00265 A14 2.00000 0.03156 0.00000 0.05628 0.05789 2.05789 A15 1.95340 -0.00133 0.00000 0.00615 0.00214 1.95554 A16 1.98919 -0.00667 0.00000 -0.00440 -0.00418 1.98500 A17 1.79408 0.00021 0.00000 -0.04587 -0.04386 1.75023 A18 1.61835 -0.00703 0.00000 0.03717 0.03403 1.65239 A19 1.91063 -0.01316 0.00000 -0.01581 -0.01878 1.89185 A20 1.91063 0.01278 0.00000 0.02447 0.02178 1.93241 A21 1.91063 0.00867 0.00000 0.00847 0.01221 1.92284 A22 1.91063 -0.00316 0.00000 -0.02671 -0.02333 1.88730 A23 1.91063 0.00209 0.00000 0.01091 0.00968 1.92031 A24 1.91063 -0.00722 0.00000 -0.00133 -0.00187 1.90876 A25 1.75424 0.00905 0.00000 -0.05834 -0.05982 1.69442 A26 1.89534 -0.00082 0.00000 -0.01300 -0.01300 1.88234 A27 1.95901 -0.00061 0.00000 0.00083 0.00083 1.95984 A28 1.97767 0.00135 0.00000 0.00455 0.00455 1.98222 A29 1.97443 -0.00036 0.00000 0.00073 0.00073 1.97516 A30 1.86526 -0.00023 0.00000 -0.00165 -0.00166 1.86360 A31 1.81425 0.00008 0.00000 -0.00170 -0.00171 1.81254 A32 1.86168 -0.00032 0.00000 -0.00356 -0.00357 1.85811 A33 1.92480 -0.00010 0.00000 -0.00107 -0.00107 1.92373 A34 1.96220 0.00025 0.00000 0.00067 0.00067 1.96287 A35 1.92269 -0.00007 0.00000 0.00086 0.00086 1.92354 A36 1.88769 -0.00008 0.00000 0.00001 0.00001 1.88771 A37 1.87500 0.00006 0.00000 0.00007 0.00007 1.87507 A38 1.88886 -0.00006 0.00000 -0.00057 -0.00057 1.88829 A39 0.95296 0.01212 0.00000 -0.00863 -0.01147 0.94149 A40 3.15785 -0.00081 0.00000 0.02761 0.02772 3.18557 A41 3.23148 -0.00383 0.00000 -0.03931 -0.03927 3.19221 D1 1.24741 -0.00050 0.00000 -0.00898 -0.00887 1.23854 D2 -1.05941 -0.00062 0.00000 -0.01047 -0.01042 -1.06982 D3 -3.04655 0.00345 0.00000 0.01003 0.00996 -3.03658 D4 -0.85204 -0.00304 0.00000 -0.02633 -0.02629 -0.87832 D5 3.12433 -0.00316 0.00000 -0.02782 -0.02783 3.09650 D6 1.13719 0.00091 0.00000 -0.00732 -0.00745 1.12974 D7 -2.93321 -0.00270 0.00000 -0.01329 -0.01322 -2.94643 D8 1.04316 -0.00282 0.00000 -0.01478 -0.01476 1.02840 D9 -0.94399 0.00125 0.00000 0.00572 0.00562 -0.93836 D10 3.10794 0.01025 0.00000 0.00912 0.00844 3.11638 D11 0.70565 0.00365 0.00000 -0.00096 -0.00147 0.70418 D12 -1.10806 -0.00368 0.00000 -0.07954 -0.07793 -1.18599 D13 -0.86613 0.00929 0.00000 0.01391 0.01311 -0.85302 D14 3.01476 0.00269 0.00000 0.00383 0.00320 3.01796 D15 1.20105 -0.00465 0.00000 -0.07475 -0.07326 1.12779 D16 1.03179 0.00769 0.00000 0.01609 0.01510 1.04689 D17 -1.37050 0.00109 0.00000 0.00600 0.00519 -1.36531 D18 3.09897 -0.00624 0.00000 -0.07257 -0.07127 3.02771 D19 1.69560 -0.01053 0.00000 0.00745 0.00789 1.70348 D20 -2.39668 0.00986 0.00000 0.03533 0.03499 -2.36168 D21 -0.39319 0.00148 0.00000 0.03424 0.03414 -0.35904 D22 -2.28934 0.00044 0.00000 -0.18271 -0.18449 -2.47383 D23 -0.19494 -0.00367 0.00000 -0.21012 -0.21145 -0.40639 D24 1.89945 0.00063 0.00000 -0.19158 -0.19216 1.70729 D25 1.56681 -0.00043 0.00000 -0.17463 -0.17671 1.39010 D26 -2.62198 -0.00453 0.00000 -0.20204 -0.20367 -2.82564 D27 -0.52758 -0.00024 0.00000 -0.18350 -0.18438 -0.71196 D28 -0.27092 0.00381 0.00000 -0.14069 -0.14345 -0.41437 D29 1.82348 -0.00030 0.00000 -0.16810 -0.17041 1.65307 D30 -2.36531 0.00399 0.00000 -0.14956 -0.15113 -2.51644 D31 2.20901 0.02757 0.00000 0.15203 0.15073 2.35975 D32 -1.86206 0.00507 0.00000 0.07176 0.07083 -1.79123 D33 0.15092 -0.00375 0.00000 0.07002 0.06786 0.21878 D34 0.27045 -0.00472 0.00000 0.11947 0.11261 0.38306 D35 -1.82395 -0.01038 0.00000 0.11554 0.11118 -1.71277 D36 2.36484 -0.00088 0.00000 0.12685 0.12185 2.48669 D37 -0.19746 -0.00246 0.00000 -0.09795 -0.09837 -0.29583 D38 2.38277 -0.00019 0.00000 0.02060 0.02060 2.40336 D39 -1.78551 0.00004 0.00000 0.02241 0.02241 -1.76309 D40 0.33638 0.00037 0.00000 0.02172 0.02172 0.35810 D41 1.06339 0.00008 0.00000 -0.00167 -0.00167 1.06171 D42 -3.11158 0.00007 0.00000 -0.00196 -0.00196 -3.11354 D43 -1.00337 0.00011 0.00000 -0.00163 -0.00163 -1.00500 D44 -3.05291 0.00003 0.00000 0.00118 0.00118 -3.05173 D45 -0.94470 0.00002 0.00000 0.00090 0.00089 -0.94380 D46 1.16352 0.00006 0.00000 0.00122 0.00122 1.16474 D47 -1.12054 -0.00013 0.00000 -0.00302 -0.00302 -1.12357 D48 0.98767 -0.00014 0.00000 -0.00331 -0.00330 0.98437 D49 3.09589 -0.00010 0.00000 -0.00298 -0.00298 3.09291 Item Value Threshold Converged? Maximum Force 0.090498 0.000450 NO RMS Force 0.011180 0.000300 NO Maximum Displacement 0.425575 0.001800 NO RMS Displacement 0.102500 0.001200 NO Predicted change in Energy=-1.827843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006473 -0.056303 -0.086631 2 1 0 -0.003893 -0.113835 1.010499 3 1 0 1.036108 -0.078362 -0.425098 4 6 0 -0.738138 1.175182 -0.604912 5 6 0 -0.135595 2.478581 -0.426534 6 1 0 -0.706991 3.306249 -0.845249 7 6 0 1.300088 2.598031 -0.626577 8 1 0 1.693943 3.287533 0.116530 9 1 0 1.790949 1.632735 -0.488360 10 1 0 1.511246 2.971908 -1.634441 11 1 0 -1.794649 1.180871 -0.307753 12 1 0 -0.482343 -0.968243 -0.466748 13 1 0 -0.799285 1.097970 -1.840341 14 8 0 -0.967800 1.022783 -3.297539 15 6 0 -2.223824 0.532427 -3.550880 16 1 0 -2.731774 1.077267 -4.386524 17 6 0 -2.238319 -0.966086 -3.922123 18 1 0 -1.833717 -1.565997 -3.095533 19 1 0 -3.250485 -1.333281 -4.148909 20 1 0 -1.603744 -1.145560 -4.800276 21 1 0 -2.926843 0.652244 -2.685892 22 17 0 -0.072415 3.073182 1.678910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098640 0.000000 3 H 1.096367 1.773076 0.000000 4 C 1.523320 2.193224 2.179828 0.000000 5 C 2.560829 2.966990 2.812623 1.446971 0.000000 6 H 3.517525 3.954128 3.830210 2.144803 1.089426 7 C 3.007346 3.425580 2.696916 2.485827 1.454466 8 H 3.756850 3.905269 3.472082 3.301140 2.072808 9 H 2.498992 2.918654 1.871267 2.572784 2.104959 10 H 3.724144 4.337414 3.315481 3.057430 2.101070 11 H 2.185650 2.573103 3.100423 1.097521 2.109649 12 H 1.096620 1.772339 1.760487 2.163051 3.464455 13 H 2.244191 3.198188 2.599102 1.239349 2.084567 14 O 3.521152 4.558532 3.671387 2.706698 3.324843 15 C 4.155029 5.113895 4.557491 3.361416 4.231991 16 H 5.215489 6.163434 5.587961 4.276069 4.938152 17 C 4.529883 5.481765 4.872279 4.223678 5.339130 18 H 3.830338 4.724038 4.192871 3.862324 5.134762 19 H 5.353167 6.216664 5.815193 5.016392 6.171621 20 H 5.094723 6.114661 5.220144 4.871980 5.866811 21 H 3.973256 4.774288 4.620601 3.065024 4.028805 22 Cl 3.593767 3.257076 3.948152 3.043261 2.188707 6 7 8 9 10 6 H 0.000000 7 C 2.139570 0.000000 8 H 2.586475 1.087540 0.000000 9 H 3.027825 1.091716 1.764556 0.000000 10 H 2.378062 1.095519 1.788546 1.784690 0.000000 11 H 2.447271 3.418683 4.097354 3.618469 3.987086 12 H 4.297094 3.990102 4.815398 3.454477 4.567570 13 H 2.423886 2.851451 3.852235 2.970377 2.982045 14 O 3.360948 3.841714 4.885677 3.984247 3.565201 15 C 4.161166 5.023567 6.032362 5.167988 4.855363 16 H 4.648520 5.718902 6.689525 5.996603 5.400634 17 C 5.483153 6.006986 7.061634 5.897423 5.899197 18 H 5.483801 5.766768 6.805769 5.492490 5.823757 19 H 6.237690 6.969201 7.999579 6.900212 6.894294 20 H 6.022043 6.313990 7.396082 6.151055 6.056337 21 H 3.919114 5.088597 6.012485 5.296043 5.116935 22 Cl 2.613118 2.724849 2.367909 3.200636 3.673762 11 12 13 14 15 11 H 0.000000 12 H 2.523117 0.000000 13 H 1.829330 2.501289 0.000000 14 O 3.106042 3.494744 1.468835 0.000000 15 C 3.335047 3.846640 2.296757 1.371942 0.000000 16 H 4.186325 4.960716 3.196560 2.073755 1.119449 17 C 4.227284 3.875961 3.265725 2.441295 1.543882 18 H 3.913889 3.015631 3.121262 2.737225 2.182409 19 H 4.816108 4.621058 4.153174 3.389177 2.211909 20 H 5.062755 4.479782 3.800236 2.713733 2.182001 21 H 2.686421 3.677793 2.332409 2.085488 1.121069 22 Cl 3.239408 4.594019 4.100601 5.456272 6.199572 16 17 18 19 20 16 H 0.000000 17 C 2.152778 0.000000 18 H 3.075713 1.098566 0.000000 19 H 2.477148 1.100339 1.780728 0.000000 20 H 2.526776 1.098203 1.770820 1.780807 0.000000 21 H 1.763759 2.149726 2.506656 2.487463 3.074623 22 Cl 6.917034 7.237292 6.886180 7.967467 7.881789 21 22 21 H 0.000000 22 Cl 5.749800 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 0.231962 1.630238 0.789214 2 1 0 1.067705 2.306741 0.563631 3 1 0 0.339775 1.300823 1.829349 4 6 0 0.162931 0.447977 -0.168908 5 6 0 1.170338 -0.587135 -0.082881 6 1 0 1.039149 -1.410510 -0.784089 7 6 0 1.602218 -1.008481 1.240530 8 1 0 2.673320 -1.194198 1.209035 9 1 0 1.414908 -0.223718 1.975993 10 1 0 1.072079 -1.919674 1.538592 11 1 0 0.009376 0.768871 -1.207176 12 1 0 -0.693819 2.215680 0.736630 13 1 0 -0.869888 -0.190949 0.078160 14 8 0 -2.115850 -0.943245 0.275918 15 6 0 -3.021523 -0.510149 -0.659181 16 1 0 -3.597188 -1.354723 -1.115766 17 6 0 -4.059993 0.485112 -0.098282 18 1 0 -3.556853 1.383954 0.283532 19 1 0 -4.793812 0.798605 -0.855894 20 1 0 -4.605335 0.031997 0.740371 21 1 0 -2.541318 -0.006548 -1.538148 22 17 0 3.144300 0.134955 -0.693207 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0825790 0.5430743 0.5275318 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 444.8982826835 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= 3.93D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998844 -0.047838 -0.001550 -0.004435 Ang= -5.51 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= 9313932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1294 1182. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 5.64D-15 for 1485 768. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -772.547596302 A.U. after 11 cycles NFock= 11 Conv=0.55D-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=79364614. 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= 2.37D+02 1.27D+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= 2.73D+01 1.17D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.24D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.13D-03 3.33D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.00D-06 1.09D-04. 32 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 8.24D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 4.76D-13 6.41D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.37D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 366 with 69 vectors. Isotropic polarizability for W= 0.000000 134.58 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 -0.001112851 -0.001641753 0.000631567 2 1 0.000387478 0.000314754 -0.000028726 3 1 -0.001718256 -0.003016949 0.000932020 4 6 -0.007312325 0.002595055 -0.001792491 5 6 -0.020173017 -0.011611814 0.003830623 6 1 -0.003762528 0.001153785 0.008063121 7 6 0.033856384 0.004722812 -0.008824466 8 1 0.009206024 0.003304098 -0.008739104 9 1 0.004375869 0.003749038 -0.001101587 10 1 0.002510080 -0.000501129 -0.002524883 11 1 -0.000199910 -0.001192121 -0.001217904 12 1 -0.000536869 0.000359363 0.000282952 13 1 -0.000575108 0.000949053 -0.002132871 14 8 0.000281663 -0.001099009 0.001325885 15 6 0.000711327 0.000101760 0.000297239 16 1 0.000055891 0.000042069 -0.000020012 17 6 -0.000331629 0.000012552 -0.000118136 18 1 -0.000070407 -0.000027547 -0.000079876 19 1 -0.000060140 -0.000064314 0.000028475 20 1 0.000012556 0.000050218 0.000027821 21 1 -0.000200586 0.000071983 -0.000009379 22 17 -0.015343646 0.001728097 0.011169733 ------------------------------------------------------------------- Cartesian Forces: Max 0.033856384 RMS 0.006227926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038919263 RMS 0.004917122 Search for a saddle point. Step number 2 out of a maximum of 122 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 --- -0.03169 -0.00199 -0.00032 0.00059 0.00159 Eigenvalues --- 0.00320 0.00434 0.01549 0.01848 0.02234 Eigenvalues --- 0.02311 0.02466 0.03199 0.03761 0.04358 Eigenvalues --- 0.04514 0.04539 0.04558 0.04600 0.04695 Eigenvalues --- 0.05254 0.05382 0.05969 0.06276 0.07328 Eigenvalues --- 0.07667 0.08211 0.09075 0.10079 0.10574 Eigenvalues --- 0.11251 0.12056 0.12211 0.12369 0.12965 Eigenvalues --- 0.14094 0.15336 0.16236 0.16298 0.17972 Eigenvalues --- 0.22884 0.23174 0.25646 0.26745 0.27429 Eigenvalues --- 0.30057 0.32646 0.32972 0.33016 0.33051 Eigenvalues --- 0.33212 0.33436 0.33741 0.33864 0.34398 Eigenvalues --- 0.34676 0.35264 0.36049 0.41929 0.45915 Eigenvectors required to have negative eigenvalues: R15 R10 R7 A25 R5 1 -0.65626 0.55045 0.31858 0.13899 -0.12669 A18 D13 D11 D15 D17 1 -0.10460 0.10417 -0.10396 0.08028 -0.06728 RFO step: Lambda0=5.532569380D-05 Lambda=-1.43117945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.13097247 RMS(Int)= 0.01634133 Iteration 2 RMS(Cart)= 0.05248565 RMS(Int)= 0.00114880 Iteration 3 RMS(Cart)= 0.00168099 RMS(Int)= 0.00061058 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00061058 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07613 -0.00005 0.00000 0.00061 0.00061 2.07674 R2 2.07183 -0.00185 0.00000 -0.00021 -0.00021 2.07162 R3 2.87866 0.00242 0.00000 0.00265 0.00265 2.88130 R4 2.07231 -0.00017 0.00000 -0.00045 -0.00045 2.07186 R5 2.73438 0.00699 0.00000 0.00113 0.00113 2.73551 R6 2.07401 -0.00014 0.00000 -0.00087 -0.00087 2.07314 R7 2.34203 0.00068 0.00000 0.00327 0.00327 2.34530 R8 2.05872 -0.00025 0.00000 -0.00061 -0.00061 2.05811 R9 2.74854 0.03892 0.00000 0.05989 0.05985 2.80839 R10 4.13606 0.00156 0.00000 -0.01470 -0.01429 4.12177 R11 2.05515 0.00046 0.00000 0.00144 0.00188 2.05703 R12 2.06304 -0.00150 0.00000 0.00152 0.00152 2.06457 R13 2.07023 0.00264 0.00000 0.00394 0.00394 2.07417 R14 4.47470 0.01678 0.00000 0.26205 0.26152 4.73622 R15 2.77570 -0.00147 0.00000 -0.01727 -0.01727 2.75842 R16 2.59259 -0.00019 0.00000 0.00246 0.00246 2.59506 R17 2.11545 0.00001 0.00000 0.00078 0.00078 2.11624 R18 2.91751 0.00008 0.00000 0.00142 0.00142 2.91894 R19 2.11851 0.00013 0.00000 -0.00055 -0.00055 2.11796 R20 2.07599 -0.00007 0.00000 0.00023 0.00023 2.07622 R21 2.07934 0.00007 0.00000 -0.00040 -0.00040 2.07894 R22 2.07530 -0.00002 0.00000 0.00009 0.00009 2.07540 A1 1.88074 -0.00136 0.00000 -0.00107 -0.00108 1.87966 A2 1.96408 -0.00067 0.00000 0.00050 0.00050 1.96458 A3 1.87929 0.00037 0.00000 0.00022 0.00022 1.87950 A4 1.94763 0.00432 0.00000 0.00447 0.00447 1.95209 A5 1.86389 -0.00143 0.00000 -0.00031 -0.00030 1.86358 A6 1.92401 -0.00140 0.00000 -0.00392 -0.00392 1.92010 A7 2.07860 0.00802 0.00000 0.00445 0.00443 2.08303 A8 1.95458 -0.00390 0.00000 -0.00175 -0.00167 1.95292 A9 1.88861 -0.00144 0.00000 -0.00726 -0.00725 1.88136 A10 1.94208 -0.00279 0.00000 -0.00427 -0.00434 1.93774 A11 1.77170 -0.00150 0.00000 0.00345 0.00345 1.77515 A12 1.79541 0.00100 0.00000 0.00610 0.00610 1.80151 A13 2.00265 -0.00721 0.00000 -0.01657 -0.01709 1.98556 A14 2.05789 0.01329 0.00000 0.02843 0.02852 2.08641 A15 1.95554 -0.00161 0.00000 0.00116 -0.00130 1.95424 A16 1.98500 -0.00292 0.00000 -0.00745 -0.00699 1.97801 A17 1.75023 -0.00154 0.00000 -0.05451 -0.05364 1.69659 A18 1.65239 -0.00143 0.00000 0.04633 0.04537 1.69776 A19 1.89185 -0.00575 0.00000 0.00495 0.00479 1.89664 A20 1.93241 0.00511 0.00000 0.01235 0.01101 1.94343 A21 1.92284 0.00368 0.00000 -0.00512 -0.00374 1.91910 A22 1.88730 -0.00066 0.00000 -0.00003 0.00093 1.88823 A23 1.92031 0.00085 0.00000 -0.00471 -0.00567 1.91465 A24 1.90876 -0.00331 0.00000 -0.00729 -0.00730 1.90146 A25 1.69442 0.00331 0.00000 -0.06543 -0.06486 1.62956 A26 1.88234 -0.00003 0.00000 -0.00457 -0.00457 1.87777 A27 1.95984 -0.00034 0.00000 -0.00157 -0.00155 1.95828 A28 1.98222 0.00086 0.00000 0.01059 0.01059 1.99281 A29 1.97516 -0.00017 0.00000 -0.00228 -0.00230 1.97286 A30 1.86360 -0.00027 0.00000 -0.00662 -0.00661 1.85699 A31 1.81254 0.00003 0.00000 -0.00097 -0.00098 1.81157 A32 1.85811 -0.00018 0.00000 -0.00035 -0.00036 1.85775 A33 1.92373 0.00011 0.00000 0.00853 0.00853 1.93225 A34 1.96287 0.00005 0.00000 -0.00488 -0.00487 1.95799 A35 1.92354 -0.00010 0.00000 0.00109 0.00108 1.92462 A36 1.88771 -0.00009 0.00000 -0.00437 -0.00436 1.88335 A37 1.87507 -0.00001 0.00000 0.00069 0.00067 1.87574 A38 1.88829 0.00003 0.00000 -0.00109 -0.00109 1.88720 A39 0.94149 0.00442 0.00000 -0.01861 -0.01990 0.92159 A40 3.18557 0.00026 0.00000 -0.00812 -0.00815 3.17742 A41 3.19221 -0.00257 0.00000 -0.03692 -0.03689 3.15531 D1 1.23854 -0.00061 0.00000 -0.04430 -0.04430 1.19424 D2 -1.06982 -0.00035 0.00000 -0.04038 -0.04035 -1.11017 D3 -3.03658 0.00133 0.00000 -0.04260 -0.04263 -3.07921 D4 -0.87832 -0.00150 0.00000 -0.04650 -0.04651 -0.92484 D5 3.09650 -0.00124 0.00000 -0.04258 -0.04256 3.05395 D6 1.12974 0.00044 0.00000 -0.04481 -0.04484 1.08490 D7 -2.94643 -0.00156 0.00000 -0.04640 -0.04640 -2.99283 D8 1.02840 -0.00129 0.00000 -0.04248 -0.04245 0.98595 D9 -0.93836 0.00038 0.00000 -0.04471 -0.04473 -0.98309 D10 3.11638 0.00535 0.00000 0.03160 0.03134 -3.13547 D11 0.70418 0.00273 0.00000 0.02956 0.02927 0.73344 D12 -1.18599 -0.00233 0.00000 -0.04773 -0.04720 -1.23319 D13 -0.85302 0.00456 0.00000 0.02876 0.02853 -0.82449 D14 3.01796 0.00194 0.00000 0.02672 0.02646 3.04442 D15 1.12779 -0.00312 0.00000 -0.05057 -0.05000 1.07779 D16 1.04689 0.00399 0.00000 0.03582 0.03555 1.08244 D17 -1.36531 0.00137 0.00000 0.03378 0.03348 -1.33183 D18 3.02771 -0.00369 0.00000 -0.04351 -0.04299 2.98472 D19 1.70348 -0.00361 0.00000 0.28261 0.28248 1.98596 D20 -2.36168 0.00385 0.00000 0.27897 0.27890 -2.08278 D21 -0.35904 0.00122 0.00000 0.28396 0.28416 -0.07488 D22 -2.47383 -0.00071 0.00000 -0.12522 -0.12630 -2.60013 D23 -0.40639 -0.00205 0.00000 -0.11503 -0.11564 -0.52203 D24 1.70729 -0.00040 0.00000 -0.11945 -0.12008 1.58721 D25 1.39010 -0.00150 0.00000 -0.12338 -0.12424 1.26587 D26 -2.82564 -0.00283 0.00000 -0.11319 -0.11358 -2.93923 D27 -0.71196 -0.00118 0.00000 -0.11762 -0.11802 -0.82998 D28 -0.41437 0.00143 0.00000 -0.08339 -0.08458 -0.49895 D29 1.65307 0.00009 0.00000 -0.07320 -0.07392 1.57914 D30 -2.51644 0.00174 0.00000 -0.07762 -0.07836 -2.59480 D31 2.35975 0.01198 0.00000 0.08937 0.08877 2.44851 D32 -1.79123 0.00183 0.00000 0.03813 0.03830 -1.75293 D33 0.21878 -0.00180 0.00000 0.03194 0.03098 0.24976 D34 0.38306 -0.00246 0.00000 0.04657 0.04355 0.42661 D35 -1.71277 -0.00492 0.00000 0.02895 0.02699 -1.68579 D36 2.48669 -0.00100 0.00000 0.04054 0.03853 2.52522 D37 -0.29583 -0.00195 0.00000 -0.04657 -0.04612 -0.34194 D38 2.40336 -0.00017 0.00000 -0.08297 -0.08297 2.32039 D39 -1.76309 -0.00014 0.00000 -0.08501 -0.08501 -1.84810 D40 0.35810 0.00015 0.00000 -0.07909 -0.07909 0.27902 D41 1.06171 0.00010 0.00000 0.01549 0.01551 1.07722 D42 -3.11354 0.00009 0.00000 0.01260 0.01260 -3.10094 D43 -1.00500 0.00010 0.00000 0.00869 0.00869 -0.99631 D44 -3.05173 0.00003 0.00000 0.01565 0.01565 -3.03608 D45 -0.94380 0.00003 0.00000 0.01276 0.01275 -0.93105 D46 1.16474 0.00003 0.00000 0.00885 0.00883 1.17357 D47 -1.12357 -0.00013 0.00000 0.01157 0.01158 -1.11198 D48 0.98437 -0.00013 0.00000 0.00869 0.00868 0.99305 D49 3.09291 -0.00013 0.00000 0.00477 0.00477 3.09767 Item Value Threshold Converged? Maximum Force 0.038919 0.000450 NO RMS Force 0.004917 0.000300 NO Maximum Displacement 0.672814 0.001800 NO RMS Displacement 0.177230 0.001200 NO Predicted change in Energy=-8.242772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123304 -0.099217 -0.017618 2 1 0 0.145440 -0.105698 1.081102 3 1 0 1.160709 -0.086866 -0.371757 4 6 0 -0.682018 1.067118 -0.579659 5 6 0 -0.179472 2.415879 -0.425548 6 1 0 -0.828633 3.177823 -0.854705 7 6 0 1.266327 2.687705 -0.636216 8 1 0 1.563284 3.512956 0.008523 9 1 0 1.876028 1.818161 -0.379773 10 1 0 1.448496 2.953766 -1.685386 11 1 0 -1.740522 1.006884 -0.297737 12 1 0 -0.312428 -1.049630 -0.347631 13 1 0 -0.710076 0.948383 -1.814729 14 8 0 -0.794891 0.788110 -3.263117 15 6 0 -2.109742 0.547221 -3.577661 16 1 0 -2.462101 1.176695 -4.434224 17 6 0 -2.410236 -0.918572 -3.961136 18 1 0 -2.189754 -1.592721 -3.122074 19 1 0 -3.462542 -1.066050 -4.246060 20 1 0 -1.780817 -1.227452 -4.806466 21 1 0 -2.814546 0.808501 -2.746319 22 17 0 -0.289763 3.096305 1.643811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098962 0.000000 3 H 1.096255 1.772547 0.000000 4 C 1.524720 2.195065 2.184158 0.000000 5 C 2.565889 2.955319 2.839492 1.447571 0.000000 6 H 3.513672 3.934168 3.853430 2.133594 1.089103 7 C 3.075077 3.465353 2.789147 2.534867 1.486137 8 H 3.888703 4.031794 3.642169 3.371863 2.104564 9 H 2.622887 2.971586 2.034914 2.673503 2.141131 10 H 3.722672 4.325705 3.324738 3.053057 2.127626 11 H 2.185354 2.587641 3.101437 1.097060 2.106771 12 H 1.096383 1.772548 1.760009 2.161262 3.468934 13 H 2.240892 3.198254 2.579486 1.241081 2.089237 14 O 3.487649 4.533801 3.598599 2.700283 3.328689 15 C 4.251856 5.216916 4.623390 3.361057 4.141696 16 H 5.274342 6.233989 5.587932 4.247161 4.776553 17 C 4.758309 5.711077 5.130987 4.285334 5.347453 18 H 4.149511 5.032996 4.588840 3.976416 5.232721 19 H 5.627858 6.505264 6.110931 5.071904 6.123618 20 H 5.275572 6.295415 5.442441 4.933387 5.918667 21 H 4.111049 4.924066 4.716236 3.051061 3.861769 22 Cl 3.625235 3.280071 4.037197 3.035669 2.181144 6 7 8 9 10 6 H 0.000000 7 C 2.162594 0.000000 8 H 2.564906 1.088536 0.000000 9 H 3.064218 1.092522 1.766610 0.000000 10 H 2.434245 1.097603 1.787511 1.782416 0.000000 11 H 2.419656 3.461339 4.158044 3.707335 3.985694 12 H 4.288934 4.067361 4.945941 3.607575 4.573578 13 H 2.430248 2.884493 3.881938 3.082782 2.949189 14 O 3.392981 3.841574 4.867175 4.063063 3.494579 15 C 3.996974 4.963024 5.928525 5.265751 4.693955 16 H 4.414260 5.532558 6.434271 5.972388 5.099692 17 C 5.378832 6.130044 7.154403 6.219962 5.921474 18 H 5.454513 6.037055 7.067805 5.973685 5.997622 19 H 6.037320 7.034476 8.020455 7.194941 6.843556 20 H 5.994124 6.481090 7.539138 6.499530 6.136138 21 H 3.624327 4.963614 5.836833 5.349900 4.888892 22 Cl 2.557266 2.790500 2.506302 3.227878 3.758379 11 12 13 14 15 11 H 0.000000 12 H 2.504235 0.000000 13 H 1.834805 2.510490 0.000000 14 O 3.120186 3.479959 1.459694 0.000000 15 C 3.332494 4.026582 2.286466 1.373244 0.000000 16 H 4.202385 5.126193 3.159663 2.074146 1.119864 17 C 4.192420 4.180357 3.314080 2.451395 1.544636 18 H 3.864794 3.393646 3.218044 2.762950 2.189364 19 H 4.780341 5.012109 4.188721 3.394179 2.208952 20 H 5.032149 4.697765 3.851134 2.723319 2.183488 21 H 2.681126 3.932804 2.305693 2.084827 1.120778 22 Cl 3.199999 4.599471 4.092888 5.446178 6.088836 16 17 18 19 20 16 H 0.000000 17 C 2.148638 0.000000 18 H 3.076617 1.098687 0.000000 19 H 2.462965 1.100127 1.777840 0.000000 20 H 2.526387 1.098253 1.771391 1.779973 0.000000 21 H 1.763181 2.149890 2.509466 2.486577 3.075370 22 Cl 6.733979 7.213257 6.950582 7.879233 7.907224 21 22 21 H 0.000000 22 Cl 5.557141 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 0.314254 1.666893 0.930253 2 1 0 1.187789 2.301024 0.724021 3 1 0 0.403051 1.302017 1.960183 4 6 0 0.173782 0.522194 -0.067094 5 6 0 1.148633 -0.547893 -0.060869 6 1 0 0.964811 -1.313432 -0.813401 7 6 0 1.623987 -1.098572 1.235046 8 1 0 2.652159 -1.435085 1.114500 9 1 0 1.603373 -0.340053 2.021067 10 1 0 0.991416 -1.942885 1.537903 11 1 0 -0.003557 0.887133 -1.086364 12 1 0 -0.576348 2.305439 0.896439 13 1 0 -0.872547 -0.088745 0.201668 14 8 0 -2.128304 -0.780712 0.475462 15 6 0 -2.957765 -0.576192 -0.599696 16 1 0 -3.442398 -1.524275 -0.946632 17 6 0 -4.102157 0.426677 -0.334137 18 1 0 -3.699909 1.419865 -0.091470 19 1 0 -4.769492 0.534798 -1.202038 20 1 0 -4.705818 0.097189 0.522128 21 1 0 -2.415427 -0.205456 -1.507753 22 17 0 3.088525 0.111148 -0.809116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8605892 0.5423559 0.5326522 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 442.8595162691 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= 4.12D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006476 -0.002365 0.001599 Ang= 0.81 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= 9324507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 513. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1756 1693. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1761 1758. Error on total polarization charges = 0.01142 SCF Done: E(RB3LYP) = -772.555380652 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0057 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=79364614. 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= 2.23D+02 1.23D+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= 2.53D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.98D-01 1.08D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.17D-03 3.43D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.92D-07 1.10D-04. 33 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 7.72D-10 2.71D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 4.05D-13 6.70D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.53D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 367 with 69 vectors. Isotropic polarizability for W= 0.000000 133.38 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 -0.000604248 -0.000544902 0.000562157 2 1 0.000103622 0.000258164 -0.000022687 3 1 -0.000639785 -0.001332902 0.000513689 4 6 -0.003215990 0.001451451 -0.002052714 5 6 -0.006170930 -0.006854867 0.001699239 6 1 -0.001651449 0.001098770 0.005080080 7 6 0.012990469 0.002874255 -0.003613912 8 1 0.005785853 0.003084282 -0.006193966 9 1 0.001729929 0.001925712 -0.000506215 10 1 0.000768404 -0.000861954 -0.000976303 11 1 -0.000059652 -0.000784741 -0.000730903 12 1 -0.000344264 0.000085314 0.000230599 13 1 0.000231392 0.000376867 -0.001528489 14 8 -0.001235095 -0.002147387 0.000379736 15 6 0.000668500 0.001062144 -0.000037429 16 1 -0.000151348 0.000112701 0.000080240 17 6 0.000339226 -0.000172768 0.000260528 18 1 0.000494440 0.000399860 0.000085398 19 1 -0.000130875 0.000141630 -0.000096656 20 1 0.000203327 0.000079666 0.000061407 21 1 -0.000123935 0.000035802 0.000127487 22 17 -0.008987592 -0.000287097 0.006678713 ------------------------------------------------------------------- Cartesian Forces: Max 0.012990469 RMS 0.002903820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015299175 RMS 0.002128248 Search for a saddle point. Step number 3 out of a maximum of 122 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 --- -0.03118 -0.00172 0.00069 0.00103 0.00131 Eigenvalues --- 0.00329 0.00532 0.01582 0.01838 0.02057 Eigenvalues --- 0.02161 0.02445 0.03409 0.03670 0.04376 Eigenvalues --- 0.04515 0.04555 0.04601 0.04653 0.04712 Eigenvalues --- 0.05203 0.05366 0.05986 0.06257 0.07431 Eigenvalues --- 0.08052 0.08368 0.08994 0.09968 0.10634 Eigenvalues --- 0.11036 0.12060 0.12293 0.12358 0.13041 Eigenvalues --- 0.13950 0.15393 0.15981 0.16366 0.18030 Eigenvalues --- 0.20491 0.23014 0.25534 0.26785 0.27371 Eigenvalues --- 0.29871 0.30372 0.32719 0.32949 0.33028 Eigenvalues --- 0.33071 0.33347 0.33505 0.33694 0.33918 Eigenvalues --- 0.34476 0.34981 0.35466 0.40812 0.41745 Eigenvectors required to have negative eigenvalues: R15 R10 R7 A25 R5 1 -0.65820 0.53847 0.32754 0.13081 -0.12703 D13 D11 A18 A40 D15 1 0.11172 -0.09877 -0.09404 0.08421 0.06936 RFO step: Lambda0=5.056549975D-05 Lambda=-6.50504706D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.11722058 RMS(Int)= 0.01835671 Iteration 2 RMS(Cart)= 0.06153828 RMS(Int)= 0.00144722 Iteration 3 RMS(Cart)= 0.00230252 RMS(Int)= 0.00034817 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00034817 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07674 -0.00002 0.00000 -0.00039 -0.00039 2.07635 R2 2.07162 -0.00080 0.00000 -0.00031 -0.00031 2.07131 R3 2.88130 0.00084 0.00000 0.00207 0.00207 2.88337 R4 2.07186 -0.00001 0.00000 -0.00022 -0.00022 2.07165 R5 2.73551 0.00270 0.00000 0.00239 0.00239 2.73790 R6 2.07314 -0.00008 0.00000 -0.00059 -0.00059 2.07256 R7 2.34530 0.00071 0.00000 -0.00248 -0.00248 2.34283 R8 2.05811 -0.00025 0.00000 -0.00068 -0.00068 2.05742 R9 2.80839 0.01530 0.00000 0.03036 0.03049 2.83888 R10 4.12177 0.00113 0.00000 -0.00662 -0.00644 4.11532 R11 2.05703 0.00036 0.00000 0.00231 0.00266 2.05969 R12 2.06457 -0.00068 0.00000 0.00027 0.00027 2.06484 R13 2.07417 0.00085 0.00000 0.00126 0.00126 2.07543 R14 4.73622 0.00971 0.00000 0.26702 0.26666 5.00289 R15 2.75842 -0.00077 0.00000 0.00098 0.00098 2.75940 R16 2.59506 -0.00169 0.00000 -0.00257 -0.00257 2.59249 R17 2.11624 0.00005 0.00000 0.00136 0.00136 2.11759 R18 2.91894 -0.00067 0.00000 -0.00151 -0.00151 2.91743 R19 2.11796 0.00017 0.00000 0.00095 0.00095 2.11892 R20 2.07622 -0.00008 0.00000 -0.00083 -0.00083 2.07539 R21 2.07894 0.00013 0.00000 -0.00005 -0.00005 2.07889 R22 2.07540 0.00005 0.00000 0.00180 0.00180 2.07719 A1 1.87966 -0.00055 0.00000 -0.00148 -0.00147 1.87819 A2 1.96458 -0.00055 0.00000 -0.00793 -0.00793 1.95666 A3 1.87950 0.00019 0.00000 0.00233 0.00231 1.88182 A4 1.95209 0.00200 0.00000 0.00658 0.00658 1.95867 A5 1.86358 -0.00059 0.00000 0.00187 0.00186 1.86544 A6 1.92010 -0.00057 0.00000 -0.00100 -0.00101 1.91908 A7 2.08303 0.00292 0.00000 -0.00244 -0.00224 2.08079 A8 1.95292 -0.00181 0.00000 -0.00886 -0.00886 1.94405 A9 1.88136 -0.00051 0.00000 -0.00983 -0.00982 1.87154 A10 1.93774 -0.00085 0.00000 -0.00577 -0.00616 1.93158 A11 1.77515 -0.00026 0.00000 0.01682 0.01676 1.79191 A12 1.80151 0.00038 0.00000 0.01572 0.01571 1.81722 A13 1.98556 -0.00265 0.00000 -0.00603 -0.00636 1.97920 A14 2.08641 0.00521 0.00000 0.01219 0.01211 2.09853 A15 1.95424 -0.00107 0.00000 -0.00746 -0.00885 1.94539 A16 1.97801 -0.00135 0.00000 -0.01044 -0.01006 1.96795 A17 1.69659 -0.00121 0.00000 -0.03999 -0.03950 1.65710 A18 1.69776 0.00010 0.00000 0.04913 0.04891 1.74667 A19 1.89664 -0.00209 0.00000 0.02065 0.02089 1.91753 A20 1.94343 0.00221 0.00000 0.01190 0.01094 1.95437 A21 1.91910 0.00110 0.00000 -0.01749 -0.01682 1.90228 A22 1.88823 -0.00021 0.00000 0.00436 0.00437 1.89260 A23 1.91465 0.00033 0.00000 -0.01183 -0.01233 1.90232 A24 1.90146 -0.00138 0.00000 -0.00753 -0.00746 1.89401 A25 1.62956 0.00094 0.00000 -0.06856 -0.06788 1.56168 A26 1.87777 -0.00025 0.00000 -0.00499 -0.00499 1.87278 A27 1.95828 0.00075 0.00000 0.00467 0.00467 1.96295 A28 1.99281 -0.00225 0.00000 -0.00442 -0.00442 1.98839 A29 1.97286 0.00063 0.00000 0.00117 0.00116 1.97402 A30 1.85699 0.00075 0.00000 -0.00048 -0.00048 1.85651 A31 1.81157 -0.00026 0.00000 -0.00122 -0.00122 1.81034 A32 1.85775 0.00056 0.00000 0.00033 0.00033 1.85808 A33 1.93225 -0.00069 0.00000 -0.00380 -0.00380 1.92845 A34 1.95799 0.00004 0.00000 0.00273 0.00273 1.96073 A35 1.92462 -0.00014 0.00000 0.00048 0.00047 1.92509 A36 1.88335 0.00048 0.00000 0.00158 0.00158 1.88493 A37 1.87574 0.00018 0.00000 -0.00171 -0.00171 1.87403 A38 1.88720 0.00016 0.00000 0.00065 0.00064 1.88784 A39 0.92159 0.00125 0.00000 -0.02353 -0.02448 0.89711 A40 3.17742 0.00075 0.00000 0.01235 0.01238 3.18980 A41 3.15531 -0.00136 0.00000 -0.04487 -0.04474 3.11058 D1 1.19424 -0.00041 0.00000 -0.00936 -0.00940 1.18484 D2 -1.11017 -0.00011 0.00000 0.01207 0.01209 -1.09807 D3 -3.07921 0.00066 0.00000 0.00347 0.00346 -3.07575 D4 -0.92484 -0.00076 0.00000 -0.00650 -0.00653 -0.93136 D5 3.05395 -0.00046 0.00000 0.01492 0.01496 3.06890 D6 1.08490 0.00031 0.00000 0.00632 0.00633 1.09123 D7 -2.99283 -0.00092 0.00000 -0.01234 -0.01237 -3.00520 D8 0.98595 -0.00062 0.00000 0.00909 0.00912 0.99507 D9 -0.98309 0.00015 0.00000 0.00049 0.00049 -0.98261 D10 -3.13547 0.00289 0.00000 0.08602 0.08590 -3.04957 D11 0.73344 0.00202 0.00000 0.09643 0.09622 0.82967 D12 -1.23319 -0.00078 0.00000 0.02859 0.02890 -1.20429 D13 -0.82449 0.00215 0.00000 0.06340 0.06336 -0.76113 D14 3.04442 0.00129 0.00000 0.07381 0.07368 3.11810 D15 1.07779 -0.00152 0.00000 0.00597 0.00636 1.08415 D16 1.08244 0.00216 0.00000 0.08717 0.08698 1.16942 D17 -1.33183 0.00129 0.00000 0.09758 0.09730 -1.23453 D18 2.98472 -0.00152 0.00000 0.02974 0.02998 3.01470 D19 1.98596 -0.00168 0.00000 0.29483 0.29501 2.28097 D20 -2.08278 0.00128 0.00000 0.29315 0.29250 -1.79028 D21 -0.07488 0.00070 0.00000 0.30725 0.30772 0.23284 D22 -2.60013 -0.00094 0.00000 -0.09551 -0.09622 -2.69634 D23 -0.52203 -0.00118 0.00000 -0.06984 -0.07012 -0.59215 D24 1.58721 -0.00072 0.00000 -0.08326 -0.08367 1.50354 D25 1.26587 -0.00129 0.00000 -0.08680 -0.08731 1.17855 D26 -2.93923 -0.00153 0.00000 -0.06113 -0.06121 -3.00044 D27 -0.82998 -0.00107 0.00000 -0.07454 -0.07477 -0.90475 D28 -0.49895 0.00031 0.00000 -0.06299 -0.06359 -0.56254 D29 1.57914 0.00007 0.00000 -0.03733 -0.03749 1.54166 D30 -2.59480 0.00052 0.00000 -0.05074 -0.05104 -2.64584 D31 2.44851 0.00499 0.00000 0.05810 0.05773 2.50624 D32 -1.75293 0.00093 0.00000 0.02712 0.02742 -1.72551 D33 0.24976 -0.00068 0.00000 0.01817 0.01765 0.26741 D34 0.42661 -0.00104 0.00000 0.02150 0.02006 0.44667 D35 -1.68579 -0.00237 0.00000 -0.00756 -0.00867 -1.69446 D36 2.52522 -0.00077 0.00000 0.00570 0.00473 2.52995 D37 -0.34194 -0.00094 0.00000 -0.02513 -0.02482 -0.36676 D38 2.32039 0.00026 0.00000 -0.08404 -0.08404 2.23636 D39 -1.84810 0.00015 0.00000 -0.08439 -0.08439 -1.93249 D40 0.27902 -0.00035 0.00000 -0.08647 -0.08647 0.19254 D41 1.07722 -0.00029 0.00000 -0.00044 -0.00043 1.07678 D42 -3.10094 -0.00012 0.00000 0.00079 0.00079 -3.10015 D43 -0.99631 0.00001 0.00000 0.00377 0.00377 -0.99254 D44 -3.03608 -0.00026 0.00000 0.00225 0.00226 -3.03383 D45 -0.93105 -0.00010 0.00000 0.00348 0.00348 -0.92757 D46 1.17357 0.00004 0.00000 0.00646 0.00646 1.18003 D47 -1.11198 0.00001 0.00000 0.00082 0.00082 -1.11116 D48 0.99305 0.00017 0.00000 0.00204 0.00204 0.99509 D49 3.09767 0.00030 0.00000 0.00502 0.00502 3.10270 Item Value Threshold Converged? Maximum Force 0.015299 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.631989 0.001800 NO RMS Displacement 0.174167 0.001200 NO Predicted change in Energy=-4.012301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225744 -0.125372 0.076037 2 1 0 0.229452 -0.088485 1.174167 3 1 0 1.266717 -0.062838 -0.261420 4 6 0 -0.644947 0.969989 -0.532393 5 6 0 -0.233037 2.353212 -0.405334 6 1 0 -0.965564 3.059772 -0.792030 7 6 0 1.181024 2.753160 -0.717247 8 1 0 1.439754 3.658188 -0.167740 9 1 0 1.895580 1.970739 -0.450519 10 1 0 1.267062 2.951818 -1.793969 11 1 0 -1.696521 0.851157 -0.244413 12 1 0 -0.147940 -1.110954 -0.225280 13 1 0 -0.646389 0.798403 -1.760231 14 8 0 -0.661655 0.515051 -3.192606 15 6 0 -1.970957 0.547245 -3.600969 16 1 0 -2.127666 1.218675 -4.484328 17 6 0 -2.537196 -0.833112 -3.997737 18 1 0 -2.517984 -1.517772 -3.139237 19 1 0 -3.574065 -0.771318 -4.360105 20 1 0 -1.923372 -1.283528 -4.790576 21 1 0 -2.664037 0.963591 -2.824071 22 17 0 -0.377957 3.041679 1.655621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098756 0.000000 3 H 1.096089 1.771294 0.000000 4 C 1.525813 2.190271 2.189662 0.000000 5 C 2.566238 2.944589 2.847327 1.448834 0.000000 6 H 3.509686 3.899425 3.874961 2.130118 1.088741 7 C 3.134933 3.543710 2.853939 2.558914 1.502271 8 H 3.981027 4.159700 3.726226 3.421311 2.134864 9 H 2.731171 3.107409 2.136975 2.731755 2.163178 10 H 3.748381 4.373774 3.381842 3.029026 2.130007 11 H 2.179770 2.569955 3.101041 1.096750 2.103295 12 H 1.096268 1.773786 1.760996 2.161402 3.469886 13 H 2.232902 3.188159 2.578400 1.239770 2.103339 14 O 3.446976 4.497447 3.555900 2.698886 3.366219 15 C 4.335698 5.296024 4.691196 3.369447 4.061276 16 H 5.304897 6.267634 5.567501 4.228250 4.638425 17 C 4.972964 5.912479 5.387314 4.340552 5.326084 18 H 4.450259 5.310058 4.972185 4.061140 5.261152 19 H 5.876661 6.749901 6.382345 5.124770 6.046930 20 H 5.444625 6.452979 5.672742 4.984460 5.942513 21 H 4.236425 5.046290 4.803287 3.054268 3.700148 22 Cl 3.590230 3.224697 4.002253 3.024994 2.177734 6 7 8 9 10 6 H 0.000000 7 C 2.169665 0.000000 8 H 2.556051 1.089943 0.000000 9 H 3.080385 1.092665 1.770658 0.000000 10 H 2.449521 1.098270 1.781405 1.778316 0.000000 11 H 2.390014 3.481588 4.209694 3.768174 3.949268 12 H 4.287735 4.115769 5.026808 3.704529 4.579206 13 H 2.480540 2.871991 3.881546 3.090522 2.880908 14 O 3.511514 3.812087 4.842009 4.022129 3.407927 15 C 3.900481 4.808004 5.753085 5.186692 4.419501 16 H 4.286396 5.243375 6.108245 5.746628 4.665404 17 C 5.282152 6.119488 7.117359 6.331970 5.801264 18 H 5.373388 6.147322 7.161289 6.235259 6.009455 19 H 5.849162 6.950053 7.895241 7.260906 6.624447 20 H 5.980805 6.521054 7.556573 6.634059 6.090704 21 H 3.377569 4.735584 5.581939 5.238149 4.524123 22 Cl 2.517262 2.853799 2.647414 3.278981 3.822804 11 12 13 14 15 11 H 0.000000 12 H 2.499669 0.000000 13 H 1.844793 2.500034 0.000000 14 O 3.142571 3.422400 1.460212 0.000000 15 C 3.381441 4.179508 2.281639 1.371885 0.000000 16 H 4.277597 5.242708 3.129140 2.076734 1.120581 17 C 4.198921 4.474056 3.353122 2.446106 1.543838 18 H 3.829704 3.778062 3.281645 2.753394 2.185573 19 H 4.805884 5.380564 4.218371 3.391154 2.210170 20 H 5.027518 4.901415 3.892058 2.716675 2.183840 21 H 2.757420 4.169916 2.286907 2.084835 1.121283 22 Cl 3.185456 4.564543 4.095411 5.474454 6.032544 16 17 18 19 20 16 H 0.000000 17 C 2.148096 0.000000 18 H 3.074047 1.098250 0.000000 19 H 2.463244 1.100102 1.778488 0.000000 20 H 2.529140 1.099204 1.770694 1.781138 0.000000 21 H 1.763297 2.149819 2.505559 2.489471 3.076569 22 Cl 6.639564 7.185874 6.954062 7.806601 7.915124 21 22 21 H 0.000000 22 Cl 5.441714 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 0.432346 1.702416 0.981245 2 1 0 1.330998 2.288540 0.744290 3 1 0 0.543026 1.324543 2.004169 4 6 0 0.196202 0.580815 -0.025905 5 6 0 1.122680 -0.531978 -0.075399 6 1 0 0.917551 -1.229689 -0.885632 7 6 0 1.546604 -1.220307 1.190819 8 1 0 2.522521 -1.685045 1.050890 9 1 0 1.612012 -0.525639 2.031697 10 1 0 0.812123 -1.998637 1.437675 11 1 0 0.014415 0.978284 -1.031803 12 1 0 -0.423482 2.387501 0.985794 13 1 0 -0.872363 0.031569 0.279920 14 8 0 -2.164772 -0.539437 0.648502 15 6 0 -2.915679 -0.622428 -0.496626 16 1 0 -3.342348 -1.646317 -0.655705 17 6 0 -4.108511 0.356897 -0.535518 18 1 0 -3.754511 1.395762 -0.495576 19 1 0 -4.716363 0.239634 -1.444907 20 1 0 -4.760443 0.198578 0.335212 21 1 0 -2.320046 -0.434783 -1.427908 22 17 0 3.065485 0.082277 -0.843989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7422158 0.5440455 0.5364161 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 441.9896528634 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-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999921 0.011042 -0.000035 0.005943 Ang= 1.44 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= 9526572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1782 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1293 1282. Error on total polarization charges = 0.01141 SCF Done: E(RB3LYP) = -772.559173806 A.U. after 12 cycles NFock= 12 Conv=0.48D-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=79364614. 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= 2.48D+01 1.02D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.80D-01 1.04D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.17D-03 4.29D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.94D-07 1.12D-04. 33 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 7.45D-10 3.02D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.79D-13 6.87D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.48D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 367 with 69 vectors. Isotropic polarizability for W= 0.000000 132.99 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 -0.000541570 0.000177098 0.000619417 2 1 0.000030419 -0.000090976 -0.000156867 3 1 -0.000186579 -0.000427980 0.000054163 4 6 -0.001526142 0.000683797 -0.001866207 5 6 -0.001328966 -0.002369282 0.000600270 6 1 -0.000510533 0.000680231 0.002621864 7 6 0.003860504 0.001162386 -0.001394143 8 1 0.002480012 0.002112983 -0.003959644 9 1 0.000571755 0.000790758 0.000172436 10 1 0.000192780 -0.001072897 -0.000530554 11 1 -0.000065118 -0.000663409 -0.000413018 12 1 -0.000121515 -0.000029515 0.000153044 13 1 0.000504422 0.000132570 -0.000442404 14 8 -0.000595777 -0.001488634 0.000068627 15 6 0.000390495 0.000930121 -0.000554509 16 1 -0.000086842 0.000221565 0.000101987 17 6 0.000599609 -0.000793145 0.000068096 18 1 0.000360813 0.000005407 0.000259010 19 1 -0.000090550 0.000229761 -0.000076315 20 1 -0.000165211 0.000441899 0.000388518 21 1 0.000003190 0.000157034 0.000163935 22 17 -0.003775197 -0.000789771 0.004122294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004122294 RMS 0.001280181 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004744003 RMS 0.000825633 Search for a saddle point. Step number 4 out of a maximum of 122 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 --- -0.02998 -0.00284 0.00058 0.00157 0.00176 Eigenvalues --- 0.00342 0.00414 0.01245 0.01470 0.01724 Eigenvalues --- 0.02503 0.02676 0.03422 0.03566 0.04208 Eigenvalues --- 0.04517 0.04529 0.04600 0.04658 0.04727 Eigenvalues --- 0.05225 0.05384 0.05968 0.06294 0.07534 Eigenvalues --- 0.07701 0.08426 0.08859 0.10182 0.10672 Eigenvalues --- 0.10993 0.12104 0.12272 0.12354 0.13047 Eigenvalues --- 0.13882 0.15297 0.15745 0.16351 0.17581 Eigenvalues --- 0.19153 0.23076 0.25734 0.26622 0.27294 Eigenvalues --- 0.27892 0.29724 0.32669 0.32910 0.33007 Eigenvalues --- 0.33048 0.33365 0.33469 0.33533 0.33824 Eigenvalues --- 0.34477 0.34961 0.35433 0.38935 0.42056 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 A25 1 -0.66304 0.53608 0.32747 -0.12795 0.12548 D13 D11 A18 A40 A17 1 0.10932 -0.10269 -0.08819 0.08038 -0.06867 RFO step: Lambda0=1.947785633D-05 Lambda=-3.25971765D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.16832276 RMS(Int)= 0.03689320 Iteration 2 RMS(Cart)= 0.12615710 RMS(Int)= 0.00569077 Iteration 3 RMS(Cart)= 0.01157479 RMS(Int)= 0.00054592 Iteration 4 RMS(Cart)= 0.00009320 RMS(Int)= 0.00054463 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07635 -0.00016 0.00000 -0.00113 -0.00113 2.07522 R2 2.07131 -0.00021 0.00000 0.00049 0.00049 2.07180 R3 2.88337 0.00008 0.00000 0.00132 0.00132 2.88469 R4 2.07165 0.00003 0.00000 -0.00056 -0.00056 2.07109 R5 2.73790 0.00105 0.00000 0.00185 0.00185 2.73975 R6 2.07256 0.00002 0.00000 -0.00065 -0.00065 2.07190 R7 2.34283 0.00005 0.00000 -0.01349 -0.01350 2.32933 R8 2.05742 -0.00015 0.00000 -0.00060 -0.00060 2.05682 R9 2.83888 0.00462 0.00000 0.00846 0.00808 2.84696 R10 4.11532 0.00102 0.00000 0.02203 0.02243 4.13775 R11 2.05969 0.00017 0.00000 0.00179 0.00213 2.06182 R12 2.06484 -0.00015 0.00000 0.00018 0.00018 2.06502 R13 2.07543 0.00034 0.00000 0.00188 0.00188 2.07731 R14 5.00289 0.00474 0.00000 0.22980 0.22955 5.23244 R15 2.75940 -0.00036 0.00000 0.02380 0.02380 2.78320 R16 2.59249 -0.00103 0.00000 0.00219 0.00219 2.59467 R17 2.11759 0.00007 0.00000 -0.00070 -0.00070 2.11689 R18 2.91743 -0.00033 0.00000 -0.00134 -0.00134 2.91609 R19 2.11892 0.00017 0.00000 0.00174 0.00174 2.12066 R20 2.07539 0.00020 0.00000 0.00054 0.00054 2.07593 R21 2.07889 0.00013 0.00000 -0.00021 -0.00021 2.07868 R22 2.07719 -0.00055 0.00000 -0.00211 -0.00211 2.07508 A1 1.87819 -0.00016 0.00000 0.00088 0.00088 1.87908 A2 1.95666 0.00006 0.00000 -0.00364 -0.00364 1.95302 A3 1.88182 -0.00010 0.00000 0.00289 0.00289 1.88471 A4 1.95867 0.00050 0.00000 0.00040 0.00040 1.95907 A5 1.86544 -0.00019 0.00000 0.00061 0.00061 1.86605 A6 1.91908 -0.00014 0.00000 -0.00081 -0.00082 1.91827 A7 2.08079 0.00097 0.00000 -0.00496 -0.00493 2.07586 A8 1.94405 -0.00079 0.00000 -0.00523 -0.00609 1.93796 A9 1.87154 -0.00042 0.00000 -0.02180 -0.02207 1.84947 A10 1.93158 -0.00007 0.00000 -0.00820 -0.00767 1.92391 A11 1.79191 0.00002 0.00000 0.05132 0.05148 1.84340 A12 1.81722 0.00029 0.00000 -0.00754 -0.00767 1.80955 A13 1.97920 -0.00068 0.00000 0.00171 0.00128 1.98048 A14 2.09853 0.00118 0.00000 0.00501 0.00597 2.10449 A15 1.94539 -0.00018 0.00000 -0.01419 -0.01478 1.93061 A16 1.96795 -0.00034 0.00000 -0.00269 -0.00300 1.96495 A17 1.65710 -0.00057 0.00000 -0.02319 -0.02241 1.63468 A18 1.74667 0.00032 0.00000 0.02882 0.02805 1.77472 A19 1.91753 -0.00057 0.00000 0.01847 0.01748 1.93501 A20 1.95437 0.00079 0.00000 0.00661 0.00565 1.96002 A21 1.90228 -0.00002 0.00000 -0.01508 -0.01377 1.88852 A22 1.89260 -0.00000 0.00000 0.00364 0.00450 1.89710 A23 1.90232 0.00023 0.00000 -0.01036 -0.01075 1.89157 A24 1.89401 -0.00044 0.00000 -0.00394 -0.00404 1.88997 A25 1.56168 0.00008 0.00000 -0.06655 -0.06660 1.49508 A26 1.87278 -0.00105 0.00000 -0.07799 -0.07799 1.79479 A27 1.96295 0.00057 0.00000 0.00174 0.00172 1.96467 A28 1.98839 -0.00170 0.00000 0.00451 0.00450 1.99289 A29 1.97402 0.00030 0.00000 -0.00669 -0.00669 1.96734 A30 1.85651 0.00078 0.00000 0.00287 0.00285 1.85936 A31 1.81034 -0.00026 0.00000 -0.00083 -0.00083 1.80952 A32 1.85808 0.00046 0.00000 -0.00174 -0.00174 1.85635 A33 1.92845 -0.00030 0.00000 -0.00194 -0.00194 1.92651 A34 1.96073 -0.00015 0.00000 -0.00073 -0.00073 1.96000 A35 1.92509 -0.00031 0.00000 -0.00169 -0.00169 1.92340 A36 1.88493 0.00036 0.00000 0.00304 0.00304 1.88797 A37 1.87403 0.00022 0.00000 -0.00027 -0.00027 1.87376 A38 1.88784 0.00023 0.00000 0.00176 0.00176 1.88960 A39 0.89711 0.00007 0.00000 -0.02763 -0.02831 0.86881 A40 3.18980 0.00072 0.00000 0.11342 0.11359 3.30339 A41 3.11058 -0.00079 0.00000 -0.00651 -0.00673 3.10385 D1 1.18484 -0.00006 0.00000 -0.01889 -0.01878 1.16607 D2 -1.09807 -0.00007 0.00000 0.00416 0.00401 -1.09407 D3 -3.07575 0.00023 0.00000 0.02798 0.02801 -3.04773 D4 -0.93136 -0.00025 0.00000 -0.01770 -0.01758 -0.94894 D5 3.06890 -0.00026 0.00000 0.00536 0.00521 3.07411 D6 1.09123 0.00004 0.00000 0.02918 0.02921 1.12044 D7 -3.00520 -0.00024 0.00000 -0.01818 -0.01806 -3.02326 D8 0.99507 -0.00025 0.00000 0.00488 0.00473 0.99980 D9 -0.98261 0.00005 0.00000 0.02870 0.02873 -0.95387 D10 -3.04957 0.00110 0.00000 0.06562 0.06558 -2.98399 D11 0.82967 0.00110 0.00000 0.06155 0.06135 0.89101 D12 -1.20429 -0.00006 0.00000 0.03048 0.03112 -1.17317 D13 -0.76113 0.00079 0.00000 0.04402 0.04365 -0.71748 D14 3.11810 0.00078 0.00000 0.03995 0.03942 -3.12566 D15 1.08415 -0.00037 0.00000 0.00888 0.00919 1.09334 D16 1.16942 0.00109 0.00000 0.05735 0.05725 1.22667 D17 -1.23453 0.00109 0.00000 0.05328 0.05302 -1.18151 D18 3.01470 -0.00007 0.00000 0.02221 0.02279 3.03749 D19 2.28097 -0.00045 0.00000 0.36702 0.36803 2.64900 D20 -1.79028 0.00047 0.00000 0.40040 0.40108 -1.38920 D21 0.23284 0.00072 0.00000 0.41266 0.41098 0.64382 D22 -2.69634 -0.00099 0.00000 -0.10938 -0.11002 -2.80636 D23 -0.59215 -0.00086 0.00000 -0.08783 -0.08820 -0.68035 D24 1.50354 -0.00092 0.00000 -0.09862 -0.09882 1.40472 D25 1.17855 -0.00086 0.00000 -0.11510 -0.11583 1.06273 D26 -3.00044 -0.00073 0.00000 -0.09355 -0.09400 -3.09444 D27 -0.90475 -0.00079 0.00000 -0.10434 -0.10463 -1.00938 D28 -0.56254 -0.00028 0.00000 -0.10175 -0.10280 -0.66534 D29 1.54166 -0.00015 0.00000 -0.08020 -0.08098 1.46068 D30 -2.64584 -0.00021 0.00000 -0.09099 -0.09161 -2.73745 D31 2.50624 0.00146 0.00000 0.05296 0.05201 2.55825 D32 -1.72551 0.00036 0.00000 0.03924 0.03871 -1.68680 D33 0.26741 -0.00007 0.00000 0.03608 0.03485 0.30226 D34 0.44667 -0.00015 0.00000 0.05570 0.05334 0.50001 D35 -1.69446 -0.00077 0.00000 0.03359 0.03202 -1.66244 D36 2.52995 -0.00037 0.00000 0.04205 0.04032 2.57027 D37 -0.36676 -0.00047 0.00000 -0.04967 -0.04878 -0.41554 D38 2.23636 0.00018 0.00000 0.01906 0.01906 2.25541 D39 -1.93249 0.00038 0.00000 0.02759 0.02759 -1.90490 D40 0.19254 -0.00009 0.00000 0.02349 0.02349 0.21604 D41 1.07678 -0.00033 0.00000 -0.01264 -0.01264 1.06414 D42 -3.10015 -0.00019 0.00000 -0.01061 -0.01061 -3.11076 D43 -0.99254 -0.00022 0.00000 -0.01003 -0.01004 -1.00258 D44 -3.03383 -0.00015 0.00000 -0.00531 -0.00530 -3.03913 D45 -0.92757 -0.00001 0.00000 -0.00328 -0.00327 -0.93085 D46 1.18003 -0.00004 0.00000 -0.00271 -0.00270 1.17733 D47 -1.11116 0.00008 0.00000 -0.00577 -0.00577 -1.11693 D48 0.99509 0.00023 0.00000 -0.00374 -0.00374 0.99135 D49 3.10270 0.00020 0.00000 -0.00316 -0.00317 3.09953 Item Value Threshold Converged? Maximum Force 0.004744 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.864578 0.001800 NO RMS Displacement 0.268294 0.001200 NO Predicted change in Energy=-2.643179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380053 -0.156404 0.070849 2 1 0 0.318141 -0.110594 1.166301 3 1 0 1.424883 0.019410 -0.210927 4 6 0 -0.572499 0.833218 -0.595138 5 6 0 -0.330162 2.254020 -0.438450 6 1 0 -1.140947 2.876023 -0.813153 7 6 0 1.028227 2.836563 -0.730183 8 1 0 1.142847 3.812188 -0.255367 9 1 0 1.839316 2.185963 -0.394058 10 1 0 1.119329 2.967576 -1.817805 11 1 0 -1.615972 0.597775 -0.354654 12 1 0 0.133631 -1.178193 -0.239600 13 1 0 -0.496019 0.615054 -1.805890 14 8 0 -0.498932 0.135716 -3.198511 15 6 0 -1.737823 0.518339 -3.650165 16 1 0 -1.688033 1.078914 -4.618744 17 6 0 -2.719687 -0.651664 -3.869900 18 1 0 -2.896981 -1.184755 -2.925887 19 1 0 -3.690817 -0.313803 -4.260720 20 1 0 -2.295663 -1.374369 -4.579616 21 1 0 -2.250355 1.234811 -2.954951 22 17 0 -0.636487 2.863511 1.642187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098157 0.000000 3 H 1.096347 1.771591 0.000000 4 C 1.526514 2.187850 2.190761 0.000000 5 C 2.563969 2.930345 2.850514 1.449812 0.000000 6 H 3.505783 3.868728 3.886695 2.131600 1.088422 7 C 3.165380 3.575836 2.891939 2.567868 1.506548 8 H 4.054380 4.253175 3.803509 3.454289 2.152014 9 H 2.798619 3.165891 2.213423 2.772580 2.171000 10 H 3.724620 4.361412 3.371513 2.985411 2.124336 11 H 2.175765 2.560446 3.098703 1.096405 2.098446 12 H 1.095972 1.774928 1.761365 2.161203 3.469111 13 H 2.210158 3.165967 2.566820 1.232626 2.140937 14 O 3.398037 4.447456 3.555313 2.696196 3.483336 15 C 4.334353 5.274551 4.698936 3.284862 3.912698 16 H 5.272122 6.237500 5.499240 4.182606 4.549675 17 C 5.038171 5.906308 5.569190 4.188002 5.091922 18 H 4.558166 5.313834 5.243999 3.861065 4.959947 19 H 5.946363 6.750229 6.533164 4.947328 5.700654 20 H 5.501792 6.437753 5.905127 4.870196 5.846166 21 H 4.243818 5.039048 4.744918 2.923217 3.325463 22 Cl 3.552794 3.159601 3.971421 3.021887 2.189603 6 7 8 9 10 6 H 0.000000 7 C 2.171119 0.000000 8 H 2.530464 1.091070 0.000000 9 H 3.087684 1.092761 1.774517 0.000000 10 H 2.475188 1.099265 1.776270 1.776613 0.000000 11 H 2.371980 3.484965 4.237145 3.803014 3.903670 12 H 4.288377 4.142371 5.091431 3.775018 4.544197 13 H 2.552145 2.900961 3.913013 3.148780 2.853743 14 O 3.689363 3.964774 4.987382 4.187585 3.541829 15 C 3.736786 4.642357 5.538262 5.116554 4.185644 16 H 4.243988 5.058488 5.875690 5.613886 4.392446 17 C 4.927545 6.006031 6.921704 6.396726 5.661098 18 H 4.902777 6.033189 6.958543 6.340694 5.882214 19 H 5.344394 6.682729 7.512054 7.195990 6.314490 20 H 5.795295 6.602902 7.577787 6.876984 6.175941 21 H 2.917475 4.273675 5.044249 4.918157 3.956052 22 Cl 2.506657 2.898299 2.768885 3.276426 3.881399 11 12 13 14 15 11 H 0.000000 12 H 2.495678 0.000000 13 H 1.833216 2.462815 0.000000 14 O 3.090113 3.298734 1.472809 0.000000 15 C 3.298720 4.244115 2.225484 1.373041 0.000000 16 H 4.291754 5.252608 3.090018 2.078616 1.120209 17 C 3.890532 4.647336 3.287766 2.449996 1.543129 18 H 3.380774 4.049789 3.202861 2.751109 2.183748 19 H 4.515895 5.616313 4.134694 3.393889 2.208942 20 H 4.711861 4.977519 3.858766 2.723242 2.181149 21 H 2.751327 4.345010 2.186809 2.082022 1.122205 22 Cl 3.174953 4.524331 4.118801 5.558070 5.892517 16 17 18 19 20 16 H 0.000000 17 C 2.149413 0.000000 18 H 3.074332 1.098535 0.000000 19 H 2.465559 1.099993 1.780593 0.000000 20 H 2.527714 1.098086 1.769846 1.781277 0.000000 21 H 1.763156 2.148533 2.504650 2.485592 3.073989 22 Cl 6.594679 6.861434 6.508885 7.366720 7.708652 21 22 21 H 0.000000 22 Cl 5.137208 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 0.520900 1.982488 0.279597 2 1 0 1.420468 2.358960 -0.225373 3 1 0 0.695581 2.044165 1.360180 4 6 0 0.166611 0.566945 -0.168691 5 6 0 1.060814 -0.521744 0.173525 6 1 0 0.809168 -1.460062 -0.317287 7 6 0 1.521325 -0.717452 1.594551 8 1 0 2.419937 -1.335231 1.630298 9 1 0 1.727577 0.230315 2.097862 10 1 0 0.723200 -1.234354 2.146089 11 1 0 -0.070474 0.540755 -1.238835 12 1 0 -0.306038 2.664380 0.050791 13 1 0 -0.906761 0.297969 0.374348 14 8 0 -2.280389 0.157442 0.886759 15 6 0 -2.842507 -0.738155 0.010876 16 1 0 -3.346694 -1.591413 0.533000 17 6 0 -3.892361 -0.121328 -0.937059 18 1 0 -3.433888 0.658735 -1.560024 19 1 0 -4.344608 -0.870719 -1.603294 20 1 0 -4.695224 0.352547 -0.356846 21 1 0 -2.081616 -1.239978 -0.643771 22 17 0 2.966106 -0.316478 -0.885765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4971111 0.5647663 0.5614731 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 443.1421028471 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-13362/536082/Gau-21953.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.973285 0.229531 0.001997 0.005342 Ang= 26.55 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= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1762 1697. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1762 1715. Error on total polarization charges = 0.01139 SCF Done: E(RB3LYP) = -772.560950578 A.U. after 13 cycles NFock= 13 Conv=0.32D-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=79364607. 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= 2.27D+02 1.27D+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= 2.81D+01 1.00D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.26D-01 1.08D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.30D-03 5.15D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.05D-06 1.23D-04. 32 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 7.67D-10 3.23D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 4.23D-13 7.80D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.93D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 366 with 69 vectors. Isotropic polarizability for W= 0.000000 133.84 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 0.000173905 0.000165182 0.000664130 2 1 0.000168793 -0.000121791 -0.000004165 3 1 -0.000073076 -0.000112770 0.000018503 4 6 -0.000420067 0.000464812 -0.001378079 5 6 -0.000744201 -0.000402852 -0.000767450 6 1 -0.000244026 0.000312034 0.001326849 7 6 0.000983728 0.000325387 -0.000414816 8 1 0.000801014 0.001131389 -0.002100315 9 1 0.000195581 0.000432491 0.000454891 10 1 0.000266811 -0.001136654 -0.000194719 11 1 -0.000191556 -0.000764706 -0.000225800 12 1 -0.000176595 -0.000111964 -0.000008532 13 1 0.000622753 -0.000814074 0.000594147 14 8 -0.002519711 0.000535301 0.000293967 15 6 0.001303351 0.001312996 -0.001128932 16 1 0.000076525 0.000159545 0.000130082 17 6 0.000938725 -0.001147957 0.000695232 18 1 -0.000005954 0.000020966 -0.000017792 19 1 0.000050942 0.000128546 -0.000043761 20 1 0.000020888 -0.000099388 -0.000170079 21 1 -0.000003567 0.000250534 -0.000001710 22 17 -0.001224265 -0.000527028 0.002278349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519711 RMS 0.000767199 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002596188 RMS 0.000635619 Search for a saddle point. Step number 5 out of a maximum of 122 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 --- -0.02820 -0.00011 0.00091 0.00129 0.00211 Eigenvalues --- 0.00307 0.00424 0.01067 0.01350 0.01704 Eigenvalues --- 0.02477 0.03225 0.03357 0.03574 0.04250 Eigenvalues --- 0.04511 0.04532 0.04572 0.04664 0.04762 Eigenvalues --- 0.05215 0.05365 0.06075 0.06249 0.07469 Eigenvalues --- 0.08005 0.08771 0.10063 0.10510 0.10785 Eigenvalues --- 0.10971 0.12101 0.12280 0.12322 0.13006 Eigenvalues --- 0.13638 0.15058 0.15594 0.16359 0.17597 Eigenvalues --- 0.18416 0.23091 0.25648 0.26556 0.27035 Eigenvalues --- 0.27433 0.29549 0.32481 0.33028 0.33057 Eigenvalues --- 0.33135 0.33299 0.33401 0.33535 0.33931 Eigenvalues --- 0.34513 0.34938 0.35448 0.37925 0.41899 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 A25 1 0.66778 -0.54020 -0.30683 0.12544 -0.12293 D11 D13 A18 A17 D25 1 0.11083 -0.10935 0.08372 0.07838 0.06959 RFO step: Lambda0=7.863570647D-06 Lambda=-3.62983799D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.20349534 RMS(Int)= 0.01591141 Iteration 2 RMS(Cart)= 0.04309243 RMS(Int)= 0.00128693 Iteration 3 RMS(Cart)= 0.00067706 RMS(Int)= 0.00117615 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00117615 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07522 -0.00002 0.00000 0.00023 0.00023 2.07545 R2 2.07180 -0.00009 0.00000 -0.00048 -0.00048 2.07131 R3 2.88469 0.00048 0.00000 -0.00047 -0.00047 2.88422 R4 2.07109 0.00015 0.00000 0.00092 0.00092 2.07200 R5 2.73975 0.00018 0.00000 -0.00196 -0.00197 2.73778 R6 2.07190 0.00029 0.00000 -0.00027 -0.00027 2.07163 R7 2.32933 -0.00049 0.00000 0.00969 0.00969 2.33901 R8 2.05682 -0.00011 0.00000 -0.00040 -0.00040 2.05642 R9 2.84696 0.00107 0.00000 -0.00114 -0.00157 2.84539 R10 4.13775 0.00087 0.00000 -0.02424 -0.02395 4.11380 R11 2.06182 0.00009 0.00000 -0.00018 0.00014 2.06197 R12 2.06502 0.00005 0.00000 0.00031 0.00031 2.06533 R13 2.07731 0.00010 0.00000 0.00244 0.00244 2.07975 R14 5.23244 0.00201 0.00000 0.15106 0.15095 5.38338 R15 2.78320 -0.00026 0.00000 -0.03391 -0.03391 2.74930 R16 2.59467 -0.00167 0.00000 -0.00128 -0.00128 2.59339 R17 2.11689 -0.00003 0.00000 -0.00238 -0.00238 2.11451 R18 2.91609 0.00015 0.00000 0.00042 0.00042 2.91651 R19 2.12066 0.00017 0.00000 0.00187 0.00187 2.12253 R20 2.07593 -0.00001 0.00000 0.00017 0.00017 2.07611 R21 2.07868 0.00003 0.00000 0.00035 0.00035 2.07904 R22 2.07508 0.00015 0.00000 -0.00029 -0.00029 2.07479 A1 1.87908 -0.00016 0.00000 -0.00032 -0.00033 1.87874 A2 1.95302 0.00031 0.00000 0.00636 0.00636 1.95937 A3 1.88471 -0.00007 0.00000 -0.00374 -0.00374 1.88097 A4 1.95907 0.00010 0.00000 0.00006 0.00005 1.95912 A5 1.86605 0.00003 0.00000 -0.00036 -0.00036 1.86569 A6 1.91827 -0.00023 0.00000 -0.00240 -0.00240 1.91587 A7 2.07586 0.00057 0.00000 0.01551 0.01274 2.08860 A8 1.93796 -0.00076 0.00000 0.00252 0.00000 1.93797 A9 1.84947 0.00067 0.00000 0.00079 -0.00059 1.84887 A10 1.92391 0.00055 0.00000 0.01988 0.02347 1.94738 A11 1.84340 -0.00144 0.00000 -0.09764 -0.09662 1.74677 A12 1.80955 0.00036 0.00000 0.05854 0.05894 1.86849 A13 1.98048 0.00014 0.00000 -0.00639 -0.00740 1.97308 A14 2.10449 -0.00077 0.00000 -0.03259 -0.03224 2.07226 A15 1.93061 0.00071 0.00000 0.03723 0.03755 1.96815 A16 1.96495 0.00029 0.00000 -0.00006 -0.00108 1.96387 A17 1.63468 -0.00034 0.00000 0.00355 0.00423 1.63891 A18 1.77472 0.00017 0.00000 0.01590 0.01526 1.78998 A19 1.93501 -0.00017 0.00000 0.01271 0.01182 1.94683 A20 1.96002 0.00032 0.00000 0.00138 0.00052 1.96053 A21 1.88852 -0.00027 0.00000 -0.02612 -0.02500 1.86352 A22 1.89710 0.00005 0.00000 0.00224 0.00306 1.90016 A23 1.89157 0.00025 0.00000 0.01556 0.01537 1.90694 A24 1.88997 -0.00019 0.00000 -0.00564 -0.00592 1.88404 A25 1.49508 -0.00004 0.00000 -0.06522 -0.06541 1.42967 A26 1.79479 0.00260 0.00000 0.00222 0.00222 1.79700 A27 1.96467 0.00068 0.00000 -0.00162 -0.00160 1.96306 A28 1.99289 -0.00258 0.00000 -0.00616 -0.00616 1.98673 A29 1.96734 0.00073 0.00000 -0.00020 -0.00020 1.96713 A30 1.85936 0.00098 0.00000 0.00669 0.00669 1.86605 A31 1.80952 -0.00036 0.00000 0.00035 0.00033 1.80985 A32 1.85635 0.00077 0.00000 0.00202 0.00201 1.85836 A33 1.92651 0.00003 0.00000 -0.00087 -0.00087 1.92564 A34 1.96000 -0.00025 0.00000 0.00187 0.00187 1.96187 A35 1.92340 0.00013 0.00000 -0.00086 -0.00086 1.92254 A36 1.88797 0.00007 0.00000 -0.00057 -0.00057 1.88740 A37 1.87376 0.00000 0.00000 0.00008 0.00008 1.87384 A38 1.88960 0.00002 0.00000 0.00029 0.00029 1.88989 A39 0.86881 -0.00016 0.00000 -0.01835 -0.01925 0.84955 A40 3.30339 -0.00254 0.00000 -0.20118 -0.20058 3.10281 A41 3.10385 0.00009 0.00000 0.00831 0.00680 3.11065 D1 1.16607 0.00052 0.00000 0.05410 0.05466 1.22073 D2 -1.09407 -0.00006 0.00000 0.00711 0.00636 -1.08771 D3 -3.04773 -0.00047 0.00000 -0.06281 -0.06260 -3.11033 D4 -0.94894 0.00043 0.00000 0.04989 0.05044 -0.89850 D5 3.07411 -0.00016 0.00000 0.00290 0.00214 3.07625 D6 1.12044 -0.00057 0.00000 -0.06702 -0.06682 1.05362 D7 -3.02326 0.00048 0.00000 0.05191 0.05246 -2.97079 D8 0.99980 -0.00011 0.00000 0.00492 0.00415 1.00395 D9 -0.95387 -0.00052 0.00000 -0.06500 -0.06480 -1.01867 D10 -2.98399 0.00025 0.00000 0.00760 0.00787 -2.97612 D11 0.89101 0.00056 0.00000 0.05894 0.05866 0.94967 D12 -1.17317 0.00029 0.00000 0.02876 0.02962 -1.14355 D13 -0.71748 0.00023 0.00000 0.04637 0.04575 -0.67173 D14 -3.12566 0.00054 0.00000 0.09771 0.09653 -3.02913 D15 1.09334 0.00027 0.00000 0.06754 0.06749 1.16083 D16 1.22667 0.00016 0.00000 0.07346 0.07377 1.30044 D17 -1.18151 0.00047 0.00000 0.12480 0.12455 -1.05696 D18 3.03749 0.00020 0.00000 0.09463 0.09551 3.13300 D19 2.64900 0.00036 0.00000 0.14258 0.14284 2.79183 D20 -1.38920 0.00011 0.00000 0.06213 0.06885 -1.32036 D21 0.64382 0.00036 0.00000 0.07903 0.07205 0.71587 D22 -2.80636 -0.00096 0.00000 -0.14711 -0.14733 -2.95369 D23 -0.68035 -0.00078 0.00000 -0.13412 -0.13437 -0.81471 D24 1.40472 -0.00100 0.00000 -0.15744 -0.15739 1.24733 D25 1.06273 -0.00059 0.00000 -0.09394 -0.09448 0.96825 D26 -3.09444 -0.00042 0.00000 -0.08094 -0.08151 3.10723 D27 -1.00938 -0.00063 0.00000 -0.10426 -0.10453 -1.11392 D28 -0.66534 -0.00036 0.00000 -0.10511 -0.10586 -0.77120 D29 1.46068 -0.00019 0.00000 -0.09211 -0.09290 1.36778 D30 -2.73745 -0.00040 0.00000 -0.11543 -0.11592 -2.85337 D31 2.55825 -0.00032 0.00000 0.02833 0.02800 2.58625 D32 -1.68680 -0.00014 0.00000 0.03265 0.03216 -1.65464 D33 0.30226 0.00010 0.00000 0.03607 0.03473 0.33699 D34 0.50001 0.00014 0.00000 0.05511 0.05283 0.55283 D35 -1.66244 -0.00019 0.00000 0.04340 0.04205 -1.62039 D36 2.57027 -0.00013 0.00000 0.04026 0.03878 2.60905 D37 -0.41554 -0.00027 0.00000 -0.05163 -0.05104 -0.46658 D38 2.25541 0.00033 0.00000 0.07477 0.07476 2.33018 D39 -1.90490 0.00020 0.00000 0.07774 0.07774 -1.82716 D40 0.21604 -0.00017 0.00000 0.07556 0.07556 0.29160 D41 1.06414 0.00002 0.00000 0.00053 0.00053 1.06468 D42 -3.11076 -0.00003 0.00000 0.00047 0.00047 -3.11029 D43 -1.00258 -0.00008 0.00000 0.00150 0.00150 -1.00108 D44 -3.03913 -0.00010 0.00000 -0.00066 -0.00066 -3.03979 D45 -0.93085 -0.00016 0.00000 -0.00072 -0.00073 -0.93158 D46 1.17733 -0.00021 0.00000 0.00031 0.00030 1.17764 D47 -1.11693 0.00023 0.00000 0.00341 0.00342 -1.11351 D48 0.99135 0.00018 0.00000 0.00335 0.00335 0.99470 D49 3.09953 0.00013 0.00000 0.00438 0.00438 3.10391 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.990298 0.001800 NO RMS Displacement 0.237421 0.001200 NO Predicted change in Energy=-2.164705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426841 -0.190835 0.225505 2 1 0 0.448195 -0.089960 1.318934 3 1 0 1.436247 0.018023 -0.147180 4 6 0 -0.624480 0.709344 -0.417834 5 6 0 -0.431358 2.145164 -0.425643 6 1 0 -1.311215 2.691594 -0.759513 7 6 0 0.844873 2.700723 -0.999896 8 1 0 0.954080 3.763766 -0.779410 9 1 0 1.729048 2.171503 -0.635687 10 1 0 0.790379 2.559814 -2.090031 11 1 0 -1.632413 0.439960 -0.081249 12 1 0 0.211023 -1.239806 -0.009656 13 1 0 -0.573204 0.477194 -1.632540 14 8 0 -0.444893 0.228221 -3.060189 15 6 0 -1.648263 0.661653 -3.557596 16 1 0 -1.529055 1.306720 -4.464086 17 6 0 -2.611638 -0.480862 -3.942961 18 1 0 -2.850838 -1.091986 -3.061886 19 1 0 -3.555554 -0.108148 -4.367815 20 1 0 -2.138714 -1.141561 -4.681390 21 1 0 -2.204863 1.317772 -2.835605 22 17 0 -0.468151 3.011008 1.571349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098280 0.000000 3 H 1.096091 1.771270 0.000000 4 C 1.526265 2.192232 2.190382 0.000000 5 C 2.572430 2.968660 2.844331 1.448771 0.000000 6 H 3.507064 3.892621 3.882200 2.125480 1.088211 7 C 3.168197 3.649964 2.876408 2.542319 1.505715 8 H 4.114208 4.417031 3.829202 3.457179 2.159737 9 H 2.831614 3.251975 2.227520 2.779292 2.170753 10 H 3.613854 4.331216 3.263819 2.867457 2.105888 11 H 2.175438 2.563252 3.098234 1.096260 2.113968 12 H 1.096457 1.773005 1.761312 2.159598 3.470407 13 H 2.213297 3.174289 2.540674 1.237753 2.063697 14 O 3.425100 4.480576 3.473973 2.691797 3.258172 15 C 4.398255 5.361026 4.643210 3.302804 3.672982 16 H 5.297213 6.269254 5.393462 4.188946 4.268132 17 C 5.166486 6.099420 5.571554 4.218045 4.901139 18 H 4.728868 5.574878 5.301578 3.897752 4.825226 19 H 6.079876 6.954814 6.538176 4.986164 5.511690 20 H 5.618146 6.618296 5.889316 4.888421 5.641720 21 H 4.309543 5.126463 4.708998 2.951849 3.104483 22 Cl 3.586657 3.243363 3.941831 3.046137 2.176929 6 7 8 9 10 6 H 0.000000 7 C 2.169466 0.000000 8 H 2.506295 1.091146 0.000000 9 H 3.086912 1.092926 1.776663 0.000000 10 H 2.490852 1.100554 1.787184 1.773979 0.000000 11 H 2.373408 3.477342 4.269082 3.821657 3.794589 12 H 4.281986 4.112191 5.116678 3.785940 4.370438 13 H 2.492068 2.712059 3.723169 3.027336 2.531001 14 O 3.480206 3.467214 4.433865 3.792173 2.811304 15 C 3.473260 4.112829 4.910561 4.714173 3.421072 16 H 3.960959 4.424860 5.077388 5.100953 3.547697 17 C 4.678666 5.543607 6.382732 6.067508 4.924711 18 H 4.689013 5.682845 6.577646 6.124717 5.247724 19 H 5.088758 6.212599 6.942994 6.859490 5.585109 20 H 5.546075 6.100683 6.989496 6.504129 5.384692 21 H 2.645024 3.818805 4.493300 4.587391 3.327164 22 Cl 2.499140 2.903724 2.848764 3.225440 3.897843 11 12 13 14 15 11 H 0.000000 12 H 2.494995 0.000000 13 H 1.878780 2.489348 0.000000 14 O 3.213895 3.448345 1.454865 0.000000 15 C 3.483445 4.434002 2.212605 1.372362 0.000000 16 H 4.468916 5.417990 3.101519 2.075932 1.118949 17 C 4.088962 4.900439 3.226628 2.444764 1.543352 18 H 3.565896 4.325848 3.113354 2.744362 2.183384 19 H 4.730067 5.870375 4.088859 3.391053 2.210612 20 H 4.890689 5.230298 3.790340 2.715442 2.180604 21 H 2.946987 4.512616 2.194596 2.082080 1.123195 22 Cl 3.270608 4.585878 4.086093 5.403295 5.763525 16 17 18 19 20 16 H 0.000000 17 C 2.153835 0.000000 18 H 3.076860 1.098628 0.000000 19 H 2.473422 1.100178 1.780452 0.000000 20 H 2.532388 1.097933 1.769850 1.781490 0.000000 21 H 1.763176 2.150996 2.505079 2.491040 3.075649 22 Cl 6.360550 6.869885 6.631639 7.384772 7.689692 21 22 21 H 0.000000 22 Cl 5.030355 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 0.648465 2.090478 0.258311 2 1 0 1.609202 2.434326 -0.147857 3 1 0 0.741926 2.057619 1.349916 4 6 0 0.221408 0.746657 -0.325857 5 6 0 0.948563 -0.454317 0.031698 6 1 0 0.663455 -1.318550 -0.564973 7 6 0 1.118379 -0.790630 1.489517 8 1 0 1.834220 -1.601560 1.632919 9 1 0 1.438046 0.071644 2.080097 10 1 0 0.131551 -1.107898 1.859289 11 1 0 0.069980 0.818764 -1.409211 12 1 0 -0.105067 2.852276 0.025777 13 1 0 -0.879766 0.491474 0.178453 14 8 0 -2.142238 0.190567 0.835913 15 6 0 -2.713661 -0.733081 -0.002972 16 1 0 -3.126091 -1.614751 0.548938 17 6 0 -3.861135 -0.166305 -0.865530 18 1 0 -3.489990 0.640784 -1.511936 19 1 0 -4.322729 -0.932910 -1.505561 20 1 0 -4.641780 0.261436 -0.222810 21 1 0 -1.974029 -1.187651 -0.715627 22 17 0 3.000992 -0.443903 -0.693866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5424388 0.5960941 0.5766887 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 447.5230809991 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= 4.18D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999837 0.005421 0.012691 0.011601 Ang= 2.07 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= 8978700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 792. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1719 1718. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1053. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1170 1144. Error on total polarization charges = 0.01128 SCF Done: E(RB3LYP) = -772.562166835 A.U. after 12 cycles NFock= 12 Conv=0.61D-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=79364593. 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= 1.97D+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= 2.42D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.56D-01 1.09D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.12D-03 4.48D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.41D-07 1.14D-04. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.75D-10 3.01D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.61D-13 7.69D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.72D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.45D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 129.88 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 0.000311080 0.000023975 0.000128813 2 1 -0.000011566 0.000175769 0.000074014 3 1 -0.000016003 -0.000017370 0.000044073 4 6 -0.000558538 -0.000356505 -0.000274473 5 6 -0.000413269 0.000173158 -0.001322734 6 1 -0.000041284 0.000660470 0.001309010 7 6 0.000625967 0.001334316 -0.001295267 8 1 0.000306309 0.000798770 -0.001577929 9 1 0.000235514 0.000566185 0.000692319 10 1 0.000404045 -0.001220392 0.001501665 11 1 -0.000144032 0.000059225 -0.000165766 12 1 0.000118619 -0.000156400 0.000440846 13 1 0.000286177 -0.000770542 0.000784521 14 8 -0.001796010 -0.000653566 -0.001710586 15 6 0.000172494 0.000842706 -0.000756589 16 1 0.000047843 -0.000099527 0.000032185 17 6 0.000505833 -0.000777866 0.000591655 18 1 0.000108236 0.000107951 -0.000201553 19 1 0.000078407 0.000046317 -0.000019109 20 1 0.000009414 -0.000002155 -0.000192178 21 1 0.000074698 0.000120472 -0.000124993 22 17 -0.000303934 -0.000854989 0.002042078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042078 RMS 0.000701015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002767320 RMS 0.000637268 Search for a saddle point. Step number 6 out of a maximum of 122 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 --- -0.02894 -0.00095 0.00081 0.00131 0.00162 Eigenvalues --- 0.00325 0.00765 0.01312 0.01763 0.02373 Eigenvalues --- 0.02826 0.03256 0.03585 0.04029 0.04370 Eigenvalues --- 0.04461 0.04499 0.04677 0.04743 0.04835 Eigenvalues --- 0.05219 0.05355 0.06032 0.06245 0.07502 Eigenvalues --- 0.08426 0.09008 0.09976 0.10397 0.10766 Eigenvalues --- 0.10849 0.12059 0.12238 0.12327 0.12979 Eigenvalues --- 0.13954 0.15390 0.15658 0.16203 0.17149 Eigenvalues --- 0.19650 0.23101 0.25617 0.26505 0.27286 Eigenvalues --- 0.27547 0.29582 0.32390 0.32913 0.33024 Eigenvalues --- 0.33071 0.33214 0.33474 0.33550 0.33831 Eigenvalues --- 0.34505 0.34888 0.35492 0.38474 0.42175 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 A25 1 -0.65863 0.52702 0.32409 -0.12388 0.11718 D11 A40 D13 A18 A17 1 -0.11144 0.10910 0.10316 -0.08810 -0.07592 RFO step: Lambda0=1.631715284D-05 Lambda=-1.66304586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14802496 RMS(Int)= 0.03198027 Iteration 2 RMS(Cart)= 0.10340702 RMS(Int)= 0.00430787 Iteration 3 RMS(Cart)= 0.00682957 RMS(Int)= 0.00095178 Iteration 4 RMS(Cart)= 0.00003433 RMS(Int)= 0.00095166 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07545 0.00009 0.00000 -0.00095 -0.00095 2.07449 R2 2.07131 -0.00005 0.00000 0.00020 0.00020 2.07151 R3 2.88422 0.00054 0.00000 0.00355 0.00355 2.88777 R4 2.07200 0.00004 0.00000 0.00013 0.00013 2.07213 R5 2.73778 0.00150 0.00000 0.00349 0.00349 2.74127 R6 2.07163 0.00007 0.00000 0.00014 0.00014 2.07177 R7 2.33901 0.00174 0.00000 -0.01338 -0.01338 2.32564 R8 2.05642 -0.00005 0.00000 -0.00094 -0.00094 2.05548 R9 2.84539 0.00111 0.00000 -0.00067 -0.00205 2.84334 R10 4.11380 0.00061 0.00000 0.05140 0.05207 4.16587 R11 2.06197 0.00014 0.00000 0.00131 0.00187 2.06384 R12 2.06533 0.00017 0.00000 0.00039 0.00039 2.06572 R13 2.07975 -0.00135 0.00000 -0.00224 -0.00224 2.07751 R14 5.38338 0.00141 0.00000 0.18630 0.18629 5.56968 R15 2.74930 0.00230 0.00000 0.02961 0.02960 2.77890 R16 2.59339 -0.00048 0.00000 -0.00474 -0.00474 2.58865 R17 2.11451 -0.00008 0.00000 0.00397 0.00397 2.11847 R18 2.91651 -0.00003 0.00000 -0.00209 -0.00209 2.91443 R19 2.12253 -0.00004 0.00000 0.00212 0.00212 2.12465 R20 2.07611 -0.00025 0.00000 -0.00585 -0.00585 2.07026 R21 2.07904 -0.00003 0.00000 0.00027 0.00027 2.07931 R22 2.07479 0.00012 0.00000 0.00006 0.00006 2.07485 A1 1.87874 0.00003 0.00000 0.00146 0.00143 1.88018 A2 1.95937 -0.00034 0.00000 -0.00458 -0.00459 1.95478 A3 1.88097 -0.00019 0.00000 0.00328 0.00329 1.88426 A4 1.95912 0.00005 0.00000 -0.00582 -0.00583 1.95329 A5 1.86569 -0.00013 0.00000 0.00097 0.00098 1.86667 A6 1.91587 0.00057 0.00000 0.00521 0.00522 1.92109 A7 2.08860 -0.00144 0.00000 -0.01720 -0.01679 2.07181 A8 1.93797 0.00066 0.00000 0.00347 0.00360 1.94156 A9 1.84887 -0.00002 0.00000 -0.02172 -0.02141 1.82746 A10 1.94738 -0.00000 0.00000 -0.00805 -0.00894 1.93845 A11 1.74677 0.00158 0.00000 0.04593 0.04572 1.79249 A12 1.86849 -0.00065 0.00000 0.00312 0.00304 1.87152 A13 1.97308 -0.00024 0.00000 0.01216 0.01119 1.98427 A14 2.07226 0.00095 0.00000 0.01064 0.01272 2.08498 A15 1.96815 -0.00080 0.00000 -0.02642 -0.02613 1.94203 A16 1.96387 -0.00009 0.00000 0.01103 0.00937 1.97323 A17 1.63891 0.00015 0.00000 -0.00871 -0.00747 1.63144 A18 1.78998 -0.00024 0.00000 -0.00835 -0.01076 1.77922 A19 1.94683 0.00012 0.00000 0.00579 0.00243 1.94925 A20 1.96053 0.00019 0.00000 -0.00059 -0.00130 1.95924 A21 1.86352 -0.00050 0.00000 0.00146 0.00381 1.86733 A22 1.90016 -0.00028 0.00000 -0.00088 0.00108 1.90125 A23 1.90694 0.00054 0.00000 -0.00119 -0.00100 1.90594 A24 1.88404 -0.00007 0.00000 -0.00495 -0.00531 1.87874 A25 1.42967 -0.00028 0.00000 -0.07327 -0.07543 1.35424 A26 1.79700 0.00277 0.00000 0.05240 0.05240 1.84940 A27 1.96306 0.00043 0.00000 0.00676 0.00676 1.96982 A28 1.98673 -0.00155 0.00000 -0.00464 -0.00463 1.98209 A29 1.96713 0.00045 0.00000 -0.00125 -0.00124 1.96589 A30 1.86605 0.00040 0.00000 -0.00395 -0.00394 1.86211 A31 1.80985 -0.00018 0.00000 -0.00330 -0.00329 1.80655 A32 1.85836 0.00057 0.00000 0.00638 0.00639 1.86474 A33 1.92564 0.00003 0.00000 -0.00437 -0.00437 1.92127 A34 1.96187 -0.00015 0.00000 -0.00082 -0.00082 1.96105 A35 1.92254 0.00003 0.00000 0.00208 0.00208 1.92463 A36 1.88740 0.00007 0.00000 0.00075 0.00074 1.88815 A37 1.87384 0.00003 0.00000 0.00477 0.00477 1.87861 A38 1.88989 -0.00001 0.00000 -0.00213 -0.00213 1.88776 A39 0.84955 0.00006 0.00000 -0.02960 -0.03064 0.81892 A40 3.10281 0.00109 0.00000 0.00584 0.00577 3.10858 A41 3.11065 -0.00007 0.00000 -0.07521 -0.07484 3.03581 D1 1.22073 -0.00078 0.00000 -0.05806 -0.05818 1.16256 D2 -1.08771 -0.00002 0.00000 -0.03164 -0.03147 -1.11918 D3 -3.11033 0.00043 0.00000 -0.02478 -0.02480 -3.13514 D4 -0.89850 -0.00061 0.00000 -0.05238 -0.05251 -0.95101 D5 3.07625 0.00015 0.00000 -0.02595 -0.02581 3.05044 D6 1.05362 0.00060 0.00000 -0.01910 -0.01914 1.03448 D7 -2.97079 -0.00085 0.00000 -0.05336 -0.05349 -3.02428 D8 1.00395 -0.00009 0.00000 -0.02694 -0.02679 0.97716 D9 -1.01867 0.00036 0.00000 -0.02009 -0.02012 -1.03879 D10 -2.97612 0.00067 0.00000 0.03793 0.03756 -2.93856 D11 0.94967 0.00000 0.00000 -0.00683 -0.00753 0.94215 D12 -1.14355 0.00028 0.00000 0.01939 0.02004 -1.12352 D13 -0.67173 0.00018 0.00000 0.01631 0.01631 -0.65542 D14 -3.02913 -0.00049 0.00000 -0.02846 -0.02878 -3.05791 D15 1.16083 -0.00021 0.00000 -0.00224 -0.00121 1.15962 D16 1.30044 0.00024 0.00000 0.04013 0.03981 1.34025 D17 -1.05696 -0.00043 0.00000 -0.00463 -0.00527 -1.06223 D18 3.13300 -0.00015 0.00000 0.02159 0.02229 -3.12789 D19 2.79183 0.00027 0.00000 0.38843 0.38848 -3.10287 D20 -1.32036 -0.00046 0.00000 0.37421 0.37283 -0.94753 D21 0.71587 0.00013 0.00000 0.40501 0.40634 1.12221 D22 -2.95369 0.00006 0.00000 -0.13283 -0.13307 -3.08676 D23 -0.81471 -0.00007 0.00000 -0.13013 -0.13081 -0.94552 D24 1.24733 -0.00035 0.00000 -0.13557 -0.13562 1.11171 D25 0.96825 -0.00053 0.00000 -0.17784 -0.17864 0.78961 D26 3.10723 -0.00067 0.00000 -0.17514 -0.17638 2.93085 D27 -1.11392 -0.00095 0.00000 -0.18059 -0.18119 -1.29510 D28 -0.77120 -0.00056 0.00000 -0.16751 -0.16799 -0.93919 D29 1.36778 -0.00070 0.00000 -0.16481 -0.16573 1.20205 D30 -2.85337 -0.00098 0.00000 -0.17025 -0.17054 -3.02391 D31 2.58625 0.00062 0.00000 0.04761 0.04587 2.63212 D32 -1.65464 0.00020 0.00000 0.04918 0.04741 -1.60723 D33 0.33699 0.00010 0.00000 0.05680 0.05332 0.39031 D34 0.55283 0.00035 0.00000 0.10026 0.09658 0.64942 D35 -1.62039 0.00022 0.00000 0.09767 0.09579 -1.52460 D36 2.60905 0.00015 0.00000 0.10480 0.10212 2.71117 D37 -0.46658 -0.00035 0.00000 -0.08739 -0.08625 -0.55283 D38 2.33018 0.00027 0.00000 -0.22074 -0.22074 2.10944 D39 -1.82716 -0.00003 0.00000 -0.22428 -0.22429 -2.05145 D40 0.29160 -0.00010 0.00000 -0.22027 -0.22027 0.07133 D41 1.06468 0.00004 0.00000 -0.01801 -0.01802 1.04666 D42 -3.11029 0.00006 0.00000 -0.02067 -0.02067 -3.13096 D43 -1.00108 -0.00003 0.00000 -0.02248 -0.02248 -1.02356 D44 -3.03979 -0.00015 0.00000 -0.01541 -0.01541 -3.05520 D45 -0.93158 -0.00013 0.00000 -0.01807 -0.01807 -0.94964 D46 1.17764 -0.00022 0.00000 -0.01988 -0.01988 1.15776 D47 -1.11351 0.00007 0.00000 -0.01806 -0.01807 -1.13158 D48 0.99470 0.00009 0.00000 -0.02072 -0.02072 0.97398 D49 3.10391 -0.00000 0.00000 -0.02253 -0.02253 3.08138 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.673625 0.001800 NO RMS Displacement 0.224753 0.001200 NO Predicted change in Energy=-1.523016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555131 -0.142903 0.295622 2 1 0 0.719229 0.070266 1.359925 3 1 0 1.492922 0.061081 -0.234080 4 6 0 -0.610154 0.663228 -0.276639 5 6 0 -0.479912 2.104860 -0.371630 6 1 0 -1.414134 2.614143 -0.597418 7 6 0 0.702064 2.695270 -1.091535 8 1 0 0.702634 3.786157 -1.039332 9 1 0 1.652762 2.321078 -0.702830 10 1 0 0.626203 2.383631 -2.143075 11 1 0 -1.557811 0.383643 0.198462 12 1 0 0.356640 -1.216370 0.192482 13 1 0 -0.678397 0.319368 -1.456327 14 8 0 -0.601680 -0.128246 -2.854974 15 6 0 -1.579860 0.558379 -3.524461 16 1 0 -1.177001 1.182855 -4.363795 17 6 0 -2.666670 -0.351894 -4.131731 18 1 0 -3.161004 -0.926617 -3.340833 19 1 0 -3.435860 0.218687 -4.673482 20 1 0 -2.215801 -1.068136 -4.831188 21 1 0 -2.108339 1.305593 -2.871417 22 17 0 -0.304912 3.025227 1.623877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097775 0.000000 3 H 1.096196 1.771874 0.000000 4 C 1.528142 2.190252 2.187994 0.000000 5 C 2.563001 2.928446 2.843945 1.450617 0.000000 6 H 3.503831 3.854056 3.886015 2.134328 1.087713 7 C 3.162439 3.591741 2.880909 2.552482 1.504631 8 H 4.152273 4.423184 3.892194 3.472434 2.161250 9 H 2.876265 3.192585 2.313625 2.837409 2.169042 10 H 3.512217 4.198967 3.128850 2.823464 2.106946 11 H 2.179728 2.575290 3.098082 1.096332 2.109374 12 H 1.096526 1.774775 1.762093 2.165099 3.471111 13 H 2.191942 3.153837 2.505040 1.230675 2.098558 14 O 3.356289 4.421491 3.360399 2.697093 3.341944 15 C 4.432044 5.420452 4.529448 3.391117 3.679923 16 H 5.144713 6.131437 5.043947 4.158866 4.156129 17 C 5.479520 6.465356 5.715281 4.485696 4.995589 18 H 5.258106 6.176335 5.682120 4.292288 5.019390 19 H 6.383631 7.327264 6.635211 5.245423 5.549884 20 H 5.900703 6.945520 6.013581 5.130267 5.741853 21 H 4.384330 5.236930 4.633944 3.064322 3.088615 22 Cl 3.541325 3.138524 3.933239 3.046994 2.204483 6 7 8 9 10 6 H 0.000000 7 C 2.174632 0.000000 8 H 2.459596 1.092136 0.000000 9 H 3.082669 1.093132 1.778323 0.000000 10 H 2.570051 1.099369 1.786385 1.769758 0.000000 11 H 2.372594 3.480625 4.268355 3.856652 3.775270 12 H 4.293299 4.131458 5.163560 3.872345 4.299709 13 H 2.558325 2.771941 3.754964 3.163685 2.536687 14 O 3.643808 3.575152 4.507810 3.964016 2.885138 15 C 3.580672 3.961389 4.669496 4.638809 3.179069 16 H 4.036138 4.065214 4.621933 4.765057 3.102418 17 C 4.780961 5.465928 6.167545 6.128591 4.720260 18 H 4.807792 5.753321 6.514204 6.378004 5.170619 19 H 5.141973 6.007181 6.562090 6.788240 5.252646 20 H 5.668038 6.054929 6.816128 6.595141 5.217052 21 H 2.713908 3.605211 4.172686 4.458683 3.028261 22 Cl 2.516647 2.914847 2.947345 3.121198 3.933007 11 12 13 14 15 11 H 0.000000 12 H 2.495035 0.000000 13 H 1.875054 2.479590 0.000000 14 O 3.240322 3.374815 1.470529 0.000000 15 C 3.727086 4.551421 2.268686 1.369856 0.000000 16 H 4.647358 5.372894 3.073692 2.080029 1.121047 17 C 4.530028 5.346638 3.400237 2.438096 1.542248 18 H 4.100441 4.994206 3.356662 2.724628 2.176913 19 H 5.223994 6.334039 4.238375 3.385249 2.209158 20 H 5.276172 5.645944 3.959604 2.719228 2.181171 21 H 3.252266 4.671606 2.240503 2.079949 1.124315 22 Cl 3.252619 4.525228 4.116894 5.485669 5.849462 16 17 18 19 20 16 H 0.000000 17 C 2.151376 0.000000 18 H 3.071253 1.095534 0.000000 19 H 2.475474 1.100323 1.778544 0.000000 20 H 2.522801 1.097964 1.770478 1.780260 0.000000 21 H 1.763419 2.155780 2.512214 2.488195 3.080071 22 Cl 6.325115 7.078832 6.958641 7.572069 7.878767 21 22 21 H 0.000000 22 Cl 5.139762 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 0.785347 2.075728 0.203883 2 1 0 1.818054 2.318725 -0.078214 3 1 0 0.738183 2.039058 1.298449 4 6 0 0.310578 0.769571 -0.431543 5 6 0 0.935757 -0.473041 -0.020015 6 1 0 0.685377 -1.319632 -0.655400 7 6 0 0.986139 -0.827600 1.441376 8 1 0 1.530935 -1.758612 1.612184 9 1 0 1.438936 -0.035990 2.044092 10 1 0 -0.053168 -0.949788 1.778307 11 1 0 0.274583 0.849551 -1.524361 12 1 0 0.143355 2.905044 -0.116196 13 1 0 -0.847375 0.633338 -0.037657 14 8 0 -2.188459 0.561329 0.561313 15 6 0 -2.739247 -0.609762 0.112222 16 1 0 -3.020097 -1.306307 0.944505 17 6 0 -4.006870 -0.407040 -0.742510 18 1 0 -3.772420 0.197520 -1.625536 19 1 0 -4.438582 -1.359946 -1.083547 20 1 0 -4.772596 0.128787 -0.166249 21 1 0 -2.022464 -1.215707 -0.506758 22 17 0 3.069102 -0.516694 -0.573800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6531833 0.5818721 0.5499231 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 445.3366346034 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= 4.27D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999111 0.041021 0.004067 0.008867 Ang= 4.83 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= 8885523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1718. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1714 1612. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1718. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1714 1532. Error on total polarization charges = 0.01140 SCF Done: E(RB3LYP) = -772.562862508 A.U. after 12 cycles NFock= 12 Conv=0.69D-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=79364600. 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= 2.18D+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= 2.82D+01 9.41D-01. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.41D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.25D-03 4.23D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.05D-06 1.09D-04. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 7.10D-10 2.68D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.90D-13 7.59D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.86D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 132.54 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 0.000147763 0.000081570 -0.000178055 2 1 -0.000065024 0.000105412 0.000067026 3 1 -0.000123044 -0.000013798 -0.000071067 4 6 -0.000193044 0.000106900 0.000044457 5 6 -0.000797381 -0.000579950 -0.000391484 6 1 -0.000045261 0.000288394 0.000588496 7 6 0.000799484 0.000137092 -0.000173427 8 1 0.000185985 -0.000010941 -0.000856615 9 1 -0.000000711 0.000414943 0.000381470 10 1 -0.000003602 -0.000522257 0.000105626 11 1 0.000043876 -0.000364203 -0.000052194 12 1 -0.000009968 0.000096017 0.000265981 13 1 -0.000011085 0.000501863 -0.000085290 14 8 0.000463405 -0.000786376 -0.001328246 15 6 0.000821713 0.001328407 0.000400060 16 1 -0.000081441 0.000059145 0.000098770 17 6 -0.000128637 0.000814067 -0.000344805 18 1 -0.000760941 -0.001254811 0.001084232 19 1 0.000151330 0.000034248 -0.000028918 20 1 0.000094786 -0.000122896 0.000179478 21 1 -0.000107222 -0.000058917 -0.000177435 22 17 -0.000380980 -0.000253909 0.000471940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328407 RMS 0.000462983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003597508 RMS 0.000563361 Search for a saddle point. Step number 7 out of a maximum of 122 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 --- -0.02695 0.00086 0.00108 0.00216 0.00273 Eigenvalues --- 0.00320 0.00710 0.01208 0.01622 0.01853 Eigenvalues --- 0.02442 0.03133 0.03316 0.03634 0.04145 Eigenvalues --- 0.04518 0.04542 0.04560 0.04687 0.04707 Eigenvalues --- 0.05056 0.05361 0.05681 0.06226 0.07610 Eigenvalues --- 0.07874 0.08408 0.08740 0.10156 0.10640 Eigenvalues --- 0.10679 0.12130 0.12266 0.12298 0.13069 Eigenvalues --- 0.13622 0.14965 0.15568 0.16336 0.17187 Eigenvalues --- 0.18634 0.23170 0.25844 0.26186 0.26957 Eigenvalues --- 0.27323 0.29415 0.31949 0.32977 0.33201 Eigenvalues --- 0.33321 0.33336 0.33441 0.33508 0.34285 Eigenvalues --- 0.34505 0.34862 0.35643 0.37767 0.42505 Eigenvectors required to have negative eigenvalues: R15 R10 R7 D11 R5 1 -0.65953 0.53646 0.30143 -0.12220 -0.12208 A25 A40 D13 A18 A17 1 0.11143 0.10726 0.10050 -0.08996 -0.07559 RFO step: Lambda0=1.564171942D-06 Lambda=-1.38154705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15262468 RMS(Int)= 0.00793900 Iteration 2 RMS(Cart)= 0.01527747 RMS(Int)= 0.00044204 Iteration 3 RMS(Cart)= 0.00010953 RMS(Int)= 0.00043811 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07449 0.00008 0.00000 -0.00002 -0.00002 2.07447 R2 2.07151 -0.00009 0.00000 -0.00050 -0.00050 2.07101 R3 2.88777 -0.00017 0.00000 -0.00064 -0.00064 2.88713 R4 2.07213 -0.00011 0.00000 -0.00042 -0.00042 2.07171 R5 2.74127 -0.00057 0.00000 -0.00496 -0.00496 2.73631 R6 2.07177 0.00004 0.00000 -0.00057 -0.00057 2.07119 R7 2.32564 0.00003 0.00000 0.00048 0.00049 2.32613 R8 2.05548 0.00005 0.00000 -0.00181 -0.00181 2.05367 R9 2.84334 0.00040 0.00000 -0.00049 -0.00099 2.84235 R10 4.16587 -0.00014 0.00000 0.04593 0.04634 4.21221 R11 2.06384 -0.00010 0.00000 -0.00026 0.00015 2.06399 R12 2.06572 0.00001 0.00000 -0.00025 -0.00025 2.06548 R13 2.07751 0.00005 0.00000 0.00063 0.00063 2.07814 R14 5.56968 0.00068 0.00000 0.17475 0.17455 5.74423 R15 2.77890 0.00014 0.00000 0.01355 0.01355 2.79244 R16 2.58865 -0.00017 0.00000 0.00032 0.00032 2.58898 R17 2.11847 -0.00007 0.00000 -0.00477 -0.00477 2.11370 R18 2.91443 0.00041 0.00000 0.00131 0.00131 2.91573 R19 2.12465 -0.00009 0.00000 0.00108 0.00108 2.12573 R20 2.07026 0.00178 0.00000 0.00467 0.00467 2.07493 R21 2.07931 -0.00007 0.00000 -0.00031 -0.00031 2.07900 R22 2.07485 0.00000 0.00000 0.00031 0.00031 2.07516 A1 1.88018 0.00014 0.00000 0.00009 0.00009 1.88026 A2 1.95478 -0.00021 0.00000 -0.00634 -0.00634 1.94844 A3 1.88426 -0.00004 0.00000 -0.00131 -0.00130 1.88295 A4 1.95329 -0.00007 0.00000 0.00116 0.00115 1.95444 A5 1.86667 0.00005 0.00000 0.00287 0.00286 1.86953 A6 1.92109 0.00015 0.00000 0.00377 0.00377 1.92486 A7 2.07181 -0.00034 0.00000 -0.00358 -0.00251 2.06930 A8 1.94156 -0.00026 0.00000 0.00237 0.00196 1.94352 A9 1.82746 0.00100 0.00000 0.02248 0.02220 1.84966 A10 1.93845 0.00058 0.00000 0.01050 0.01001 1.94846 A11 1.79249 -0.00082 0.00000 -0.03344 -0.03352 1.75897 A12 1.87152 -0.00017 0.00000 -0.00048 -0.00049 1.87103 A13 1.98427 0.00023 0.00000 0.00861 0.00847 1.99274 A14 2.08498 -0.00069 0.00000 -0.01701 -0.01602 2.06896 A15 1.94203 0.00038 0.00000 0.00461 0.00444 1.94647 A16 1.97323 0.00038 0.00000 0.01508 0.01447 1.98770 A17 1.63144 -0.00031 0.00000 -0.01561 -0.01518 1.61626 A18 1.77922 0.00011 0.00000 0.00372 0.00307 1.78229 A19 1.94925 0.00000 0.00000 0.00974 0.00882 1.95807 A20 1.95924 -0.00001 0.00000 -0.00212 -0.00254 1.95670 A21 1.86733 -0.00024 0.00000 -0.01640 -0.01558 1.85175 A22 1.90125 -0.00004 0.00000 -0.00203 -0.00134 1.89990 A23 1.90594 0.00018 0.00000 0.01033 0.01029 1.91623 A24 1.87874 0.00012 0.00000 0.00044 0.00026 1.87899 A25 1.35424 -0.00011 0.00000 -0.05665 -0.05709 1.29715 A26 1.84940 -0.00360 0.00000 -0.05818 -0.05818 1.79122 A27 1.96982 0.00025 0.00000 -0.00427 -0.00428 1.96554 A28 1.98209 -0.00087 0.00000 -0.00041 -0.00041 1.98168 A29 1.96589 0.00044 0.00000 -0.00244 -0.00245 1.96344 A30 1.86211 0.00072 0.00000 0.00998 0.00998 1.87210 A31 1.80655 -0.00011 0.00000 0.00129 0.00129 1.80784 A32 1.86474 -0.00036 0.00000 -0.00345 -0.00345 1.86129 A33 1.92127 0.00041 0.00000 0.00125 0.00125 1.92253 A34 1.96105 -0.00014 0.00000 0.00175 0.00175 1.96280 A35 1.92463 -0.00019 0.00000 -0.00224 -0.00223 1.92239 A36 1.88815 0.00001 0.00000 0.00040 0.00039 1.88854 A37 1.87861 -0.00024 0.00000 -0.00212 -0.00212 1.87649 A38 1.88776 0.00013 0.00000 0.00083 0.00083 1.88859 A39 0.81892 -0.00004 0.00000 -0.02609 -0.02625 0.79266 A40 3.10858 0.00059 0.00000 -0.05765 -0.05736 3.05122 A41 3.03581 0.00284 0.00000 0.08124 0.08141 3.11721 D1 1.16256 0.00020 0.00000 -0.01580 -0.01587 1.14669 D2 -1.11918 -0.00007 0.00000 -0.03059 -0.03060 -1.14978 D3 -3.13514 -0.00029 0.00000 -0.04365 -0.04357 3.10448 D4 -0.95101 0.00022 0.00000 -0.01222 -0.01230 -0.96331 D5 3.05044 -0.00005 0.00000 -0.02702 -0.02703 3.02341 D6 1.03448 -0.00027 0.00000 -0.04008 -0.03999 0.99449 D7 -3.02428 0.00011 0.00000 -0.01905 -0.01913 -3.04341 D8 0.97716 -0.00016 0.00000 -0.03385 -0.03386 0.94330 D9 -1.03879 -0.00038 0.00000 -0.04691 -0.04683 -1.08562 D10 -2.93856 0.00009 0.00000 0.00119 0.00116 -2.93740 D11 0.94215 -0.00000 0.00000 -0.01439 -0.01437 0.92777 D12 -1.12352 0.00004 0.00000 -0.01071 -0.01039 -1.13391 D13 -0.65542 -0.00003 0.00000 0.01233 0.01230 -0.64312 D14 -3.05791 -0.00012 0.00000 -0.00325 -0.00323 -3.06114 D15 1.15962 -0.00007 0.00000 0.00043 0.00075 1.16037 D16 1.34025 -0.00041 0.00000 -0.00135 -0.00168 1.33857 D17 -1.06223 -0.00050 0.00000 -0.01693 -0.01721 -1.07945 D18 -3.12789 -0.00046 0.00000 -0.01325 -0.01323 -3.14113 D19 -3.10287 0.00007 0.00000 0.00481 0.00636 -3.09651 D20 -0.94753 0.00026 0.00000 -0.00139 -0.00312 -0.95065 D21 1.12221 -0.00032 0.00000 -0.03241 -0.03224 1.08997 D22 -3.08676 -0.00029 0.00000 -0.10243 -0.10264 3.09379 D23 -0.94552 -0.00035 0.00000 -0.09942 -0.09972 -1.04524 D24 1.11171 -0.00036 0.00000 -0.11032 -0.11038 1.00133 D25 0.78961 -0.00033 0.00000 -0.11548 -0.11582 0.67379 D26 2.93085 -0.00039 0.00000 -0.11247 -0.11290 2.81795 D27 -1.29510 -0.00040 0.00000 -0.12337 -0.12356 -1.41866 D28 -0.93919 -0.00014 0.00000 -0.10393 -0.10426 -1.04345 D29 1.20205 -0.00020 0.00000 -0.10092 -0.10134 1.10071 D30 -3.02391 -0.00021 0.00000 -0.11182 -0.11199 -3.13590 D31 2.63212 -0.00056 0.00000 0.01117 0.01029 2.64241 D32 -1.60723 -0.00035 0.00000 0.01461 0.01371 -1.59352 D33 0.39031 -0.00001 0.00000 0.02676 0.02522 0.41553 D34 0.64942 -0.00004 0.00000 0.05115 0.04964 0.69906 D35 -1.52460 0.00000 0.00000 0.04859 0.04775 -1.47685 D36 2.71117 -0.00022 0.00000 0.04337 0.04235 2.75351 D37 -0.55283 -0.00010 0.00000 -0.04731 -0.04702 -0.59985 D38 2.10944 0.00060 0.00000 0.19712 0.19713 2.30657 D39 -2.05145 0.00108 0.00000 0.20681 0.20680 -1.84464 D40 0.07133 0.00028 0.00000 0.20004 0.20004 0.27137 D41 1.04666 -0.00029 0.00000 -0.00206 -0.00206 1.04460 D42 -3.13096 -0.00009 0.00000 0.00049 0.00049 -3.13048 D43 -1.02356 -0.00014 0.00000 0.00116 0.00116 -1.02240 D44 -3.05520 -0.00003 0.00000 -0.00039 -0.00038 -3.05559 D45 -0.94964 0.00018 0.00000 0.00216 0.00216 -0.94748 D46 1.15776 0.00013 0.00000 0.00283 0.00284 1.16059 D47 -1.13158 0.00000 0.00000 0.00390 0.00390 -1.12768 D48 0.97398 0.00021 0.00000 0.00645 0.00645 0.98043 D49 3.08138 0.00016 0.00000 0.00712 0.00712 3.08850 Item Value Threshold Converged? Maximum Force 0.003598 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.496820 0.001800 NO RMS Displacement 0.155705 0.001200 NO Predicted change in Energy=-8.998154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567236 -0.146487 0.313405 2 1 0 0.656780 0.120863 1.374344 3 1 0 1.521908 0.087213 -0.171414 4 6 0 -0.603796 0.574399 -0.352323 5 6 0 -0.546662 2.015522 -0.481078 6 1 0 -1.486861 2.473595 -0.776438 7 6 0 0.661722 2.631650 -1.131098 8 1 0 0.575400 3.717035 -1.217260 9 1 0 1.583990 2.392021 -0.595698 10 1 0 0.731250 2.182958 -2.132692 11 1 0 -1.563358 0.243291 0.061060 12 1 0 0.430574 -1.232400 0.250212 13 1 0 -0.581165 0.236409 -1.535727 14 8 0 -0.451826 -0.077866 -2.973813 15 6 0 -1.479992 0.636480 -3.530190 16 1 0 -1.158356 1.229534 -4.422337 17 6 0 -2.672553 -0.239122 -3.968117 18 1 0 -3.083430 -0.778159 -3.104267 19 1 0 -3.482630 0.350689 -4.422263 20 1 0 -2.342704 -0.989112 -4.699284 21 1 0 -1.891659 1.414758 -2.830056 22 17 0 -0.567818 3.016029 1.510654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097763 0.000000 3 H 1.095930 1.771707 0.000000 4 C 1.527805 2.185435 2.188309 0.000000 5 C 2.558565 2.912146 2.844864 1.447991 0.000000 6 H 3.503127 3.841406 3.887617 2.136966 1.086757 7 C 3.132660 3.547014 2.852205 2.537776 1.504105 8 H 4.155695 4.433450 3.894262 3.466234 2.167056 9 H 2.881714 3.146258 2.344357 2.854714 2.166695 10 H 3.381805 4.069039 2.977230 2.745819 2.094976 11 H 2.180605 2.582386 3.097947 1.096028 2.113856 12 H 1.096302 1.773743 1.763563 2.167370 3.469694 13 H 2.210142 3.164550 2.511280 1.230932 2.068507 14 O 3.442238 4.491656 3.431664 2.705689 3.256532 15 C 4.424636 5.374580 4.538114 3.297031 3.474183 16 H 5.224783 6.174575 5.153548 4.159537 4.065153 17 C 5.369940 6.305231 5.667006 4.244471 4.665006 18 H 5.040522 5.903844 5.528078 3.943500 4.595756 19 H 6.251012 7.126583 6.571495 4.990205 5.188884 20 H 5.857032 6.864248 6.049405 4.936034 5.481501 21 H 4.285441 5.083865 4.525837 2.916154 2.772659 22 Cl 3.566968 3.146459 3.971684 3.071406 2.229003 6 7 8 9 10 6 H 0.000000 7 C 2.183385 0.000000 8 H 2.448139 1.092216 0.000000 9 H 3.077246 1.093002 1.777429 0.000000 10 H 2.616086 1.099703 1.793236 1.770091 0.000000 11 H 2.383592 3.475123 4.274960 3.867063 3.720226 12 H 4.297088 4.110027 5.164431 3.896455 4.175321 13 H 2.530179 2.728676 3.681551 3.196594 2.422365 14 O 3.522742 3.460789 4.306036 3.987521 2.686723 15 C 3.310316 3.784611 4.366245 4.591422 3.038780 16 H 3.866288 4.013834 4.412039 4.849227 3.118029 17 C 4.353334 5.235207 5.810989 6.034425 4.563018 18 H 4.306011 5.435656 6.095458 6.174769 4.925846 19 H 4.667105 5.762829 6.170246 6.669354 5.133822 20 H 5.302030 5.904950 6.541226 6.609871 5.108680 21 H 2.345708 3.299551 3.740050 4.245885 2.820656 22 Cl 2.523819 2.939110 3.039715 3.075123 3.956709 11 12 13 14 15 11 H 0.000000 12 H 2.487812 0.000000 13 H 1.874695 2.524004 0.000000 14 O 3.247938 3.536371 1.477697 0.000000 15 C 3.613672 4.629732 2.223922 1.370027 0.000000 16 H 4.608421 5.515299 3.106760 2.075259 1.118520 17 C 4.206816 5.330131 3.242923 2.438498 1.542939 18 H 3.656949 4.879251 3.122658 2.726311 2.180282 19 H 4.878045 6.296933 4.094343 3.386361 2.210889 20 H 4.978661 5.678712 3.822696 2.717174 2.180275 21 H 3.136665 4.678490 2.186593 2.078873 1.124888 22 Cl 3.283367 4.542538 4.123943 5.449412 5.648400 16 17 18 19 20 16 H 0.000000 17 C 2.157790 0.000000 18 H 3.077994 1.098006 0.000000 19 H 2.484878 1.100159 1.780666 0.000000 20 H 2.530171 1.098130 1.771230 1.780797 0.000000 21 H 1.762781 2.154135 2.510855 2.489689 3.078318 22 Cl 6.224201 6.711397 6.482412 7.127389 7.599651 21 22 21 H 0.000000 22 Cl 4.812316 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 0.828868 2.135087 -0.062025 2 1 0 1.870912 2.262306 -0.383028 3 1 0 0.797596 2.257904 1.026553 4 6 0 0.264799 0.784991 -0.501633 5 6 0 0.830797 -0.420200 0.067435 6 1 0 0.524400 -1.335031 -0.432812 7 6 0 0.906894 -0.540929 1.564754 8 1 0 1.305609 -1.507364 1.880929 9 1 0 1.510386 0.253403 2.011396 10 1 0 -0.122846 -0.424531 1.932768 11 1 0 0.189954 0.720018 -1.593170 12 1 0 0.240749 2.952220 -0.495946 13 1 0 -0.880960 0.734673 -0.054532 14 8 0 -2.200355 0.642224 0.604436 15 6 0 -2.634698 -0.602568 0.231860 16 1 0 -3.024760 -1.198109 1.094571 17 6 0 -3.742133 -0.572993 -0.842092 18 1 0 -3.376560 -0.073101 -1.748780 19 1 0 -4.085325 -1.580686 -1.119804 20 1 0 -4.607685 -0.004146 -0.477233 21 1 0 -1.805591 -1.242963 -0.177833 22 17 0 2.961165 -0.685454 -0.532257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4426525 0.6224397 0.5860978 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 449.0107580995 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= 4.23D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997530 0.070054 0.004538 0.002400 Ang= 8.06 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= 8885523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1709. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 956 580. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1709. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1717 1623. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -772.563414014 A.U. after 11 cycles NFock= 11 Conv=0.34D-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=79364593. 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 1.21D+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= 2.89D+01 1.34D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.43D-01 1.26D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.25D-03 4.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.39D-07 9.20D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.20D-10 2.71D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.58D-13 7.63D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.72D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 131.56 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 0.000012804 -0.000065032 -0.000225822 2 1 0.000033534 0.000008214 0.000053223 3 1 -0.000015475 -0.000064441 -0.000124044 4 6 -0.000262354 -0.000021636 0.000226320 5 6 -0.000237544 0.000043961 0.000047426 6 1 0.000163928 0.000262714 0.000642146 7 6 0.000486169 0.000177736 0.000124624 8 1 0.000014461 -0.000017802 -0.000460159 9 1 0.000125425 0.000214347 0.000232176 10 1 -0.000027233 0.000338079 -0.000172061 11 1 -0.000056860 -0.000006423 -0.000049681 12 1 -0.000023823 0.000045540 0.000069100 13 1 0.000046960 -0.000093592 0.000374108 14 8 0.000047973 -0.000603384 -0.000603042 15 6 -0.000160733 0.000108950 -0.000023855 16 1 -0.000017528 -0.000020320 -0.000062959 17 6 0.000214718 0.000110908 -0.000045714 18 1 -0.000137790 -0.000107599 0.000016851 19 1 0.000071446 0.000011650 -0.000026376 20 1 -0.000066148 -0.000046651 0.000131583 21 1 -0.000106759 -0.000221837 -0.000632550 22 17 -0.000105173 -0.000053383 0.000508703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642146 RMS 0.000224154 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002791179 RMS 0.000577447 Search for a saddle point. Step number 8 out of a maximum of 122 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 --- -0.02598 0.00089 0.00179 0.00231 0.00283 Eigenvalues --- 0.00409 0.00826 0.01303 0.01625 0.02469 Eigenvalues --- 0.02746 0.03180 0.03711 0.04206 0.04487 Eigenvalues --- 0.04547 0.04611 0.04737 0.04829 0.05067 Eigenvalues --- 0.05330 0.05745 0.06213 0.06267 0.07766 Eigenvalues --- 0.08482 0.08915 0.10161 0.10579 0.10723 Eigenvalues --- 0.11925 0.12217 0.12324 0.12835 0.13257 Eigenvalues --- 0.14241 0.15340 0.15689 0.16336 0.17216 Eigenvalues --- 0.21500 0.23246 0.25845 0.26473 0.27234 Eigenvalues --- 0.27650 0.29593 0.31799 0.33014 0.33102 Eigenvalues --- 0.33211 0.33292 0.33520 0.33568 0.33946 Eigenvalues --- 0.34531 0.34855 0.35942 0.38509 0.42551 Eigenvectors required to have negative eigenvalues: R15 R10 R7 D11 R5 1 -0.66363 0.52579 0.30072 -0.12634 -0.12077 A40 A25 D13 A18 A17 1 0.11910 0.10401 0.09859 -0.09019 -0.07528 RFO step: Lambda0=8.364026878D-07 Lambda=-3.32303231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06493398 RMS(Int)= 0.00235172 Iteration 2 RMS(Cart)= 0.00337564 RMS(Int)= 0.00004486 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00004472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07447 0.00006 0.00000 -0.00009 -0.00009 2.07438 R2 2.07101 0.00003 0.00000 0.00012 0.00012 2.07113 R3 2.88713 -0.00006 0.00000 0.00054 0.00054 2.88767 R4 2.07171 -0.00005 0.00000 -0.00029 -0.00029 2.07142 R5 2.73631 0.00087 0.00000 0.00222 0.00222 2.73852 R6 2.07119 0.00003 0.00000 0.00008 0.00008 2.07128 R7 2.32613 0.00107 0.00000 -0.01152 -0.01152 2.31461 R8 2.05367 -0.00021 0.00000 -0.00045 -0.00045 2.05322 R9 2.84235 0.00074 0.00000 0.00269 0.00264 2.84499 R10 4.21221 0.00021 0.00000 0.00352 0.00355 4.21576 R11 2.06399 -0.00012 0.00000 0.00029 0.00033 2.06432 R12 2.06548 0.00017 0.00000 0.00026 0.00026 2.06573 R13 2.07814 0.00002 0.00000 -0.00001 -0.00001 2.07813 R14 5.74423 0.00030 0.00000 0.03726 0.03724 5.78147 R15 2.79244 0.00136 0.00000 0.02748 0.02748 2.81992 R16 2.58898 0.00032 0.00000 -0.00111 -0.00111 2.58786 R17 2.11370 0.00003 0.00000 0.00061 0.00061 2.11431 R18 2.91573 -0.00007 0.00000 0.00034 0.00034 2.91607 R19 2.12573 -0.00051 0.00000 -0.00001 -0.00001 2.12572 R20 2.07493 0.00012 0.00000 0.00043 0.00043 2.07536 R21 2.07900 -0.00004 0.00000 0.00008 0.00008 2.07908 R22 2.07516 -0.00008 0.00000 -0.00035 -0.00035 2.07481 A1 1.88026 0.00004 0.00000 0.00181 0.00181 1.88208 A2 1.94844 0.00006 0.00000 0.00203 0.00203 1.95047 A3 1.88295 -0.00004 0.00000 -0.00000 -0.00000 1.88295 A4 1.95444 -0.00007 0.00000 -0.00238 -0.00238 1.95206 A5 1.86953 0.00001 0.00000 0.00000 -0.00000 1.86953 A6 1.92486 -0.00000 0.00000 -0.00140 -0.00140 1.92345 A7 2.06930 -0.00074 0.00000 -0.00203 -0.00189 2.06741 A8 1.94352 0.00070 0.00000 0.00112 0.00105 1.94457 A9 1.84966 -0.00124 0.00000 -0.01217 -0.01220 1.83746 A10 1.94846 -0.00037 0.00000 -0.00236 -0.00241 1.94604 A11 1.75897 0.00201 0.00000 0.01969 0.01968 1.77865 A12 1.87103 -0.00029 0.00000 -0.00353 -0.00356 1.86747 A13 1.99274 -0.00010 0.00000 0.00230 0.00225 1.99499 A14 2.06896 0.00065 0.00000 0.00398 0.00404 2.07300 A15 1.94647 -0.00039 0.00000 -0.00668 -0.00667 1.93980 A16 1.98770 -0.00018 0.00000 0.00237 0.00230 1.99000 A17 1.61626 -0.00004 0.00000 -0.00562 -0.00559 1.61067 A18 1.78229 -0.00017 0.00000 -0.00028 -0.00033 1.78196 A19 1.95807 -0.00000 0.00000 -0.00071 -0.00077 1.95730 A20 1.95670 0.00007 0.00000 0.00043 0.00038 1.95707 A21 1.85175 0.00021 0.00000 0.00582 0.00589 1.85764 A22 1.89990 -0.00010 0.00000 -0.00032 -0.00027 1.89963 A23 1.91623 -0.00025 0.00000 -0.00757 -0.00757 1.90866 A24 1.87899 0.00007 0.00000 0.00233 0.00231 1.88131 A25 1.29715 0.00002 0.00000 -0.01487 -0.01491 1.28224 A26 1.79122 0.00279 0.00000 0.00269 0.00269 1.79391 A27 1.96554 -0.00003 0.00000 -0.00179 -0.00179 1.96376 A28 1.98168 -0.00024 0.00000 0.00115 0.00115 1.98283 A29 1.96344 0.00051 0.00000 0.00439 0.00439 1.96783 A30 1.87210 0.00004 0.00000 -0.00045 -0.00045 1.87165 A31 1.80784 -0.00005 0.00000 -0.00061 -0.00061 1.80723 A32 1.86129 -0.00023 0.00000 -0.00307 -0.00307 1.85822 A33 1.92253 0.00018 0.00000 0.00177 0.00177 1.92430 A34 1.96280 -0.00011 0.00000 -0.00002 -0.00002 1.96278 A35 1.92239 0.00008 0.00000 0.00008 0.00008 1.92247 A36 1.88854 -0.00004 0.00000 -0.00083 -0.00083 1.88771 A37 1.87649 -0.00014 0.00000 -0.00165 -0.00165 1.87484 A38 1.88859 0.00001 0.00000 0.00053 0.00053 1.88911 A39 0.79266 0.00008 0.00000 -0.00567 -0.00570 0.78696 A40 3.05122 0.00208 0.00000 0.02142 0.02146 3.07268 A41 3.11721 -0.00268 0.00000 -0.02898 -0.02896 3.08825 D1 1.14669 -0.00063 0.00000 -0.01727 -0.01728 1.12941 D2 -1.14978 -0.00008 0.00000 -0.01285 -0.01285 -1.16263 D3 3.10448 0.00062 0.00000 -0.00219 -0.00218 3.10230 D4 -0.96331 -0.00068 0.00000 -0.01937 -0.01937 -0.98268 D5 3.02341 -0.00012 0.00000 -0.01494 -0.01494 3.00847 D6 0.99449 0.00058 0.00000 -0.00429 -0.00427 0.99021 D7 -3.04341 -0.00064 0.00000 -0.01689 -0.01690 -3.06031 D8 0.94330 -0.00009 0.00000 -0.01246 -0.01247 0.93084 D9 -1.08562 0.00062 0.00000 -0.00181 -0.00180 -1.08742 D10 -2.93740 0.00012 0.00000 -0.00128 -0.00128 -2.93868 D11 0.92777 -0.00028 0.00000 -0.01358 -0.01359 0.91418 D12 -1.13391 -0.00020 0.00000 -0.01061 -0.01058 -1.14449 D13 -0.64312 0.00003 0.00000 -0.00417 -0.00417 -0.64729 D14 -3.06114 -0.00037 0.00000 -0.01647 -0.01648 -3.07762 D15 1.16037 -0.00029 0.00000 -0.01350 -0.01347 1.14689 D16 1.33857 0.00060 0.00000 0.00105 0.00103 1.33960 D17 -1.07945 0.00020 0.00000 -0.01125 -0.01128 -1.09073 D18 -3.14113 0.00028 0.00000 -0.00828 -0.00827 3.13379 D19 -3.09651 -0.00047 0.00000 0.01840 0.01862 -3.07789 D20 -0.95065 -0.00070 0.00000 0.02185 0.02166 -0.92899 D21 1.08997 0.00052 0.00000 0.03602 0.03600 1.12597 D22 3.09379 0.00018 0.00000 -0.02267 -0.02267 3.07111 D23 -1.04524 0.00009 0.00000 -0.02330 -0.02333 -1.06856 D24 1.00133 0.00034 0.00000 -0.01674 -0.01674 0.98459 D25 0.67379 -0.00025 0.00000 -0.03491 -0.03493 0.63886 D26 2.81795 -0.00033 0.00000 -0.03554 -0.03558 2.78237 D27 -1.41866 -0.00008 0.00000 -0.02898 -0.02900 -1.44766 D28 -1.04345 -0.00007 0.00000 -0.02909 -0.02910 -1.07255 D29 1.10071 -0.00015 0.00000 -0.02972 -0.02976 1.07096 D30 -3.13590 0.00010 0.00000 -0.02316 -0.02317 3.12411 D31 2.64241 0.00038 0.00000 0.00810 0.00803 2.65044 D32 -1.59352 0.00016 0.00000 0.00631 0.00626 -1.58726 D33 0.41553 -0.00007 0.00000 0.00727 0.00715 0.42268 D34 0.69906 0.00006 0.00000 0.01305 0.01290 0.71196 D35 -1.47685 0.00005 0.00000 0.01323 0.01315 -1.46370 D36 2.75351 0.00016 0.00000 0.01494 0.01485 2.76836 D37 -0.59985 -0.00013 0.00000 -0.01471 -0.01472 -0.61458 D38 2.30657 0.00023 0.00000 0.07022 0.07022 2.37679 D39 -1.84464 0.00007 0.00000 0.06911 0.06911 -1.77553 D40 0.27137 -0.00003 0.00000 0.06925 0.06925 0.34062 D41 1.04460 0.00020 0.00000 0.01885 0.01885 1.06345 D42 -3.13048 0.00021 0.00000 0.01902 0.01902 -3.11145 D43 -1.02240 0.00020 0.00000 0.01973 0.01973 -1.00267 D44 -3.05559 0.00002 0.00000 0.01699 0.01699 -3.03859 D45 -0.94748 0.00003 0.00000 0.01717 0.01717 -0.93031 D46 1.16059 0.00002 0.00000 0.01788 0.01788 1.17847 D47 -1.12768 -0.00012 0.00000 0.01474 0.01475 -1.11294 D48 0.98043 -0.00011 0.00000 0.01492 0.01492 0.99535 D49 3.08850 -0.00011 0.00000 0.01563 0.01563 3.10413 Item Value Threshold Converged? Maximum Force 0.002791 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.230387 0.001800 NO RMS Displacement 0.066301 0.001200 NO Predicted change in Energy=-1.714354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568730 -0.152342 0.274644 2 1 0 0.674700 0.102794 1.337026 3 1 0 1.516300 0.083063 -0.223254 4 6 0 -0.608668 0.579003 -0.368721 5 6 0 -0.555550 2.024114 -0.463124 6 1 0 -1.496636 2.488798 -0.744099 7 6 0 0.655020 2.665563 -1.087302 8 1 0 0.551295 3.750082 -1.167149 9 1 0 1.571574 2.438182 -0.536684 10 1 0 0.751840 2.233545 -2.093940 11 1 0 -1.565220 0.238280 0.043946 12 1 0 0.426519 -1.236758 0.201426 13 1 0 -0.589042 0.247792 -1.547762 14 8 0 -0.442675 -0.112436 -2.988454 15 6 0 -1.444722 0.606432 -3.583849 16 1 0 -1.110481 1.107618 -4.526667 17 6 0 -2.688734 -0.238001 -3.931103 18 1 0 -3.121776 -0.669916 -3.018942 19 1 0 -3.469154 0.351057 -4.435484 20 1 0 -2.408563 -1.071530 -4.588533 21 1 0 -1.806275 1.459455 -2.945890 22 17 0 -0.592436 2.964503 1.559535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097715 0.000000 3 H 1.095996 1.772894 0.000000 4 C 1.528088 2.187094 2.186918 0.000000 5 C 2.558372 2.906118 2.849172 1.449165 0.000000 6 H 3.504168 3.839114 3.890582 2.139325 1.086518 7 C 3.130964 3.527824 2.856167 2.543030 1.505502 8 H 4.160287 4.425928 3.907583 3.469690 2.167884 9 H 2.893919 3.125574 2.376527 2.870229 2.168298 10 H 3.366923 4.039502 2.951006 2.750431 2.100640 11 H 2.181639 2.589913 3.096975 1.096073 2.113234 12 H 1.096149 1.773578 1.763492 2.166488 3.469780 13 H 2.195839 3.152788 2.492775 1.224837 2.081558 14 O 3.416481 4.472653 3.394427 2.714525 3.309816 15 C 4.417884 5.381506 4.509453 3.322166 3.541098 16 H 5.240213 6.211235 5.144809 4.221347 4.202415 17 C 5.320405 6.259553 5.615473 4.205322 4.657737 18 H 4.973473 5.829646 5.467596 3.859946 4.513926 19 H 6.224406 7.110206 6.532187 4.977238 5.202678 20 H 5.775783 6.782167 5.982750 4.875520 5.480481 21 H 4.313975 5.132167 4.510733 2.975107 2.836774 22 Cl 3.565666 3.137598 3.990965 3.067416 2.230883 6 7 8 9 10 6 H 0.000000 7 C 2.186014 0.000000 8 H 2.442096 1.092390 0.000000 9 H 3.075629 1.093139 1.777509 0.000000 10 H 2.634932 1.099696 1.788587 1.771690 0.000000 11 H 2.385487 3.478633 4.275411 3.875071 3.731005 12 H 4.297942 4.115962 5.172731 3.919329 4.173432 13 H 2.547883 2.757776 3.702873 3.238572 2.457536 14 O 3.593658 3.540705 4.384538 4.071121 2.780404 15 C 3.407371 3.857679 4.439263 4.662463 3.113231 16 H 4.045317 4.168143 4.585899 4.988365 3.264064 17 C 4.360450 5.262944 5.834555 6.069123 4.617494 18 H 4.218230 5.396373 6.037961 6.152188 4.928551 19 H 4.699690 5.794487 6.196725 6.705645 5.181060 20 H 5.318573 5.967414 6.611700 6.676604 5.209094 21 H 2.450165 3.311650 3.737517 4.262868 2.805172 22 Cl 2.520040 2.941302 3.059422 3.058445 3.960966 11 12 13 14 15 11 H 0.000000 12 H 2.483457 0.000000 13 H 1.867230 2.508967 0.000000 14 O 3.252469 3.492125 1.492240 0.000000 15 C 3.648418 4.607298 2.237512 1.369439 0.000000 16 H 4.674723 5.496665 3.144053 2.073788 1.118843 17 C 4.158141 5.270684 3.213256 2.439084 1.543120 18 H 3.553727 4.825192 3.069414 2.736658 2.181902 19 H 4.868570 6.260859 4.079785 3.386487 2.211069 20 H 4.887401 5.568545 3.781211 2.710134 2.180352 21 H 3.238595 4.707498 2.214621 2.081359 1.124882 22 Cl 3.267354 4.531371 4.127447 5.493103 5.722000 16 17 18 19 20 16 H 0.000000 17 C 2.157839 0.000000 18 H 3.078664 1.098232 0.000000 19 H 2.478717 1.100202 1.780351 0.000000 20 H 2.537229 1.097944 1.770193 1.781020 0.000000 21 H 1.762604 2.151914 2.504017 2.492509 3.076835 22 Cl 6.384218 6.693100 6.369381 7.144638 7.575395 21 22 21 H 0.000000 22 Cl 4.902798 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 0.792102 2.117833 -0.073139 2 1 0 1.836756 2.257965 -0.379798 3 1 0 0.739674 2.255731 1.012882 4 6 0 0.255030 0.752244 -0.499486 5 6 0 0.847556 -0.435183 0.082760 6 1 0 0.561157 -1.362948 -0.404835 7 6 0 0.945734 -0.535628 1.581695 8 1 0 1.343110 -1.500588 1.904589 9 1 0 1.561599 0.260388 2.008336 10 1 0 -0.076203 -0.414121 1.969268 11 1 0 0.184897 0.672584 -1.590408 12 1 0 0.197247 2.917760 -0.528998 13 1 0 -0.888287 0.704364 -0.062725 14 8 0 -2.231256 0.670086 0.586920 15 6 0 -2.684945 -0.584750 0.278836 16 1 0 -3.162495 -1.094270 1.152989 17 6 0 -3.707013 -0.605832 -0.877084 18 1 0 -3.251187 -0.210871 -1.794876 19 1 0 -4.081501 -1.618487 -1.088586 20 1 0 -4.565448 0.034312 -0.634623 21 1 0 -1.856609 -1.286773 -0.015076 22 17 0 2.977444 -0.660461 -0.541470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4400629 0.6162672 0.5834583 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 447.9913736874 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= 4.23D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006115 0.000669 -0.002581 Ang= 0.76 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= 8875200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1712. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1304 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1712. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1245 232. Error on total polarization charges = 0.01120 SCF Done: E(RB3LYP) = -772.563565453 A.U. after 10 cycles NFock= 10 Conv=0.78D-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=79364586. 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= 2.26D+02 1.25D+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= 3.03D+01 1.34D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.71D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.30D-03 4.29D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.84D-07 1.00D-04. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.51D-10 2.81D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.79D-13 8.54D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.02D-16 2.54D-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 132.73 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 -0.000000372 -0.000010888 0.000026176 2 1 0.000024406 0.000031023 0.000009013 3 1 -0.000000258 -0.000012273 -0.000003709 4 6 -0.000044135 0.000022061 0.000055293 5 6 0.000074852 0.000011573 0.000065274 6 1 0.000011310 0.000025358 0.000027896 7 6 0.000030893 0.000066401 -0.000003938 8 1 -0.000000779 -0.000020804 -0.000005680 9 1 0.000006573 0.000001972 -0.000025992 10 1 0.000080397 0.000035865 0.000020129 11 1 -0.000000651 -0.000001589 0.000023803 12 1 -0.000002033 0.000007554 0.000008152 13 1 -0.000022660 0.000071585 -0.000090365 14 8 -0.000071765 0.000149736 0.000102008 15 6 0.000045781 -0.000007188 -0.000004827 16 1 -0.000027051 0.000012642 0.000006753 17 6 -0.000121870 -0.000107553 -0.000021648 18 1 0.000009053 -0.000064525 0.000002424 19 1 -0.000007668 0.000004083 0.000005685 20 1 0.000008232 -0.000098125 -0.000136466 21 1 -0.000013558 -0.000041025 -0.000051046 22 17 0.000021301 -0.000075883 -0.000008935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149736 RMS 0.000049281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000807594 RMS 0.000131341 Search for a saddle point. Step number 9 out of a maximum of 122 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 --- -0.02522 0.00095 0.00185 0.00245 0.00322 Eigenvalues --- 0.00524 0.00760 0.01206 0.01546 0.01934 Eigenvalues --- 0.02504 0.03207 0.03729 0.04098 0.04266 Eigenvalues --- 0.04516 0.04578 0.04720 0.04732 0.05016 Eigenvalues --- 0.05307 0.05449 0.05901 0.06290 0.07749 Eigenvalues --- 0.08096 0.08609 0.10152 0.10562 0.10662 Eigenvalues --- 0.11926 0.12204 0.12334 0.12454 0.13048 Eigenvalues --- 0.13921 0.15157 0.15647 0.16364 0.17241 Eigenvalues --- 0.20023 0.23192 0.25799 0.26386 0.26821 Eigenvalues --- 0.27582 0.29555 0.31704 0.33009 0.33114 Eigenvalues --- 0.33242 0.33327 0.33515 0.33579 0.33967 Eigenvalues --- 0.34543 0.34817 0.35947 0.37984 0.42547 Eigenvectors required to have negative eigenvalues: R15 R10 R7 A40 D11 1 0.64909 -0.53375 -0.28167 -0.15158 0.13257 R5 A25 D13 A18 D17 1 0.11744 -0.10661 -0.09681 0.09499 0.08541 RFO step: Lambda0=4.540158735D-10 Lambda=-6.96047302D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04110972 RMS(Int)= 0.00034091 Iteration 2 RMS(Cart)= 0.00077774 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07438 0.00002 0.00000 0.00015 0.00015 2.07453 R2 2.07113 -0.00001 0.00000 0.00015 0.00015 2.07128 R3 2.88767 0.00002 0.00000 0.00010 0.00010 2.88777 R4 2.07142 -0.00000 0.00000 -0.00004 -0.00004 2.07138 R5 2.73852 0.00003 0.00000 0.00077 0.00077 2.73929 R6 2.07128 0.00001 0.00000 0.00024 0.00024 2.07152 R7 2.31461 0.00022 0.00000 0.00095 0.00094 2.31555 R8 2.05322 -0.00001 0.00000 0.00045 0.00045 2.05367 R9 2.84499 0.00013 0.00000 0.00117 0.00117 2.84615 R10 4.21576 -0.00006 0.00000 -0.01216 -0.01216 4.20360 R11 2.06432 -0.00003 0.00000 -0.00004 -0.00003 2.06429 R12 2.06573 -0.00000 0.00000 -0.00010 -0.00010 2.06563 R13 2.07813 -0.00003 0.00000 -0.00040 -0.00040 2.07772 R14 5.78147 0.00002 0.00000 -0.02643 -0.02643 5.75503 R15 2.81992 0.00013 0.00000 -0.00532 -0.00532 2.81461 R16 2.58786 0.00002 0.00000 -0.00029 -0.00029 2.58758 R17 2.11431 -0.00000 0.00000 0.00077 0.00077 2.11508 R18 2.91607 0.00025 0.00000 0.00032 0.00032 2.91639 R19 2.12572 -0.00006 0.00000 -0.00017 -0.00017 2.12555 R20 2.07536 0.00002 0.00000 0.00006 0.00006 2.07542 R21 2.07908 0.00001 0.00000 0.00003 0.00003 2.07911 R22 2.07481 0.00016 0.00000 0.00036 0.00036 2.07517 A1 1.88208 -0.00001 0.00000 -0.00042 -0.00042 1.88166 A2 1.95047 -0.00001 0.00000 0.00052 0.00052 1.95099 A3 1.88295 0.00001 0.00000 -0.00011 -0.00011 1.88284 A4 1.95206 0.00002 0.00000 0.00036 0.00036 1.95242 A5 1.86953 -0.00000 0.00000 -0.00026 -0.00026 1.86927 A6 1.92345 -0.00001 0.00000 -0.00014 -0.00014 1.92331 A7 2.06741 -0.00027 0.00000 -0.00100 -0.00104 2.06637 A8 1.94457 0.00005 0.00000 -0.00103 -0.00105 1.94353 A9 1.83746 -0.00003 0.00000 0.00208 0.00207 1.83953 A10 1.94604 0.00011 0.00000 -0.00223 -0.00219 1.94385 A11 1.77865 0.00023 0.00000 0.00796 0.00797 1.78662 A12 1.86747 -0.00007 0.00000 -0.00519 -0.00518 1.86229 A13 1.99499 0.00002 0.00000 -0.00177 -0.00177 1.99321 A14 2.07300 0.00006 0.00000 0.00369 0.00370 2.07671 A15 1.93980 -0.00010 0.00000 -0.00206 -0.00206 1.93774 A16 1.99000 -0.00002 0.00000 -0.00237 -0.00237 1.98762 A17 1.61067 0.00002 0.00000 0.00342 0.00343 1.61410 A18 1.78196 -0.00000 0.00000 -0.00106 -0.00107 1.78089 A19 1.95730 -0.00003 0.00000 -0.00161 -0.00162 1.95568 A20 1.95707 0.00001 0.00000 0.00007 0.00006 1.95714 A21 1.85764 0.00008 0.00000 0.00562 0.00562 1.86326 A22 1.89963 -0.00000 0.00000 -0.00016 -0.00016 1.89947 A23 1.90866 -0.00001 0.00000 -0.00336 -0.00336 1.90531 A24 1.88131 -0.00005 0.00000 -0.00055 -0.00056 1.88075 A25 1.28224 0.00000 0.00000 0.00618 0.00618 1.28841 A26 1.79391 0.00081 0.00000 0.00627 0.00627 1.80017 A27 1.96376 0.00009 0.00000 0.00220 0.00220 1.96595 A28 1.98283 -0.00014 0.00000 -0.00173 -0.00173 1.98109 A29 1.96783 0.00004 0.00000 -0.00016 -0.00016 1.96767 A30 1.87165 -0.00008 0.00000 -0.00194 -0.00194 1.86971 A31 1.80723 -0.00002 0.00000 -0.00005 -0.00005 1.80718 A32 1.85822 0.00012 0.00000 0.00174 0.00174 1.85996 A33 1.92430 0.00004 0.00000 -0.00021 -0.00021 1.92409 A34 1.96278 -0.00003 0.00000 0.00045 0.00045 1.96323 A35 1.92247 0.00002 0.00000 -0.00071 -0.00071 1.92175 A36 1.88771 0.00001 0.00000 0.00083 0.00083 1.88854 A37 1.87484 -0.00002 0.00000 -0.00008 -0.00008 1.87477 A38 1.88911 -0.00002 0.00000 -0.00028 -0.00028 1.88883 A39 0.78696 0.00001 0.00000 0.00412 0.00413 0.79109 A40 3.07268 0.00009 0.00000 0.02317 0.02317 3.09585 A41 3.08825 -0.00055 0.00000 -0.00031 -0.00033 3.08793 D1 1.12941 -0.00007 0.00000 -0.00590 -0.00589 1.12351 D2 -1.16263 -0.00002 0.00000 -0.00044 -0.00044 -1.16308 D3 3.10230 0.00005 0.00000 0.00502 0.00502 3.10732 D4 -0.98268 -0.00007 0.00000 -0.00598 -0.00597 -0.98865 D5 3.00847 -0.00002 0.00000 -0.00052 -0.00052 3.00794 D6 0.99021 0.00006 0.00000 0.00494 0.00494 0.99516 D7 -3.06031 -0.00007 0.00000 -0.00579 -0.00579 -3.06610 D8 0.93084 -0.00002 0.00000 -0.00033 -0.00034 0.93050 D9 -1.08742 0.00005 0.00000 0.00513 0.00513 -1.08229 D10 -2.93868 0.00004 0.00000 -0.00613 -0.00613 -2.94480 D11 0.91418 -0.00003 0.00000 -0.00446 -0.00446 0.90972 D12 -1.14449 0.00002 0.00000 -0.00402 -0.00401 -1.14850 D13 -0.64729 -0.00004 0.00000 -0.01106 -0.01106 -0.65836 D14 -3.07762 -0.00011 0.00000 -0.00939 -0.00940 -3.08702 D15 1.14689 -0.00006 0.00000 -0.00895 -0.00895 1.13794 D16 1.33960 0.00004 0.00000 -0.01374 -0.01374 1.32586 D17 -1.09073 -0.00003 0.00000 -0.01208 -0.01208 -1.10280 D18 3.13379 0.00002 0.00000 -0.01164 -0.01163 3.12216 D19 -3.07789 -0.00026 0.00000 -0.03203 -0.03205 -3.10995 D20 -0.92899 -0.00051 0.00000 -0.02463 -0.02455 -0.95354 D21 1.12597 -0.00015 0.00000 -0.02397 -0.02403 1.10193 D22 3.07111 0.00008 0.00000 0.01249 0.01249 3.08360 D23 -1.06856 0.00006 0.00000 0.01112 0.01112 -1.05745 D24 0.98459 0.00005 0.00000 0.01394 0.01394 0.99853 D25 0.63886 -0.00001 0.00000 0.01393 0.01392 0.65278 D26 2.78237 -0.00002 0.00000 0.01256 0.01256 2.79492 D27 -1.44766 -0.00003 0.00000 0.01538 0.01538 -1.43228 D28 -1.07255 -0.00003 0.00000 0.01123 0.01123 -1.06132 D29 1.07096 -0.00004 0.00000 0.00987 0.00986 1.08082 D30 3.12411 -0.00005 0.00000 0.01268 0.01268 3.13680 D31 2.65044 0.00001 0.00000 0.00037 0.00036 2.65080 D32 -1.58726 0.00001 0.00000 -0.00053 -0.00054 -1.58780 D33 0.42268 -0.00000 0.00000 -0.00225 -0.00227 0.42041 D34 0.71196 -0.00000 0.00000 -0.00520 -0.00522 0.70674 D35 -1.46370 0.00000 0.00000 -0.00405 -0.00406 -1.46776 D36 2.76836 0.00007 0.00000 -0.00139 -0.00140 2.76696 D37 -0.61458 -0.00004 0.00000 0.00437 0.00437 -0.61021 D38 2.37679 -0.00012 0.00000 -0.04830 -0.04830 2.32849 D39 -1.77553 -0.00027 0.00000 -0.05050 -0.05050 -1.82604 D40 0.34062 -0.00018 0.00000 -0.04962 -0.04962 0.29099 D41 1.06345 0.00000 0.00000 -0.00663 -0.00663 1.05682 D42 -3.11145 0.00002 0.00000 -0.00541 -0.00542 -3.11687 D43 -1.00267 -0.00001 0.00000 -0.00597 -0.00597 -1.00864 D44 -3.03859 -0.00004 0.00000 -0.00644 -0.00644 -3.04503 D45 -0.93031 -0.00002 0.00000 -0.00522 -0.00522 -0.93553 D46 1.17847 -0.00005 0.00000 -0.00578 -0.00578 1.17270 D47 -1.11294 -0.00004 0.00000 -0.00656 -0.00656 -1.11950 D48 0.99535 -0.00002 0.00000 -0.00535 -0.00535 0.99000 D49 3.10413 -0.00005 0.00000 -0.00590 -0.00590 3.09823 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.137037 0.001800 NO RMS Displacement 0.040797 0.001200 NO Predicted change in Energy=-3.529333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559553 -0.149871 0.268676 2 1 0 0.666276 0.096946 1.333030 3 1 0 1.512720 0.073110 -0.224408 4 6 0 -0.603882 0.603873 -0.374365 5 6 0 -0.529515 2.049417 -0.452629 6 1 0 -1.461509 2.528552 -0.740470 7 6 0 0.694980 2.685650 -1.056132 8 1 0 0.607168 3.773083 -1.111421 9 1 0 1.604556 2.432667 -0.505217 10 1 0 0.794829 2.279410 -2.072921 11 1 0 -1.566751 0.274847 0.033407 12 1 0 0.400355 -1.231398 0.188354 13 1 0 -0.590982 0.276149 -1.554992 14 8 0 -0.471117 -0.109240 -2.988693 15 6 0 -1.484196 0.592529 -3.585466 16 1 0 -1.154616 1.115580 -4.518482 17 6 0 -2.700683 -0.280444 -3.959390 18 1 0 -3.127901 -0.742433 -3.059261 19 1 0 -3.493691 0.295087 -4.459777 20 1 0 -2.390553 -1.092736 -4.630134 21 1 0 -1.874415 1.426701 -2.939674 22 17 0 -0.574577 2.961824 1.575586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097796 0.000000 3 H 1.096075 1.772751 0.000000 4 C 1.528140 2.187572 2.187281 0.000000 5 C 2.557971 2.903556 2.851069 1.449570 0.000000 6 H 3.503858 3.839216 3.891215 2.138679 1.086755 7 C 3.132672 3.522826 2.861088 2.546693 1.506119 8 H 4.158906 4.415067 3.911088 3.471856 2.167275 9 H 2.891443 3.116908 2.377981 2.870332 2.168848 10 H 3.382283 4.047243 2.966501 2.765666 2.105262 11 H 2.181034 2.589803 3.096823 1.096200 2.112153 12 H 1.096128 1.773554 1.763369 2.166417 3.469764 13 H 2.197952 3.154914 2.497447 1.225337 2.088890 14 O 3.416780 4.473641 3.407365 2.713092 3.330890 15 C 4.425210 5.390894 4.532992 3.329603 3.584495 16 H 5.239907 6.212363 5.161443 4.211753 4.218288 17 C 5.340668 6.283991 5.641618 4.246292 4.737044 18 H 5.002361 5.864516 5.498806 3.923249 4.619585 19 H 6.243800 7.134507 6.561385 5.013675 5.284055 20 H 5.795728 6.805797 6.000430 4.917545 5.548705 21 H 4.324730 5.145810 4.547258 2.978609 2.895155 22 Cl 3.560465 3.131466 3.992675 3.059918 2.224449 6 7 8 9 10 6 H 0.000000 7 C 2.185124 0.000000 8 H 2.442517 1.092373 0.000000 9 H 3.076571 1.093085 1.777352 0.000000 10 H 2.632215 1.099483 1.786270 1.771113 0.000000 11 H 2.385193 3.480588 4.274835 3.873434 3.745925 12 H 4.297264 4.120535 5.174651 3.918739 4.194609 13 H 2.548447 2.776374 3.723019 3.251613 2.490337 14 O 3.604625 3.592490 4.445141 4.115502 2.854278 15 C 3.441322 3.940495 4.539893 4.734388 3.213614 16 H 4.045249 4.227764 4.666291 5.045199 3.337005 17 C 4.448308 5.362569 5.956835 6.150395 4.725486 18 H 4.342003 5.511687 6.175331 6.245042 5.048981 19 H 4.790759 5.902927 6.334429 6.797051 5.293960 20 H 5.395028 6.047331 6.711473 6.738271 5.296920 21 H 2.494206 3.425562 3.873793 4.363689 2.933127 22 Cl 2.517636 2.934958 3.045433 3.059144 3.956332 11 12 13 14 15 11 H 0.000000 12 H 2.482396 0.000000 13 H 1.864172 2.508925 0.000000 14 O 3.237441 3.480278 1.489426 0.000000 15 C 3.633728 4.595646 2.240704 1.369287 0.000000 16 H 4.647191 5.484574 3.131230 2.075478 1.119252 17 C 4.187669 5.265409 3.246808 2.437730 1.543289 18 H 3.610628 4.820237 3.120303 2.732108 2.181922 19 H 4.888988 6.252909 4.106562 3.385781 2.211551 20 H 4.929254 5.570119 3.816910 2.710319 2.180122 21 H 3.203223 4.693040 2.210953 2.081047 1.124793 22 Cl 3.253087 4.523054 4.124759 5.502252 5.751298 16 17 18 19 20 16 H 0.000000 17 C 2.156802 0.000000 18 H 3.078213 1.098263 0.000000 19 H 2.479502 1.100220 1.780925 0.000000 20 H 2.533115 1.098134 1.770321 1.781007 0.000000 21 H 1.762822 2.153342 2.508121 2.492652 3.077599 22 Cl 6.393960 6.757853 6.459318 7.215145 7.632050 21 22 21 H 0.000000 22 Cl 4.943051 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 0.782586 2.108693 -0.059726 2 1 0 1.822644 2.259591 -0.377006 3 1 0 0.739840 2.248296 1.026581 4 6 0 0.255317 0.736872 -0.478421 5 6 0 0.872005 -0.443030 0.094974 6 1 0 0.584076 -1.374341 -0.385435 7 6 0 1.002387 -0.544043 1.592035 8 1 0 1.428499 -1.500606 1.902991 9 1 0 1.609102 0.264419 2.008115 10 1 0 -0.011889 -0.449181 2.005687 11 1 0 0.174896 0.655855 -1.568661 12 1 0 0.174768 2.901549 -0.510762 13 1 0 -0.885766 0.677952 -0.035805 14 8 0 -2.236097 0.646736 0.591908 15 6 0 -2.705469 -0.595801 0.259135 16 1 0 -3.158656 -1.132747 1.130361 17 6 0 -3.765473 -0.573425 -0.862307 18 1 0 -3.339779 -0.143796 -1.779032 19 1 0 -4.148908 -1.577148 -1.098952 20 1 0 -4.614283 0.057599 -0.566960 21 1 0 -1.890415 -1.290981 -0.083750 22 17 0 2.985678 -0.641527 -0.569222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4587887 0.6066248 0.5768113 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 447.0094400882 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-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.005932 -0.003080 -0.000665 Ang= -0.77 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= 8937228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1724. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1554 358. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1714. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1011 630. Error on total polarization charges = 0.01120 SCF Done: E(RB3LYP) = -772.563588846 A.U. after 10 cycles NFock= 10 Conv=0.37D-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=79364593. 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= 2.25D+02 1.25D+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= 2.99D+01 1.31D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.66D-01 1.27D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.30D-03 4.49D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.00D-06 1.01D-04. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.70D-10 2.91D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.90D-13 9.17D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.15D-16 2.64D-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 132.88 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 0.000012765 0.000012417 0.000000248 2 1 0.000004002 -0.000010410 0.000009535 3 1 0.000002475 -0.000009464 -0.000007072 4 6 0.000015446 -0.000012869 -0.000018640 5 6 -0.000002357 0.000016580 0.000012730 6 1 0.000011322 0.000007783 0.000006454 7 6 0.000024717 0.000039944 0.000017486 8 1 0.000011844 -0.000010535 -0.000004271 9 1 0.000009420 -0.000005860 0.000008098 10 1 -0.000103491 -0.000111323 -0.000074184 11 1 0.000007630 0.000008944 0.000004329 12 1 -0.000002013 -0.000004143 -0.000004116 13 1 -0.000017028 0.000026332 0.000025894 14 8 0.000141588 0.000038797 0.000030914 15 6 -0.000060393 -0.000012273 0.000009142 16 1 -0.000008033 0.000002385 -0.000004551 17 6 -0.000000011 -0.000002535 -0.000041359 18 1 -0.000027634 0.000025580 0.000012566 19 1 -0.000013089 0.000009995 0.000012192 20 1 -0.000006117 0.000019044 0.000038968 21 1 -0.000023066 -0.000023887 -0.000016549 22 17 0.000022022 -0.000004503 -0.000017813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141588 RMS 0.000032530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000244217 RMS 0.000049797 Search for a saddle point. Step number 10 out of a maximum of 122 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 --- -0.02480 0.00167 0.00196 0.00241 0.00366 Eigenvalues --- 0.00393 0.00824 0.01301 0.01623 0.02409 Eigenvalues --- 0.02530 0.03217 0.03725 0.04105 0.04271 Eigenvalues --- 0.04510 0.04588 0.04712 0.04728 0.04964 Eigenvalues --- 0.05247 0.05374 0.05853 0.06274 0.07720 Eigenvalues --- 0.08388 0.08616 0.10021 0.10564 0.10668 Eigenvalues --- 0.11149 0.12169 0.12309 0.12324 0.13079 Eigenvalues --- 0.13814 0.15079 0.15604 0.16351 0.17234 Eigenvalues --- 0.19696 0.23318 0.25798 0.26325 0.26930 Eigenvalues --- 0.27525 0.29504 0.31729 0.33010 0.33094 Eigenvalues --- 0.33233 0.33367 0.33494 0.33573 0.33946 Eigenvalues --- 0.34539 0.34825 0.35889 0.37953 0.42712 Eigenvectors required to have negative eigenvalues: R15 R10 R7 D11 R5 1 -0.65262 0.54577 0.28752 -0.12238 -0.12054 D13 A25 A40 A18 A17 1 0.10658 0.10654 0.10480 -0.09196 -0.07936 RFO step: Lambda0=1.537822515D-07 Lambda=-8.76231271D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01181238 RMS(Int)= 0.00005845 Iteration 2 RMS(Cart)= 0.00009481 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07453 0.00001 0.00000 0.00005 0.00005 2.07458 R2 2.07128 -0.00000 0.00000 -0.00004 -0.00004 2.07124 R3 2.88777 0.00001 0.00000 -0.00009 -0.00009 2.88768 R4 2.07138 0.00000 0.00000 0.00003 0.00003 2.07141 R5 2.73929 -0.00007 0.00000 -0.00055 -0.00055 2.73874 R6 2.07152 -0.00000 0.00000 -0.00009 -0.00009 2.07142 R7 2.31555 -0.00005 0.00000 0.00196 0.00196 2.31751 R8 2.05367 -0.00000 0.00000 0.00006 0.00006 2.05373 R9 2.84615 -0.00011 0.00000 -0.00028 -0.00028 2.84588 R10 4.20360 -0.00002 0.00000 0.00122 0.00122 4.20482 R11 2.06429 -0.00000 0.00000 -0.00001 -0.00001 2.06427 R12 2.06563 0.00001 0.00000 0.00005 0.00005 2.06568 R13 2.07772 0.00009 0.00000 0.00027 0.00027 2.07799 R14 5.75503 0.00001 0.00000 0.00738 0.00738 5.76242 R15 2.81461 -0.00001 0.00000 -0.00408 -0.00408 2.81052 R16 2.58758 0.00008 0.00000 0.00072 0.00072 2.58829 R17 2.11508 0.00001 0.00000 -0.00020 -0.00020 2.11488 R18 2.91639 -0.00002 0.00000 -0.00033 -0.00033 2.91606 R19 2.12555 -0.00002 0.00000 -0.00033 -0.00033 2.12523 R20 2.07542 0.00000 0.00000 0.00003 0.00003 2.07545 R21 2.07911 0.00001 0.00000 -0.00002 -0.00002 2.07910 R22 2.07517 -0.00003 0.00000 -0.00016 -0.00016 2.07501 A1 1.88166 0.00000 0.00000 0.00007 0.00007 1.88173 A2 1.95099 0.00001 0.00000 0.00013 0.00013 1.95112 A3 1.88284 -0.00000 0.00000 -0.00010 -0.00010 1.88274 A4 1.95242 0.00001 0.00000 -0.00007 -0.00007 1.95236 A5 1.86927 -0.00000 0.00000 -0.00002 -0.00002 1.86925 A6 1.92331 -0.00001 0.00000 -0.00003 -0.00003 1.92329 A7 2.06637 0.00009 0.00000 0.00069 0.00067 2.06704 A8 1.94353 -0.00005 0.00000 0.00038 0.00038 1.94391 A9 1.83953 0.00000 0.00000 -0.00201 -0.00202 1.83751 A10 1.94385 0.00001 0.00000 0.00110 0.00111 1.94497 A11 1.78662 -0.00013 0.00000 -0.00382 -0.00382 1.78280 A12 1.86229 0.00008 0.00000 0.00345 0.00345 1.86574 A13 1.99321 0.00005 0.00000 0.00005 0.00005 1.99326 A14 2.07671 -0.00012 0.00000 -0.00144 -0.00144 2.07526 A15 1.93774 0.00006 0.00000 0.00130 0.00130 1.93904 A16 1.98762 0.00001 0.00000 -0.00000 -0.00001 1.98762 A17 1.61410 -0.00001 0.00000 -0.00021 -0.00021 1.61388 A18 1.78089 0.00004 0.00000 0.00100 0.00100 1.78189 A19 1.95568 0.00001 0.00000 0.00067 0.00067 1.95634 A20 1.95714 -0.00001 0.00000 0.00022 0.00022 1.95736 A21 1.86326 -0.00012 0.00000 -0.00299 -0.00299 1.86027 A22 1.89947 0.00001 0.00000 0.00016 0.00016 1.89963 A23 1.90531 0.00006 0.00000 0.00154 0.00154 1.90684 A24 1.88075 0.00005 0.00000 0.00041 0.00041 1.88116 A25 1.28841 -0.00001 0.00000 -0.00190 -0.00190 1.28651 A26 1.80017 0.00007 0.00000 0.00172 0.00172 1.80189 A27 1.96595 -0.00003 0.00000 -0.00056 -0.00056 1.96539 A28 1.98109 0.00008 0.00000 -0.00019 -0.00019 1.98090 A29 1.96767 0.00001 0.00000 0.00005 0.00005 1.96772 A30 1.86971 -0.00002 0.00000 0.00007 0.00007 1.86978 A31 1.80718 0.00001 0.00000 0.00034 0.00034 1.80752 A32 1.85996 -0.00005 0.00000 0.00038 0.00038 1.86034 A33 1.92409 0.00000 0.00000 0.00039 0.00039 1.92448 A34 1.96323 -0.00001 0.00000 -0.00004 -0.00004 1.96319 A35 1.92175 -0.00001 0.00000 -0.00061 -0.00061 1.92115 A36 1.88854 -0.00001 0.00000 -0.00026 -0.00026 1.88828 A37 1.87477 0.00001 0.00000 0.00014 0.00014 1.87491 A38 1.88883 0.00002 0.00000 0.00039 0.00039 1.88922 A39 0.79109 -0.00002 0.00000 -0.00106 -0.00106 0.79003 A40 3.09585 -0.00024 0.00000 -0.00834 -0.00834 3.08751 A41 3.08793 -0.00014 0.00000 -0.00470 -0.00470 3.08323 D1 1.12351 0.00006 0.00000 0.00388 0.00388 1.12739 D2 -1.16308 0.00002 0.00000 0.00113 0.00113 -1.16195 D3 3.10732 -0.00005 0.00000 -0.00199 -0.00200 3.10532 D4 -0.98865 0.00005 0.00000 0.00374 0.00374 -0.98491 D5 3.00794 0.00001 0.00000 0.00099 0.00099 3.00894 D6 0.99516 -0.00006 0.00000 -0.00213 -0.00213 0.99302 D7 -3.06610 0.00005 0.00000 0.00382 0.00382 -3.06228 D8 0.93050 0.00001 0.00000 0.00107 0.00107 0.93157 D9 -1.08229 -0.00006 0.00000 -0.00205 -0.00205 -1.08434 D10 -2.94480 -0.00001 0.00000 0.00210 0.00210 -2.94271 D11 0.90972 0.00005 0.00000 0.00395 0.00395 0.91367 D12 -1.14850 0.00003 0.00000 0.00257 0.00257 -1.14593 D13 -0.65836 0.00000 0.00000 0.00452 0.00452 -0.65384 D14 -3.08702 0.00006 0.00000 0.00637 0.00637 -3.08065 D15 1.13794 0.00005 0.00000 0.00499 0.00499 1.14294 D16 1.32586 0.00003 0.00000 0.00694 0.00694 1.33280 D17 -1.10280 0.00009 0.00000 0.00880 0.00880 -1.09401 D18 3.12216 0.00007 0.00000 0.00742 0.00742 3.12958 D19 -3.10995 0.00002 0.00000 -0.00904 -0.00906 -3.11900 D20 -0.95354 0.00000 0.00000 -0.01292 -0.01290 -0.96644 D21 1.10193 0.00000 0.00000 -0.01130 -0.01131 1.09063 D22 3.08360 -0.00003 0.00000 -0.00411 -0.00411 3.07949 D23 -1.05745 -0.00002 0.00000 -0.00325 -0.00325 -1.06069 D24 0.99853 -0.00004 0.00000 -0.00447 -0.00447 0.99406 D25 0.65278 0.00001 0.00000 -0.00228 -0.00228 0.65050 D26 2.79492 0.00002 0.00000 -0.00142 -0.00142 2.79351 D27 -1.43228 0.00000 0.00000 -0.00265 -0.00265 -1.43493 D28 -1.06132 -0.00000 0.00000 -0.00252 -0.00252 -1.06384 D29 1.08082 0.00001 0.00000 -0.00165 -0.00165 1.07917 D30 3.13680 -0.00001 0.00000 -0.00288 -0.00288 3.13392 D31 2.65080 -0.00008 0.00000 0.00004 0.00004 2.65084 D32 -1.58780 -0.00001 0.00000 0.00031 0.00031 -1.58748 D33 0.42041 0.00001 0.00000 0.00040 0.00040 0.42081 D34 0.70674 -0.00001 0.00000 0.00064 0.00064 0.70738 D35 -1.46776 -0.00001 0.00000 -0.00022 -0.00022 -1.46797 D36 2.76696 -0.00011 0.00000 -0.00167 -0.00167 2.76529 D37 -0.61021 0.00002 0.00000 -0.00080 -0.00080 -0.61101 D38 2.32849 -0.00001 0.00000 0.00134 0.00134 2.32982 D39 -1.82604 -0.00000 0.00000 0.00086 0.00086 -1.82518 D40 0.29099 -0.00000 0.00000 0.00126 0.00126 0.29225 D41 1.05682 0.00003 0.00000 0.00485 0.00485 1.06166 D42 -3.11687 0.00001 0.00000 0.00476 0.00476 -3.11211 D43 -1.00864 0.00002 0.00000 0.00480 0.00480 -1.00384 D44 -3.04503 0.00002 0.00000 0.00405 0.00405 -3.04098 D45 -0.93553 0.00001 0.00000 0.00397 0.00397 -0.93157 D46 1.17270 0.00001 0.00000 0.00401 0.00401 1.17670 D47 -1.11950 0.00000 0.00000 0.00463 0.00463 -1.11487 D48 0.99000 -0.00001 0.00000 0.00454 0.00454 0.99454 D49 3.09823 -0.00001 0.00000 0.00458 0.00458 3.10282 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.042556 0.001800 NO RMS Displacement 0.011858 0.001200 NO Predicted change in Energy=-4.309609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555439 -0.151987 0.269198 2 1 0 0.667503 0.091815 1.333724 3 1 0 1.507071 0.069400 -0.227513 4 6 0 -0.608501 0.606660 -0.367019 5 6 0 -0.528994 2.051553 -0.446888 6 1 0 -1.461417 2.534305 -0.727318 7 6 0 0.692638 2.680356 -1.063474 8 1 0 0.609091 3.767879 -1.123294 9 1 0 1.606116 2.425859 -0.519709 10 1 0 0.779941 2.266996 -2.078700 11 1 0 -1.570655 0.280497 0.044589 12 1 0 0.392725 -1.232861 0.186939 13 1 0 -0.598155 0.281891 -1.549563 14 8 0 -0.468917 -0.092626 -2.983088 15 6 0 -1.487567 0.600409 -3.581452 16 1 0 -1.159392 1.130733 -4.510722 17 6 0 -2.692029 -0.284834 -3.964611 18 1 0 -3.121196 -0.752038 -3.068088 19 1 0 -3.487363 0.282787 -4.470295 20 1 0 -2.368034 -1.093097 -4.633525 21 1 0 -1.889887 1.427289 -2.934010 22 17 0 -0.552371 2.968315 1.580439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097821 0.000000 3 H 1.096055 1.772805 0.000000 4 C 1.528095 2.187641 2.187179 0.000000 5 C 2.558196 2.905642 2.850020 1.449281 0.000000 6 H 3.503844 3.840045 3.890692 2.138480 1.086786 7 C 3.133210 3.528135 2.859933 2.545236 1.505973 8 H 4.160200 4.421967 3.909928 3.470992 2.167610 9 H 2.893370 3.124735 2.376570 2.870074 2.168894 10 H 3.378536 4.048295 2.963956 2.759409 2.102982 11 H 2.181231 2.589753 3.096934 1.096150 2.112641 12 H 1.096144 1.773524 1.763356 2.166371 3.469680 13 H 2.197026 3.154578 2.494984 1.226374 2.086236 14 O 3.410307 4.467699 3.394698 2.711513 3.321660 15 C 4.423514 5.390913 4.527552 3.332473 3.584713 16 H 5.237715 6.210832 5.155805 4.212886 4.214268 17 C 5.337494 6.284956 5.632391 4.251885 4.744661 18 H 5.001519 5.868754 5.492221 3.931345 4.631450 19 H 6.244683 7.140449 6.556760 5.022909 5.297951 20 H 5.785247 6.799012 5.981704 4.918151 5.549669 21 H 4.328311 5.151435 4.550639 2.984096 2.903018 22 Cl 3.561304 3.134201 3.989198 3.061561 2.225096 6 7 8 9 10 6 H 0.000000 7 C 2.185014 0.000000 8 H 2.442439 1.092367 0.000000 9 H 3.076463 1.093111 1.777467 0.000000 10 H 2.630851 1.099624 1.787356 1.771513 0.000000 11 H 2.384832 3.479889 4.275170 3.874647 3.738962 12 H 4.297121 4.119071 5.174063 3.918916 4.187130 13 H 2.548466 2.766779 3.713659 3.242840 2.473818 14 O 3.601989 3.567009 4.418647 4.088615 2.818755 15 C 3.447712 3.926790 4.524531 4.719895 3.190198 16 H 4.046651 4.208903 4.642924 5.025293 3.311621 17 C 4.465649 5.353963 5.949367 6.139159 4.703517 18 H 4.362811 5.508642 6.174700 6.240252 5.031135 19 H 4.814942 5.901455 6.334762 6.792894 5.278891 20 H 5.407260 6.029255 6.694332 6.715684 5.265653 21 H 2.505706 3.426152 3.873235 4.364405 2.926541 22 Cl 2.518029 2.936536 3.049339 3.060057 3.956792 11 12 13 14 15 11 H 0.000000 12 H 2.483018 0.000000 13 H 1.867373 2.508337 0.000000 14 O 3.243436 3.477302 1.487265 0.000000 15 C 3.641074 4.593162 2.240776 1.369666 0.000000 16 H 4.652193 5.483034 3.131131 2.075338 1.119145 17 C 4.201282 5.258311 3.246220 2.437737 1.543113 18 H 3.627543 4.813941 3.121004 2.734343 2.182063 19 H 4.904890 6.248367 4.108308 3.385814 2.211359 20 H 4.940377 5.556815 3.812333 2.707680 2.179460 21 H 3.207662 4.693297 2.212962 2.081275 1.124621 22 Cl 3.258850 4.526029 4.125032 5.495644 5.755578 16 17 18 19 20 16 H 0.000000 17 C 2.156628 0.000000 18 H 3.078099 1.098279 0.000000 19 H 2.477921 1.100212 1.780765 0.000000 20 H 2.534031 1.098047 1.770358 1.781179 0.000000 21 H 1.762835 2.153355 2.506704 2.494390 3.077226 22 Cl 6.391199 6.775596 6.484496 7.241382 7.642320 21 22 21 H 0.000000 22 Cl 4.954186 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 0.779040 2.108280 -0.029914 2 1 0 1.819246 2.268863 -0.341996 3 1 0 0.733332 2.227435 1.058686 4 6 0 0.257571 0.742695 -0.475246 5 6 0 0.873258 -0.445795 0.080487 6 1 0 0.591517 -1.368808 -0.419285 7 6 0 0.989794 -0.573513 1.576502 8 1 0 1.412529 -1.535528 1.874980 9 1 0 1.592283 0.227448 2.012803 10 1 0 -0.029469 -0.484638 1.979463 11 1 0 0.180700 0.680951 -1.566953 12 1 0 0.169369 2.907255 -0.467490 13 1 0 -0.884128 0.672735 -0.032953 14 8 0 -2.226069 0.626950 0.606621 15 6 0 -2.704168 -0.604517 0.244823 16 1 0 -3.151034 -1.162521 1.105885 17 6 0 -3.775231 -0.547061 -0.864554 18 1 0 -3.355930 -0.098738 -1.775274 19 1 0 -4.168831 -1.541864 -1.121284 20 1 0 -4.615655 0.083114 -0.544749 21 1 0 -1.895679 -1.293361 -0.124787 22 17 0 2.993454 -0.628146 -0.569565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4740214 0.6060072 0.5762464 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 447.1015258707 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-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008751 0.000332 0.000032 Ang= -1.00 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1399 473. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1720. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1403 492. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -772.563592411 A.U. after 9 cycles NFock= 9 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=79364593. 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= 2.24D+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= 2.98D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.63D-01 1.28D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.30D-03 4.40D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.01D-06 1.01D-04. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.73D-10 2.89D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.89D-13 9.05D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.15D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 132.74 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 0.000023822 0.000012302 0.000010394 2 1 0.000005273 -0.000007053 0.000010704 3 1 0.000004005 -0.000009806 -0.000000120 4 6 0.000011961 0.000001591 -0.000027023 5 6 0.000008851 0.000003239 0.000009416 6 1 0.000007535 0.000007262 -0.000001727 7 6 0.000007856 0.000015296 -0.000003064 8 1 0.000012798 -0.000006483 -0.000011473 9 1 -0.000001714 -0.000009818 0.000019990 10 1 -0.000014752 -0.000053547 -0.000057137 11 1 0.000000749 0.000006622 0.000005954 12 1 -0.000003106 -0.000004897 -0.000005794 13 1 -0.000013254 -0.000008105 0.000016117 14 8 0.000009712 0.000115593 0.000086705 15 6 -0.000020508 -0.000000483 -0.000006359 16 1 -0.000006078 -0.000002609 0.000002374 17 6 0.000001084 -0.000046994 0.000000061 18 1 -0.000020516 0.000025094 -0.000019703 19 1 -0.000008521 0.000002213 0.000005728 20 1 0.000000662 -0.000029226 -0.000000220 21 1 -0.000000975 -0.000000154 0.000006241 22 17 -0.000004882 -0.000010035 -0.000041064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115593 RMS 0.000024116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198553 RMS 0.000038435 Search for a saddle point. Step number 11 out of a maximum of 122 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 --- -0.02558 -0.00195 0.00127 0.00159 0.00307 Eigenvalues --- 0.00339 0.00572 0.01190 0.01542 0.01763 Eigenvalues --- 0.02485 0.03143 0.03719 0.03924 0.04187 Eigenvalues --- 0.04500 0.04613 0.04696 0.04717 0.04932 Eigenvalues --- 0.05260 0.05366 0.05837 0.06273 0.07709 Eigenvalues --- 0.07995 0.08580 0.09846 0.10537 0.10644 Eigenvalues --- 0.11074 0.12150 0.12289 0.12312 0.13063 Eigenvalues --- 0.13668 0.15082 0.15588 0.16346 0.17135 Eigenvalues --- 0.19513 0.23284 0.25767 0.26321 0.26765 Eigenvalues --- 0.27497 0.29452 0.31729 0.33007 0.33081 Eigenvalues --- 0.33228 0.33352 0.33508 0.33566 0.33931 Eigenvalues --- 0.34534 0.34821 0.35878 0.37856 0.42597 Eigenvectors required to have negative eigenvalues: R15 R10 R7 A40 D11 1 -0.64500 0.53765 0.28600 0.15332 -0.12972 R5 A25 D13 A18 D17 1 -0.11786 0.10769 0.09851 -0.09452 -0.08497 RFO step: Lambda0=8.395272952D-08 Lambda=-1.96094358D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15276083 RMS(Int)= 0.03552925 Iteration 2 RMS(Cart)= 0.12524027 RMS(Int)= 0.00535205 Iteration 3 RMS(Cart)= 0.00971508 RMS(Int)= 0.00052096 Iteration 4 RMS(Cart)= 0.00005780 RMS(Int)= 0.00052043 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07458 0.00001 0.00000 0.00111 0.00111 2.07569 R2 2.07124 0.00000 0.00000 -0.00041 -0.00041 2.07084 R3 2.88768 0.00004 0.00000 -0.00194 -0.00194 2.88574 R4 2.07141 0.00001 0.00000 0.00038 0.00038 2.07179 R5 2.73874 -0.00006 0.00000 -0.00959 -0.00959 2.72915 R6 2.07142 0.00000 0.00000 -0.00102 -0.00102 2.07041 R7 2.31751 -0.00008 0.00000 0.04036 0.04035 2.35786 R8 2.05373 -0.00000 0.00000 0.00222 0.00222 2.05595 R9 2.84588 -0.00004 0.00000 -0.00376 -0.00377 2.84210 R10 4.20482 -0.00005 0.00000 -0.00136 -0.00141 4.20341 R11 2.06427 0.00000 0.00000 -0.00016 -0.00021 2.06406 R12 2.06568 0.00001 0.00000 0.00048 0.00048 2.06616 R13 2.07799 0.00007 0.00000 0.00133 0.00132 2.07931 R14 5.76242 0.00001 0.00000 0.04289 0.04296 5.80538 R15 2.81052 -0.00007 0.00000 -0.08197 -0.08196 2.72857 R16 2.58829 0.00002 0.00000 0.01068 0.01068 2.59898 R17 2.11488 -0.00000 0.00000 -0.00383 -0.00383 2.11105 R18 2.91606 0.00004 0.00000 0.00073 0.00073 2.91679 R19 2.12523 0.00000 0.00000 -0.00506 -0.00506 2.12016 R20 2.07545 -0.00003 0.00000 -0.00105 -0.00105 2.07440 R21 2.07910 0.00000 0.00000 0.00027 0.00027 2.07937 R22 2.07501 0.00002 0.00000 0.00063 0.00063 2.07564 A1 1.88173 -0.00001 0.00000 -0.00012 -0.00012 1.88161 A2 1.95112 0.00002 0.00000 0.00125 0.00125 1.95237 A3 1.88274 -0.00000 0.00000 -0.00229 -0.00229 1.88044 A4 1.95236 0.00001 0.00000 0.00175 0.00175 1.95410 A5 1.86925 -0.00000 0.00000 0.00008 0.00008 1.86933 A6 1.92329 -0.00001 0.00000 -0.00084 -0.00084 1.92245 A7 2.06704 0.00004 0.00000 0.01026 0.00782 2.07485 A8 1.94391 -0.00004 0.00000 0.00177 0.00160 1.94551 A9 1.83751 0.00004 0.00000 -0.01779 -0.01810 1.81942 A10 1.94497 0.00003 0.00000 0.01826 0.01960 1.96457 A11 1.78280 -0.00011 0.00000 -0.05830 -0.05794 1.72485 A12 1.86574 0.00003 0.00000 0.04223 0.04249 1.90823 A13 1.99326 0.00003 0.00000 -0.00269 -0.00309 1.99017 A14 2.07526 -0.00008 0.00000 -0.02005 -0.02036 2.05490 A15 1.93904 0.00003 0.00000 0.02265 0.02288 1.96192 A16 1.98762 0.00002 0.00000 -0.00410 -0.00433 1.98329 A17 1.61388 -0.00002 0.00000 0.00572 0.00572 1.61960 A18 1.78189 0.00003 0.00000 0.01119 0.01127 1.79316 A19 1.95634 -0.00000 0.00000 0.00878 0.00879 1.96513 A20 1.95736 -0.00003 0.00000 0.00418 0.00408 1.96144 A21 1.86027 -0.00002 0.00000 -0.03939 -0.03938 1.82089 A22 1.89963 0.00002 0.00000 0.00235 0.00224 1.90187 A23 1.90684 0.00002 0.00000 0.01821 0.01828 1.92512 A24 1.88116 0.00002 0.00000 0.00575 0.00557 1.88673 A25 1.28651 -0.00001 0.00000 -0.00980 -0.00982 1.27669 A26 1.80189 0.00018 0.00000 0.04229 0.04229 1.84418 A27 1.96539 -0.00000 0.00000 -0.00600 -0.00606 1.95933 A28 1.98090 -0.00001 0.00000 -0.01057 -0.01060 1.97030 A29 1.96772 0.00001 0.00000 0.00089 0.00093 1.96865 A30 1.86978 -0.00002 0.00000 -0.00062 -0.00070 1.86908 A31 1.80752 -0.00000 0.00000 0.00638 0.00636 1.81388 A32 1.86034 0.00002 0.00000 0.01216 0.01216 1.87250 A33 1.92448 0.00002 0.00000 0.00331 0.00331 1.92779 A34 1.96319 -0.00001 0.00000 -0.00022 -0.00022 1.96297 A35 1.92115 0.00000 0.00000 -0.00454 -0.00454 1.91661 A36 1.88828 -0.00002 0.00000 -0.00245 -0.00245 1.88583 A37 1.87491 -0.00000 0.00000 0.00254 0.00254 1.87745 A38 1.88922 0.00000 0.00000 0.00151 0.00151 1.89073 A39 0.79003 -0.00001 0.00000 -0.00502 -0.00508 0.78495 A40 3.08751 -0.00020 0.00000 -0.09480 -0.09492 2.99259 A41 3.08323 -0.00006 0.00000 -0.04768 -0.04820 3.03503 D1 1.12739 0.00005 0.00000 0.04252 0.04267 1.17007 D2 -1.16195 0.00001 0.00000 0.00288 0.00279 -1.15915 D3 3.10532 -0.00004 0.00000 -0.03779 -0.03785 3.06748 D4 -0.98491 0.00004 0.00000 0.04055 0.04070 -0.94421 D5 3.00894 -0.00001 0.00000 0.00091 0.00082 3.00975 D6 0.99302 -0.00005 0.00000 -0.03976 -0.03982 0.95320 D7 -3.06228 0.00005 0.00000 0.03988 0.04003 -3.02224 D8 0.93157 0.00000 0.00000 0.00025 0.00015 0.93173 D9 -1.08434 -0.00004 0.00000 -0.04043 -0.04049 -1.12483 D10 -2.94271 -0.00002 0.00000 0.00355 0.00358 -2.93913 D11 0.91367 0.00001 0.00000 0.04089 0.04075 0.95442 D12 -1.14593 -0.00000 0.00000 0.02156 0.02163 -1.12430 D13 -0.65384 -0.00000 0.00000 0.03581 0.03573 -0.61812 D14 -3.08065 0.00002 0.00000 0.07315 0.07290 -3.00775 D15 1.14294 0.00001 0.00000 0.05382 0.05378 1.19672 D16 1.33280 -0.00001 0.00000 0.06125 0.06140 1.39420 D17 -1.09401 0.00001 0.00000 0.09859 0.09858 -0.99543 D18 3.12958 0.00000 0.00000 0.07926 0.07946 -3.07415 D19 -3.11900 -0.00002 0.00000 -0.37602 -0.37823 2.78595 D20 -0.96644 -0.00005 0.00000 -0.41954 -0.41580 -1.38223 D21 1.09063 -0.00005 0.00000 -0.40345 -0.40497 0.68565 D22 3.07949 -0.00002 0.00000 -0.02858 -0.02850 3.05099 D23 -1.06069 -0.00002 0.00000 -0.01584 -0.01579 -1.07648 D24 0.99406 -0.00002 0.00000 -0.03085 -0.03074 0.96332 D25 0.65050 0.00000 0.00000 0.00807 0.00803 0.65852 D26 2.79351 0.00000 0.00000 0.02081 0.02073 2.81424 D27 -1.43493 -0.00001 0.00000 0.00580 0.00578 -1.42914 D28 -1.06384 0.00000 0.00000 -0.00260 -0.00258 -1.06642 D29 1.07917 0.00000 0.00000 0.01014 0.01013 1.08929 D30 3.13392 -0.00000 0.00000 -0.00487 -0.00482 3.12909 D31 2.65084 -0.00006 0.00000 -0.00621 -0.00603 2.64481 D32 -1.58748 -0.00002 0.00000 -0.00098 -0.00084 -1.58832 D33 0.42081 0.00000 0.00000 -0.00209 -0.00208 0.41873 D34 0.70738 -0.00002 0.00000 -0.00501 -0.00501 0.70237 D35 -1.46797 0.00001 0.00000 -0.01819 -0.01815 -1.48612 D36 2.76529 -0.00003 0.00000 -0.03674 -0.03679 2.72850 D37 -0.61101 0.00001 0.00000 0.00382 0.00379 -0.60721 D38 2.32982 -0.00002 0.00000 0.01633 0.01628 2.34611 D39 -1.82518 -0.00005 0.00000 0.00282 0.00285 -1.82233 D40 0.29225 -0.00002 0.00000 0.01164 0.01165 0.30390 D41 1.06166 0.00003 0.00000 0.02600 0.02598 1.08764 D42 -3.11211 0.00002 0.00000 0.02505 0.02502 -3.08708 D43 -1.00384 0.00002 0.00000 0.02365 0.02363 -0.98021 D44 -3.04098 0.00001 0.00000 0.01065 0.01065 -3.03034 D45 -0.93157 -0.00000 0.00000 0.00969 0.00969 -0.92188 D46 1.17670 -0.00000 0.00000 0.00829 0.00830 1.18500 D47 -1.11487 0.00001 0.00000 0.02295 0.02297 -1.09190 D48 0.99454 -0.00000 0.00000 0.02199 0.02201 1.01655 D49 3.10282 -0.00000 0.00000 0.02059 0.02061 3.12343 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.852096 0.001800 NO RMS Displacement 0.260673 0.001200 NO Predicted change in Energy=-6.558467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407874 -0.190951 0.223314 2 1 0 0.593007 -0.040334 1.295479 3 1 0 1.356759 -0.043388 -0.304613 4 6 0 -0.687132 0.735697 -0.300348 5 6 0 -0.437505 2.157605 -0.340268 6 1 0 -1.324069 2.757769 -0.533842 7 6 0 0.785022 2.633283 -1.075865 8 1 0 0.844245 3.722532 -1.131048 9 1 0 1.710208 2.248769 -0.638117 10 1 0 0.680043 2.205097 -2.084007 11 1 0 -1.661664 0.492111 0.137049 12 1 0 0.117645 -1.238186 0.078286 13 1 0 -0.717633 0.512135 -1.527503 14 8 0 -0.501854 0.330976 -2.943644 15 6 0 -1.675243 0.714262 -3.550069 16 1 0 -1.498841 1.373583 -4.434451 17 6 0 -2.517942 -0.483307 -4.037990 18 1 0 -2.820335 -1.110652 -3.189464 19 1 0 -3.427919 -0.168122 -4.570329 20 1 0 -1.920133 -1.107765 -4.715573 21 1 0 -2.329738 1.331292 -2.879499 22 17 0 -0.158747 3.026892 1.688122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098407 0.000000 3 H 1.095839 1.773026 0.000000 4 C 1.527068 2.188068 2.187345 0.000000 5 C 2.558907 2.927210 2.839899 1.444206 0.000000 6 H 3.502551 3.853696 3.884053 2.132835 1.087963 7 C 3.131517 3.578878 2.843638 2.523786 1.503977 8 H 4.164140 4.484453 3.889450 3.457797 2.171915 9 H 2.896614 3.197957 2.343103 2.854945 2.170184 10 H 3.337492 4.058382 2.946162 2.685096 2.071665 11 H 2.181056 2.590173 3.097209 1.095612 2.121383 12 H 1.096343 1.772675 1.763394 2.165004 3.466234 13 H 2.196919 3.161048 2.471268 1.247725 2.048309 14 O 3.336110 4.393945 3.249473 2.680510 3.180924 15 C 4.404226 5.403120 4.505558 3.396691 3.730691 16 H 5.270493 6.261556 5.217070 4.261053 4.301565 17 C 5.177314 6.190325 5.398605 4.336796 4.997578 18 H 4.786882 5.736828 5.187440 4.038137 4.947454 19 H 6.139450 7.112797 6.411321 5.153789 5.678468 20 H 5.536494 6.602123 5.597096 4.940936 5.657218 21 H 4.408990 5.277712 4.702132 3.115270 3.272772 22 Cl 3.580676 3.182323 3.961612 3.079412 2.224350 6 7 8 9 10 6 H 0.000000 7 C 2.181182 0.000000 8 H 2.447245 1.092253 0.000000 9 H 3.078441 1.093363 1.779003 0.000000 10 H 2.593246 1.100324 1.799361 1.775879 0.000000 11 H 2.386896 3.470166 4.280569 3.880239 3.653903 12 H 4.291957 4.094597 5.157437 3.899788 4.104632 13 H 2.529427 2.638412 3.592115 3.114694 2.264799 14 O 3.517458 3.231914 4.074327 3.726473 2.376591 15 C 3.660174 3.982114 4.609682 4.721806 3.149492 16 H 4.142616 4.252408 4.681889 5.047385 3.311123 17 C 4.920261 5.421890 6.119126 6.074589 4.612231 18 H 4.925020 5.610967 6.405145 6.190388 4.946602 19 H 5.411124 6.148823 6.724376 6.906809 5.356241 20 H 5.725777 5.878841 6.619847 6.408692 4.965995 21 H 2.923751 3.827533 4.341576 4.710279 3.233439 22 Cl 2.523395 2.947075 3.072072 3.083806 3.950680 11 12 13 14 15 11 H 0.000000 12 H 2.482604 0.000000 13 H 1.913722 2.517910 0.000000 14 O 3.295723 3.460940 1.443895 0.000000 15 C 3.693830 4.493491 2.246920 1.375318 0.000000 16 H 4.658553 5.458860 3.130931 2.074492 1.117118 17 C 4.372140 4.945694 3.245699 2.434186 1.543497 18 H 3.870021 4.396155 3.133195 2.741180 2.184395 19 H 5.070994 5.943541 4.131246 3.384828 2.211652 20 H 5.116088 5.210626 3.772780 2.687233 2.176729 21 H 3.201580 4.619566 2.257830 2.084683 1.121942 22 Cl 3.330120 4.567150 4.120267 5.370190 5.923400 16 17 18 19 20 16 H 0.000000 17 C 2.154946 0.000000 18 H 3.076973 1.097724 0.000000 19 H 2.473188 1.100356 1.778850 0.000000 20 H 2.532509 1.098382 1.771830 1.782538 0.000000 21 H 1.763534 2.161085 2.509950 2.512598 3.080250 22 Cl 6.481912 7.118684 6.927782 7.750085 7.823374 21 22 21 H 0.000000 22 Cl 5.333988 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 0.636545 2.003852 0.481460 2 1 0 1.656425 2.353001 0.270657 3 1 0 0.568718 1.795928 1.555253 4 6 0 0.267404 0.784698 -0.360760 5 6 0 0.956663 -0.461946 -0.122999 6 1 0 0.781761 -1.217406 -0.886120 7 6 0 0.952133 -1.008099 1.278301 8 1 0 1.417244 -1.994059 1.345915 9 1 0 1.440079 -0.335465 1.988875 10 1 0 -0.114082 -1.069993 1.543008 11 1 0 0.208269 1.035903 -1.425543 12 1 0 -0.050454 2.831477 0.269243 13 1 0 -0.864733 0.458951 0.050303 14 8 0 -2.055871 0.053538 0.758586 15 6 0 -2.764518 -0.728154 -0.123615 16 1 0 -3.146087 -1.663998 0.352362 17 6 0 -3.982338 0.002215 -0.728476 18 1 0 -3.656654 0.874723 -1.309559 19 1 0 -4.575441 -0.646319 -1.390606 20 1 0 -4.636255 0.364955 0.076046 21 1 0 -2.138009 -1.096062 -0.978532 22 17 0 3.127110 -0.333843 -0.592556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7931113 0.5826824 0.5565170 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 447.0589547935 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= 4.30D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.985415 -0.170078 -0.000906 -0.005483 Ang= -19.60 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= 8895852. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1279 266. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 525. Iteration 1 A^-1*A deviation from orthogonality is 6.45D-15 for 1466 1410. Error on total polarization charges = 0.01142 SCF Done: E(RB3LYP) = -772.562431108 A.U. after 13 cycles NFock= 13 Conv=0.30D-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=79364593. 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= 2.02D+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= 2.58D+01 1.26D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 5.76D-01 1.25D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.08D-03 3.50D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.12D-07 1.01D-04. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.24D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.28D-13 6.82D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.60D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 130.58 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 -0.000145418 -0.000331592 0.000258063 2 1 0.000067318 0.000166332 -0.000109156 3 1 0.000045862 -0.000029724 0.000100188 4 6 -0.000178219 -0.000793576 0.001157755 5 6 0.000096769 0.000310158 -0.000601967 6 1 0.000074925 0.000006565 0.000316731 7 6 0.000392210 0.001001313 0.000496276 8 1 -0.000144226 0.000171568 0.000222860 9 1 0.000008092 0.000185512 0.000194757 10 1 0.000777051 0.000846803 -0.000384564 11 1 -0.000127015 0.000513326 -0.000098469 12 1 0.000108421 -0.000066132 -0.000027023 13 1 0.000604562 0.000297593 -0.000300845 14 8 -0.000970315 -0.002263371 -0.001574369 15 6 0.000012698 -0.000483113 -0.000225485 16 1 0.000025961 0.000053213 0.000009843 17 6 -0.000243996 0.001024654 0.000018075 18 1 0.000187123 -0.000317029 0.000223873 19 1 0.000161751 -0.000031248 0.000016261 20 1 -0.000353956 0.000254316 0.000175634 21 1 -0.000004472 -0.000425115 -0.000267573 22 17 -0.000395126 -0.000090451 0.000399136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263371 RMS 0.000517509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007295119 RMS 0.001163351 Search for a saddle point. Step number 12 out of a maximum of 122 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 --- -0.03097 0.00039 0.00163 0.00311 0.00320 Eigenvalues --- 0.00346 0.00902 0.01234 0.01669 0.02309 Eigenvalues --- 0.03122 0.03610 0.03850 0.04330 0.04532 Eigenvalues --- 0.04607 0.04653 0.04752 0.04951 0.05315 Eigenvalues --- 0.05449 0.05863 0.06362 0.07300 0.07576 Eigenvalues --- 0.08366 0.08787 0.10273 0.10585 0.10839 Eigenvalues --- 0.11818 0.12196 0.12322 0.12346 0.13057 Eigenvalues --- 0.13942 0.15551 0.16212 0.16291 0.16866 Eigenvalues --- 0.21203 0.23638 0.25965 0.26793 0.27159 Eigenvalues --- 0.27836 0.29803 0.31749 0.32994 0.33092 Eigenvalues --- 0.33095 0.33196 0.33582 0.33622 0.33945 Eigenvalues --- 0.34525 0.34753 0.35625 0.39685 0.42021 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.67694 0.49955 0.35275 -0.12369 -0.12160 A40 A25 A18 D13 D36 1 0.10649 0.09745 -0.09119 0.08282 0.07005 RFO step: Lambda0=1.246142047D-05 Lambda=-1.33901841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13456038 RMS(Int)= 0.00667538 Iteration 2 RMS(Cart)= 0.01370581 RMS(Int)= 0.00010718 Iteration 3 RMS(Cart)= 0.00008997 RMS(Int)= 0.00010104 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07569 -0.00007 0.00000 -0.00083 -0.00083 2.07486 R2 2.07084 -0.00001 0.00000 0.00074 0.00074 2.07158 R3 2.88574 0.00029 0.00000 0.00066 0.00066 2.88640 R4 2.07179 0.00004 0.00000 -0.00003 -0.00003 2.07176 R5 2.72915 0.00244 0.00000 0.00350 0.00350 2.73265 R6 2.07041 -0.00004 0.00000 0.00012 0.00012 2.07052 R7 2.35786 0.00221 0.00000 -0.01386 -0.01387 2.34399 R8 2.05595 -0.00012 0.00000 -0.00100 -0.00100 2.05495 R9 2.84210 0.00184 0.00000 0.00169 0.00167 2.84377 R10 4.20341 0.00031 0.00000 0.00462 0.00460 4.20801 R11 2.06406 -0.00016 0.00000 0.00026 0.00024 2.06430 R12 2.06616 0.00003 0.00000 -0.00029 -0.00029 2.06586 R13 2.07931 -0.00004 0.00000 0.00004 0.00003 2.07935 R14 5.80538 -0.00015 0.00000 -0.00881 -0.00878 5.79659 R15 2.72857 0.00166 0.00000 0.03258 0.03258 2.76115 R16 2.59898 0.00028 0.00000 -0.00478 -0.00478 2.59420 R17 2.11105 0.00003 0.00000 0.00101 0.00101 2.11206 R18 2.91679 -0.00073 0.00000 -0.00311 -0.00311 2.91367 R19 2.12016 -0.00039 0.00000 0.00205 0.00205 2.12221 R20 2.07440 0.00030 0.00000 0.00136 0.00136 2.07576 R21 2.07937 -0.00014 0.00000 -0.00056 -0.00056 2.07881 R22 2.07564 -0.00046 0.00000 -0.00068 -0.00068 2.07496 A1 1.88161 -0.00008 0.00000 0.00001 0.00001 1.88162 A2 1.95237 -0.00015 0.00000 -0.00390 -0.00390 1.94847 A3 1.88044 0.00005 0.00000 0.00215 0.00215 1.88259 A4 1.95410 0.00011 0.00000 0.00053 0.00053 1.95463 A5 1.86933 -0.00011 0.00000 -0.00034 -0.00034 1.86899 A6 1.92245 0.00017 0.00000 0.00173 0.00173 1.92418 A7 2.07485 -0.00068 0.00000 -0.00202 -0.00251 2.07234 A8 1.94551 0.00133 0.00000 0.00212 0.00216 1.94767 A9 1.81942 -0.00094 0.00000 0.01079 0.01075 1.83016 A10 1.96457 -0.00151 0.00000 -0.01242 -0.01220 1.95237 A11 1.72485 0.00335 0.00000 0.02124 0.02127 1.74612 A12 1.90823 -0.00146 0.00000 -0.01738 -0.01732 1.89091 A13 1.99017 -0.00123 0.00000 -0.00014 -0.00025 1.98992 A14 2.05490 0.00329 0.00000 0.01259 0.01253 2.06743 A15 1.96192 -0.00187 0.00000 -0.01273 -0.01265 1.94927 A16 1.98329 -0.00071 0.00000 0.00175 0.00169 1.98498 A17 1.61960 0.00033 0.00000 -0.00173 -0.00174 1.61786 A18 1.79316 -0.00069 0.00000 -0.00567 -0.00566 1.78751 A19 1.96513 0.00009 0.00000 -0.00545 -0.00548 1.95966 A20 1.96144 -0.00002 0.00000 -0.00229 -0.00232 1.95912 A21 1.82089 0.00103 0.00000 0.01767 0.01768 1.83857 A22 1.90187 -0.00030 0.00000 -0.00143 -0.00146 1.90041 A23 1.92512 -0.00059 0.00000 -0.00724 -0.00721 1.91792 A24 1.88673 -0.00019 0.00000 -0.00072 -0.00075 1.88598 A25 1.27669 0.00011 0.00000 0.00073 0.00070 1.27740 A26 1.84418 -0.00177 0.00000 -0.03078 -0.03078 1.81341 A27 1.95933 -0.00031 0.00000 0.00198 0.00197 1.96130 A28 1.97030 0.00125 0.00000 0.00324 0.00324 1.97354 A29 1.96865 -0.00029 0.00000 -0.00155 -0.00154 1.96710 A30 1.86908 -0.00007 0.00000 0.00210 0.00209 1.87117 A31 1.81388 0.00017 0.00000 -0.00211 -0.00211 1.81177 A32 1.87250 -0.00085 0.00000 -0.00414 -0.00414 1.86836 A33 1.92779 -0.00005 0.00000 -0.00092 -0.00093 1.92686 A34 1.96297 -0.00003 0.00000 0.00266 0.00266 1.96562 A35 1.91661 0.00013 0.00000 -0.00138 -0.00138 1.91523 A36 1.88583 0.00013 0.00000 0.00294 0.00294 1.88877 A37 1.87745 -0.00008 0.00000 -0.00315 -0.00316 1.87429 A38 1.89073 -0.00010 0.00000 -0.00033 -0.00033 1.89040 A39 0.78495 0.00041 0.00000 0.00011 0.00009 0.78504 A40 2.99259 0.00730 0.00000 0.03870 0.03862 3.03121 A41 3.03503 0.00179 0.00000 0.03996 0.03989 3.07491 D1 1.17007 -0.00167 0.00000 -0.01779 -0.01778 1.15229 D2 -1.15915 -0.00010 0.00000 0.00135 0.00137 -1.15778 D3 3.06748 0.00151 0.00000 0.01461 0.01458 3.08205 D4 -0.94421 -0.00154 0.00000 -0.01540 -0.01539 -0.95960 D5 3.00975 0.00003 0.00000 0.00374 0.00376 3.01351 D6 0.95320 0.00164 0.00000 0.01701 0.01697 0.97017 D7 -3.02224 -0.00158 0.00000 -0.01647 -0.01645 -3.03869 D8 0.93173 -0.00001 0.00000 0.00267 0.00269 0.93442 D9 -1.12483 0.00160 0.00000 0.01594 0.01590 -1.10893 D10 -2.93913 0.00070 0.00000 0.00985 0.00983 -2.92930 D11 0.95442 -0.00058 0.00000 -0.00818 -0.00823 0.94619 D12 -1.12430 -0.00061 0.00000 0.00051 0.00053 -1.12377 D13 -0.61812 0.00034 0.00000 -0.00318 -0.00317 -0.62128 D14 -3.00775 -0.00094 0.00000 -0.02120 -0.02123 -3.02898 D15 1.19672 -0.00097 0.00000 -0.01252 -0.01247 1.18425 D16 1.39420 -0.00010 0.00000 -0.01630 -0.01629 1.37791 D17 -0.99543 -0.00138 0.00000 -0.03433 -0.03436 -1.02978 D18 -3.07415 -0.00141 0.00000 -0.02564 -0.02559 -3.09974 D19 2.78595 -0.00027 0.00000 0.19415 0.19359 2.97954 D20 -1.38223 0.00087 0.00000 0.20868 0.20935 -1.17288 D21 0.68565 0.00085 0.00000 0.19552 0.19540 0.88106 D22 3.05099 0.00092 0.00000 0.00441 0.00444 3.05543 D23 -1.07648 0.00058 0.00000 -0.00345 -0.00343 -1.07991 D24 0.96332 0.00094 0.00000 0.00501 0.00504 0.96837 D25 0.65852 -0.00013 0.00000 -0.01274 -0.01276 0.64577 D26 2.81424 -0.00048 0.00000 -0.02060 -0.02063 2.79361 D27 -1.42914 -0.00011 0.00000 -0.01214 -0.01215 -1.44129 D28 -1.06642 0.00003 0.00000 -0.00859 -0.00858 -1.07500 D29 1.08929 -0.00031 0.00000 -0.01645 -0.01645 1.07284 D30 3.12909 0.00005 0.00000 -0.00800 -0.00797 3.12112 D31 2.64481 0.00224 0.00000 0.00780 0.00785 2.65266 D32 -1.58832 0.00053 0.00000 0.00336 0.00340 -1.58492 D33 0.41873 -0.00023 0.00000 0.00380 0.00380 0.42253 D34 0.70237 0.00017 0.00000 0.00713 0.00711 0.70948 D35 -1.48612 0.00036 0.00000 0.01509 0.01509 -1.47103 D36 2.72850 0.00113 0.00000 0.02112 0.02111 2.74961 D37 -0.60721 -0.00023 0.00000 -0.00700 -0.00701 -0.61422 D38 2.34611 -0.00008 0.00000 0.00453 0.00453 2.35064 D39 -1.82233 0.00052 0.00000 0.01113 0.01113 -1.81120 D40 0.30390 0.00011 0.00000 0.00693 0.00693 0.31083 D41 1.08764 -0.00031 0.00000 -0.01809 -0.01809 1.06955 D42 -3.08708 -0.00020 0.00000 -0.01317 -0.01317 -3.10025 D43 -0.98021 -0.00025 0.00000 -0.01278 -0.01279 -0.99299 D44 -3.03034 0.00007 0.00000 -0.01194 -0.01193 -3.04227 D45 -0.92188 0.00018 0.00000 -0.00702 -0.00701 -0.92889 D46 1.18500 0.00012 0.00000 -0.00663 -0.00663 1.17837 D47 -1.09190 -0.00015 0.00000 -0.01526 -0.01526 -1.10717 D48 1.01655 -0.00004 0.00000 -0.01034 -0.01034 1.00621 D49 3.12343 -0.00009 0.00000 -0.00996 -0.00996 3.11347 Item Value Threshold Converged? Maximum Force 0.007295 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.456255 0.001800 NO RMS Displacement 0.138653 0.001200 NO Predicted change in Energy=-7.533101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483646 -0.178427 0.259572 2 1 0 0.613915 0.028148 1.330035 3 1 0 1.442332 0.010366 -0.237419 4 6 0 -0.646208 0.655303 -0.341540 5 6 0 -0.490369 2.091341 -0.409301 6 1 0 -1.406394 2.624948 -0.651526 7 6 0 0.732380 2.648713 -1.086670 8 1 0 0.706367 3.738518 -1.156987 9 1 0 1.656351 2.348421 -0.585465 10 1 0 0.732739 2.208444 -2.095093 11 1 0 -1.620833 0.369616 0.069542 12 1 0 0.267575 -1.247359 0.147183 13 1 0 -0.636561 0.379323 -1.550797 14 8 0 -0.453319 0.130188 -2.978830 15 6 0 -1.570566 0.681083 -3.555741 16 1 0 -1.325391 1.294027 -4.457591 17 6 0 -2.609066 -0.372967 -3.989097 18 1 0 -2.963936 -0.941304 -3.118673 19 1 0 -3.482197 0.073318 -4.487694 20 1 0 -2.144902 -1.088176 -4.680963 21 1 0 -2.098056 1.403090 -2.876296 22 17 0 -0.371459 3.002683 1.618970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097969 0.000000 3 H 1.096230 1.772993 0.000000 4 C 1.527420 2.185268 2.188329 0.000000 5 C 2.558894 2.915733 2.845229 1.446057 0.000000 6 H 3.501608 3.840781 3.888799 2.133888 1.087433 7 C 3.141171 3.566771 2.861141 2.535627 1.504861 8 H 4.171175 4.467737 3.909778 3.464192 2.168964 9 H 2.911062 3.184254 2.373487 2.868436 2.169223 10 H 3.362090 4.061935 2.964122 2.718215 2.086049 11 H 2.182956 2.588348 3.099398 1.095673 2.114610 12 H 1.096327 1.773699 1.763475 2.166558 3.468583 13 H 2.200769 3.160096 2.486541 1.240388 2.062859 14 O 3.385320 4.440239 3.335143 2.695969 3.232641 15 C 4.417596 5.391576 4.531961 3.344576 3.613271 16 H 5.262353 6.233777 5.207487 4.220324 4.209705 17 C 5.258698 6.232308 5.534966 4.267883 4.834938 18 H 4.886751 5.790670 5.349999 3.953920 4.759848 19 H 6.190946 7.115205 6.505365 5.056890 5.445800 20 H 5.669726 6.707410 5.815507 4.910845 5.576190 21 H 4.358905 5.190229 4.630086 3.015301 3.023973 22 Cl 3.563514 3.146793 3.961058 3.070713 2.226785 6 7 8 9 10 6 H 0.000000 7 C 2.182720 0.000000 8 H 2.441165 1.092381 0.000000 9 H 3.075912 1.093208 1.778054 0.000000 10 H 2.614049 1.100343 1.794955 1.775283 0.000000 11 H 2.377487 3.474006 4.274311 3.883895 3.688663 12 H 4.293585 4.113126 5.172269 3.923659 4.145691 13 H 2.538536 2.690640 3.639056 3.172799 2.348813 14 O 3.542389 3.365875 4.205238 3.885802 2.550857 15 C 3.498575 3.907868 4.504036 4.692072 3.125946 16 H 4.032871 4.175249 4.582309 4.999589 3.263963 17 C 4.644706 5.359094 5.993100 6.097905 4.628023 18 H 4.607700 5.538953 6.262592 6.211801 4.963268 19 H 5.053312 5.996856 6.486244 6.841649 5.296130 20 H 5.528928 5.929758 6.621564 6.559941 5.082838 21 H 2.630767 3.572913 4.034233 4.498570 3.045042 22 Cl 2.523673 2.943508 3.067426 3.065877 3.955292 11 12 13 14 15 11 H 0.000000 12 H 2.487313 0.000000 13 H 1.895886 2.519264 0.000000 14 O 3.273070 3.491315 1.461138 0.000000 15 C 3.638985 4.561721 2.232313 1.372790 0.000000 16 H 4.629984 5.495464 3.124199 2.074070 1.117652 17 C 4.242710 5.113554 3.225217 2.433321 1.541850 18 H 3.699614 4.604579 3.101445 2.733285 2.182807 19 H 4.931619 6.106313 4.100810 3.384377 2.211843 20 H 4.996709 5.399665 3.771814 2.691305 2.173997 21 H 3.158128 4.665031 2.222839 2.082295 1.123025 22 Cl 3.300713 4.542838 4.123072 5.421964 5.797009 16 17 18 19 20 16 H 0.000000 17 C 2.155499 0.000000 18 H 3.078025 1.098444 0.000000 19 H 2.478478 1.100057 1.781087 0.000000 20 H 2.529107 1.098021 1.770067 1.781790 0.000000 21 H 1.763350 2.157275 2.510911 2.506141 3.076592 22 Cl 6.383893 6.917537 6.687393 7.453134 7.718120 21 22 21 H 0.000000 22 Cl 5.074175 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 0.724329 2.080922 0.240092 2 1 0 1.755390 2.327933 -0.045275 3 1 0 0.681761 2.032560 1.334427 4 6 0 0.256774 0.779529 -0.408582 5 6 0 0.897042 -0.458508 -0.023352 6 1 0 0.659226 -1.299670 -0.670191 7 6 0 0.949586 -0.814137 1.437940 8 1 0 1.376135 -1.805334 1.607885 9 1 0 1.512749 -0.081636 2.022229 10 1 0 -0.095838 -0.792742 1.780555 11 1 0 0.178580 0.876938 -1.497112 12 1 0 0.080936 2.912365 -0.070847 13 1 0 -0.879997 0.586637 0.048697 14 8 0 -2.135867 0.344751 0.755242 15 6 0 -2.707364 -0.695424 0.065329 16 1 0 -3.112727 -1.484839 0.744776 17 6 0 -3.861281 -0.248815 -0.854626 18 1 0 -3.495161 0.455947 -1.613471 19 1 0 -4.340832 -1.092868 -1.372053 20 1 0 -4.625729 0.272965 -0.263852 21 1 0 -1.969351 -1.247345 -0.576469 22 17 0 3.047487 -0.487077 -0.600708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6063810 0.5986734 0.5721319 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 447.7566902245 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996619 0.082060 0.000600 0.003928 Ang= 9.43 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= 8906187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 269. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1341 252. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 269. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1487 792. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -772.563295423 A.U. after 11 cycles NFock= 11 Conv=0.23D-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=79364593. 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= 2.10D+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= 2.76D+01 1.30D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.09D-01 1.26D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.16D-03 3.99D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.37D-07 1.02D-04. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.32D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.53D-13 7.68D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.77D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 131.19 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 -0.000046906 -0.000116661 0.000306652 2 1 0.000232799 -0.000061106 0.000073176 3 1 -0.000143387 0.000088016 0.000153312 4 6 0.000363926 -0.000012266 -0.000293569 5 6 -0.000170603 0.000128548 -0.000282347 6 1 0.000100238 0.000063337 0.000143717 7 6 0.000029199 0.000194942 0.000258801 8 1 -0.000017590 0.000011458 -0.000042688 9 1 0.000012927 -0.000026128 -0.000045774 10 1 0.000235704 0.000642139 0.000172512 11 1 -0.000003564 -0.000193641 0.000008161 12 1 0.000009922 0.000005277 0.000029016 13 1 0.000059664 0.000206980 0.000046373 14 8 0.000041426 -0.000963495 -0.000672711 15 6 0.000101232 -0.000068304 0.000043454 16 1 -0.000063861 0.000055973 -0.000036158 17 6 -0.000131646 -0.000214888 -0.000047233 18 1 0.000043172 0.000132693 -0.000026346 19 1 -0.000027562 0.000043068 0.000025098 20 1 -0.000294783 -0.000041190 -0.000121533 21 1 -0.000050473 -0.000066285 -0.000103583 22 17 -0.000279833 0.000191534 0.000411671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963495 RMS 0.000220266 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003495267 RMS 0.000532809 Search for a saddle point. Step number 13 out of a maximum of 122 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 --- -0.02887 0.00002 0.00126 0.00254 0.00321 Eigenvalues --- 0.00457 0.00952 0.01300 0.01666 0.02364 Eigenvalues --- 0.03057 0.03475 0.03775 0.04360 0.04512 Eigenvalues --- 0.04581 0.04665 0.04754 0.04966 0.05331 Eigenvalues --- 0.05544 0.05848 0.06054 0.06299 0.07551 Eigenvalues --- 0.08508 0.09434 0.09696 0.10410 0.10754 Eigenvalues --- 0.11080 0.12149 0.12292 0.12320 0.13031 Eigenvalues --- 0.13776 0.15362 0.15593 0.16341 0.16886 Eigenvalues --- 0.19726 0.23433 0.25991 0.26635 0.27065 Eigenvalues --- 0.27763 0.29659 0.31678 0.32986 0.33090 Eigenvalues --- 0.33095 0.33185 0.33509 0.33600 0.33926 Eigenvalues --- 0.34486 0.34811 0.35748 0.38602 0.42212 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.67146 0.51435 0.32865 -0.12184 -0.11896 A40 A25 D13 A18 A17 1 0.10273 0.10073 0.09283 -0.09010 -0.07120 RFO step: Lambda0=1.487160489D-06 Lambda=-4.81206150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08594519 RMS(Int)= 0.00308573 Iteration 2 RMS(Cart)= 0.00578346 RMS(Int)= 0.00006357 Iteration 3 RMS(Cart)= 0.00002740 RMS(Int)= 0.00006240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 0.00008 0.00000 -0.00035 -0.00035 2.07451 R2 2.07158 -0.00019 0.00000 -0.00035 -0.00035 2.07123 R3 2.88640 0.00030 0.00000 0.00170 0.00170 2.88810 R4 2.07176 0.00000 0.00000 -0.00024 -0.00024 2.07152 R5 2.73265 0.00109 0.00000 0.00257 0.00257 2.73522 R6 2.07052 0.00006 0.00000 0.00061 0.00061 2.07113 R7 2.34399 0.00101 0.00000 -0.01572 -0.01573 2.32827 R8 2.05495 -0.00010 0.00000 -0.00101 -0.00101 2.05394 R9 2.84377 0.00055 0.00000 0.00013 0.00012 2.84390 R10 4.20801 0.00039 0.00000 0.01280 0.01281 4.22083 R11 2.06430 -0.00010 0.00000 -0.00030 -0.00029 2.06402 R12 2.06586 0.00002 0.00000 -0.00020 -0.00020 2.06566 R13 2.07935 -0.00040 0.00000 -0.00104 -0.00104 2.07831 R14 5.79659 0.00001 0.00000 -0.01711 -0.01712 5.77947 R15 2.76115 0.00100 0.00000 0.03261 0.03261 2.79376 R16 2.59420 0.00051 0.00000 -0.00340 -0.00340 2.59080 R17 2.11206 0.00005 0.00000 0.00184 0.00184 2.11390 R18 2.91367 0.00037 0.00000 0.00188 0.00188 2.91555 R19 2.12221 -0.00007 0.00000 0.00194 0.00194 2.12415 R20 2.07576 -0.00010 0.00000 -0.00068 -0.00068 2.07508 R21 2.07881 0.00005 0.00000 0.00032 0.00032 2.07912 R22 2.07496 -0.00005 0.00000 0.00048 0.00048 2.07544 A1 1.88162 -0.00016 0.00000 -0.00067 -0.00067 1.88095 A2 1.94847 0.00031 0.00000 0.00013 0.00013 1.94859 A3 1.88259 -0.00010 0.00000 0.00103 0.00103 1.88362 A4 1.95463 -0.00009 0.00000 -0.00134 -0.00135 1.95328 A5 1.86899 0.00006 0.00000 0.00117 0.00117 1.87016 A6 1.92418 -0.00002 0.00000 -0.00019 -0.00019 1.92399 A7 2.07234 -0.00051 0.00000 -0.00394 -0.00422 2.06812 A8 1.94767 0.00037 0.00000 -0.00299 -0.00301 1.94466 A9 1.83016 -0.00018 0.00000 0.00760 0.00756 1.83773 A10 1.95237 -0.00034 0.00000 -0.00409 -0.00394 1.94842 A11 1.74612 0.00148 0.00000 0.02155 0.02159 1.76771 A12 1.89091 -0.00076 0.00000 -0.01625 -0.01623 1.87469 A13 1.98992 -0.00030 0.00000 0.00484 0.00478 1.99470 A14 2.06743 0.00100 0.00000 0.00445 0.00441 2.07185 A15 1.94927 -0.00051 0.00000 -0.00773 -0.00771 1.94155 A16 1.98498 -0.00023 0.00000 0.00230 0.00224 1.98722 A17 1.61786 -0.00001 0.00000 -0.00522 -0.00520 1.61266 A18 1.78751 -0.00025 0.00000 -0.00341 -0.00341 1.78410 A19 1.95966 0.00008 0.00000 -0.00040 -0.00039 1.95926 A20 1.95912 0.00001 0.00000 -0.00059 -0.00062 1.95850 A21 1.83857 0.00042 0.00000 0.01199 0.01201 1.85058 A22 1.90041 -0.00008 0.00000 0.00050 0.00050 1.90092 A23 1.91792 -0.00033 0.00000 -0.00789 -0.00791 1.91001 A24 1.88598 -0.00010 0.00000 -0.00380 -0.00382 1.88216 A25 1.27740 0.00008 0.00000 0.00973 0.00973 1.28713 A26 1.81341 -0.00079 0.00000 -0.00957 -0.00957 1.80383 A27 1.96130 -0.00024 0.00000 0.00233 0.00232 1.96361 A28 1.97354 0.00103 0.00000 0.00708 0.00707 1.98061 A29 1.96710 -0.00028 0.00000 -0.00038 -0.00037 1.96673 A30 1.87117 -0.00015 0.00000 -0.00176 -0.00178 1.86939 A31 1.81177 0.00007 0.00000 -0.00340 -0.00341 1.80835 A32 1.86836 -0.00054 0.00000 -0.00508 -0.00508 1.86328 A33 1.92686 -0.00017 0.00000 -0.00050 -0.00051 1.92636 A34 1.96562 -0.00018 0.00000 -0.00368 -0.00368 1.96194 A35 1.91523 0.00052 0.00000 0.00502 0.00502 1.92024 A36 1.88877 0.00005 0.00000 -0.00094 -0.00095 1.88782 A37 1.87429 -0.00005 0.00000 0.00099 0.00099 1.87528 A38 1.89040 -0.00017 0.00000 -0.00076 -0.00075 1.88964 A39 0.78504 0.00012 0.00000 0.00257 0.00255 0.78758 A40 3.03121 0.00350 0.00000 0.03371 0.03368 3.06489 A41 3.07491 0.00086 0.00000 0.00857 0.00850 3.08341 D1 1.15229 -0.00074 0.00000 -0.01729 -0.01726 1.13503 D2 -1.15778 -0.00010 0.00000 -0.00363 -0.00365 -1.16143 D3 3.08205 0.00072 0.00000 0.01274 0.01273 3.09478 D4 -0.95960 -0.00068 0.00000 -0.01557 -0.01554 -0.97514 D5 3.01351 -0.00004 0.00000 -0.00190 -0.00192 3.01159 D6 0.97017 0.00078 0.00000 0.01446 0.01445 0.98462 D7 -3.03869 -0.00068 0.00000 -0.01604 -0.01601 -3.05470 D8 0.93442 -0.00004 0.00000 -0.00237 -0.00239 0.93202 D9 -1.10893 0.00078 0.00000 0.01399 0.01398 -1.09495 D10 -2.92930 0.00035 0.00000 0.00653 0.00654 -2.92276 D11 0.94619 -0.00013 0.00000 -0.00933 -0.00935 0.93684 D12 -1.12377 -0.00010 0.00000 -0.00157 -0.00157 -1.12534 D13 -0.62128 0.00002 0.00000 -0.00669 -0.00670 -0.62798 D14 -3.02898 -0.00046 0.00000 -0.02255 -0.02259 -3.05157 D15 1.18425 -0.00043 0.00000 -0.01479 -0.01481 1.16944 D16 1.37791 -0.00021 0.00000 -0.01554 -0.01550 1.36241 D17 -1.02978 -0.00068 0.00000 -0.03140 -0.03139 -1.06117 D18 -3.09974 -0.00066 0.00000 -0.02364 -0.02361 -3.12336 D19 2.97954 -0.00021 0.00000 0.13447 0.13422 3.11376 D20 -1.17288 0.00035 0.00000 0.14643 0.14687 -1.02601 D21 0.88106 0.00055 0.00000 0.14836 0.14816 1.02921 D22 3.05543 0.00032 0.00000 0.02367 0.02367 3.07910 D23 -1.07991 0.00028 0.00000 0.02358 0.02358 -1.05634 D24 0.96837 0.00041 0.00000 0.02594 0.02594 0.99430 D25 0.64577 -0.00013 0.00000 0.00685 0.00684 0.65261 D26 2.79361 -0.00017 0.00000 0.00675 0.00674 2.80035 D27 -1.44129 -0.00003 0.00000 0.00911 0.00910 -1.43219 D28 -1.07500 0.00007 0.00000 0.01371 0.01370 -1.06130 D29 1.07284 0.00004 0.00000 0.01362 0.01360 1.08645 D30 3.12112 0.00017 0.00000 0.01598 0.01597 3.13709 D31 2.65266 0.00064 0.00000 -0.00453 -0.00454 2.64812 D32 -1.58492 0.00018 0.00000 -0.00362 -0.00362 -1.58854 D33 0.42253 -0.00011 0.00000 -0.00315 -0.00318 0.41935 D34 0.70948 0.00007 0.00000 -0.00310 -0.00315 0.70633 D35 -1.47103 0.00006 0.00000 -0.00242 -0.00245 -1.47348 D36 2.74961 0.00042 0.00000 0.00647 0.00643 2.75604 D37 -0.61422 -0.00002 0.00000 0.00635 0.00634 -0.60788 D38 2.35064 0.00002 0.00000 -0.02427 -0.02428 2.32636 D39 -1.81120 0.00042 0.00000 -0.01957 -0.01956 -1.83076 D40 0.31083 0.00028 0.00000 -0.02125 -0.02124 0.28958 D41 1.06955 -0.00002 0.00000 -0.00297 -0.00298 1.06658 D42 -3.10025 -0.00020 0.00000 -0.00706 -0.00706 -3.10731 D43 -0.99299 -0.00018 0.00000 -0.00697 -0.00697 -0.99997 D44 -3.04227 0.00025 0.00000 0.00343 0.00343 -3.03884 D45 -0.92889 0.00007 0.00000 -0.00065 -0.00066 -0.92955 D46 1.17837 0.00009 0.00000 -0.00056 -0.00057 1.17780 D47 -1.10717 0.00003 0.00000 -0.00350 -0.00349 -1.11066 D48 1.00621 -0.00015 0.00000 -0.00759 -0.00758 0.99863 D49 3.11347 -0.00013 0.00000 -0.00750 -0.00749 3.10598 Item Value Threshold Converged? Maximum Force 0.003495 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.305660 0.001800 NO RMS Displacement 0.085847 0.001200 NO Predicted change in Energy=-2.577859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537080 -0.159617 0.278512 2 1 0 0.651333 0.080130 1.343685 3 1 0 1.491250 0.054054 -0.216689 4 6 0 -0.619265 0.615006 -0.352820 5 6 0 -0.520747 2.056667 -0.436023 6 1 0 -1.452159 2.554326 -0.693237 7 6 0 0.693052 2.661860 -1.088124 8 1 0 0.629976 3.750514 -1.149940 9 1 0 1.617973 2.389182 -0.573306 10 1 0 0.735085 2.239532 -2.102728 11 1 0 -1.584662 0.299004 0.058708 12 1 0 0.362590 -1.238408 0.192355 13 1 0 -0.606800 0.303356 -1.544754 14 8 0 -0.457920 -0.023106 -2.978946 15 6 0 -1.510323 0.632627 -3.563823 16 1 0 -1.205024 1.205094 -4.475084 17 6 0 -2.662840 -0.304245 -3.981365 18 1 0 -3.075309 -0.817885 -3.102825 19 1 0 -3.482301 0.235066 -4.479482 20 1 0 -2.290250 -1.075438 -4.668856 21 1 0 -1.957155 1.418109 -2.895358 22 17 0 -0.477537 2.983473 1.595720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097782 0.000000 3 H 1.096047 1.772261 0.000000 4 C 1.528318 2.186010 2.188029 0.000000 5 C 2.557630 2.906515 2.847227 1.447417 0.000000 6 H 3.502408 3.833455 3.891288 2.137887 1.086901 7 C 3.138910 3.546938 2.863071 2.540169 1.504926 8 H 4.163920 4.437380 3.908526 3.468056 2.168631 9 H 2.896601 3.152930 2.365599 2.863834 2.168763 10 H 3.386063 4.067898 2.984165 2.745091 2.094865 11 H 2.181843 2.588194 3.097915 1.095995 2.113304 12 H 1.096203 1.774113 1.763987 2.167118 3.468813 13 H 2.201614 3.158450 2.495541 1.232066 2.076243 14 O 3.408767 4.463882 3.381610 2.707352 3.285706 15 C 4.425274 5.390886 4.532935 3.332392 3.576351 16 H 5.243476 6.210449 5.169982 4.205279 4.184188 17 C 5.329818 6.283919 5.617618 4.264687 4.767800 18 H 4.991605 5.870754 5.472068 3.955737 4.679815 19 H 6.240970 7.142844 6.552892 5.036931 5.332785 20 H 5.771393 6.792562 5.949563 4.927267 5.555007 21 H 4.334037 5.154016 4.574649 2.983190 2.918793 22 Cl 3.555770 3.125263 3.967675 3.070266 2.233566 6 7 8 9 10 6 H 0.000000 7 C 2.183902 0.000000 8 H 2.444326 1.092230 0.000000 9 H 3.076909 1.093101 1.778165 0.000000 10 H 2.621030 1.099795 1.789391 1.772291 0.000000 11 H 2.381062 3.476534 4.275321 3.876229 3.717348 12 H 4.296792 4.118365 5.173258 3.914286 4.183566 13 H 2.550800 2.731422 3.683529 3.200624 2.420902 14 O 3.585546 3.479798 4.332319 3.989432 2.703803 15 C 3.454935 3.886096 4.486528 4.670644 3.123908 16 H 4.022918 4.146849 4.571976 4.959359 3.234526 17 C 4.522053 5.332038 5.941437 6.098751 4.641764 18 H 4.451128 5.510734 6.197836 6.221788 4.986692 19 H 4.882223 5.901204 6.352562 6.775782 5.239579 20 H 5.448223 5.974039 6.648331 6.637118 5.169787 21 H 2.528902 3.440437 3.896131 4.372235 2.924235 22 Cl 2.524555 2.945629 3.058364 3.073926 3.962628 11 12 13 14 15 11 H 0.000000 12 H 2.484611 0.000000 13 H 1.878116 2.516804 0.000000 14 O 3.255863 3.493902 1.478395 0.000000 15 C 3.638620 4.595373 2.236384 1.370992 0.000000 16 H 4.639007 5.496645 3.123754 2.074866 1.118625 17 C 4.224756 5.238876 3.245544 2.438351 1.542843 18 H 3.669436 4.780607 3.127029 2.738201 2.183044 19 H 4.919379 6.227390 4.109234 3.386022 2.210245 20 H 4.973611 5.540352 3.807243 2.705667 2.178731 21 H 3.180826 4.687459 2.211394 2.081297 1.124049 22 Cl 3.285499 4.527641 4.130655 5.474256 5.763160 16 17 18 19 20 16 H 0.000000 17 C 2.155711 0.000000 18 H 3.077905 1.098084 0.000000 19 H 2.475271 1.100225 1.780318 0.000000 20 H 2.533000 1.098274 1.770622 1.781648 0.000000 21 H 1.762558 2.154973 2.508582 2.497021 3.077991 22 Cl 6.367616 6.832899 6.578379 7.313716 7.681511 21 22 21 H 0.000000 22 Cl 4.980905 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 0.777526 2.103503 0.067602 2 1 0 1.816767 2.282806 -0.237284 3 1 0 0.735306 2.159958 1.161380 4 6 0 0.259896 0.763770 -0.454825 5 6 0 0.872058 -0.452195 0.036809 6 1 0 0.609566 -1.344122 -0.526145 7 6 0 0.950817 -0.671930 1.523522 8 1 0 1.373876 -1.646785 1.775801 9 1 0 1.530402 0.106686 2.026224 10 1 0 -0.083051 -0.614666 1.894180 11 1 0 0.181972 0.763564 -1.548046 12 1 0 0.165060 2.924756 -0.322383 13 1 0 -0.881791 0.658279 -0.003816 14 8 0 -2.194510 0.545394 0.666763 15 6 0 -2.696613 -0.635121 0.183134 16 1 0 -3.115745 -1.285210 0.991241 17 6 0 -3.808899 -0.444913 -0.869008 18 1 0 -3.421893 0.100224 -1.740123 19 1 0 -4.222814 -1.402136 -1.219571 20 1 0 -4.629040 0.150431 -0.445758 21 1 0 -1.907657 -1.279433 -0.292153 22 17 0 3.016259 -0.583305 -0.574769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5225919 0.6038930 0.5746569 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 447.3407211538 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998353 0.057323 0.000905 0.002108 Ang= 6.58 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= 8906187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1718. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1718 410. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1718. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1703 1521. Error on total polarization charges = 0.01129 SCF Done: E(RB3LYP) = -772.563585406 A.U. after 11 cycles NFock= 11 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=79364593. 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 1.23D+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= 2.96D+01 1.34D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.56D-01 1.30D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.31D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.82D-07 9.55D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.57D-10 2.77D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.72D-13 8.34D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.98D-16 2.27D-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 132.34 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 -0.000077417 0.000015757 -0.000206196 2 1 0.000017579 -0.000066804 0.000014142 3 1 -0.000033833 -0.000060399 -0.000044192 4 6 0.000079258 -0.000053367 0.000018067 5 6 -0.000056300 0.000108405 -0.000082500 6 1 -0.000034974 0.000009801 0.000012886 7 6 0.000035661 0.000172684 0.000071571 8 1 -0.000029365 0.000060042 0.000069785 9 1 0.000002824 0.000038748 0.000106572 10 1 0.000259052 -0.000042791 -0.000083390 11 1 0.000035924 -0.000021271 0.000072682 12 1 0.000042465 0.000015820 -0.000012812 13 1 0.000095289 -0.000099026 -0.000032333 14 8 -0.000295720 -0.000054016 0.000260207 15 6 0.000182631 0.000025655 -0.000255134 16 1 0.000089307 -0.000000260 0.000036899 17 6 -0.000056527 -0.000030245 -0.000053435 18 1 0.000062201 -0.000078655 0.000098528 19 1 0.000029640 -0.000071919 0.000005640 20 1 -0.000209802 0.000159760 0.000052089 21 1 -0.000036748 -0.000046500 -0.000023545 22 17 -0.000101146 0.000018581 -0.000025531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295720 RMS 0.000098743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000950322 RMS 0.000161515 Search for a saddle point. Step number 14 out of a maximum of 122 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 0 Eigenvalues --- -0.02599 0.00124 0.00212 0.00328 0.00372 Eigenvalues --- 0.00531 0.00769 0.01231 0.01624 0.02432 Eigenvalues --- 0.03047 0.03298 0.03688 0.04284 0.04522 Eigenvalues --- 0.04596 0.04669 0.04722 0.04986 0.05181 Eigenvalues --- 0.05385 0.05873 0.06086 0.06317 0.07636 Eigenvalues --- 0.08529 0.09370 0.09986 0.10538 0.10703 Eigenvalues --- 0.11892 0.12160 0.12297 0.12330 0.13051 Eigenvalues --- 0.13715 0.15262 0.15600 0.16331 0.16977 Eigenvalues --- 0.20349 0.23528 0.25856 0.26438 0.27120 Eigenvalues --- 0.27627 0.29409 0.31771 0.33011 0.33076 Eigenvalues --- 0.33222 0.33360 0.33530 0.33575 0.33928 Eigenvalues --- 0.34530 0.34816 0.35880 0.38399 0.42473 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.66295 0.53244 0.30872 -0.12105 -0.11809 A40 A25 D13 A18 A17 1 0.10572 0.10422 0.10124 -0.09016 -0.07545 RFO step: Lambda0=2.432541917D-06 Lambda=-7.47108102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02635027 RMS(Int)= 0.00030668 Iteration 2 RMS(Cart)= 0.00039319 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07451 0.00000 0.00000 0.00016 0.00016 2.07466 R2 2.07123 -0.00002 0.00000 0.00002 0.00002 2.07125 R3 2.88810 -0.00010 0.00000 -0.00038 -0.00038 2.88772 R4 2.07152 -0.00002 0.00000 -0.00006 -0.00006 2.07146 R5 2.73522 0.00037 0.00000 0.00159 0.00159 2.73681 R6 2.07113 0.00000 0.00000 0.00008 0.00008 2.07120 R7 2.32827 -0.00003 0.00000 -0.00511 -0.00511 2.32316 R8 2.05394 0.00003 0.00000 -0.00021 -0.00021 2.05373 R9 2.84390 0.00032 0.00000 0.00126 0.00125 2.84515 R10 4.22083 0.00001 0.00000 -0.00889 -0.00888 4.21195 R11 2.06402 0.00005 0.00000 0.00020 0.00021 2.06423 R12 2.06566 0.00004 0.00000 0.00007 0.00007 2.06573 R13 2.07831 0.00010 0.00000 0.00056 0.00056 2.07887 R14 5.77947 -0.00005 0.00000 0.00960 0.00959 5.78906 R15 2.79376 -0.00011 0.00000 0.00686 0.00686 2.80062 R16 2.59080 -0.00002 0.00000 -0.00112 -0.00112 2.58968 R17 2.11390 -0.00001 0.00000 0.00015 0.00015 2.11404 R18 2.91555 0.00012 0.00000 0.00082 0.00082 2.91637 R19 2.12415 -0.00003 0.00000 0.00047 0.00047 2.12462 R20 2.07508 0.00009 0.00000 0.00025 0.00025 2.07533 R21 2.07912 -0.00006 0.00000 -0.00011 -0.00011 2.07901 R22 2.07544 -0.00021 0.00000 -0.00044 -0.00044 2.07500 A1 1.88095 0.00001 0.00000 0.00030 0.00029 1.88125 A2 1.94859 0.00009 0.00000 0.00232 0.00232 1.95091 A3 1.88362 -0.00005 0.00000 -0.00067 -0.00067 1.88296 A4 1.95328 -0.00003 0.00000 -0.00070 -0.00070 1.95258 A5 1.87016 -0.00004 0.00000 -0.00090 -0.00090 1.86926 A6 1.92399 0.00001 0.00000 -0.00046 -0.00046 1.92353 A7 2.06812 0.00006 0.00000 -0.00048 -0.00048 2.06764 A8 1.94466 0.00012 0.00000 0.00058 0.00057 1.94522 A9 1.83773 -0.00026 0.00000 0.00027 0.00027 1.83800 A10 1.94842 -0.00018 0.00000 -0.00079 -0.00078 1.94765 A11 1.76771 0.00041 0.00000 0.00422 0.00422 1.77193 A12 1.87469 -0.00017 0.00000 -0.00388 -0.00388 1.87081 A13 1.99470 -0.00017 0.00000 -0.00055 -0.00056 1.99415 A14 2.07185 0.00028 0.00000 -0.00039 -0.00038 2.07147 A15 1.94155 -0.00010 0.00000 -0.00067 -0.00067 1.94088 A16 1.98722 0.00003 0.00000 0.00146 0.00145 1.98868 A17 1.61266 -0.00003 0.00000 -0.00079 -0.00079 1.61187 A18 1.78410 -0.00010 0.00000 0.00086 0.00085 1.78495 A19 1.95926 -0.00001 0.00000 -0.00089 -0.00089 1.95837 A20 1.95850 -0.00005 0.00000 -0.00148 -0.00150 1.95700 A21 1.85058 0.00019 0.00000 0.00376 0.00377 1.85435 A22 1.90092 -0.00002 0.00000 -0.00070 -0.00070 1.90022 A23 1.91001 -0.00003 0.00000 -0.00042 -0.00042 1.90959 A24 1.88216 -0.00007 0.00000 -0.00012 -0.00012 1.88204 A25 1.28713 0.00003 0.00000 -0.00682 -0.00682 1.28031 A26 1.80383 0.00002 0.00000 -0.00035 -0.00035 1.80348 A27 1.96361 -0.00006 0.00000 0.00029 0.00029 1.96390 A28 1.98061 0.00006 0.00000 0.00085 0.00085 1.98146 A29 1.96673 -0.00001 0.00000 0.00024 0.00024 1.96697 A30 1.86939 0.00017 0.00000 0.00117 0.00117 1.87056 A31 1.80835 0.00002 0.00000 -0.00015 -0.00015 1.80820 A32 1.86328 -0.00018 0.00000 -0.00257 -0.00257 1.86071 A33 1.92636 -0.00012 0.00000 -0.00214 -0.00214 1.92422 A34 1.96194 0.00006 0.00000 0.00058 0.00058 1.96253 A35 1.92024 0.00017 0.00000 0.00241 0.00241 1.92265 A36 1.88782 0.00004 0.00000 0.00062 0.00062 1.88844 A37 1.87528 -0.00003 0.00000 -0.00043 -0.00042 1.87485 A38 1.88964 -0.00013 0.00000 -0.00111 -0.00111 1.88854 A39 0.78758 0.00008 0.00000 -0.00146 -0.00147 0.78611 A40 3.06489 0.00095 0.00000 0.00505 0.00505 3.06994 A41 3.08341 0.00027 0.00000 0.00294 0.00294 3.08635 D1 1.13503 -0.00014 0.00000 -0.01082 -0.01082 1.12421 D2 -1.16143 -0.00005 0.00000 -0.00976 -0.00976 -1.17119 D3 3.09478 0.00023 0.00000 -0.00561 -0.00560 3.08918 D4 -0.97514 -0.00019 0.00000 -0.01234 -0.01234 -0.98748 D5 3.01159 -0.00010 0.00000 -0.01128 -0.01128 3.00031 D6 0.98462 0.00018 0.00000 -0.00713 -0.00712 0.97749 D7 -3.05470 -0.00013 0.00000 -0.01045 -0.01045 -3.06516 D8 0.93202 -0.00004 0.00000 -0.00939 -0.00939 0.92263 D9 -1.09495 0.00024 0.00000 -0.00524 -0.00524 -1.10019 D10 -2.92276 -0.00009 0.00000 -0.01916 -0.01916 -2.94192 D11 0.93684 -0.00028 0.00000 -0.02044 -0.02044 0.91640 D12 -1.12534 -0.00027 0.00000 -0.02077 -0.02076 -1.14610 D13 -0.62798 -0.00004 0.00000 -0.01961 -0.01962 -0.64760 D14 -3.05157 -0.00023 0.00000 -0.02089 -0.02090 -3.07246 D15 1.16944 -0.00021 0.00000 -0.02122 -0.02122 1.14822 D16 1.36241 -0.00009 0.00000 -0.02217 -0.02217 1.34024 D17 -1.06117 -0.00028 0.00000 -0.02345 -0.02345 -1.08462 D18 -3.12336 -0.00026 0.00000 -0.02377 -0.02377 3.13606 D19 3.11376 -0.00016 0.00000 0.01770 0.01770 3.13146 D20 -1.02601 0.00018 0.00000 0.02020 0.02022 -1.00578 D21 1.02921 0.00011 0.00000 0.02002 0.01999 1.04920 D22 3.07910 0.00006 0.00000 -0.01119 -0.01119 3.06791 D23 -1.05634 -0.00001 0.00000 -0.01391 -0.01391 -1.07025 D24 0.99430 -0.00001 0.00000 -0.01256 -0.01256 0.98174 D25 0.65261 -0.00005 0.00000 -0.01168 -0.01169 0.64092 D26 2.80035 -0.00012 0.00000 -0.01440 -0.01441 2.78595 D27 -1.43219 -0.00012 0.00000 -0.01306 -0.01306 -1.44525 D28 -1.06130 0.00002 0.00000 -0.01161 -0.01162 -1.07292 D29 1.08645 -0.00005 0.00000 -0.01433 -0.01433 1.07211 D30 3.13709 -0.00005 0.00000 -0.01298 -0.01299 3.12410 D31 2.64812 0.00019 0.00000 0.00272 0.00271 2.65083 D32 -1.58854 -0.00003 0.00000 0.00158 0.00157 -1.58698 D33 0.41935 -0.00002 0.00000 0.00301 0.00299 0.42234 D34 0.70633 0.00001 0.00000 0.00386 0.00383 0.71016 D35 -1.47348 0.00010 0.00000 0.00692 0.00690 -1.46658 D36 2.75604 0.00021 0.00000 0.00771 0.00769 2.76373 D37 -0.60788 -0.00003 0.00000 -0.00618 -0.00619 -0.61407 D38 2.32636 0.00003 0.00000 0.01439 0.01439 2.34074 D39 -1.83076 0.00026 0.00000 0.01681 0.01681 -1.81395 D40 0.28958 0.00006 0.00000 0.01423 0.01423 0.30381 D41 1.06658 -0.00011 0.00000 -0.01414 -0.01414 1.05243 D42 -3.10731 -0.00010 0.00000 -0.01445 -0.01446 -3.12177 D43 -0.99997 -0.00010 0.00000 -0.01380 -0.01379 -1.01376 D44 -3.03884 -0.00001 0.00000 -0.01232 -0.01232 -3.05116 D45 -0.92955 -0.00001 0.00000 -0.01263 -0.01263 -0.94218 D46 1.17780 -0.00001 0.00000 -0.01197 -0.01197 1.16583 D47 -1.11066 0.00000 0.00000 -0.01312 -0.01312 -1.12378 D48 0.99863 0.00001 0.00000 -0.01343 -0.01343 0.98520 D49 3.10598 0.00000 0.00000 -0.01277 -0.01277 3.09321 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.113523 0.001800 NO RMS Displacement 0.026375 0.001200 NO Predicted change in Energy=-3.652717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546777 -0.157152 0.269739 2 1 0 0.665602 0.089355 1.332952 3 1 0 1.498014 0.055363 -0.231588 4 6 0 -0.614087 0.608687 -0.363529 5 6 0 -0.526091 2.051961 -0.445204 6 1 0 -1.456197 2.540993 -0.722442 7 6 0 0.697645 2.667183 -1.070323 8 1 0 0.621339 3.754359 -1.144070 9 1 0 1.610479 2.412916 -0.525313 10 1 0 0.777001 2.236934 -2.079675 11 1 0 -1.578126 0.285915 0.046029 12 1 0 0.375460 -1.237029 0.191632 13 1 0 -0.600586 0.294164 -1.551900 14 8 0 -0.457154 -0.042939 -2.987931 15 6 0 -1.500268 0.624428 -3.574903 16 1 0 -1.191091 1.175908 -4.497821 17 6 0 -2.677391 -0.293952 -3.965617 18 1 0 -3.082204 -0.792774 -3.074897 19 1 0 -3.495818 0.256551 -4.452942 20 1 0 -2.333717 -1.077663 -4.653647 21 1 0 -1.925928 1.429700 -2.915813 22 17 0 -0.537611 2.976392 1.582883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097865 0.000000 3 H 1.096058 1.772527 0.000000 4 C 1.528117 2.187546 2.187361 0.000000 5 C 2.557806 2.904100 2.851147 1.448259 0.000000 6 H 3.503757 3.838907 3.891871 2.138171 1.086789 7 C 3.129759 3.524479 2.857563 2.541181 1.505590 8 H 4.159847 4.423782 3.909444 3.468540 2.168679 9 H 2.892891 3.121679 2.378440 2.868816 2.168326 10 H 3.362202 4.033675 2.948651 2.744353 2.098514 11 H 2.182102 2.594056 3.097235 1.096034 2.113529 12 H 1.096169 1.773722 1.763384 2.166581 3.469267 13 H 2.199658 3.157143 2.490858 1.229363 2.078503 14 O 3.410768 4.466331 3.380795 2.708640 3.295272 15 C 4.425215 5.391135 4.526730 3.331439 3.575176 16 H 5.246605 6.214968 5.166010 4.212725 4.199214 17 C 5.324679 6.276732 5.612397 4.248178 4.746020 18 H 4.975953 5.852635 5.457302 3.925202 4.641283 19 H 6.230364 7.128951 6.542069 5.015144 5.301390 20 H 5.777917 6.796854 5.959910 4.919962 5.547346 21 H 4.333603 5.154082 4.562592 2.984819 2.907002 22 Cl 3.566419 3.137702 3.996059 3.066006 2.228866 6 7 8 9 10 6 H 0.000000 7 C 2.185402 0.000000 8 H 2.442577 1.092343 0.000000 9 H 3.075674 1.093140 1.777843 0.000000 10 H 2.630913 1.100092 1.789459 1.772484 0.000000 11 H 2.385538 3.477903 4.275989 3.875276 3.724475 12 H 4.296970 4.115726 5.172863 3.919360 4.169951 13 H 2.543287 2.747460 3.692204 3.229829 2.439395 14 O 3.578719 3.515045 4.356885 4.046087 2.746979 15 C 3.436814 3.908527 4.495178 4.709080 3.165728 16 H 4.023335 4.187955 4.602278 5.015955 3.293417 17 C 4.477321 5.342463 5.935619 6.127696 4.679207 18 H 4.392259 5.502442 6.174200 6.228812 5.006302 19 H 4.826526 5.902405 6.335162 6.793412 5.273641 20 H 5.414710 6.004435 6.663177 6.692083 5.223835 21 H 2.503297 3.438071 3.877071 4.380340 2.942206 22 Cl 2.519503 2.942952 3.063440 3.062072 3.960976 11 12 13 14 15 11 H 0.000000 12 H 2.481342 0.000000 13 H 1.873240 2.517364 0.000000 14 O 3.251097 3.496958 1.482024 0.000000 15 C 3.637554 4.601104 2.238536 1.370401 0.000000 16 H 4.646338 5.501574 3.131233 2.074613 1.118704 17 C 4.199753 5.243282 3.238059 2.438919 1.543275 18 H 3.628498 4.777343 3.107955 2.731428 2.181970 19 H 4.890720 6.228133 4.098759 3.386654 2.210997 20 H 4.951486 5.553536 3.808739 2.714176 2.180698 21 H 3.194013 4.697238 2.215002 2.081145 1.124299 22 Cl 3.268526 4.530144 4.126158 5.478611 5.749886 16 17 18 19 20 16 H 0.000000 17 C 2.157039 0.000000 18 H 3.078430 1.098216 0.000000 19 H 2.481733 1.100165 1.780777 0.000000 20 H 2.531493 1.098044 1.770268 1.780699 0.000000 21 H 1.762710 2.153546 2.510314 2.490702 3.077861 22 Cl 6.375244 6.786727 6.509722 7.251186 7.652168 21 22 21 H 0.000000 22 Cl 4.955597 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 0.774886 2.110707 -0.009105 2 1 0 1.817581 2.274612 -0.311148 3 1 0 0.721085 2.217884 1.080373 4 6 0 0.257260 0.750024 -0.473590 5 6 0 0.870412 -0.444086 0.070099 6 1 0 0.593048 -1.361386 -0.442484 7 6 0 0.973481 -0.586891 1.565353 8 1 0 1.384241 -1.555144 1.860266 9 1 0 1.578532 0.205358 2.013916 10 1 0 -0.050709 -0.490207 1.955084 11 1 0 0.179838 0.702137 -1.565837 12 1 0 0.168544 2.914564 -0.442407 13 1 0 -0.884058 0.666350 -0.024450 14 8 0 -2.207299 0.587278 0.638255 15 6 0 -2.697008 -0.623293 0.222680 16 1 0 -3.135762 -1.218981 1.061816 17 6 0 -3.781262 -0.507237 -0.869393 18 1 0 -3.373059 -0.008958 -1.758869 19 1 0 -4.175838 -1.487562 -1.175393 20 1 0 -4.619738 0.102100 -0.506948 21 1 0 -1.896583 -1.296764 -0.189395 22 17 0 2.997921 -0.621034 -0.570401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4839967 0.6066671 0.5773683 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 447.3600120369 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999731 0.023185 -0.000405 -0.000319 Ang= 2.66 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= 8968323. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1709 1526. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1268 225. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -772.563605324 A.U. after 10 cycles NFock= 10 Conv=0.29D-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=79364586. 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 1.23D+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= 2.94D+01 1.33D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.54D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.28D-03 4.31D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.79D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.62D-10 2.83D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.80D-13 9.05D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.07D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 132.38 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 0.000017129 -0.000003441 -0.000076776 2 1 -0.000041400 -0.000052119 0.000029622 3 1 -0.000001738 0.000011427 -0.000016194 4 6 0.000007398 0.000037862 0.000039316 5 6 -0.000000875 -0.000019344 -0.000022607 6 1 0.000011742 -0.000012080 0.000005982 7 6 -0.000003175 -0.000017398 -0.000039250 8 1 -0.000012491 0.000024255 0.000040109 9 1 0.000030564 0.000025037 -0.000004120 10 1 -0.000056571 0.000077457 0.000123911 11 1 0.000000300 0.000010570 0.000002814 12 1 0.000008561 0.000004155 0.000008717 13 1 -0.000017699 -0.000047519 -0.000035345 14 8 -0.000021115 -0.000068437 -0.000048847 15 6 -0.000061114 0.000007812 0.000050010 16 1 -0.000039876 -0.000000768 -0.000017505 17 6 0.000070249 -0.000029934 0.000030804 18 1 -0.000007270 0.000056676 -0.000055508 19 1 -0.000001578 -0.000000256 -0.000005056 20 1 0.000076284 -0.000054846 0.000027080 21 1 -0.000005173 -0.000002604 -0.000002609 22 17 0.000047849 0.000053495 -0.000034548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123911 RMS 0.000038019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301047 RMS 0.000062796 Search for a saddle point. Step number 15 out of a maximum of 122 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 0 0 Eigenvalues --- -0.02597 0.00097 0.00159 0.00251 0.00296 Eigenvalues --- 0.00387 0.00818 0.01302 0.01614 0.02450 Eigenvalues --- 0.02899 0.03148 0.03721 0.04272 0.04486 Eigenvalues --- 0.04571 0.04664 0.04723 0.04872 0.04999 Eigenvalues --- 0.05359 0.05570 0.05878 0.06272 0.07680 Eigenvalues --- 0.08509 0.08793 0.10024 0.10507 0.10686 Eigenvalues --- 0.12009 0.12103 0.12285 0.12341 0.13023 Eigenvalues --- 0.13764 0.15271 0.15582 0.16305 0.17110 Eigenvalues --- 0.20111 0.23453 0.25695 0.26402 0.26981 Eigenvalues --- 0.27582 0.29438 0.31718 0.33020 0.33095 Eigenvalues --- 0.33214 0.33300 0.33531 0.33564 0.33954 Eigenvalues --- 0.34526 0.34812 0.35899 0.38213 0.42431 Eigenvectors required to have negative eigenvalues: R15 R10 R7 A40 D11 1 -0.65513 0.53655 0.29774 0.12371 -0.12203 R5 A25 D13 A18 A17 1 -0.12031 0.10570 0.10206 -0.09078 -0.07935 RFO step: Lambda0=1.135138262D-07 Lambda=-1.36329658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02540091 RMS(Int)= 0.00019861 Iteration 2 RMS(Cart)= 0.00031620 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07466 0.00001 0.00000 0.00014 0.00014 2.07480 R2 2.07125 0.00000 0.00000 -0.00003 -0.00003 2.07122 R3 2.88772 -0.00002 0.00000 -0.00022 -0.00022 2.88750 R4 2.07146 -0.00000 0.00000 0.00005 0.00005 2.07151 R5 2.73681 0.00011 0.00000 0.00012 0.00012 2.73693 R6 2.07120 -0.00000 0.00000 0.00008 0.00008 2.07128 R7 2.32316 0.00008 0.00000 0.00220 0.00220 2.32536 R8 2.05373 -0.00002 0.00000 0.00029 0.00029 2.05403 R9 2.84515 0.00004 0.00000 0.00008 0.00007 2.84523 R10 4.21195 0.00005 0.00000 -0.00506 -0.00505 4.20689 R11 2.06423 0.00002 0.00000 0.00002 0.00002 2.06425 R12 2.06573 0.00002 0.00000 0.00005 0.00005 2.06579 R13 2.07887 -0.00014 0.00000 -0.00046 -0.00046 2.07841 R14 5.78906 -0.00007 0.00000 -0.01773 -0.01774 5.77133 R15 2.80062 0.00003 0.00000 -0.00497 -0.00497 2.79565 R16 2.58968 -0.00002 0.00000 0.00055 0.00055 2.59023 R17 2.11404 0.00000 0.00000 0.00010 0.00010 2.11414 R18 2.91637 -0.00009 0.00000 -0.00039 -0.00039 2.91598 R19 2.12462 0.00000 0.00000 -0.00033 -0.00033 2.12429 R20 2.07533 -0.00007 0.00000 -0.00015 -0.00015 2.07518 R21 2.07901 0.00001 0.00000 0.00001 0.00001 2.07902 R22 2.07500 0.00004 0.00000 0.00004 0.00004 2.07504 A1 1.88125 0.00003 0.00000 0.00028 0.00028 1.88152 A2 1.95091 0.00001 0.00000 0.00016 0.00016 1.95107 A3 1.88296 -0.00003 0.00000 -0.00060 -0.00060 1.88236 A4 1.95258 -0.00001 0.00000 0.00038 0.00038 1.95296 A5 1.86926 0.00001 0.00000 0.00003 0.00003 1.86929 A6 1.92353 -0.00000 0.00000 -0.00027 -0.00027 1.92326 A7 2.06764 0.00003 0.00000 0.00161 0.00162 2.06926 A8 1.94522 0.00002 0.00000 -0.00067 -0.00067 1.94455 A9 1.83800 -0.00015 0.00000 -0.00110 -0.00110 1.83689 A10 1.94765 -0.00005 0.00000 -0.00041 -0.00041 1.94723 A11 1.77193 0.00016 0.00000 0.00026 0.00026 1.77219 A12 1.87081 -0.00001 0.00000 0.00024 0.00024 1.87105 A13 1.99415 -0.00004 0.00000 -0.00160 -0.00160 1.99254 A14 2.07147 0.00009 0.00000 0.00127 0.00128 2.07275 A15 1.94088 0.00001 0.00000 0.00195 0.00195 1.94283 A16 1.98868 -0.00003 0.00000 -0.00181 -0.00182 1.98686 A17 1.61187 0.00002 0.00000 0.00198 0.00198 1.61385 A18 1.78495 -0.00007 0.00000 -0.00115 -0.00115 1.78379 A19 1.95837 0.00004 0.00000 -0.00056 -0.00056 1.95781 A20 1.95700 0.00004 0.00000 0.00092 0.00092 1.95792 A21 1.85435 -0.00004 0.00000 -0.00068 -0.00068 1.85367 A22 1.90022 -0.00004 0.00000 -0.00013 -0.00013 1.90009 A23 1.90959 -0.00001 0.00000 -0.00004 -0.00005 1.90954 A24 1.88204 0.00001 0.00000 0.00051 0.00051 1.88255 A25 1.28031 -0.00001 0.00000 0.00477 0.00477 1.28508 A26 1.80348 0.00025 0.00000 0.00180 0.00180 1.80528 A27 1.96390 0.00006 0.00000 0.00041 0.00041 1.96432 A28 1.98146 -0.00018 0.00000 -0.00121 -0.00121 1.98025 A29 1.96697 0.00008 0.00000 0.00005 0.00005 1.96702 A30 1.87056 -0.00001 0.00000 -0.00071 -0.00071 1.86985 A31 1.80820 -0.00001 0.00000 0.00035 0.00035 1.80855 A32 1.86071 0.00007 0.00000 0.00124 0.00124 1.86195 A33 1.92422 0.00002 0.00000 0.00024 0.00024 1.92446 A34 1.96253 0.00001 0.00000 0.00037 0.00037 1.96290 A35 1.92265 -0.00007 0.00000 -0.00085 -0.00085 1.92180 A36 1.88844 -0.00002 0.00000 0.00028 0.00028 1.88872 A37 1.87485 0.00001 0.00000 -0.00019 -0.00019 1.87467 A38 1.88854 0.00005 0.00000 0.00014 0.00014 1.88867 A39 0.78611 0.00004 0.00000 0.00277 0.00277 0.78888 A40 3.06994 0.00010 0.00000 0.00462 0.00462 3.07457 A41 3.08635 -0.00030 0.00000 -0.00154 -0.00154 3.08481 D1 1.12421 -0.00001 0.00000 0.01366 0.01366 1.13787 D2 -1.17119 0.00001 0.00000 0.01339 0.01339 -1.15780 D3 3.08918 0.00010 0.00000 0.01406 0.01406 3.10324 D4 -0.98748 -0.00004 0.00000 0.01293 0.01293 -0.97455 D5 3.00031 -0.00002 0.00000 0.01265 0.01265 3.01296 D6 0.97749 0.00007 0.00000 0.01332 0.01332 0.99082 D7 -3.06516 -0.00004 0.00000 0.01283 0.01283 -3.05232 D8 0.92263 -0.00002 0.00000 0.01255 0.01255 0.93518 D9 -1.10019 0.00007 0.00000 0.01323 0.01323 -1.08696 D10 -2.94192 -0.00001 0.00000 0.00182 0.00182 -2.94010 D11 0.91640 -0.00003 0.00000 0.00546 0.00547 0.92187 D12 -1.14610 -0.00000 0.00000 0.00448 0.00448 -1.14163 D13 -0.64760 -0.00001 0.00000 0.00198 0.00199 -0.64562 D14 -3.07246 -0.00003 0.00000 0.00563 0.00563 -3.06683 D15 1.14822 0.00000 0.00000 0.00464 0.00464 1.15286 D16 1.34024 0.00005 0.00000 0.00224 0.00224 1.34248 D17 -1.08462 0.00003 0.00000 0.00588 0.00588 -1.07874 D18 3.13606 0.00006 0.00000 0.00489 0.00489 3.14095 D19 3.13146 -0.00012 0.00000 -0.03449 -0.03449 3.09697 D20 -1.00578 -0.00009 0.00000 -0.03231 -0.03231 -1.03810 D21 1.04920 0.00002 0.00000 -0.03207 -0.03207 1.01714 D22 3.06791 -0.00000 0.00000 0.00621 0.00621 3.07412 D23 -1.07025 0.00001 0.00000 0.00631 0.00631 -1.06394 D24 0.98174 0.00002 0.00000 0.00702 0.00702 0.98875 D25 0.64092 -0.00001 0.00000 0.00977 0.00977 0.65069 D26 2.78595 -0.00000 0.00000 0.00987 0.00987 2.79581 D27 -1.44525 0.00000 0.00000 0.01057 0.01057 -1.43468 D28 -1.07292 0.00001 0.00000 0.00860 0.00860 -1.06432 D29 1.07211 0.00002 0.00000 0.00870 0.00870 1.08081 D30 3.12410 0.00002 0.00000 0.00940 0.00940 3.13350 D31 2.65083 0.00005 0.00000 0.00005 0.00004 2.65087 D32 -1.58698 0.00002 0.00000 -0.00033 -0.00033 -1.58731 D33 0.42234 -0.00002 0.00000 -0.00186 -0.00187 0.42047 D34 0.71016 0.00003 0.00000 -0.00343 -0.00344 0.70672 D35 -1.46658 -0.00001 0.00000 -0.00413 -0.00413 -1.47072 D36 2.76373 -0.00000 0.00000 -0.00465 -0.00465 2.75908 D37 -0.61407 0.00001 0.00000 0.00374 0.00373 -0.61034 D38 2.34074 0.00004 0.00000 -0.01343 -0.01343 2.32732 D39 -1.81395 -0.00007 0.00000 -0.01497 -0.01497 -1.82892 D40 0.30381 -0.00004 0.00000 -0.01419 -0.01419 0.28962 D41 1.05243 0.00006 0.00000 0.00018 0.00018 1.05262 D42 -3.12177 0.00005 0.00000 0.00097 0.00097 -3.12080 D43 -1.01376 0.00007 0.00000 0.00079 0.00079 -1.01297 D44 -3.05116 0.00000 0.00000 -0.00064 -0.00064 -3.05180 D45 -0.94218 -0.00000 0.00000 0.00015 0.00015 -0.94203 D46 1.16583 0.00001 0.00000 -0.00003 -0.00003 1.16580 D47 -1.12378 0.00001 0.00000 0.00001 0.00001 -1.12377 D48 0.98520 0.00001 0.00000 0.00079 0.00079 0.98599 D49 3.09321 0.00002 0.00000 0.00061 0.00061 3.09382 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.083643 0.001800 NO RMS Displacement 0.025337 0.001200 NO Predicted change in Energy=-6.806404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532877 -0.160585 0.266247 2 1 0 0.643662 0.066903 1.334629 3 1 0 1.490285 0.052689 -0.222828 4 6 0 -0.616495 0.624189 -0.364511 5 6 0 -0.511938 2.066890 -0.437396 6 1 0 -1.437201 2.566745 -0.712139 7 6 0 0.716212 2.673548 -1.062322 8 1 0 0.653198 3.762427 -1.122417 9 1 0 1.629300 2.401334 -0.526427 10 1 0 0.783061 2.254761 -2.077119 11 1 0 -1.585275 0.310386 0.040919 12 1 0 0.353994 -1.237686 0.168812 13 1 0 -0.603412 0.315954 -1.555734 14 8 0 -0.462563 -0.019933 -2.989594 15 6 0 -1.521170 0.626003 -3.573476 16 1 0 -1.224640 1.192385 -4.491570 17 6 0 -2.672366 -0.319887 -3.974851 18 1 0 -3.066061 -0.836836 -3.089595 19 1 0 -3.503833 0.212289 -4.460473 20 1 0 -2.305326 -1.088406 -4.667966 21 1 0 -1.968343 1.414598 -2.908789 22 17 0 -0.507916 2.981531 1.592221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097937 0.000000 3 H 1.096042 1.772751 0.000000 4 C 1.528000 2.187611 2.187512 0.000000 5 C 2.558984 2.911260 2.848148 1.448320 0.000000 6 H 3.503823 3.842976 3.889740 2.137270 1.086945 7 C 3.135446 3.541927 2.858819 2.542228 1.505630 8 H 4.163279 4.437800 3.907958 3.469161 2.168327 9 H 2.897223 3.143975 2.372263 2.868459 2.169027 10 H 3.374589 4.055390 2.964403 2.747826 2.097858 11 H 2.181549 2.588654 3.097586 1.096075 2.113326 12 H 1.096194 1.773412 1.763408 2.166302 3.469518 13 H 2.199513 3.157756 2.495899 1.230526 2.079621 14 O 3.407519 4.464323 3.387312 2.707333 3.297117 15 C 4.425076 5.393384 4.541408 3.334051 3.595789 16 H 5.249401 6.221082 5.185738 4.210143 4.208209 17 C 5.318447 6.271860 5.616418 4.260568 4.783068 18 H 4.967026 5.844018 5.456179 3.944750 4.689278 19 H 6.227033 7.127837 6.551665 5.028249 5.345664 20 H 5.767383 6.786930 5.955503 4.929996 5.574034 21 H 4.337990 5.161924 4.585989 2.987573 2.941833 22 Cl 3.565719 3.144447 3.983131 3.065559 2.226193 6 7 8 9 10 6 H 0.000000 7 C 2.184313 0.000000 8 H 2.442898 1.092355 0.000000 9 H 3.076569 1.093167 1.777795 0.000000 10 H 2.624893 1.099847 1.789239 1.772639 0.000000 11 H 2.383312 3.478293 4.275594 3.876524 3.725009 12 H 4.296295 4.116388 5.172807 3.918192 4.174386 13 H 2.544192 2.746473 3.693915 3.223862 2.439902 14 O 3.581566 3.515498 4.363200 4.038021 2.749258 15 C 3.458435 3.937539 4.535716 4.728823 3.193965 16 H 4.027175 4.209571 4.634930 5.032781 3.314977 17 C 4.528086 5.378284 5.988409 6.148252 4.708522 18 H 4.459803 5.544206 6.233450 6.253158 5.039724 19 H 4.885124 5.950967 6.405233 6.827715 5.313147 20 H 5.455487 6.023509 6.697340 6.694170 5.237116 21 H 2.536696 3.493026 3.946632 4.426323 2.994624 22 Cl 2.519067 2.939378 3.054054 3.064799 3.957129 11 12 13 14 15 11 H 0.000000 12 H 2.484683 0.000000 13 H 1.874403 2.510873 0.000000 14 O 3.248630 3.482128 1.479396 0.000000 15 C 3.628715 4.581953 2.238234 1.370693 0.000000 16 H 4.631569 5.487849 3.126210 2.075188 1.118756 17 C 4.207781 5.212596 3.246074 2.438019 1.543070 18 H 3.648145 4.740746 3.121905 2.730482 2.181909 19 H 4.894181 6.198027 4.106178 3.386257 2.211080 20 H 4.964744 5.521656 3.815066 2.711889 2.179910 21 H 3.172822 4.679689 2.213778 2.081293 1.124123 22 Cl 3.271431 4.535502 4.126021 5.477579 5.767116 16 17 18 19 20 16 H 0.000000 17 C 2.156358 0.000000 18 H 3.078003 1.098139 0.000000 19 H 2.481185 1.100171 1.780903 0.000000 20 H 2.530021 1.098066 1.770102 1.780809 0.000000 21 H 1.762858 2.154199 2.511300 2.492187 3.077871 22 Cl 6.381791 6.824698 6.560750 7.299269 7.680171 21 22 21 H 0.000000 22 Cl 4.984699 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 0.761556 2.105891 0.033616 2 1 0 1.796094 2.292909 -0.282963 3 1 0 0.725678 2.186329 1.126114 4 6 0 0.255400 0.749415 -0.454812 5 6 0 0.882944 -0.450076 0.060009 6 1 0 0.611259 -1.357949 -0.472347 7 6 0 0.991003 -0.628239 1.551150 8 1 0 1.419140 -1.596361 1.820738 9 1 0 1.582684 0.162704 2.019484 10 1 0 -0.034182 -0.559952 1.943573 11 1 0 0.171744 0.723233 -1.547376 12 1 0 0.136045 2.910747 -0.369600 13 1 0 -0.883322 0.646063 -0.000035 14 8 0 -2.201615 0.545870 0.663801 15 6 0 -2.705351 -0.639294 0.194294 16 1 0 -3.132844 -1.276310 1.008588 17 6 0 -3.809025 -0.459441 -0.869012 18 1 0 -3.414810 0.083590 -1.738278 19 1 0 -4.216066 -1.419739 -1.219043 20 1 0 -4.636095 0.134500 -0.457993 21 1 0 -1.916302 -1.293638 -0.267106 22 17 0 3.008513 -0.592507 -0.586213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5057001 0.6022324 0.5744845 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 447.0429421039 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999893 -0.014560 -0.001091 -0.000814 Ang= -1.68 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= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1700. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1280 262. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1700. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1714 1530. Error on total polarization charges = 0.01124 SCF Done: E(RB3LYP) = -772.563616629 A.U. after 9 cycles NFock= 9 Conv=0.90D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.51D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.38D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.97D-07 9.82D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.68D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.80D-13 9.11D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.08D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 132.33 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 0.000021988 -0.000002857 0.000059033 2 1 0.000032768 0.000011722 -0.000013850 3 1 0.000010386 -0.000001686 -0.000004266 4 6 0.000003207 -0.000020329 -0.000023910 5 6 -0.000008586 0.000008884 0.000022030 6 1 0.000004689 0.000001688 0.000002445 7 6 -0.000012447 0.000030501 0.000026401 8 1 -0.000000332 -0.000017404 -0.000027237 9 1 -0.000013952 -0.000009559 0.000013504 10 1 0.000038272 -0.000063328 -0.000065748 11 1 0.000002326 -0.000012422 0.000002215 12 1 0.000004468 -0.000006097 -0.000016488 13 1 0.000011957 0.000038469 0.000010199 14 8 -0.000042453 0.000044228 -0.000001842 15 6 0.000083129 0.000004438 -0.000027403 16 1 0.000019016 0.000002828 0.000013161 17 6 -0.000038765 -0.000017795 -0.000039090 18 1 -0.000026306 0.000013318 0.000052529 19 1 -0.000003799 -0.000001860 0.000010257 20 1 -0.000039595 0.000012140 0.000003297 21 1 -0.000000594 0.000001615 -0.000007942 22 17 -0.000045375 -0.000016493 0.000012707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083129 RMS 0.000026359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157115 RMS 0.000039590 Search for a saddle point. Step number 16 out of a maximum of 122 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 0 0 0 Eigenvalues --- -0.02610 0.00137 0.00236 0.00337 0.00375 Eigenvalues --- 0.00569 0.00832 0.01277 0.01649 0.02453 Eigenvalues --- 0.03019 0.03146 0.03720 0.04287 0.04521 Eigenvalues --- 0.04611 0.04678 0.04723 0.04981 0.05028 Eigenvalues --- 0.05363 0.05712 0.05891 0.06334 0.07683 Eigenvalues --- 0.08533 0.09142 0.09961 0.10531 0.10701 Eigenvalues --- 0.11727 0.12136 0.12300 0.12315 0.13051 Eigenvalues --- 0.13734 0.15314 0.15622 0.16327 0.17082 Eigenvalues --- 0.19938 0.23649 0.25829 0.26419 0.27036 Eigenvalues --- 0.27612 0.29433 0.31733 0.33026 0.33091 Eigenvalues --- 0.33193 0.33311 0.33510 0.33563 0.33949 Eigenvalues --- 0.34523 0.34802 0.35848 0.38215 0.42551 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65884 0.53526 0.30302 -0.12100 -0.11877 A40 A25 D13 A18 A17 1 0.11325 0.10543 0.10328 -0.09056 -0.07807 RFO step: Lambda0=1.103108832D-09 Lambda=-9.07554905D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01377722 RMS(Int)= 0.00006435 Iteration 2 RMS(Cart)= 0.00009846 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07480 -0.00001 0.00000 -0.00004 -0.00004 2.07476 R2 2.07122 0.00001 0.00000 0.00003 0.00003 2.07125 R3 2.88750 0.00006 0.00000 0.00019 0.00019 2.88769 R4 2.07151 0.00001 0.00000 -0.00001 -0.00001 2.07149 R5 2.73693 -0.00006 0.00000 -0.00010 -0.00010 2.73683 R6 2.07128 0.00000 0.00000 -0.00003 -0.00003 2.07126 R7 2.32536 -0.00002 0.00000 -0.00101 -0.00101 2.32435 R8 2.05403 -0.00000 0.00000 -0.00020 -0.00020 2.05382 R9 2.84523 -0.00003 0.00000 0.00000 0.00000 2.84523 R10 4.20689 -0.00002 0.00000 0.00223 0.00223 4.20912 R11 2.06425 -0.00001 0.00000 -0.00002 -0.00002 2.06423 R12 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R13 2.07841 0.00008 0.00000 0.00028 0.00028 2.07869 R14 5.77133 0.00003 0.00000 0.01130 0.01130 5.78263 R15 2.79565 -0.00000 0.00000 0.00273 0.00273 2.79838 R16 2.59023 -0.00001 0.00000 -0.00038 -0.00038 2.58986 R17 2.11414 -0.00000 0.00000 -0.00009 -0.00009 2.11405 R18 2.91598 0.00007 0.00000 0.00032 0.00032 2.91630 R19 2.12429 -0.00001 0.00000 0.00015 0.00015 2.12444 R20 2.07518 0.00004 0.00000 0.00013 0.00013 2.07531 R21 2.07902 -0.00001 0.00000 -0.00001 -0.00001 2.07902 R22 2.07504 -0.00002 0.00000 -0.00003 -0.00003 2.07502 A1 1.88152 -0.00002 0.00000 -0.00014 -0.00014 1.88138 A2 1.95107 0.00002 0.00000 0.00010 0.00010 1.95117 A3 1.88236 0.00001 0.00000 0.00022 0.00022 1.88258 A4 1.95296 -0.00001 0.00000 -0.00020 -0.00020 1.95275 A5 1.86929 -0.00000 0.00000 -0.00004 -0.00004 1.86925 A6 1.92326 -0.00000 0.00000 0.00007 0.00007 1.92333 A7 2.06926 0.00001 0.00000 -0.00073 -0.00073 2.06852 A8 1.94455 0.00001 0.00000 0.00047 0.00047 1.94502 A9 1.83689 0.00008 0.00000 0.00133 0.00133 1.83822 A10 1.94723 -0.00000 0.00000 0.00033 0.00033 1.94757 A11 1.77219 -0.00008 0.00000 -0.00066 -0.00066 1.77153 A12 1.87105 -0.00001 0.00000 -0.00083 -0.00083 1.87022 A13 1.99254 0.00001 0.00000 0.00075 0.00075 1.99329 A14 2.07275 -0.00006 0.00000 -0.00096 -0.00096 2.07179 A15 1.94283 0.00002 0.00000 -0.00053 -0.00053 1.94230 A16 1.98686 0.00003 0.00000 0.00103 0.00102 1.98788 A17 1.61385 -0.00003 0.00000 -0.00137 -0.00136 1.61249 A18 1.78379 0.00004 0.00000 0.00087 0.00087 1.78466 A19 1.95781 -0.00002 0.00000 0.00037 0.00037 1.95818 A20 1.95792 -0.00003 0.00000 -0.00052 -0.00052 1.95740 A21 1.85367 0.00002 0.00000 0.00027 0.00028 1.85395 A22 1.90009 0.00003 0.00000 0.00009 0.00009 1.90018 A23 1.90954 0.00001 0.00000 -0.00005 -0.00005 1.90949 A24 1.88255 -0.00001 0.00000 -0.00018 -0.00018 1.88237 A25 1.28508 0.00001 0.00000 -0.00330 -0.00331 1.28177 A26 1.80528 -0.00004 0.00000 -0.00065 -0.00065 1.80463 A27 1.96432 -0.00006 0.00000 -0.00038 -0.00038 1.96393 A28 1.98025 0.00011 0.00000 0.00053 0.00053 1.98079 A29 1.96702 -0.00002 0.00000 0.00014 0.00014 1.96716 A30 1.86985 0.00004 0.00000 0.00053 0.00053 1.87038 A31 1.80855 0.00000 0.00000 -0.00013 -0.00013 1.80842 A32 1.86195 -0.00008 0.00000 -0.00075 -0.00075 1.86120 A33 1.92446 -0.00003 0.00000 -0.00029 -0.00029 1.92418 A34 1.96290 -0.00000 0.00000 -0.00009 -0.00009 1.96280 A35 1.92180 0.00005 0.00000 0.00042 0.00042 1.92222 A36 1.88872 0.00000 0.00000 -0.00015 -0.00015 1.88857 A37 1.87467 0.00001 0.00000 0.00013 0.00013 1.87479 A38 1.88867 -0.00002 0.00000 -0.00000 -0.00000 1.88867 A39 0.78888 -0.00002 0.00000 -0.00175 -0.00175 0.78714 A40 3.07457 0.00011 0.00000 -0.00165 -0.00165 3.07291 A41 3.08481 0.00016 0.00000 0.00215 0.00215 3.08695 D1 1.13787 0.00001 0.00000 -0.00665 -0.00665 1.13122 D2 -1.15780 -0.00001 0.00000 -0.00693 -0.00693 -1.16473 D3 3.10324 -0.00004 0.00000 -0.00693 -0.00693 3.09631 D4 -0.97455 0.00002 0.00000 -0.00639 -0.00639 -0.98094 D5 3.01296 0.00000 0.00000 -0.00667 -0.00667 3.00629 D6 0.99082 -0.00003 0.00000 -0.00667 -0.00667 0.98415 D7 -3.05232 0.00003 0.00000 -0.00626 -0.00626 -3.05858 D8 0.93518 0.00001 0.00000 -0.00653 -0.00653 0.92865 D9 -1.08696 -0.00002 0.00000 -0.00653 -0.00653 -1.09349 D10 -2.94010 -0.00001 0.00000 -0.00344 -0.00344 -2.94354 D11 0.92187 -0.00000 0.00000 -0.00496 -0.00496 0.91690 D12 -1.14163 -0.00003 0.00000 -0.00499 -0.00499 -1.14662 D13 -0.64562 0.00000 0.00000 -0.00310 -0.00310 -0.64872 D14 -3.06683 0.00001 0.00000 -0.00463 -0.00463 -3.07146 D15 1.15286 -0.00001 0.00000 -0.00466 -0.00466 1.14820 D16 1.34248 -0.00006 0.00000 -0.00427 -0.00427 1.33821 D17 -1.07874 -0.00005 0.00000 -0.00580 -0.00580 -1.08454 D18 3.14095 -0.00007 0.00000 -0.00583 -0.00583 3.13512 D19 3.09697 0.00008 0.00000 0.01427 0.01427 3.11125 D20 -1.03810 0.00012 0.00000 0.01361 0.01361 -1.02449 D21 1.01714 0.00004 0.00000 0.01282 0.01282 1.02996 D22 3.07412 -0.00002 0.00000 -0.00514 -0.00514 3.06899 D23 -1.06394 -0.00002 0.00000 -0.00513 -0.00513 -1.06907 D24 0.98875 -0.00004 0.00000 -0.00546 -0.00546 0.98329 D25 0.65069 -0.00000 0.00000 -0.00656 -0.00656 0.64413 D26 2.79581 -0.00001 0.00000 -0.00655 -0.00655 2.78927 D27 -1.43468 -0.00002 0.00000 -0.00688 -0.00688 -1.44156 D28 -1.06432 0.00000 0.00000 -0.00572 -0.00572 -1.07004 D29 1.08081 -0.00000 0.00000 -0.00571 -0.00571 1.07509 D30 3.13350 -0.00002 0.00000 -0.00604 -0.00604 3.12745 D31 2.65087 -0.00003 0.00000 0.00034 0.00034 2.65121 D32 -1.58731 -0.00002 0.00000 0.00041 0.00041 -1.58690 D33 0.42047 0.00001 0.00000 0.00125 0.00124 0.42171 D34 0.70672 -0.00002 0.00000 0.00216 0.00215 0.70887 D35 -1.47072 0.00001 0.00000 0.00250 0.00249 -1.46822 D36 2.75908 0.00000 0.00000 0.00269 0.00269 2.76177 D37 -0.61034 -0.00000 0.00000 -0.00250 -0.00250 -0.61284 D38 2.32732 0.00003 0.00000 0.01227 0.01227 2.33958 D39 -1.82892 0.00011 0.00000 0.01309 0.01309 -1.81583 D40 0.28962 0.00007 0.00000 0.01261 0.01261 0.30222 D41 1.05262 0.00000 0.00000 0.00020 0.00020 1.05282 D42 -3.12080 -0.00002 0.00000 -0.00026 -0.00026 -3.12106 D43 -1.01297 -0.00001 0.00000 -0.00004 -0.00004 -1.01301 D44 -3.05180 0.00003 0.00000 0.00047 0.00047 -3.05133 D45 -0.94203 0.00000 0.00000 0.00001 0.00001 -0.94203 D46 1.16580 0.00001 0.00000 0.00023 0.00023 1.16603 D47 -1.12377 0.00002 0.00000 0.00022 0.00022 -1.12355 D48 0.98599 -0.00001 0.00000 -0.00024 -0.00024 0.98575 D49 3.09382 -0.00000 0.00000 -0.00002 -0.00002 3.09380 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.046293 0.001800 NO RMS Displacement 0.013806 0.001200 NO Predicted change in Energy=-4.546990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539805 -0.159398 0.266398 2 1 0 0.652771 0.076423 1.332721 3 1 0 1.494915 0.054392 -0.226962 4 6 0 -0.614567 0.616090 -0.366949 5 6 0 -0.518783 2.059193 -0.442830 6 1 0 -1.445585 2.553244 -0.722408 7 6 0 0.709484 2.670813 -1.062673 8 1 0 0.639026 3.758729 -1.131158 9 1 0 1.620166 2.409074 -0.517547 10 1 0 0.787757 2.245248 -2.073990 11 1 0 -1.581678 0.296879 0.038206 12 1 0 0.365246 -1.237913 0.177185 13 1 0 -0.599815 0.306402 -1.557225 14 8 0 -0.458017 -0.028089 -2.992808 15 6 0 -1.511002 0.626393 -3.576870 16 1 0 -1.211104 1.182362 -4.500161 17 6 0 -2.676322 -0.307554 -3.965923 18 1 0 -3.072608 -0.812339 -3.074737 19 1 0 -3.503070 0.231830 -4.451642 20 1 0 -2.322880 -1.086161 -4.654814 21 1 0 -1.945658 1.425450 -2.916251 22 17 0 -0.532032 2.978230 1.586058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097916 0.000000 3 H 1.096059 1.772654 0.000000 4 C 1.528098 2.187753 2.187468 0.000000 5 C 2.558468 2.908005 2.849703 1.448268 0.000000 6 H 3.503989 3.842044 3.890536 2.137641 1.086836 7 C 3.131344 3.531570 2.856741 2.541462 1.505631 8 H 4.161097 4.430605 3.907970 3.468673 2.168581 9 H 2.894616 3.130592 2.375848 2.869060 2.168664 10 H 3.364702 4.040755 2.951514 2.744933 2.098177 11 H 2.181960 2.591744 3.097505 1.096061 2.113502 12 H 1.096186 1.773532 1.763389 2.166436 3.469414 13 H 2.200296 3.158109 2.494194 1.229992 2.078634 14 O 3.411058 4.467100 3.386835 2.708249 3.295880 15 C 4.426510 5.393373 4.537027 3.332761 3.586032 16 H 5.252246 6.222511 5.182189 4.214257 4.208334 17 C 5.317703 6.269444 5.613382 4.249302 4.761161 18 H 4.963773 5.839010 5.451909 3.926129 4.657752 19 H 6.225576 7.124186 6.546698 5.017552 5.321259 20 H 5.768205 6.786508 5.956702 4.919531 5.557772 21 H 4.338033 5.159988 4.577076 2.987610 2.924965 22 Cl 3.568620 3.144586 3.993041 3.066065 2.227372 6 7 8 9 10 6 H 0.000000 7 C 2.184932 0.000000 8 H 2.442514 1.092344 0.000000 9 H 3.075969 1.093166 1.777842 0.000000 10 H 2.628584 1.099997 1.789323 1.772642 0.000000 11 H 2.385003 3.478063 4.275903 3.875827 3.724478 12 H 4.296657 4.115080 5.172345 3.918928 4.168779 13 H 2.541761 2.747596 3.692536 3.229625 2.439575 14 O 3.576771 3.517463 4.359958 4.047904 2.750317 15 C 3.444559 3.928282 4.518369 4.726693 3.188046 16 H 4.025632 4.209568 4.627183 5.038067 3.318354 17 C 4.496585 5.363135 5.963395 6.142571 4.700644 18 H 4.416764 5.521319 6.200677 6.240100 5.025212 19 H 4.850711 5.931219 6.373507 6.816527 5.302667 20 H 5.429432 6.017770 6.682963 6.699348 5.237843 21 H 2.516931 3.469361 3.912971 4.408674 2.975405 22 Cl 2.518771 2.941367 3.060035 3.062849 3.959173 11 12 13 14 15 11 H 0.000000 12 H 2.483026 0.000000 13 H 1.873378 2.514842 0.000000 14 O 3.248886 3.491460 1.480841 0.000000 15 C 3.630750 4.592263 2.238666 1.370494 0.000000 16 H 4.638769 5.497288 3.130791 2.074715 1.118707 17 C 4.194834 5.223222 3.238927 2.438428 1.543240 18 H 3.625417 4.751311 3.109522 2.730906 2.181903 19 H 4.884128 6.208869 4.100256 3.386458 2.211162 20 H 4.948395 5.531480 3.808312 2.712839 2.180356 21 H 3.183547 4.690750 2.215968 2.081277 1.124204 22 Cl 3.269136 4.534964 4.125952 5.478087 5.757199 16 17 18 19 20 16 H 0.000000 17 C 2.156878 0.000000 18 H 3.078289 1.098209 0.000000 19 H 2.481728 1.100169 1.780858 0.000000 20 H 2.531039 1.098053 1.770230 1.780794 0.000000 21 H 1.762791 2.153830 2.510544 2.491522 3.077838 22 Cl 6.381875 6.798445 6.522726 7.267984 7.659954 21 22 21 H 0.000000 22 Cl 4.967922 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 0.766716 2.109840 0.000796 2 1 0 1.804871 2.283977 -0.311179 3 1 0 0.723236 2.210838 1.091325 4 6 0 0.254950 0.747727 -0.465925 5 6 0 0.876552 -0.445319 0.070479 6 1 0 0.599868 -1.361790 -0.444051 7 6 0 0.986458 -0.594085 1.564706 8 1 0 1.404548 -1.561052 1.853483 9 1 0 1.588097 0.199914 2.014825 10 1 0 -0.036897 -0.506110 1.958405 11 1 0 0.172618 0.703359 -1.557989 12 1 0 0.149641 2.911156 -0.421977 13 1 0 -0.884570 0.655745 -0.012146 14 8 0 -2.205492 0.567768 0.651415 15 6 0 -2.701770 -0.632154 0.213068 16 1 0 -3.139736 -1.243152 1.041545 17 6 0 -3.790328 -0.488367 -0.871347 18 1 0 -3.383777 0.026569 -1.752040 19 1 0 -4.191206 -1.460124 -1.195933 20 1 0 -4.623963 0.117403 -0.492118 21 1 0 -1.905974 -1.300168 -0.216234 22 17 0 3.000689 -0.612033 -0.578700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4884439 0.6047753 0.5764437 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 447.1912785015 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999948 0.010231 0.000448 0.000310 Ang= 1.17 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= 8947587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1723. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1715 1626. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1723. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1715 1626. Error on total polarization charges = 0.01124 SCF Done: E(RB3LYP) = -772.563613271 A.U. after 9 cycles NFock= 9 Conv=0.45D-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=79364586. 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 1.23D+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= 2.93D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.36D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.87D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.65D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.80D-13 9.04D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.07D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 132.35 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 0.000001689 0.000004063 -0.000042368 2 1 -0.000012155 -0.000018183 0.000007558 3 1 -0.000001190 0.000006440 -0.000002466 4 6 0.000004159 0.000014729 0.000021252 5 6 -0.000000911 -0.000012408 -0.000015267 6 1 -0.000001852 -0.000006868 0.000005822 7 6 0.000004660 -0.000009958 -0.000024551 8 1 -0.000008639 0.000013457 0.000021897 9 1 0.000007322 0.000014572 -0.000011197 10 1 -0.000037421 0.000044251 0.000043763 11 1 0.000002661 0.000004229 0.000000691 12 1 0.000008688 0.000003337 0.000003335 13 1 -0.000007103 -0.000023502 -0.000014737 14 8 0.000020249 -0.000019567 -0.000015304 15 6 -0.000045654 -0.000003156 0.000022796 16 1 -0.000018923 0.000000138 -0.000008134 17 6 0.000034134 -0.000008366 0.000025509 18 1 0.000002857 0.000009685 -0.000027184 19 1 -0.000002772 -0.000001506 -0.000000368 20 1 0.000023489 -0.000019113 0.000009448 21 1 -0.000004889 -0.000003231 0.000000193 22 17 0.000031600 0.000010958 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045654 RMS 0.000017661 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155946 RMS 0.000028154 Search for a saddle point. Step number 17 out of a maximum of 122 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 0 0 0 0 Eigenvalues --- -0.02616 0.00120 0.00167 0.00244 0.00326 Eigenvalues --- 0.00430 0.00818 0.01294 0.01627 0.02455 Eigenvalues --- 0.02893 0.03147 0.03725 0.04257 0.04505 Eigenvalues --- 0.04573 0.04675 0.04723 0.04905 0.05024 Eigenvalues --- 0.05351 0.05599 0.05870 0.06278 0.07700 Eigenvalues --- 0.08527 0.09013 0.09975 0.10498 0.10691 Eigenvalues --- 0.11817 0.12104 0.12269 0.12314 0.13023 Eigenvalues --- 0.13748 0.15314 0.15600 0.16300 0.17098 Eigenvalues --- 0.19958 0.23544 0.25723 0.26406 0.27007 Eigenvalues --- 0.27582 0.29413 0.31725 0.33006 0.33082 Eigenvalues --- 0.33203 0.33297 0.33524 0.33561 0.33933 Eigenvalues --- 0.34523 0.34806 0.35886 0.38253 0.42464 Eigenvectors required to have negative eigenvalues: R15 R10 R7 D11 R5 1 -0.65729 0.53538 0.29970 -0.12183 -0.12065 A40 A25 D13 A18 A17 1 0.11886 0.10532 0.10186 -0.09069 -0.07897 RFO step: Lambda0=1.266998466D-08 Lambda=-3.60013053D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01136884 RMS(Int)= 0.00004004 Iteration 2 RMS(Cart)= 0.00006199 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07476 0.00000 0.00000 0.00004 0.00004 2.07480 R2 2.07125 -0.00001 0.00000 -0.00004 -0.00004 2.07121 R3 2.88769 -0.00003 0.00000 -0.00012 -0.00012 2.88757 R4 2.07149 -0.00000 0.00000 0.00002 0.00002 2.07151 R5 2.73683 0.00004 0.00000 0.00003 0.00003 2.73686 R6 2.07126 -0.00000 0.00000 0.00004 0.00004 2.07129 R7 2.32435 0.00003 0.00000 0.00098 0.00098 2.32533 R8 2.05382 -0.00000 0.00000 0.00016 0.00016 2.05398 R9 2.84523 0.00002 0.00000 0.00002 0.00002 2.84525 R10 4.20912 0.00002 0.00000 -0.00186 -0.00186 4.20727 R11 2.06423 0.00001 0.00000 0.00000 0.00000 2.06424 R12 2.06578 0.00000 0.00000 0.00001 0.00001 2.06579 R13 2.07869 -0.00006 0.00000 -0.00019 -0.00019 2.07851 R14 5.78263 -0.00002 0.00000 -0.00826 -0.00826 5.77437 R15 2.79838 0.00001 0.00000 -0.00202 -0.00202 2.79636 R16 2.58986 -0.00000 0.00000 0.00028 0.00028 2.59014 R17 2.11405 0.00000 0.00000 -0.00001 -0.00001 2.11404 R18 2.91630 -0.00004 0.00000 -0.00010 -0.00010 2.91620 R19 2.12444 -0.00000 0.00000 -0.00014 -0.00014 2.12429 R20 2.07531 -0.00003 0.00000 -0.00003 -0.00003 2.07529 R21 2.07902 0.00000 0.00000 0.00001 0.00001 2.07903 R22 2.07502 0.00001 0.00000 -0.00000 -0.00000 2.07501 A1 1.88138 0.00001 0.00000 0.00009 0.00009 1.88147 A2 1.95117 -0.00000 0.00000 -0.00007 -0.00007 1.95110 A3 1.88258 -0.00001 0.00000 -0.00023 -0.00023 1.88235 A4 1.95275 0.00000 0.00000 0.00025 0.00025 1.95301 A5 1.86925 0.00000 0.00000 0.00005 0.00005 1.86929 A6 1.92333 -0.00000 0.00000 -0.00009 -0.00009 1.92324 A7 2.06852 0.00001 0.00000 0.00074 0.00074 2.06926 A8 1.94502 0.00000 0.00000 -0.00039 -0.00039 1.94463 A9 1.83822 -0.00007 0.00000 -0.00052 -0.00052 1.83770 A10 1.94757 -0.00002 0.00000 -0.00022 -0.00022 1.94734 A11 1.77153 0.00007 0.00000 0.00010 0.00010 1.77163 A12 1.87022 0.00001 0.00000 0.00031 0.00031 1.87053 A13 1.99329 -0.00001 0.00000 -0.00068 -0.00068 1.99261 A14 2.07179 0.00005 0.00000 0.00063 0.00063 2.07242 A15 1.94230 -0.00001 0.00000 0.00063 0.00063 1.94293 A16 1.98788 -0.00002 0.00000 -0.00085 -0.00085 1.98704 A17 1.61249 0.00002 0.00000 0.00102 0.00102 1.61351 A18 1.78466 -0.00003 0.00000 -0.00049 -0.00050 1.78417 A19 1.95818 0.00002 0.00000 -0.00025 -0.00025 1.95793 A20 1.95740 0.00002 0.00000 0.00044 0.00044 1.95784 A21 1.85395 -0.00002 0.00000 -0.00042 -0.00041 1.85354 A22 1.90018 -0.00002 0.00000 -0.00004 -0.00004 1.90014 A23 1.90949 -0.00000 0.00000 0.00004 0.00004 1.90953 A24 1.88237 0.00001 0.00000 0.00024 0.00024 1.88261 A25 1.28177 -0.00000 0.00000 0.00247 0.00247 1.28424 A26 1.80463 0.00009 0.00000 0.00043 0.00043 1.80506 A27 1.96393 0.00002 0.00000 -0.00000 -0.00000 1.96393 A28 1.98079 -0.00007 0.00000 -0.00033 -0.00033 1.98046 A29 1.96716 0.00003 0.00000 0.00003 0.00003 1.96719 A30 1.87038 -0.00001 0.00000 -0.00022 -0.00022 1.87017 A31 1.80842 -0.00000 0.00000 0.00019 0.00019 1.80861 A32 1.86120 0.00003 0.00000 0.00038 0.00038 1.86158 A33 1.92418 0.00002 0.00000 0.00012 0.00012 1.92430 A34 1.96280 -0.00000 0.00000 0.00003 0.00003 1.96283 A35 1.92222 -0.00002 0.00000 -0.00016 -0.00016 1.92205 A36 1.88857 -0.00001 0.00000 0.00007 0.00007 1.88864 A37 1.87479 -0.00000 0.00000 -0.00004 -0.00004 1.87475 A38 1.88867 0.00001 0.00000 -0.00001 -0.00001 1.88865 A39 0.78714 0.00001 0.00000 0.00129 0.00129 0.78843 A40 3.07291 0.00000 0.00000 0.00198 0.00198 3.07489 A41 3.08695 -0.00016 0.00000 -0.00069 -0.00069 3.08626 D1 1.13122 -0.00001 0.00000 0.00644 0.00644 1.13766 D2 -1.16473 0.00001 0.00000 0.00646 0.00646 -1.15827 D3 3.09631 0.00004 0.00000 0.00658 0.00658 3.10289 D4 -0.98094 -0.00002 0.00000 0.00619 0.00619 -0.97475 D5 3.00629 -0.00000 0.00000 0.00621 0.00621 3.01250 D6 0.98415 0.00003 0.00000 0.00634 0.00634 0.99048 D7 -3.05858 -0.00002 0.00000 0.00603 0.00603 -3.05255 D8 0.92865 -0.00001 0.00000 0.00605 0.00605 0.93471 D9 -1.09349 0.00002 0.00000 0.00618 0.00618 -1.08731 D10 -2.94354 0.00001 0.00000 0.00224 0.00224 -2.94129 D11 0.91690 0.00000 0.00000 0.00380 0.00380 0.92070 D12 -1.14662 0.00001 0.00000 0.00348 0.00348 -1.14314 D13 -0.64872 0.00000 0.00000 0.00215 0.00215 -0.64657 D14 -3.07146 -0.00001 0.00000 0.00370 0.00370 -3.06776 D15 1.14820 0.00001 0.00000 0.00339 0.00339 1.15158 D16 1.33821 0.00004 0.00000 0.00247 0.00247 1.34068 D17 -1.08454 0.00003 0.00000 0.00402 0.00402 -1.08052 D18 3.13512 0.00005 0.00000 0.00371 0.00371 3.13883 D19 3.11125 -0.00005 0.00000 -0.01727 -0.01727 3.09398 D20 -1.02449 -0.00006 0.00000 -0.01631 -0.01631 -1.04080 D21 1.02996 0.00000 0.00000 -0.01621 -0.01621 1.01375 D22 3.06899 0.00001 0.00000 0.00359 0.00359 3.07258 D23 -1.06907 0.00001 0.00000 0.00368 0.00368 -1.06539 D24 0.98329 0.00002 0.00000 0.00395 0.00395 0.98724 D25 0.64413 0.00000 0.00000 0.00508 0.00508 0.64921 D26 2.78927 0.00000 0.00000 0.00516 0.00516 2.79443 D27 -1.44156 0.00001 0.00000 0.00544 0.00544 -1.43612 D28 -1.07004 0.00000 0.00000 0.00440 0.00440 -1.06564 D29 1.07509 0.00000 0.00000 0.00449 0.00449 1.07958 D30 3.12745 0.00001 0.00000 0.00476 0.00476 3.13221 D31 2.65121 0.00003 0.00000 -0.00017 -0.00017 2.65105 D32 -1.58690 0.00002 0.00000 -0.00029 -0.00029 -1.58719 D33 0.42171 -0.00001 0.00000 -0.00097 -0.00097 0.42074 D34 0.70887 0.00001 0.00000 -0.00176 -0.00176 0.70711 D35 -1.46822 -0.00001 0.00000 -0.00211 -0.00212 -1.47034 D36 2.76177 -0.00000 0.00000 -0.00240 -0.00240 2.75936 D37 -0.61284 0.00000 0.00000 0.00196 0.00196 -0.61089 D38 2.33958 0.00001 0.00000 -0.00184 -0.00184 2.33774 D39 -1.81583 -0.00003 0.00000 -0.00238 -0.00238 -1.81821 D40 0.30222 -0.00002 0.00000 -0.00211 -0.00211 0.30012 D41 1.05282 0.00002 0.00000 0.00011 0.00011 1.05293 D42 -3.12106 0.00002 0.00000 0.00030 0.00030 -3.12076 D43 -1.01301 0.00002 0.00000 0.00019 0.00019 -1.01282 D44 -3.05133 -0.00000 0.00000 -0.00028 -0.00028 -3.05161 D45 -0.94203 -0.00000 0.00000 -0.00009 -0.00009 -0.94211 D46 1.16603 0.00000 0.00000 -0.00020 -0.00020 1.16583 D47 -1.12355 0.00000 0.00000 0.00001 0.00001 -1.12354 D48 0.98575 0.00000 0.00000 0.00020 0.00020 0.98595 D49 3.09380 0.00001 0.00000 0.00009 0.00009 3.09389 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.039162 0.001800 NO RMS Displacement 0.011363 0.001200 NO Predicted change in Energy=-1.793723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532415 -0.161439 0.264297 2 1 0 0.640322 0.065035 1.333191 3 1 0 1.490877 0.053197 -0.222099 4 6 0 -0.616116 0.622936 -0.368569 5 6 0 -0.512847 2.065791 -0.439471 6 1 0 -1.437538 2.565008 -0.717187 7 6 0 0.717201 2.674014 -1.059157 8 1 0 0.653023 3.762779 -1.119923 9 1 0 1.628260 2.403141 -0.519141 10 1 0 0.788987 2.254941 -2.073554 11 1 0 -1.585702 0.307544 0.033706 12 1 0 0.354750 -1.238604 0.165305 13 1 0 -0.600266 0.316845 -1.560295 14 8 0 -0.458043 -0.015917 -2.995133 15 6 0 -1.518821 0.627585 -3.577642 16 1 0 -1.225862 1.187946 -4.500501 17 6 0 -2.673384 -0.319261 -3.967381 18 1 0 -3.063391 -0.829902 -3.076779 19 1 0 -3.506533 0.211107 -4.452104 20 1 0 -2.311108 -1.092730 -4.657466 21 1 0 -1.961965 1.420745 -2.915687 22 17 0 -0.518212 2.978539 1.591212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097939 0.000000 3 H 1.096038 1.772714 0.000000 4 C 1.528034 2.187665 2.187574 0.000000 5 C 2.558987 2.911212 2.848279 1.448282 0.000000 6 H 3.503932 3.843359 3.889720 2.137266 1.086921 7 C 3.134560 3.540623 2.857958 2.541961 1.505643 8 H 4.162944 4.437482 3.907568 3.468986 2.168418 9 H 2.896847 3.142275 2.372624 2.868628 2.168983 10 H 3.371983 4.052617 2.961116 2.746768 2.097803 11 H 2.181637 2.588949 3.097656 1.096081 2.113373 12 H 1.096197 1.773411 1.763411 2.166319 3.469511 13 H 2.200194 3.158279 2.496629 1.230510 2.079110 14 O 3.409701 4.466245 3.390100 2.707759 3.296652 15 C 4.426129 5.393945 4.543993 3.333624 3.595627 16 H 5.255062 6.227000 5.193558 4.214723 4.215562 17 C 5.311229 6.262938 5.613103 4.251063 4.775200 18 H 4.953731 5.828056 5.447056 3.928651 4.673939 19 H 6.220637 7.119507 6.549197 5.019898 5.338842 20 H 5.759920 6.777856 5.953211 4.920483 5.567897 21 H 4.340223 5.163604 4.587779 2.989250 2.940692 22 Cl 3.567070 3.145994 3.985244 3.065810 2.226390 6 7 8 9 10 6 H 0.000000 7 C 2.184427 0.000000 8 H 2.442805 1.092347 0.000000 9 H 3.076449 1.093168 1.777820 0.000000 10 H 2.625507 1.099899 1.789267 1.772721 0.000000 11 H 2.383681 3.478202 4.275675 3.876431 3.724520 12 H 4.296342 4.115733 5.172486 3.918239 4.172039 13 H 2.542850 2.746470 3.693118 3.225361 2.439195 14 O 3.579053 3.516380 4.362273 4.041662 2.749762 15 C 3.455780 3.940867 4.537260 4.734041 3.199461 16 H 4.031696 4.222173 4.646319 5.047171 3.329890 17 C 4.517752 5.377130 5.986322 6.148655 4.711805 18 H 4.442577 5.535440 6.223644 6.245451 5.036222 19 H 4.875571 5.951296 6.404663 6.829298 5.318482 20 H 5.446831 6.025516 6.698974 6.698169 5.243481 21 H 2.533330 3.492179 3.943102 4.426990 2.995465 22 Cl 2.518903 2.939972 3.055663 3.064639 3.957635 11 12 13 14 15 11 H 0.000000 12 H 2.484603 0.000000 13 H 1.874035 2.511807 0.000000 14 O 3.248092 3.484819 1.479770 0.000000 15 C 3.626118 4.582857 2.238301 1.370643 0.000000 16 H 4.632885 5.491468 3.129697 2.074841 1.118704 17 C 4.193403 5.205178 3.239833 2.438241 1.543188 18 H 3.626633 4.728830 3.111550 2.730765 2.181932 19 H 4.880715 6.191255 4.101236 3.386384 2.211140 20 H 4.949149 5.512459 3.808721 2.712329 2.180188 21 H 3.174855 4.683142 2.215831 2.081367 1.124128 22 Cl 3.271020 4.536472 4.125935 5.477677 5.765870 16 17 18 19 20 16 H 0.000000 17 C 2.156666 0.000000 18 H 3.078182 1.098195 0.000000 19 H 2.481535 1.100175 1.780896 0.000000 20 H 2.530588 1.098051 1.770192 1.780788 0.000000 21 H 1.762861 2.154019 2.510877 2.491886 3.077865 22 Cl 6.388737 6.813090 6.540053 7.287689 7.670442 21 22 21 H 0.000000 22 Cl 4.982296 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 0.760040 2.106947 0.023848 2 1 0 1.794085 2.292210 -0.295367 3 1 0 0.725837 2.193825 1.115902 4 6 0 0.253244 0.747566 -0.455871 5 6 0 0.881819 -0.448813 0.064794 6 1 0 0.608502 -1.359961 -0.461042 7 6 0 0.993582 -0.617195 1.556812 8 1 0 1.420692 -1.584228 1.831849 9 1 0 1.587882 0.175877 2.018182 10 1 0 -0.030521 -0.544437 1.951396 11 1 0 0.167464 0.715059 -1.548106 12 1 0 0.133846 2.909370 -0.383151 13 1 0 -0.884707 0.645733 0.001131 14 8 0 -2.202868 0.546629 0.666224 15 6 0 -2.706192 -0.639853 0.199762 16 1 0 -3.142387 -1.270221 1.014542 17 6 0 -3.800095 -0.463568 -0.874356 18 1 0 -3.396424 0.072474 -1.743689 19 1 0 -4.206927 -1.424929 -1.221713 20 1 0 -4.628989 0.135522 -0.474679 21 1 0 -1.915372 -1.299553 -0.250863 22 17 0 3.005623 -0.596488 -0.586713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4985951 0.6029148 0.5754154 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 447.0745358154 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999969 -0.007799 -0.000401 -0.000409 Ang= -0.90 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= 8999472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1724. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1237 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1724. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1729 1632. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563618546 A.U. after 9 cycles NFock= 9 Conv=0.41D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.51D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.39D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.91D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.68D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.84D-13 9.62D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.20D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 132.33 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 0.000012383 -0.000002873 0.000027468 2 1 0.000022399 0.000008217 -0.000009835 3 1 0.000009172 0.000001018 -0.000007954 4 6 0.000003710 -0.000010454 -0.000012109 5 6 -0.000001503 0.000005994 0.000013384 6 1 0.000001578 0.000000413 0.000002580 7 6 -0.000009846 0.000014009 0.000012098 8 1 -0.000002506 -0.000006899 -0.000015492 9 1 -0.000006996 -0.000002724 0.000003629 10 1 0.000015509 -0.000031794 -0.000032992 11 1 0.000004502 -0.000009198 0.000001432 12 1 0.000007694 -0.000002458 -0.000011331 13 1 0.000005530 0.000019565 0.000006705 14 8 -0.000020603 0.000001781 0.000016348 15 6 0.000031984 0.000000889 -0.000011850 16 1 0.000002556 0.000002109 0.000008255 17 6 -0.000020439 0.000009699 -0.000016286 18 1 -0.000011557 0.000011775 0.000015483 19 1 -0.000005634 -0.000003915 0.000008904 20 1 -0.000014820 0.000004569 -0.000003144 21 1 -0.000003045 0.000000479 0.000000191 22 17 -0.000020067 -0.000010205 0.000004514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032992 RMS 0.000012474 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079800 RMS 0.000019925 Search for a saddle point. Step number 18 out of a maximum of 122 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 0 0 0 0 0 Eigenvalues --- -0.02617 0.00136 0.00239 0.00340 0.00385 Eigenvalues --- 0.00567 0.00842 0.01280 0.01644 0.02456 Eigenvalues --- 0.02968 0.03141 0.03724 0.04270 0.04518 Eigenvalues --- 0.04614 0.04681 0.04722 0.04946 0.05034 Eigenvalues --- 0.05359 0.05701 0.05890 0.06324 0.07690 Eigenvalues --- 0.08541 0.09201 0.09961 0.10524 0.10699 Eigenvalues --- 0.11753 0.12131 0.12286 0.12315 0.13049 Eigenvalues --- 0.13740 0.15342 0.15626 0.16326 0.17088 Eigenvalues --- 0.19911 0.23699 0.25815 0.26422 0.27042 Eigenvalues --- 0.27622 0.29419 0.31733 0.33027 0.33091 Eigenvalues --- 0.33194 0.33298 0.33511 0.33562 0.33951 Eigenvalues --- 0.34522 0.34803 0.35859 0.38256 0.42557 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65895 0.53504 0.30227 -0.12099 -0.11992 A40 A25 D13 A18 A17 1 0.11350 0.10527 0.10267 -0.09051 -0.07829 RFO step: Lambda0=1.965758277D-09 Lambda=-2.72729743D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771351 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07480 -0.00000 0.00000 -0.00003 -0.00003 2.07478 R2 2.07121 0.00001 0.00000 0.00003 0.00003 2.07124 R3 2.88757 0.00003 0.00000 0.00009 0.00009 2.88766 R4 2.07151 0.00000 0.00000 -0.00001 -0.00001 2.07150 R5 2.73686 -0.00003 0.00000 -0.00003 -0.00003 2.73682 R6 2.07129 0.00000 0.00000 -0.00002 -0.00002 2.07127 R7 2.32533 -0.00002 0.00000 -0.00061 -0.00061 2.32471 R8 2.05398 0.00000 0.00000 -0.00011 -0.00011 2.05387 R9 2.84525 -0.00002 0.00000 -0.00001 -0.00001 2.84524 R10 4.20727 -0.00001 0.00000 0.00120 0.00120 4.20846 R11 2.06424 -0.00001 0.00000 -0.00000 -0.00000 2.06423 R12 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R13 2.07851 0.00004 0.00000 0.00013 0.00013 2.07864 R14 5.77437 0.00002 0.00000 0.00601 0.00601 5.78038 R15 2.79636 -0.00001 0.00000 0.00133 0.00133 2.79769 R16 2.59014 0.00001 0.00000 -0.00019 -0.00019 2.58995 R17 2.11404 -0.00000 0.00000 -0.00001 -0.00001 2.11404 R18 2.91620 0.00002 0.00000 0.00008 0.00008 2.91629 R19 2.12429 -0.00000 0.00000 0.00009 0.00009 2.12438 R20 2.07529 0.00001 0.00000 0.00003 0.00003 2.07531 R21 2.07903 -0.00000 0.00000 -0.00001 -0.00001 2.07902 R22 2.07501 -0.00000 0.00000 0.00001 0.00001 2.07502 A1 1.88147 -0.00001 0.00000 -0.00006 -0.00006 1.88141 A2 1.95110 0.00001 0.00000 0.00009 0.00009 1.95119 A3 1.88235 0.00000 0.00000 0.00015 0.00015 1.88250 A4 1.95301 -0.00001 0.00000 -0.00018 -0.00018 1.95283 A5 1.86929 -0.00000 0.00000 -0.00004 -0.00004 1.86925 A6 1.92324 0.00000 0.00000 0.00005 0.00005 1.92328 A7 2.06926 0.00001 0.00000 -0.00046 -0.00046 2.06881 A8 1.94463 0.00000 0.00000 0.00029 0.00029 1.94491 A9 1.83770 0.00004 0.00000 0.00034 0.00034 1.83804 A10 1.94734 -0.00000 0.00000 0.00018 0.00018 1.94753 A11 1.77163 -0.00005 0.00000 -0.00018 -0.00018 1.77145 A12 1.87053 0.00000 0.00000 -0.00020 -0.00020 1.87032 A13 1.99261 0.00001 0.00000 0.00044 0.00044 1.99306 A14 2.07242 -0.00003 0.00000 -0.00047 -0.00047 2.07195 A15 1.94293 0.00001 0.00000 -0.00037 -0.00037 1.94256 A16 1.98704 0.00001 0.00000 0.00057 0.00057 1.98761 A17 1.61351 -0.00001 0.00000 -0.00070 -0.00070 1.61281 A18 1.78417 0.00002 0.00000 0.00038 0.00038 1.78455 A19 1.95793 -0.00001 0.00000 0.00018 0.00018 1.95811 A20 1.95784 -0.00001 0.00000 -0.00031 -0.00031 1.95753 A21 1.85354 0.00001 0.00000 0.00023 0.00023 1.85377 A22 1.90014 0.00001 0.00000 0.00003 0.00003 1.90016 A23 1.90953 0.00001 0.00000 0.00000 0.00000 1.90953 A24 1.88261 -0.00000 0.00000 -0.00014 -0.00014 1.88247 A25 1.28424 0.00000 0.00000 -0.00184 -0.00184 1.28240 A26 1.80506 -0.00001 0.00000 -0.00017 -0.00017 1.80489 A27 1.96393 -0.00003 0.00000 -0.00006 -0.00006 1.96388 A28 1.98046 0.00008 0.00000 0.00022 0.00022 1.98067 A29 1.96719 -0.00002 0.00000 0.00001 0.00001 1.96720 A30 1.87017 -0.00000 0.00000 0.00018 0.00018 1.87035 A31 1.80861 0.00001 0.00000 -0.00011 -0.00011 1.80850 A32 1.86158 -0.00003 0.00000 -0.00027 -0.00027 1.86131 A33 1.92430 -0.00001 0.00000 -0.00011 -0.00011 1.92419 A34 1.96283 0.00000 0.00000 -0.00001 -0.00001 1.96282 A35 1.92205 0.00001 0.00000 0.00011 0.00011 1.92216 A36 1.88864 -0.00000 0.00000 -0.00006 -0.00006 1.88858 A37 1.87475 0.00001 0.00000 0.00005 0.00005 1.87480 A38 1.88865 -0.00001 0.00000 0.00003 0.00003 1.88868 A39 0.78843 -0.00001 0.00000 -0.00093 -0.00093 0.78749 A40 3.07489 0.00000 0.00000 -0.00141 -0.00141 3.07348 A41 3.08626 0.00006 0.00000 0.00030 0.00030 3.08656 D1 1.13766 0.00000 0.00000 -0.00416 -0.00416 1.13349 D2 -1.15827 -0.00000 0.00000 -0.00429 -0.00429 -1.16256 D3 3.10289 -0.00003 0.00000 -0.00439 -0.00439 3.09851 D4 -0.97475 0.00001 0.00000 -0.00403 -0.00403 -0.97878 D5 3.01250 0.00000 0.00000 -0.00415 -0.00415 3.00835 D6 0.99048 -0.00002 0.00000 -0.00425 -0.00425 0.98624 D7 -3.05255 0.00002 0.00000 -0.00389 -0.00389 -3.05644 D8 0.93471 0.00001 0.00000 -0.00401 -0.00401 0.93069 D9 -1.08731 -0.00001 0.00000 -0.00411 -0.00411 -1.09142 D10 -2.94129 -0.00001 0.00000 -0.00172 -0.00172 -2.94302 D11 0.92070 -0.00000 0.00000 -0.00269 -0.00269 0.91801 D12 -1.14314 -0.00002 0.00000 -0.00255 -0.00255 -1.14569 D13 -0.64657 0.00000 0.00000 -0.00155 -0.00155 -0.64812 D14 -3.06776 0.00001 0.00000 -0.00252 -0.00252 -3.07029 D15 1.15158 -0.00000 0.00000 -0.00238 -0.00238 1.14920 D16 1.34068 -0.00002 0.00000 -0.00181 -0.00181 1.33887 D17 -1.08052 -0.00002 0.00000 -0.00277 -0.00277 -1.08329 D18 3.13883 -0.00003 0.00000 -0.00263 -0.00263 3.13619 D19 3.09398 0.00006 0.00000 0.01129 0.01129 3.10527 D20 -1.04080 0.00008 0.00000 0.01062 0.01062 -1.03018 D21 1.01375 0.00003 0.00000 0.01057 0.01057 1.02433 D22 3.07258 -0.00001 0.00000 -0.00278 -0.00278 3.06980 D23 -1.06539 -0.00001 0.00000 -0.00283 -0.00283 -1.06822 D24 0.98724 -0.00002 0.00000 -0.00303 -0.00303 0.98421 D25 0.64921 -0.00000 0.00000 -0.00369 -0.00369 0.64552 D26 2.79443 -0.00000 0.00000 -0.00375 -0.00375 2.79067 D27 -1.43612 -0.00001 0.00000 -0.00395 -0.00395 -1.44007 D28 -1.06564 0.00000 0.00000 -0.00324 -0.00324 -1.06888 D29 1.07958 -0.00000 0.00000 -0.00330 -0.00330 1.07628 D30 3.13221 -0.00001 0.00000 -0.00350 -0.00350 3.12871 D31 2.65105 -0.00001 0.00000 0.00018 0.00018 2.65122 D32 -1.58719 -0.00001 0.00000 0.00025 0.00025 -1.58694 D33 0.42074 0.00000 0.00000 0.00072 0.00072 0.42146 D34 0.70711 -0.00001 0.00000 0.00128 0.00128 0.70838 D35 -1.47034 0.00000 0.00000 0.00153 0.00153 -1.46881 D36 2.75936 -0.00000 0.00000 0.00168 0.00168 2.76104 D37 -0.61089 0.00000 0.00000 -0.00144 -0.00144 -0.61233 D38 2.33774 -0.00000 0.00000 0.00249 0.00249 2.34024 D39 -1.81821 0.00003 0.00000 0.00285 0.00285 -1.81536 D40 0.30012 0.00003 0.00000 0.00267 0.00267 0.30278 D41 1.05293 0.00001 0.00000 0.00019 0.00019 1.05311 D42 -3.12076 -0.00001 0.00000 0.00002 0.00002 -3.12074 D43 -1.01282 -0.00000 0.00000 0.00013 0.00013 -1.01270 D44 -3.05161 0.00001 0.00000 0.00040 0.00040 -3.05121 D45 -0.94211 0.00000 0.00000 0.00023 0.00023 -0.94188 D46 1.16583 0.00001 0.00000 0.00034 0.00034 1.16617 D47 -1.12354 0.00000 0.00000 0.00023 0.00023 -1.12331 D48 0.98595 -0.00001 0.00000 0.00006 0.00006 0.98602 D49 3.09389 -0.00001 0.00000 0.00017 0.00017 3.09406 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.025628 0.001800 NO RMS Displacement 0.007718 0.001200 NO Predicted change in Energy=-1.362665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537328 -0.160241 0.265389 2 1 0 0.648589 0.072169 1.332649 3 1 0 1.493554 0.054031 -0.225583 4 6 0 -0.615141 0.618289 -0.367656 5 6 0 -0.516947 2.061324 -0.441672 6 1 0 -1.443028 2.557062 -0.720756 7 6 0 0.711991 2.671905 -1.061225 8 1 0 0.643467 3.760089 -1.127384 9 1 0 1.622685 2.407379 -0.517462 10 1 0 0.788437 2.248266 -2.073459 11 1 0 -1.583083 0.300195 0.036411 12 1 0 0.361804 -1.238304 0.172614 13 1 0 -0.599943 0.310094 -1.558514 14 8 0 -0.457633 -0.023495 -2.993878 15 6 0 -1.513311 0.627014 -3.577634 16 1 0 -1.215872 1.183592 -4.501343 17 6 0 -2.675351 -0.311395 -3.965727 18 1 0 -3.069497 -0.817094 -3.074111 19 1 0 -3.504225 0.224668 -4.451505 20 1 0 -2.319257 -1.089107 -4.654263 21 1 0 -1.950481 1.424757 -2.917136 22 17 0 -0.528040 2.978100 1.587867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097925 0.000000 3 H 1.096054 1.772677 0.000000 4 C 1.528083 2.187761 2.187502 0.000000 5 C 2.558668 2.909197 2.849216 1.448265 0.000000 6 H 3.504001 3.842659 3.890228 2.137503 1.086862 7 C 3.132325 3.534583 2.856992 2.541585 1.505637 8 H 4.161739 4.433119 3.907782 3.468745 2.168540 9 H 2.895432 3.134482 2.374893 2.868998 2.168760 10 H 3.366626 4.044321 2.954065 2.745291 2.098024 11 H 2.181875 2.590867 3.097569 1.096069 2.113477 12 H 1.096191 1.773490 1.763391 2.166390 3.469451 13 H 2.200277 3.158206 2.494995 1.230186 2.078708 14 O 3.410494 4.466735 3.387712 2.708087 3.296019 15 C 4.426478 5.393750 4.539360 3.333278 3.589462 16 H 5.253696 6.224704 5.186426 4.215188 4.211868 17 C 5.314743 6.266458 5.612662 4.249105 4.765235 18 H 4.959123 5.833909 5.449257 3.925441 4.661602 19 H 6.223455 7.122188 6.547161 5.017925 5.326903 20 H 5.764186 6.782315 5.954619 4.918761 5.560526 21 H 4.339340 5.161912 4.580908 2.988875 2.930556 22 Cl 3.568353 3.145477 3.990693 3.066002 2.227023 6 7 8 9 10 6 H 0.000000 7 C 2.184768 0.000000 8 H 2.442557 1.092345 0.000000 9 H 3.076089 1.093168 1.777835 0.000000 10 H 2.627660 1.099969 1.789324 1.772685 0.000000 11 H 2.384610 3.478099 4.275840 3.876074 3.724331 12 H 4.296548 4.115182 5.172355 3.918805 4.169296 13 H 2.541947 2.747110 3.692480 3.228384 2.439114 14 O 3.577339 3.516866 4.360244 4.045924 2.749684 15 C 3.448445 3.932665 4.524552 4.729568 3.192028 16 H 4.028754 4.214990 4.634553 5.042456 3.323463 17 C 4.502943 5.367522 5.970572 6.144540 4.704293 18 H 4.423642 5.524896 6.206968 6.241014 5.028061 19 H 4.858712 5.937966 6.383755 6.821006 5.308201 20 H 5.434593 6.020265 6.688147 6.699062 5.239883 21 H 2.522638 3.476857 3.922442 4.414917 2.981884 22 Cl 2.518773 2.940939 3.058843 3.063291 3.958671 11 12 13 14 15 11 H 0.000000 12 H 2.483569 0.000000 13 H 1.873619 2.513821 0.000000 14 O 3.248702 3.489113 1.480475 0.000000 15 C 3.629462 4.589098 2.238644 1.370543 0.000000 16 H 4.637504 5.495499 3.130912 2.074713 1.118699 17 C 4.193351 5.216257 3.238556 2.438371 1.543232 18 H 3.623963 4.742622 3.109066 2.730947 2.181903 19 H 4.882405 6.202334 4.100189 3.386441 2.211170 20 H 4.947174 5.523503 3.807554 2.712573 2.180310 21 H 3.181675 4.688828 2.216367 2.081326 1.124175 22 Cl 3.269756 4.535728 4.125910 5.477857 5.760274 16 17 18 19 20 16 H 0.000000 17 C 2.156838 0.000000 18 H 3.078256 1.098208 0.000000 19 H 2.481649 1.100171 1.780862 0.000000 20 H 2.531008 1.098053 1.770235 1.780805 0.000000 21 H 1.762817 2.153881 2.510525 2.491711 3.077843 22 Cl 6.385284 6.802509 6.526603 7.274137 7.662559 21 22 21 H 0.000000 22 Cl 4.973053 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 0.764164 2.108991 0.007931 2 1 0 1.800918 2.286963 -0.306564 3 1 0 0.723786 2.205554 1.098976 4 6 0 0.254269 0.747553 -0.462737 5 6 0 0.878296 -0.446405 0.068795 6 1 0 0.602691 -1.361318 -0.449129 7 6 0 0.988902 -0.601113 1.562373 8 1 0 1.409713 -1.568142 1.846959 9 1 0 1.588401 0.192610 2.015827 10 1 0 -0.034671 -0.517687 1.956417 11 1 0 0.170744 0.706809 -1.554859 12 1 0 0.143859 2.910479 -0.409769 13 1 0 -0.884710 0.652219 -0.007770 14 8 0 -2.204564 0.560661 0.656615 15 6 0 -2.703465 -0.634866 0.209177 16 1 0 -3.141841 -1.251557 1.033196 17 6 0 -3.792837 -0.480280 -0.872922 18 1 0 -3.386133 0.040724 -1.749966 19 1 0 -4.196116 -1.448605 -1.204717 20 1 0 -4.624774 0.124244 -0.488015 21 1 0 -1.909351 -1.300903 -0.226191 22 17 0 3.002237 -0.607057 -0.581354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4914139 0.6042002 0.5761680 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 447.1553411224 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005348 0.000281 0.000261 Ang= 0.61 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1437 915. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 528. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 1265 260. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563616314 A.U. after 8 cycles NFock= 8 Conv=0.89D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.90D-05. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.66D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.80D-13 9.06D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.08D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 132.34 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 0.000004165 0.000003311 -0.000024207 2 1 -0.000002400 -0.000008502 0.000001569 3 1 0.000001346 0.000004982 -0.000003279 4 6 0.000003512 0.000006034 0.000009132 5 6 -0.000000911 -0.000006598 -0.000007844 6 1 -0.000002318 -0.000004661 0.000004576 7 6 0.000002103 -0.000003918 -0.000012050 8 1 -0.000006882 0.000008064 0.000011083 9 1 0.000003026 0.000008838 -0.000006799 10 1 -0.000019837 0.000025019 0.000020403 11 1 0.000003777 0.000000471 0.000000957 12 1 0.000008457 0.000001951 -0.000000105 13 1 -0.000002431 -0.000012876 -0.000007273 14 8 0.000011422 -0.000008370 -0.000009323 15 6 -0.000025459 -0.000001537 0.000011888 16 1 -0.000013003 0.000001348 -0.000003269 17 6 0.000015510 -0.000004112 0.000016331 18 1 0.000002124 -0.000001102 -0.000012248 19 1 -0.000003556 -0.000002359 0.000002241 20 1 0.000009100 -0.000007762 0.000004933 21 1 -0.000004478 -0.000002377 0.000002909 22 17 0.000016733 0.000004153 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025459 RMS 0.000009347 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064359 RMS 0.000012907 Search for a saddle point. Step number 19 out of a maximum of 122 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 0 0 0 0 0 0 Eigenvalues --- -0.02616 0.00138 0.00217 0.00272 0.00335 Eigenvalues --- 0.00479 0.00827 0.01291 0.01634 0.02456 Eigenvalues --- 0.02920 0.03146 0.03726 0.04260 0.04511 Eigenvalues --- 0.04585 0.04677 0.04723 0.04920 0.05030 Eigenvalues --- 0.05353 0.05635 0.05879 0.06289 0.07698 Eigenvalues --- 0.08534 0.09098 0.09966 0.10505 0.10694 Eigenvalues --- 0.11803 0.12108 0.12272 0.12315 0.13030 Eigenvalues --- 0.13747 0.15331 0.15612 0.16304 0.17094 Eigenvalues --- 0.19945 0.23623 0.25748 0.26414 0.27021 Eigenvalues --- 0.27600 0.29413 0.31727 0.33012 0.33082 Eigenvalues --- 0.33200 0.33298 0.33520 0.33561 0.33936 Eigenvalues --- 0.34522 0.34806 0.35878 0.38263 0.42502 Eigenvectors required to have negative eigenvalues: R15 R10 R7 D11 R5 1 -0.65798 0.53523 0.30067 -0.12119 -0.12080 A40 A25 D13 A18 A17 1 0.11695 0.10524 0.10210 -0.09064 -0.07875 RFO step: Lambda0=2.683150318D-09 Lambda=-8.10780738D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444733 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07478 0.00000 0.00000 0.00002 0.00002 2.07479 R2 2.07124 -0.00000 0.00000 -0.00002 -0.00002 2.07122 R3 2.88766 -0.00001 0.00000 -0.00006 -0.00006 2.88760 R4 2.07150 -0.00000 0.00000 0.00001 0.00001 2.07151 R5 2.73682 0.00002 0.00000 0.00004 0.00004 2.73687 R6 2.07127 -0.00000 0.00000 0.00002 0.00002 2.07129 R7 2.32471 0.00001 0.00000 0.00033 0.00033 2.32504 R8 2.05387 -0.00000 0.00000 0.00007 0.00007 2.05394 R9 2.84524 0.00001 0.00000 0.00001 0.00001 2.84526 R10 4.20846 0.00001 0.00000 -0.00085 -0.00085 4.20761 R11 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R12 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R13 2.07864 -0.00003 0.00000 -0.00009 -0.00009 2.07855 R14 5.78038 -0.00001 0.00000 -0.00390 -0.00390 5.77647 R15 2.79769 0.00000 0.00000 -0.00076 -0.00076 2.79693 R16 2.58995 -0.00000 0.00000 0.00011 0.00011 2.59006 R17 2.11404 0.00000 0.00000 0.00001 0.00001 2.11405 R18 2.91629 -0.00002 0.00000 -0.00006 -0.00006 2.91623 R19 2.12438 -0.00000 0.00000 -0.00005 -0.00005 2.12433 R20 2.07531 -0.00001 0.00000 -0.00003 -0.00003 2.07529 R21 2.07902 0.00000 0.00000 0.00001 0.00001 2.07903 R22 2.07502 0.00000 0.00000 -0.00000 -0.00000 2.07502 A1 1.88141 0.00001 0.00000 0.00005 0.00005 1.88146 A2 1.95119 -0.00000 0.00000 -0.00003 -0.00003 1.95116 A3 1.88250 -0.00000 0.00000 -0.00011 -0.00011 1.88239 A4 1.95283 0.00000 0.00000 0.00010 0.00010 1.95293 A5 1.86925 0.00000 0.00000 0.00002 0.00002 1.86927 A6 1.92328 -0.00000 0.00000 -0.00004 -0.00004 1.92324 A7 2.06881 0.00000 0.00000 0.00030 0.00030 2.06911 A8 1.94491 0.00000 0.00000 -0.00018 -0.00018 1.94473 A9 1.83804 -0.00003 0.00000 -0.00031 -0.00031 1.83773 A10 1.94753 -0.00001 0.00000 -0.00013 -0.00013 1.94740 A11 1.77145 0.00004 0.00000 0.00019 0.00019 1.77164 A12 1.87032 0.00000 0.00000 0.00015 0.00015 1.87047 A13 1.99306 -0.00001 0.00000 -0.00029 -0.00029 1.99277 A14 2.07195 0.00002 0.00000 0.00032 0.00032 2.07226 A15 1.94256 -0.00001 0.00000 0.00024 0.00024 1.94280 A16 1.98761 -0.00001 0.00000 -0.00036 -0.00036 1.98724 A17 1.61281 0.00001 0.00000 0.00046 0.00046 1.61327 A18 1.78455 -0.00001 0.00000 -0.00027 -0.00027 1.78427 A19 1.95811 0.00001 0.00000 -0.00013 -0.00013 1.95798 A20 1.95753 0.00001 0.00000 0.00018 0.00018 1.95771 A21 1.85377 -0.00001 0.00000 -0.00012 -0.00012 1.85365 A22 1.90016 -0.00001 0.00000 -0.00003 -0.00003 1.90013 A23 1.90953 -0.00000 0.00000 0.00001 0.00001 1.90954 A24 1.88247 0.00000 0.00000 0.00009 0.00009 1.88256 A25 1.28240 -0.00000 0.00000 0.00114 0.00114 1.28354 A26 1.80489 0.00003 0.00000 0.00018 0.00018 1.80507 A27 1.96388 0.00001 0.00000 0.00004 0.00004 1.96392 A28 1.98067 -0.00003 0.00000 -0.00012 -0.00012 1.98055 A29 1.96720 0.00001 0.00000 0.00000 0.00000 1.96720 A30 1.87035 -0.00001 0.00000 -0.00014 -0.00014 1.87021 A31 1.80850 -0.00000 0.00000 0.00006 0.00006 1.80856 A32 1.86131 0.00002 0.00000 0.00017 0.00017 1.86147 A33 1.92419 0.00001 0.00000 0.00011 0.00011 1.92430 A34 1.96282 -0.00000 0.00000 -0.00000 -0.00000 1.96282 A35 1.92216 -0.00001 0.00000 -0.00010 -0.00010 1.92206 A36 1.88858 -0.00000 0.00000 0.00001 0.00001 1.88859 A37 1.87480 -0.00000 0.00000 -0.00002 -0.00002 1.87478 A38 1.88868 0.00001 0.00000 -0.00000 -0.00000 1.88868 A39 0.78749 0.00001 0.00000 0.00060 0.00060 0.78810 A40 3.07348 -0.00000 0.00000 0.00085 0.00085 3.07433 A41 3.08656 -0.00006 0.00000 -0.00046 -0.00046 3.08610 D1 1.13349 -0.00000 0.00000 0.00290 0.00290 1.13640 D2 -1.16256 0.00000 0.00000 0.00299 0.00299 -1.15957 D3 3.09851 0.00002 0.00000 0.00309 0.00309 3.10159 D4 -0.97878 -0.00001 0.00000 0.00279 0.00279 -0.97598 D5 3.00835 -0.00000 0.00000 0.00288 0.00288 3.01124 D6 0.98624 0.00001 0.00000 0.00297 0.00297 0.98921 D7 -3.05644 -0.00001 0.00000 0.00273 0.00273 -3.05371 D8 0.93069 -0.00000 0.00000 0.00282 0.00282 0.93351 D9 -1.09142 0.00001 0.00000 0.00291 0.00291 -1.08852 D10 -2.94302 0.00000 0.00000 0.00107 0.00107 -2.94194 D11 0.91801 -0.00000 0.00000 0.00168 0.00168 0.91969 D12 -1.14569 0.00001 0.00000 0.00162 0.00162 -1.14408 D13 -0.64812 0.00000 0.00000 0.00096 0.00096 -0.64716 D14 -3.07029 -0.00000 0.00000 0.00157 0.00157 -3.06872 D15 1.14920 0.00000 0.00000 0.00150 0.00150 1.15070 D16 1.33887 0.00002 0.00000 0.00118 0.00118 1.34005 D17 -1.08329 0.00001 0.00000 0.00178 0.00178 -1.08151 D18 3.13619 0.00002 0.00000 0.00172 0.00172 3.13791 D19 3.10527 -0.00003 0.00000 -0.00618 -0.00618 3.09909 D20 -1.03018 -0.00003 0.00000 -0.00577 -0.00577 -1.03596 D21 1.02433 -0.00000 0.00000 -0.00565 -0.00565 1.01868 D22 3.06980 0.00001 0.00000 0.00170 0.00170 3.07150 D23 -1.06822 0.00001 0.00000 0.00170 0.00170 -1.06653 D24 0.98421 0.00001 0.00000 0.00184 0.00184 0.98605 D25 0.64552 0.00000 0.00000 0.00228 0.00228 0.64779 D26 2.79067 0.00000 0.00000 0.00227 0.00227 2.79295 D27 -1.44007 0.00001 0.00000 0.00241 0.00241 -1.43766 D28 -1.06888 0.00000 0.00000 0.00199 0.00199 -1.06689 D29 1.07628 0.00000 0.00000 0.00199 0.00199 1.07826 D30 3.12871 0.00001 0.00000 0.00213 0.00213 3.13084 D31 2.65122 0.00001 0.00000 -0.00009 -0.00009 2.65113 D32 -1.58694 0.00001 0.00000 -0.00013 -0.00013 -1.58707 D33 0.42146 -0.00000 0.00000 -0.00043 -0.00043 0.42102 D34 0.70838 0.00001 0.00000 -0.00077 -0.00077 0.70761 D35 -1.46881 -0.00000 0.00000 -0.00089 -0.00089 -1.46970 D36 2.76104 -0.00000 0.00000 -0.00099 -0.00099 2.76005 D37 -0.61233 0.00000 0.00000 0.00087 0.00087 -0.61146 D38 2.34024 0.00000 0.00000 -0.00172 -0.00172 2.33852 D39 -1.81536 -0.00002 0.00000 -0.00196 -0.00196 -1.81731 D40 0.30278 -0.00001 0.00000 -0.00183 -0.00183 0.30096 D41 1.05311 0.00001 0.00000 0.00033 0.00033 1.05344 D42 -3.12074 0.00001 0.00000 0.00042 0.00042 -3.12032 D43 -1.01270 0.00001 0.00000 0.00035 0.00035 -1.01235 D44 -3.05121 -0.00000 0.00000 0.00020 0.00020 -3.05101 D45 -0.94188 -0.00000 0.00000 0.00029 0.00029 -0.94159 D46 1.16617 -0.00000 0.00000 0.00022 0.00022 1.16638 D47 -1.12331 -0.00000 0.00000 0.00028 0.00028 -1.12303 D48 0.98602 0.00000 0.00000 0.00038 0.00037 0.98639 D49 3.09406 0.00000 0.00000 0.00030 0.00030 3.09436 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014519 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-4.040487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534572 -0.160955 0.264753 2 1 0 0.643863 0.067602 1.333058 3 1 0 1.492059 0.053850 -0.223496 4 6 0 -0.615731 0.621029 -0.367899 5 6 0 -0.514589 2.063973 -0.440132 6 1 0 -1.439960 2.561720 -0.718128 7 6 0 0.714762 2.673225 -1.060191 8 1 0 0.648729 3.761760 -1.123071 9 1 0 1.625882 2.404974 -0.518969 10 1 0 0.788112 2.252338 -2.073747 11 1 0 -1.584537 0.304537 0.035381 12 1 0 0.357954 -1.238491 0.167965 13 1 0 -0.600391 0.313953 -1.559223 14 8 0 -0.458101 -0.019524 -2.994199 15 6 0 -1.516411 0.627152 -3.577584 16 1 0 -1.221164 1.185811 -4.500750 17 6 0 -2.674214 -0.315897 -3.966966 18 1 0 -3.066691 -0.824036 -3.076018 19 1 0 -3.505106 0.216985 -4.452802 20 1 0 -2.314361 -1.091501 -4.655926 21 1 0 -1.957068 1.422383 -2.916421 22 17 0 -0.521562 2.978413 1.589985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097934 0.000000 3 H 1.096043 1.772706 0.000000 4 C 1.528053 2.187719 2.187539 0.000000 5 C 2.558888 2.910621 2.848537 1.448287 0.000000 6 H 3.503968 3.843216 3.889835 2.137357 1.086897 7 C 3.133771 3.538635 2.857512 2.541848 1.505644 8 H 4.162545 4.436147 3.907562 3.468910 2.168454 9 H 2.896406 3.139693 2.373394 2.868816 2.168896 10 H 3.369993 4.049717 2.958433 2.746246 2.097906 11 H 2.181724 2.589570 3.097629 1.096077 2.113413 12 H 1.096196 1.773433 1.763400 2.166340 3.469493 13 H 2.200129 3.158187 2.496031 1.230359 2.079013 14 O 3.409717 4.466214 3.388998 2.707880 3.296576 15 C 4.426195 5.393912 4.541968 3.333668 3.593287 16 H 5.254180 6.225916 5.190166 4.214972 4.214147 17 C 5.312980 6.264740 5.613209 4.250702 4.771407 18 H 4.956766 5.831225 5.448833 3.928019 4.669232 19 H 6.222312 7.121267 6.548688 5.019779 5.334424 20 H 5.761546 6.779568 5.953746 4.919886 5.564990 21 H 4.339942 5.163172 4.584889 2.989367 2.936731 22 Cl 3.567533 3.145957 3.987036 3.065849 2.226572 6 7 8 9 10 6 H 0.000000 7 C 2.184552 0.000000 8 H 2.442682 1.092347 0.000000 9 H 3.076300 1.093169 1.777818 0.000000 10 H 2.626352 1.099920 1.789292 1.772708 0.000000 11 H 2.384020 3.478180 4.275731 3.876329 3.724488 12 H 4.296425 4.115483 5.172411 3.918463 4.170875 13 H 2.542592 2.746785 3.692953 3.226575 2.439265 14 O 3.578739 3.516660 4.361686 4.043258 2.749843 15 C 3.453243 3.937235 4.531913 4.731784 3.195869 16 H 4.031033 4.218727 4.641199 5.044463 3.326411 17 C 4.512096 5.373021 5.979714 6.146759 4.708270 18 H 4.435003 5.531166 6.216742 6.243817 5.032707 19 H 4.869333 5.945605 6.395849 6.825641 5.313595 20 H 5.442136 6.023127 6.694408 6.698153 5.241588 21 H 2.529423 3.485523 3.934331 4.421627 2.989136 22 Cl 2.518824 2.940250 3.056778 3.063989 3.957950 11 12 13 14 15 11 H 0.000000 12 H 2.484308 0.000000 13 H 1.873870 2.512307 0.000000 14 O 3.248419 3.485844 1.480072 0.000000 15 C 3.627980 4.585085 2.238519 1.370601 0.000000 16 H 4.635209 5.492518 3.130188 2.074800 1.118707 17 C 4.194176 5.209883 3.239549 2.438292 1.543201 18 H 3.626467 4.735335 3.111001 2.731058 2.181945 19 H 4.882626 6.196220 4.101168 3.386400 2.211143 20 H 4.948729 5.516593 3.808223 2.712226 2.180209 21 H 3.178284 4.685405 2.216117 2.081358 1.124148 22 Cl 3.270523 4.536295 4.125902 5.477810 5.763847 16 17 18 19 20 16 H 0.000000 17 C 2.156712 0.000000 18 H 3.078200 1.098195 0.000000 19 H 2.481394 1.100174 1.780861 0.000000 20 H 2.530871 1.098053 1.770210 1.780805 0.000000 21 H 1.762844 2.153965 2.510605 2.491962 3.077848 22 Cl 6.387481 6.809265 6.535128 7.283015 7.667446 21 22 21 H 0.000000 22 Cl 4.978916 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 0.761745 2.107740 0.018012 2 1 0 1.796798 2.290399 -0.299413 3 1 0 0.725225 2.197957 1.109725 4 6 0 0.253814 0.747688 -0.458656 5 6 0 0.880473 -0.447941 0.066037 6 1 0 0.606349 -1.360394 -0.457062 7 6 0 0.991446 -0.611486 1.558653 8 1 0 1.416029 -1.578636 1.837167 9 1 0 1.587714 0.181677 2.017319 10 1 0 -0.032527 -0.534670 1.952864 11 1 0 0.169155 0.712277 -1.550885 12 1 0 0.137717 2.909912 -0.392784 13 1 0 -0.884622 0.648420 -0.002703 14 8 0 -2.203538 0.552590 0.662044 15 6 0 -2.705164 -0.637676 0.203582 16 1 0 -3.142121 -1.262363 1.022325 17 6 0 -3.797434 -0.470359 -0.873645 18 1 0 -3.392624 0.059034 -1.746515 19 1 0 -4.203196 -1.434623 -1.214136 20 1 0 -4.627275 0.131416 -0.480008 21 1 0 -1.913097 -1.300088 -0.240883 22 17 0 3.004441 -0.600519 -0.584428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4960580 0.6034082 0.5756698 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 447.1059800788 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003297 -0.000159 -0.000150 Ang= -0.38 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= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1713. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1109 157. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1713. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1723 1676. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563618636 A.U. after 8 cycles NFock= 8 Conv=0.52D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.38D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.91D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.67D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.83D-13 9.59D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.19D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 132.33 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 0.000007811 -0.000000548 0.000009571 2 1 0.000013591 0.000003962 -0.000006230 3 1 0.000006336 0.000002070 -0.000006172 4 6 0.000002883 -0.000005201 -0.000006006 5 6 -0.000000431 0.000002202 0.000006292 6 1 -0.000000617 -0.000001108 0.000002547 7 6 -0.000005779 0.000007231 0.000005139 8 1 -0.000003919 -0.000001501 -0.000006426 9 1 -0.000003529 0.000000745 -0.000000217 10 1 0.000005437 -0.000011225 -0.000015332 11 1 0.000004442 -0.000005951 0.000001294 12 1 0.000007522 -0.000000736 -0.000006978 13 1 0.000003169 0.000008210 0.000002678 14 8 -0.000010023 0.000006329 0.000004126 15 6 0.000011044 0.000000728 -0.000004267 16 1 -0.000001922 0.000001995 0.000004113 17 6 -0.000010681 0.000001759 -0.000005099 18 1 -0.000002041 -0.000001520 0.000010397 19 1 -0.000004581 -0.000003308 0.000006356 20 1 -0.000007770 0.000002770 -0.000000914 21 1 -0.000003216 -0.000000575 0.000002223 22 17 -0.000007725 -0.000006328 0.000002905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015332 RMS 0.000005860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034051 RMS 0.000008037 Search for a saddle point. Step number 20 out of a maximum of 122 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 0 0 0 0 0 0 0 Eigenvalues --- -0.02616 0.00138 0.00234 0.00326 0.00352 Eigenvalues --- 0.00535 0.00836 0.01283 0.01640 0.02456 Eigenvalues --- 0.02953 0.03144 0.03725 0.04268 0.04515 Eigenvalues --- 0.04597 0.04679 0.04722 0.04933 0.05030 Eigenvalues --- 0.05356 0.05667 0.05885 0.06302 0.07691 Eigenvalues --- 0.08538 0.09158 0.09957 0.10512 0.10695 Eigenvalues --- 0.11775 0.12114 0.12276 0.12316 0.13036 Eigenvalues --- 0.13744 0.15339 0.15621 0.16313 0.17091 Eigenvalues --- 0.19926 0.23662 0.25779 0.26419 0.27032 Eigenvalues --- 0.27614 0.29418 0.31730 0.33021 0.33088 Eigenvalues --- 0.33196 0.33300 0.33514 0.33562 0.33945 Eigenvalues --- 0.34522 0.34804 0.35866 0.38257 0.42529 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65854 0.53514 0.30163 -0.12092 -0.12030 A40 A25 D13 A18 A17 1 0.11506 0.10525 0.10251 -0.09057 -0.07845 RFO step: Lambda0=6.325977624D-10 Lambda=-3.71204488D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286437 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 -0.00000 0.00000 -0.00001 -0.00001 2.07478 R2 2.07122 0.00000 0.00000 0.00001 0.00001 2.07123 R3 2.88760 0.00001 0.00000 0.00004 0.00004 2.88764 R4 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 R5 2.73687 -0.00001 0.00000 -0.00002 -0.00002 2.73684 R6 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07128 R7 2.32504 -0.00001 0.00000 -0.00021 -0.00021 2.32483 R8 2.05394 0.00000 0.00000 -0.00004 -0.00004 2.05389 R9 2.84526 -0.00001 0.00000 -0.00001 -0.00001 2.84525 R10 4.20761 -0.00001 0.00000 0.00051 0.00051 4.20812 R11 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R12 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R13 2.07855 0.00002 0.00000 0.00006 0.00006 2.07861 R14 5.77647 0.00001 0.00000 0.00250 0.00250 5.77897 R15 2.79693 -0.00000 0.00000 0.00049 0.00049 2.79742 R16 2.59006 0.00000 0.00000 -0.00007 -0.00007 2.58999 R17 2.11405 -0.00000 0.00000 -0.00001 -0.00001 2.11404 R18 2.91623 0.00001 0.00000 0.00004 0.00004 2.91626 R19 2.12433 -0.00000 0.00000 0.00003 0.00003 2.12436 R20 2.07529 0.00001 0.00000 0.00002 0.00002 2.07530 R21 2.07903 -0.00000 0.00000 -0.00000 -0.00000 2.07902 R22 2.07502 -0.00000 0.00000 0.00000 0.00000 2.07502 A1 1.88146 -0.00000 0.00000 -0.00003 -0.00003 1.88143 A2 1.95116 0.00000 0.00000 0.00003 0.00003 1.95119 A3 1.88239 0.00000 0.00000 0.00006 0.00006 1.88245 A4 1.95293 -0.00000 0.00000 -0.00007 -0.00007 1.95286 A5 1.86927 -0.00000 0.00000 -0.00002 -0.00002 1.86926 A6 1.92324 0.00000 0.00000 0.00002 0.00002 1.92326 A7 2.06911 0.00000 0.00000 -0.00018 -0.00018 2.06893 A8 1.94473 0.00000 0.00000 0.00012 0.00012 1.94485 A9 1.83773 0.00002 0.00000 0.00018 0.00018 1.83791 A10 1.94740 0.00000 0.00000 0.00008 0.00008 1.94748 A11 1.77164 -0.00002 0.00000 -0.00013 -0.00013 1.77151 A12 1.87047 -0.00000 0.00000 -0.00009 -0.00009 1.87038 A13 1.99277 0.00000 0.00000 0.00018 0.00018 1.99295 A14 2.07226 -0.00001 0.00000 -0.00020 -0.00020 2.07206 A15 1.94280 0.00001 0.00000 -0.00014 -0.00014 1.94267 A16 1.98724 0.00001 0.00000 0.00023 0.00023 1.98747 A17 1.61327 -0.00001 0.00000 -0.00029 -0.00029 1.61298 A18 1.78427 0.00001 0.00000 0.00017 0.00017 1.78444 A19 1.95798 -0.00000 0.00000 0.00008 0.00008 1.95806 A20 1.95771 -0.00001 0.00000 -0.00012 -0.00012 1.95759 A21 1.85365 0.00000 0.00000 0.00007 0.00007 1.85372 A22 1.90013 0.00001 0.00000 0.00002 0.00002 1.90015 A23 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A24 1.88256 -0.00000 0.00000 -0.00005 -0.00005 1.88251 A25 1.28354 0.00000 0.00000 -0.00075 -0.00075 1.28280 A26 1.80507 -0.00001 0.00000 -0.00009 -0.00009 1.80498 A27 1.96392 -0.00001 0.00000 -0.00003 -0.00003 1.96389 A28 1.98055 0.00002 0.00000 0.00008 0.00008 1.98063 A29 1.96720 -0.00001 0.00000 0.00000 0.00000 1.96721 A30 1.87021 0.00000 0.00000 0.00008 0.00008 1.87029 A31 1.80856 0.00000 0.00000 -0.00004 -0.00004 1.80852 A32 1.86147 -0.00001 0.00000 -0.00011 -0.00011 1.86137 A33 1.92430 -0.00001 0.00000 -0.00005 -0.00005 1.92425 A34 1.96282 0.00000 0.00000 -0.00000 -0.00000 1.96281 A35 1.92206 0.00001 0.00000 0.00006 0.00006 1.92212 A36 1.88859 0.00000 0.00000 -0.00002 -0.00002 1.88857 A37 1.87478 0.00000 0.00000 0.00001 0.00001 1.87479 A38 1.88868 -0.00000 0.00000 0.00000 0.00000 1.88868 A39 0.78810 -0.00000 0.00000 -0.00039 -0.00039 0.78771 A40 3.07433 0.00000 0.00000 -0.00056 -0.00056 3.07376 A41 3.08610 0.00003 0.00000 0.00024 0.00024 3.08634 D1 1.13640 0.00000 0.00000 -0.00173 -0.00173 1.13467 D2 -1.15957 -0.00000 0.00000 -0.00180 -0.00180 -1.16137 D3 3.10159 -0.00001 0.00000 -0.00186 -0.00186 3.09973 D4 -0.97598 0.00001 0.00000 -0.00167 -0.00167 -0.97765 D5 3.01124 0.00000 0.00000 -0.00174 -0.00174 3.00950 D6 0.98921 -0.00001 0.00000 -0.00180 -0.00180 0.98741 D7 -3.05371 0.00001 0.00000 -0.00162 -0.00162 -3.05533 D8 0.93351 0.00000 0.00000 -0.00169 -0.00169 0.93182 D9 -1.08852 -0.00001 0.00000 -0.00175 -0.00175 -1.09027 D10 -2.94194 -0.00000 0.00000 -0.00072 -0.00072 -2.94266 D11 0.91969 0.00000 0.00000 -0.00108 -0.00108 0.91860 D12 -1.14408 -0.00001 0.00000 -0.00105 -0.00105 -1.14513 D13 -0.64716 0.00000 0.00000 -0.00063 -0.00063 -0.64779 D14 -3.06872 0.00000 0.00000 -0.00100 -0.00100 -3.06972 D15 1.15070 -0.00000 0.00000 -0.00097 -0.00097 1.14974 D16 1.34005 -0.00001 0.00000 -0.00076 -0.00076 1.33929 D17 -1.08151 -0.00001 0.00000 -0.00113 -0.00113 -1.08264 D18 3.13791 -0.00001 0.00000 -0.00110 -0.00110 3.13681 D19 3.09909 0.00002 0.00000 0.00398 0.00398 3.10308 D20 -1.03596 0.00002 0.00000 0.00372 0.00372 -1.03224 D21 1.01868 0.00001 0.00000 0.00365 0.00365 1.02233 D22 3.07150 -0.00001 0.00000 -0.00114 -0.00114 3.07037 D23 -1.06653 -0.00001 0.00000 -0.00114 -0.00114 -1.06767 D24 0.98605 -0.00001 0.00000 -0.00123 -0.00123 0.98482 D25 0.64779 -0.00000 0.00000 -0.00148 -0.00148 0.64631 D26 2.79295 -0.00000 0.00000 -0.00149 -0.00149 2.79146 D27 -1.43766 -0.00000 0.00000 -0.00158 -0.00158 -1.43924 D28 -1.06689 0.00000 0.00000 -0.00130 -0.00130 -1.06819 D29 1.07826 -0.00000 0.00000 -0.00131 -0.00131 1.07696 D30 3.13084 -0.00000 0.00000 -0.00140 -0.00140 3.12945 D31 2.65113 -0.00001 0.00000 0.00007 0.00007 2.65120 D32 -1.58707 -0.00000 0.00000 0.00010 0.00010 -1.58698 D33 0.42102 0.00000 0.00000 0.00028 0.00028 0.42131 D34 0.70761 -0.00000 0.00000 0.00050 0.00050 0.70812 D35 -1.46970 0.00000 0.00000 0.00059 0.00059 -1.46912 D36 2.76005 -0.00000 0.00000 0.00064 0.00064 2.76069 D37 -0.61146 -0.00000 0.00000 -0.00057 -0.00057 -0.61203 D38 2.33852 -0.00000 0.00000 0.00117 0.00117 2.33969 D39 -1.81731 0.00001 0.00000 0.00132 0.00132 -1.81600 D40 0.30096 0.00001 0.00000 0.00124 0.00124 0.30220 D41 1.05344 -0.00000 0.00000 -0.00008 -0.00008 1.05336 D42 -3.12032 -0.00000 0.00000 -0.00015 -0.00015 -3.12047 D43 -1.01235 -0.00000 0.00000 -0.00010 -0.00010 -1.01245 D44 -3.05101 0.00000 0.00000 -0.00001 -0.00001 -3.05102 D45 -0.94159 0.00000 0.00000 -0.00007 -0.00007 -0.94166 D46 1.16638 0.00000 0.00000 -0.00003 -0.00003 1.16635 D47 -1.12303 0.00000 0.00000 -0.00007 -0.00007 -1.12310 D48 0.98639 -0.00000 0.00000 -0.00013 -0.00013 0.98627 D49 3.09436 -0.00000 0.00000 -0.00008 -0.00008 3.09428 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009299 0.001800 NO RMS Displacement 0.002865 0.001200 NO Predicted change in Energy=-1.852859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536357 -0.160517 0.265134 2 1 0 0.646891 0.070389 1.332801 3 1 0 1.493033 0.054038 -0.224827 4 6 0 -0.615360 0.619271 -0.367705 5 6 0 -0.516113 2.062276 -0.441077 6 1 0 -1.441951 2.558728 -0.719747 7 6 0 0.712948 2.672384 -1.060861 8 1 0 0.645293 3.760692 -1.125875 9 1 0 1.623812 2.406559 -0.518015 10 1 0 0.788263 2.249693 -2.073556 11 1 0 -1.583598 0.301746 0.036112 12 1 0 0.360484 -1.238390 0.170798 13 1 0 -0.600146 0.311491 -1.558733 14 8 0 -0.457803 -0.022061 -2.993956 15 6 0 -1.514397 0.627067 -3.577639 16 1 0 -1.217706 1.184316 -4.501188 17 6 0 -2.674940 -0.312997 -3.966157 18 1 0 -3.068620 -0.819416 -3.074751 19 1 0 -3.504458 0.221906 -4.452118 20 1 0 -2.317473 -1.090078 -4.654694 21 1 0 -1.952808 1.423973 -2.916969 22 17 0 -0.525659 2.978232 1.588643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097928 0.000000 3 H 1.096050 1.772689 0.000000 4 C 1.528073 2.187754 2.187515 0.000000 5 C 2.558757 2.909782 2.848939 1.448274 0.000000 6 H 3.503995 3.842921 3.890057 2.137447 1.086874 7 C 3.132854 3.536149 2.857135 2.541680 1.505641 8 H 4.162050 4.434346 3.907664 3.468803 2.168509 9 H 2.895818 3.136492 2.374325 2.868952 2.168809 10 H 3.367794 4.046309 2.955571 2.745607 2.097978 11 H 2.181821 2.590368 3.097596 1.096072 2.113457 12 H 1.096193 1.773466 1.763393 2.166370 3.469468 13 H 2.200210 3.158195 2.495393 1.230247 2.078814 14 O 3.410160 4.466510 3.388160 2.708011 3.296218 15 C 4.426374 5.393836 4.540302 3.333467 3.590880 16 H 5.253870 6.225190 5.187765 4.215185 4.212785 17 C 5.314085 6.265820 5.612866 4.249688 4.767457 18 H 4.958311 5.832949 5.449190 3.926373 4.664299 19 H 6.223094 7.121934 6.547754 5.018687 5.329692 20 H 5.763084 6.781168 5.954216 4.919079 5.562087 21 H 4.339623 5.162477 4.582376 2.989157 2.932843 22 Cl 3.568095 3.145772 3.989323 3.065949 2.226842 6 7 8 9 10 6 H 0.000000 7 C 2.184688 0.000000 8 H 2.442590 1.092346 0.000000 9 H 3.076159 1.093169 1.777827 0.000000 10 H 2.627195 1.099951 1.789318 1.772697 0.000000 11 H 2.384398 3.478131 4.275802 3.876180 3.724368 12 H 4.296503 4.115260 5.172359 3.918688 4.169753 13 H 2.542166 2.746982 3.692625 3.227754 2.439129 14 O 3.577854 3.516752 4.360707 4.044947 2.749669 15 C 3.450233 3.934280 4.527142 4.730353 3.193340 16 H 4.029714 4.216352 4.636941 5.043191 3.324506 17 C 4.506245 5.369453 5.973783 6.145318 4.705645 18 H 4.427635 5.527086 6.210367 6.242014 5.029649 19 H 4.862640 5.940705 6.388062 6.822685 5.310079 20 H 5.437291 6.021230 6.690330 6.698680 5.240415 21 H 2.525160 3.479931 3.926628 4.417315 2.984398 22 Cl 2.518777 2.940673 3.058101 3.063502 3.958391 11 12 13 14 15 11 H 0.000000 12 H 2.483870 0.000000 13 H 1.873713 2.513208 0.000000 14 O 3.248626 3.487795 1.480332 0.000000 15 C 3.629024 4.587579 2.238621 1.370563 0.000000 16 H 4.636799 5.494328 3.130695 2.074741 1.118703 17 C 4.193697 5.213880 3.238895 2.438343 1.543220 18 H 3.624881 4.740030 3.109763 2.731057 2.181930 19 H 4.882651 6.200128 4.100577 3.386424 2.211157 20 H 4.947667 5.520763 3.807700 2.712395 2.180268 21 H 3.180629 4.687622 2.216329 2.081341 1.124165 22 Cl 3.270041 4.536015 4.125898 5.477825 5.761601 16 17 18 19 20 16 H 0.000000 17 C 2.156788 0.000000 18 H 3.078238 1.098203 0.000000 19 H 2.481507 1.100172 1.780855 0.000000 20 H 2.530992 1.098054 1.770226 1.780807 0.000000 21 H 1.762827 2.153911 2.510523 2.491840 3.077843 22 Cl 6.386165 6.804954 6.529627 7.277456 7.664268 21 22 21 H 0.000000 22 Cl 4.975240 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 0.763258 2.108559 0.011604 2 1 0 1.799366 2.288316 -0.304013 3 1 0 0.724337 2.202756 1.102905 4 6 0 0.254121 0.747619 -0.461287 5 6 0 0.879097 -0.446957 0.067761 6 1 0 0.604035 -1.360972 -0.452060 7 6 0 0.989790 -0.604895 1.560998 8 1 0 1.411920 -1.571998 1.843378 9 1 0 1.588148 0.188596 2.016363 10 1 0 -0.033938 -0.523820 1.955080 11 1 0 0.170216 0.708832 -1.553454 12 1 0 0.141527 2.910289 -0.403510 13 1 0 -0.884670 0.650840 -0.005987 14 8 0 -2.204173 0.557758 0.658565 15 6 0 -2.704098 -0.635884 0.207193 16 1 0 -3.142016 -1.255395 1.029342 17 6 0 -3.794483 -0.476709 -0.873200 18 1 0 -3.388403 0.047144 -1.748829 19 1 0 -4.198776 -1.443577 -1.208005 20 1 0 -4.625592 0.126995 -0.485228 21 1 0 -1.910743 -1.300692 -0.231402 22 17 0 3.003051 -0.604693 -0.582442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4931016 0.6039150 0.5759866 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 447.1376546809 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.002104 0.000103 0.000095 Ang= 0.24 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= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1717. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1703 1630. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1717. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1725 1602. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563617451 A.U. after 8 cycles NFock= 8 Conv=0.33D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.91D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.66D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.83D-13 9.57D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.19D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 132.34 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 0.000004911 0.000001581 -0.000011638 2 1 0.000003441 -0.000003195 -0.000001492 3 1 0.000003149 0.000003923 -0.000004354 4 6 0.000003112 0.000001663 0.000003291 5 6 -0.000000324 -0.000002875 -0.000002622 6 1 -0.000002181 -0.000003294 0.000003607 7 6 -0.000000733 -0.000000386 -0.000005178 8 1 -0.000005772 0.000004639 0.000004550 9 1 0.000000515 0.000005761 -0.000004626 10 1 -0.000010000 0.000012504 0.000007260 11 1 0.000004175 -0.000001887 0.000001031 12 1 0.000008058 0.000001094 -0.000002485 13 1 -0.000000064 -0.000004956 -0.000003158 14 8 0.000004169 -0.000002034 -0.000004703 15 6 -0.000012114 -0.000000280 0.000005230 16 1 -0.000008903 0.000001673 -0.000000482 17 6 0.000004063 -0.000003055 0.000007704 18 1 0.000002045 -0.000003284 -0.000002525 19 1 -0.000003844 -0.000002737 0.000003740 20 1 0.000002461 -0.000002837 0.000002568 21 1 -0.000003980 -0.000001722 0.000003085 22 17 0.000007817 -0.000000295 0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012504 RMS 0.000004684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024274 RMS 0.000005129 Search for a saddle point. Step number 21 out of a maximum of 122 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 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02616 0.00139 0.00227 0.00295 0.00339 Eigenvalues --- 0.00502 0.00832 0.01289 0.01636 0.02456 Eigenvalues --- 0.02934 0.03147 0.03726 0.04264 0.04513 Eigenvalues --- 0.04590 0.04678 0.04723 0.04929 0.05030 Eigenvalues --- 0.05355 0.05647 0.05882 0.06294 0.07696 Eigenvalues --- 0.08536 0.09124 0.09964 0.10508 0.10695 Eigenvalues --- 0.11800 0.12110 0.12274 0.12316 0.13034 Eigenvalues --- 0.13747 0.15337 0.15616 0.16308 0.17093 Eigenvalues --- 0.19940 0.23645 0.25761 0.26416 0.27026 Eigenvalues --- 0.27606 0.29415 0.31728 0.33016 0.33084 Eigenvalues --- 0.33198 0.33299 0.33518 0.33561 0.33939 Eigenvalues --- 0.34522 0.34806 0.35874 0.38262 0.42516 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65820 0.53519 0.30104 -0.12085 -0.12084 A40 A25 D13 A18 A17 1 0.11623 0.10523 0.10227 -0.09064 -0.07863 RFO step: Lambda0=3.424896131D-10 Lambda=-1.34466013D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176305 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R2 2.07123 -0.00000 0.00000 -0.00001 -0.00001 2.07123 R3 2.88764 -0.00001 0.00000 -0.00002 -0.00002 2.88762 R4 2.07151 -0.00000 0.00000 0.00000 0.00000 2.07151 R5 2.73684 0.00001 0.00000 0.00002 0.00002 2.73686 R6 2.07128 -0.00000 0.00000 0.00001 0.00001 2.07128 R7 2.32483 0.00001 0.00000 0.00013 0.00013 2.32496 R8 2.05389 -0.00000 0.00000 0.00003 0.00003 2.05392 R9 2.84525 0.00000 0.00000 0.00001 0.00001 2.84525 R10 4.20812 0.00000 0.00000 -0.00033 -0.00033 4.20779 R11 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R12 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R13 2.07861 -0.00001 0.00000 -0.00004 -0.00004 2.07857 R14 5.77897 -0.00000 0.00000 -0.00157 -0.00157 5.77741 R15 2.79742 0.00000 0.00000 -0.00030 -0.00030 2.79712 R16 2.58999 -0.00000 0.00000 0.00004 0.00004 2.59003 R17 2.11404 0.00000 0.00000 0.00001 0.00001 2.11405 R18 2.91626 -0.00001 0.00000 -0.00002 -0.00002 2.91624 R19 2.12436 0.00000 0.00000 -0.00002 -0.00002 2.12434 R20 2.07530 -0.00000 0.00000 -0.00001 -0.00001 2.07529 R21 2.07902 0.00000 0.00000 0.00000 0.00000 2.07903 R22 2.07502 0.00000 0.00000 -0.00000 -0.00000 2.07502 A1 1.88143 0.00000 0.00000 0.00002 0.00002 1.88145 A2 1.95119 -0.00000 0.00000 -0.00002 -0.00002 1.95117 A3 1.88245 -0.00000 0.00000 -0.00004 -0.00004 1.88241 A4 1.95286 0.00000 0.00000 0.00004 0.00004 1.95290 A5 1.86926 0.00000 0.00000 0.00001 0.00001 1.86927 A6 1.92326 -0.00000 0.00000 -0.00001 -0.00001 1.92325 A7 2.06893 -0.00000 0.00000 0.00012 0.00012 2.06904 A8 1.94485 0.00000 0.00000 -0.00007 -0.00007 1.94477 A9 1.83791 -0.00001 0.00000 -0.00012 -0.00012 1.83779 A10 1.94748 -0.00000 0.00000 -0.00005 -0.00005 1.94743 A11 1.77151 0.00001 0.00000 0.00008 0.00008 1.77160 A12 1.87038 0.00000 0.00000 0.00006 0.00006 1.87044 A13 1.99295 -0.00000 0.00000 -0.00011 -0.00011 1.99283 A14 2.07206 0.00001 0.00000 0.00013 0.00013 2.07219 A15 1.94267 -0.00000 0.00000 0.00009 0.00009 1.94276 A16 1.98747 -0.00000 0.00000 -0.00014 -0.00014 1.98733 A17 1.61298 0.00000 0.00000 0.00018 0.00018 1.61316 A18 1.78444 -0.00001 0.00000 -0.00011 -0.00011 1.78433 A19 1.95806 0.00000 0.00000 -0.00005 -0.00005 1.95801 A20 1.95759 0.00000 0.00000 0.00007 0.00007 1.95767 A21 1.85372 -0.00000 0.00000 -0.00004 -0.00004 1.85368 A22 1.90015 -0.00000 0.00000 -0.00001 -0.00001 1.90014 A23 1.90954 -0.00000 0.00000 0.00000 0.00000 1.90954 A24 1.88251 0.00000 0.00000 0.00004 0.00004 1.88255 A25 1.28280 -0.00000 0.00000 0.00046 0.00046 1.28326 A26 1.80498 0.00001 0.00000 0.00006 0.00006 1.80504 A27 1.96389 0.00001 0.00000 0.00002 0.00002 1.96391 A28 1.98063 -0.00001 0.00000 -0.00005 -0.00005 1.98058 A29 1.96721 0.00001 0.00000 -0.00000 -0.00000 1.96721 A30 1.87029 -0.00000 0.00000 -0.00005 -0.00005 1.87024 A31 1.80852 -0.00000 0.00000 0.00002 0.00002 1.80855 A32 1.86137 0.00001 0.00000 0.00007 0.00007 1.86143 A33 1.92425 0.00000 0.00000 0.00003 0.00003 1.92428 A34 1.96281 -0.00000 0.00000 0.00000 0.00000 1.96282 A35 1.92212 -0.00000 0.00000 -0.00004 -0.00004 1.92208 A36 1.88857 -0.00000 0.00000 0.00001 0.00001 1.88858 A37 1.87479 -0.00000 0.00000 -0.00001 -0.00001 1.87478 A38 1.88868 0.00000 0.00000 -0.00000 -0.00000 1.88868 A39 0.78771 0.00000 0.00000 0.00024 0.00024 0.78795 A40 3.07376 -0.00000 0.00000 0.00035 0.00035 3.07411 A41 3.08634 -0.00002 0.00000 -0.00018 -0.00018 3.08617 D1 1.13467 -0.00000 0.00000 0.00113 0.00113 1.13580 D2 -1.16137 0.00000 0.00000 0.00117 0.00117 -1.16020 D3 3.09973 0.00001 0.00000 0.00121 0.00121 3.10094 D4 -0.97765 -0.00000 0.00000 0.00109 0.00109 -0.97656 D5 3.00950 -0.00000 0.00000 0.00113 0.00113 3.01063 D6 0.98741 0.00001 0.00000 0.00117 0.00117 0.98858 D7 -3.05533 -0.00000 0.00000 0.00106 0.00106 -3.05427 D8 0.93182 -0.00000 0.00000 0.00110 0.00110 0.93292 D9 -1.09027 0.00000 0.00000 0.00114 0.00114 -1.08912 D10 -2.94266 0.00000 0.00000 0.00044 0.00044 -2.94221 D11 0.91860 0.00000 0.00000 0.00068 0.00068 0.91928 D12 -1.14513 0.00000 0.00000 0.00066 0.00066 -1.14447 D13 -0.64779 0.00000 0.00000 0.00039 0.00039 -0.64740 D14 -3.06972 -0.00000 0.00000 0.00063 0.00063 -3.06909 D15 1.14974 0.00000 0.00000 0.00061 0.00061 1.15034 D16 1.33929 0.00001 0.00000 0.00048 0.00048 1.33976 D17 -1.08264 0.00001 0.00000 0.00071 0.00071 -1.08193 D18 3.13681 0.00001 0.00000 0.00069 0.00069 3.13751 D19 3.10308 -0.00001 0.00000 -0.00243 -0.00243 3.10065 D20 -1.03224 -0.00001 0.00000 -0.00227 -0.00227 -1.03450 D21 1.02233 -0.00000 0.00000 -0.00222 -0.00222 1.02012 D22 3.07037 0.00000 0.00000 0.00070 0.00070 3.07106 D23 -1.06767 0.00000 0.00000 0.00070 0.00070 -1.06697 D24 0.98482 0.00000 0.00000 0.00075 0.00075 0.98557 D25 0.64631 0.00000 0.00000 0.00092 0.00092 0.64722 D26 2.79146 0.00000 0.00000 0.00092 0.00092 2.79237 D27 -1.43924 0.00000 0.00000 0.00097 0.00097 -1.43826 D28 -1.06819 0.00000 0.00000 0.00080 0.00080 -1.06739 D29 1.07696 0.00000 0.00000 0.00080 0.00080 1.07776 D30 3.12945 0.00000 0.00000 0.00086 0.00086 3.13031 D31 2.65120 0.00000 0.00000 -0.00004 -0.00004 2.65117 D32 -1.58698 0.00000 0.00000 -0.00006 -0.00006 -1.58703 D33 0.42131 -0.00000 0.00000 -0.00017 -0.00017 0.42113 D34 0.70812 0.00000 0.00000 -0.00031 -0.00031 0.70781 D35 -1.46912 -0.00000 0.00000 -0.00036 -0.00036 -1.46947 D36 2.76069 -0.00000 0.00000 -0.00040 -0.00040 2.76030 D37 -0.61203 0.00000 0.00000 0.00035 0.00035 -0.61168 D38 2.33969 0.00000 0.00000 -0.00072 -0.00072 2.33898 D39 -1.81600 -0.00001 0.00000 -0.00081 -0.00081 -1.81681 D40 0.30220 -0.00001 0.00000 -0.00076 -0.00076 0.30144 D41 1.05336 0.00000 0.00000 0.00009 0.00009 1.05345 D42 -3.12047 0.00000 0.00000 0.00013 0.00013 -3.12034 D43 -1.01245 0.00000 0.00000 0.00010 0.00010 -1.01235 D44 -3.05102 -0.00000 0.00000 0.00004 0.00004 -3.05098 D45 -0.94166 -0.00000 0.00000 0.00008 0.00008 -0.94158 D46 1.16635 -0.00000 0.00000 0.00005 0.00005 1.16641 D47 -1.12310 -0.00000 0.00000 0.00008 0.00008 -1.12302 D48 0.98627 0.00000 0.00000 0.00011 0.00011 0.98638 D49 3.09428 0.00000 0.00000 0.00009 0.00009 3.09437 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005716 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-6.706176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535262 -0.160794 0.264894 2 1 0 0.645017 0.068606 1.332968 3 1 0 1.492438 0.053959 -0.223993 4 6 0 -0.615593 0.620357 -0.367801 5 6 0 -0.515178 2.063326 -0.440471 6 1 0 -1.440736 2.560575 -0.718702 7 6 0 0.714042 2.672909 -1.060461 8 1 0 0.647380 3.761358 -1.124158 9 1 0 1.625081 2.405594 -0.518641 10 1 0 0.788117 2.251328 -2.073689 11 1 0 -1.584174 0.303470 0.035704 12 1 0 0.358951 -1.238459 0.168987 13 1 0 -0.600321 0.313009 -1.559010 14 8 0 -0.457998 -0.020519 -2.994076 15 6 0 -1.515623 0.627110 -3.577609 16 1 0 -1.219791 1.185202 -4.500930 17 6 0 -2.674490 -0.314777 -3.966663 18 1 0 -3.067486 -0.822202 -3.075534 19 1 0 -3.504819 0.218881 -4.452610 20 1 0 -2.315542 -1.090993 -4.655406 21 1 0 -1.955415 1.423010 -2.916663 22 17 0 -0.523074 2.978351 1.589484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097932 0.000000 3 H 1.096045 1.772700 0.000000 4 C 1.528061 2.187735 2.187529 0.000000 5 C 2.558843 2.910335 2.848674 1.448283 0.000000 6 H 3.503981 3.843127 3.889906 2.137390 1.086889 7 C 3.133433 3.537749 2.857355 2.541787 1.505643 8 H 4.162368 4.435526 3.907585 3.468870 2.168474 9 H 2.896201 3.138550 2.373730 2.868875 2.168863 10 H 3.369160 4.048465 2.957342 2.746001 2.097933 11 H 2.181761 2.589855 3.097619 1.096076 2.113430 12 H 1.096195 1.773444 1.763397 2.166351 3.469485 13 H 2.200151 3.158186 2.495800 1.230315 2.078940 14 O 3.409857 4.466307 3.388673 2.707929 3.296450 15 C 4.426258 5.393892 4.541330 3.333612 3.592387 16 H 5.254045 6.225645 5.189227 4.215075 4.213657 17 C 5.313407 6.265158 5.613095 4.250334 4.769910 18 H 4.957389 5.831904 5.449023 3.927413 4.667344 19 H 6.222640 7.121562 6.548357 5.019410 5.332653 20 H 5.762092 6.780133 5.953910 4.919563 5.563876 21 H 4.339840 5.162947 4.583935 2.989326 2.935271 22 Cl 3.567751 3.145926 3.987864 3.065886 2.226668 6 7 8 9 10 6 H 0.000000 7 C 2.184603 0.000000 8 H 2.442643 1.092347 0.000000 9 H 3.076244 1.093169 1.777820 0.000000 10 H 2.626672 1.099931 1.789303 1.772705 0.000000 11 H 2.384161 3.478163 4.275757 3.876279 3.724440 12 H 4.296455 4.115389 5.172386 3.918550 4.170418 13 H 2.542434 2.746859 3.692826 3.227026 2.439208 14 O 3.578428 3.516689 4.361312 4.043887 2.749764 15 C 3.452136 3.936082 4.530068 4.731207 3.194852 16 H 4.030597 4.217797 4.639558 5.043935 3.325630 17 C 4.509884 5.371632 5.977419 6.146185 4.707217 18 H 4.432172 5.529582 6.214267 6.243120 5.031496 19 H 4.866831 5.943713 6.392847 6.824493 5.312194 20 H 5.440301 6.022372 6.692826 6.698317 5.241094 21 H 2.527841 3.483351 3.931347 4.419947 2.987253 22 Cl 2.518802 2.940402 3.057273 3.063791 3.958108 11 12 13 14 15 11 H 0.000000 12 H 2.484159 0.000000 13 H 1.873812 2.512614 0.000000 14 O 3.248509 3.486510 1.480172 0.000000 15 C 3.628426 4.585996 2.238567 1.370586 0.000000 16 H 4.635867 5.493148 3.130392 2.074777 1.118706 17 C 4.194039 5.211387 3.239303 2.438309 1.543207 18 H 3.625900 4.737157 3.110538 2.731073 2.181940 19 H 4.882724 6.197719 4.100962 3.386407 2.211148 20 H 4.948327 5.518100 3.808001 2.712269 2.180228 21 H 3.179254 4.686250 2.216214 2.081352 1.124155 22 Cl 3.270345 4.536217 4.125898 5.477817 5.763015 16 17 18 19 20 16 H 0.000000 17 C 2.156740 0.000000 18 H 3.078213 1.098197 0.000000 19 H 2.481423 1.100173 1.780857 0.000000 20 H 2.530927 1.098053 1.770216 1.780807 0.000000 21 H 1.762838 2.153944 2.510561 2.491930 3.077845 22 Cl 6.387013 6.807647 6.533041 7.280960 7.666235 21 22 21 H 0.000000 22 Cl 4.977555 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 0.762313 2.108054 0.015625 2 1 0 1.797752 2.289655 -0.301141 3 1 0 0.724913 2.199728 1.107189 4 6 0 0.253941 0.747675 -0.459659 5 6 0 0.879956 -0.447573 0.066660 6 1 0 0.605486 -1.360603 -0.455230 7 6 0 0.990792 -0.609042 1.559512 8 1 0 1.414435 -1.576190 1.839466 9 1 0 1.587852 0.184227 2.016963 10 1 0 -0.033096 -0.530617 1.953659 11 1 0 0.169586 0.711015 -1.551868 12 1 0 0.139122 2.910065 -0.396752 13 1 0 -0.884635 0.649342 -0.003971 14 8 0 -2.203775 0.554569 0.660707 15 6 0 -2.704767 -0.636989 0.204963 16 1 0 -3.142099 -1.259686 1.025019 17 6 0 -3.796318 -0.472773 -0.873479 18 1 0 -3.391009 0.054457 -1.747429 19 1 0 -4.201561 -1.438031 -1.211764 20 1 0 -4.626614 0.129793 -0.482016 21 1 0 -1.912218 -1.300339 -0.237256 22 17 0 3.003928 -0.602087 -0.583663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4949568 0.6036001 0.5757876 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 447.1180438680 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001313 -0.000063 -0.000059 Ang= -0.15 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 531. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1397 802. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 534. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1724 1720. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563618323 A.U. after 7 cycles NFock= 7 Conv=0.92D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.91D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.67D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.83D-13 9.59D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.19D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 132.34 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 0.000006469 0.000000179 0.000001729 2 1 0.000009821 0.000001601 -0.000004556 3 1 0.000005161 0.000002719 -0.000005498 4 6 0.000002879 -0.000002779 -0.000002700 5 6 -0.000000255 0.000000474 0.000003034 6 1 -0.000001387 -0.000001888 0.000002842 7 6 -0.000003872 0.000004279 0.000001539 8 1 -0.000004605 0.000000824 -0.000002384 9 1 -0.000002044 0.000002511 -0.000001876 10 1 0.000000019 -0.000002237 -0.000007007 11 1 0.000004434 -0.000004460 0.000001188 12 1 0.000007692 -0.000000011 -0.000005259 13 1 0.000002054 0.000003371 0.000000646 14 8 -0.000004279 0.000003968 0.000000774 15 6 0.000002337 0.000000568 -0.000000989 16 1 -0.000004511 0.000001892 0.000002415 17 6 -0.000005632 -0.000000572 -0.000000492 18 1 -0.000000289 -0.000003051 0.000006026 19 1 -0.000004287 -0.000003117 0.000005381 20 1 -0.000004250 0.000001050 0.000000285 21 1 -0.000003468 -0.000001025 0.000002747 22 17 -0.000001987 -0.000004294 0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009821 RMS 0.000003532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014227 RMS 0.000003194 Search for a saddle point. Step number 22 out of a maximum of 122 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 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02616 0.00138 0.00232 0.00318 0.00345 Eigenvalues --- 0.00523 0.00835 0.01285 0.01639 0.02456 Eigenvalues --- 0.02946 0.03145 0.03725 0.04266 0.04514 Eigenvalues --- 0.04594 0.04679 0.04723 0.04932 0.05030 Eigenvalues --- 0.05356 0.05659 0.05884 0.06299 0.07693 Eigenvalues --- 0.08538 0.09145 0.09961 0.10511 0.10695 Eigenvalues --- 0.11787 0.12112 0.12276 0.12316 0.13035 Eigenvalues --- 0.13745 0.15338 0.15620 0.16311 0.17092 Eigenvalues --- 0.19932 0.23658 0.25773 0.26417 0.27030 Eigenvalues --- 0.27612 0.29417 0.31730 0.33019 0.33086 Eigenvalues --- 0.33197 0.33300 0.33515 0.33562 0.33943 Eigenvalues --- 0.34522 0.34804 0.35869 0.38259 0.42525 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65841 0.53517 0.30142 -0.12090 -0.12050 A40 A25 D13 A18 A17 1 0.11550 0.10524 0.10242 -0.09060 -0.07853 RFO step: Lambda0=1.146601026D-10 Lambda=-5.56207113D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111313 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 R2 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R3 2.88762 0.00000 0.00000 0.00001 0.00001 2.88763 R4 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 R5 2.73686 -0.00001 0.00000 -0.00001 -0.00001 2.73685 R6 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R7 2.32496 -0.00000 0.00000 -0.00008 -0.00008 2.32488 R8 2.05392 0.00000 0.00000 -0.00002 -0.00002 2.05390 R9 2.84525 -0.00000 0.00000 -0.00000 -0.00000 2.84525 R10 4.20779 -0.00000 0.00000 0.00020 0.00020 4.20800 R11 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R12 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R13 2.07857 0.00001 0.00000 0.00002 0.00002 2.07859 R14 5.77741 0.00000 0.00000 0.00099 0.00099 5.77840 R15 2.79712 -0.00000 0.00000 0.00019 0.00019 2.79731 R16 2.59003 0.00000 0.00000 -0.00003 -0.00003 2.59001 R17 2.11405 -0.00000 0.00000 -0.00000 -0.00000 2.11404 R18 2.91624 0.00000 0.00000 0.00001 0.00001 2.91625 R19 2.12434 -0.00000 0.00000 0.00001 0.00001 2.12436 R20 2.07529 0.00000 0.00000 0.00001 0.00001 2.07530 R21 2.07903 -0.00000 0.00000 -0.00000 -0.00000 2.07903 R22 2.07502 -0.00000 0.00000 0.00000 0.00000 2.07502 A1 1.88145 -0.00000 0.00000 -0.00001 -0.00001 1.88144 A2 1.95117 0.00000 0.00000 0.00001 0.00001 1.95118 A3 1.88241 0.00000 0.00000 0.00002 0.00002 1.88244 A4 1.95290 -0.00000 0.00000 -0.00003 -0.00003 1.95288 A5 1.86927 -0.00000 0.00000 -0.00001 -0.00001 1.86926 A6 1.92325 0.00000 0.00000 0.00001 0.00001 1.92326 A7 2.06904 0.00000 0.00000 -0.00007 -0.00007 2.06897 A8 1.94477 -0.00000 0.00000 0.00005 0.00005 1.94482 A9 1.83779 0.00001 0.00000 0.00007 0.00007 1.83787 A10 1.94743 0.00000 0.00000 0.00003 0.00003 1.94746 A11 1.77160 -0.00001 0.00000 -0.00005 -0.00005 1.77154 A12 1.87044 -0.00000 0.00000 -0.00004 -0.00004 1.87041 A13 1.99283 0.00000 0.00000 0.00007 0.00007 1.99290 A14 2.07219 -0.00001 0.00000 -0.00008 -0.00008 2.07211 A15 1.94276 0.00000 0.00000 -0.00005 -0.00005 1.94270 A16 1.98733 0.00000 0.00000 0.00009 0.00009 1.98742 A17 1.61316 -0.00000 0.00000 -0.00012 -0.00012 1.61304 A18 1.78433 0.00000 0.00000 0.00007 0.00007 1.78440 A19 1.95801 -0.00000 0.00000 0.00003 0.00003 1.95804 A20 1.95767 -0.00000 0.00000 -0.00005 -0.00005 1.95762 A21 1.85368 0.00000 0.00000 0.00003 0.00003 1.85370 A22 1.90014 0.00000 0.00000 0.00001 0.00001 1.90015 A23 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A24 1.88255 -0.00000 0.00000 -0.00002 -0.00002 1.88252 A25 1.28326 0.00000 0.00000 -0.00029 -0.00029 1.28296 A26 1.80504 -0.00001 0.00000 -0.00004 -0.00004 1.80501 A27 1.96391 -0.00000 0.00000 -0.00001 -0.00001 1.96389 A28 1.98058 0.00001 0.00000 0.00003 0.00003 1.98061 A29 1.96721 -0.00000 0.00000 0.00000 0.00000 1.96721 A30 1.87024 0.00000 0.00000 0.00003 0.00003 1.87027 A31 1.80855 0.00000 0.00000 -0.00001 -0.00001 1.80853 A32 1.86143 -0.00000 0.00000 -0.00004 -0.00004 1.86139 A33 1.92428 -0.00000 0.00000 -0.00002 -0.00002 1.92426 A34 1.96282 0.00000 0.00000 -0.00000 -0.00000 1.96282 A35 1.92208 0.00000 0.00000 0.00002 0.00002 1.92210 A36 1.88858 0.00000 0.00000 -0.00001 -0.00001 1.88857 A37 1.87478 0.00000 0.00000 0.00001 0.00001 1.87479 A38 1.88868 -0.00000 0.00000 0.00000 0.00000 1.88868 A39 0.78795 -0.00000 0.00000 -0.00015 -0.00015 0.78780 A40 3.07411 0.00000 0.00000 -0.00022 -0.00022 3.07389 A41 3.08617 0.00001 0.00000 0.00010 0.00010 3.08627 D1 1.13580 0.00000 0.00000 -0.00069 -0.00069 1.13511 D2 -1.16020 -0.00000 0.00000 -0.00072 -0.00072 -1.16092 D3 3.10094 -0.00000 0.00000 -0.00075 -0.00075 3.10020 D4 -0.97656 0.00000 0.00000 -0.00067 -0.00067 -0.97723 D5 3.01063 0.00000 0.00000 -0.00070 -0.00070 3.00993 D6 0.98858 -0.00000 0.00000 -0.00072 -0.00072 0.98786 D7 -3.05427 0.00000 0.00000 -0.00065 -0.00065 -3.05492 D8 0.93292 0.00000 0.00000 -0.00068 -0.00068 0.93224 D9 -1.08912 -0.00000 0.00000 -0.00070 -0.00070 -1.08983 D10 -2.94221 -0.00000 0.00000 -0.00028 -0.00028 -2.94250 D11 0.91928 -0.00000 0.00000 -0.00043 -0.00043 0.91885 D12 -1.14447 -0.00000 0.00000 -0.00042 -0.00042 -1.14489 D13 -0.64740 0.00000 0.00000 -0.00025 -0.00025 -0.64765 D14 -3.06909 0.00000 0.00000 -0.00039 -0.00039 -3.06948 D15 1.15034 -0.00000 0.00000 -0.00038 -0.00038 1.14996 D16 1.33976 -0.00000 0.00000 -0.00030 -0.00030 1.33946 D17 -1.08193 -0.00000 0.00000 -0.00045 -0.00045 -1.08237 D18 3.13751 -0.00001 0.00000 -0.00044 -0.00044 3.13707 D19 3.10065 0.00001 0.00000 0.00154 0.00154 3.10218 D20 -1.03450 0.00001 0.00000 0.00143 0.00143 -1.03307 D21 1.02012 0.00000 0.00000 0.00140 0.00140 1.02152 D22 3.07106 -0.00000 0.00000 -0.00045 -0.00045 3.07062 D23 -1.06697 -0.00000 0.00000 -0.00045 -0.00045 -1.06742 D24 0.98557 -0.00000 0.00000 -0.00048 -0.00048 0.98509 D25 0.64722 -0.00000 0.00000 -0.00058 -0.00058 0.64664 D26 2.79237 -0.00000 0.00000 -0.00058 -0.00058 2.79179 D27 -1.43826 -0.00000 0.00000 -0.00062 -0.00062 -1.43888 D28 -1.06739 0.00000 0.00000 -0.00051 -0.00051 -1.06790 D29 1.07776 -0.00000 0.00000 -0.00051 -0.00051 1.07725 D30 3.13031 -0.00000 0.00000 -0.00055 -0.00055 3.12976 D31 2.65117 -0.00000 0.00000 0.00003 0.00003 2.65119 D32 -1.58703 -0.00000 0.00000 0.00004 0.00004 -1.58699 D33 0.42113 0.00000 0.00000 0.00011 0.00011 0.42124 D34 0.70781 -0.00000 0.00000 0.00020 0.00020 0.70800 D35 -1.46947 0.00000 0.00000 0.00023 0.00023 -1.46925 D36 2.76030 -0.00000 0.00000 0.00025 0.00025 2.76055 D37 -0.61168 -0.00000 0.00000 -0.00022 -0.00022 -0.61190 D38 2.33898 -0.00000 0.00000 0.00046 0.00046 2.33944 D39 -1.81681 0.00000 0.00000 0.00052 0.00052 -1.81629 D40 0.30144 0.00000 0.00000 0.00049 0.00049 0.30193 D41 1.05345 -0.00000 0.00000 -0.00004 -0.00004 1.05340 D42 -3.12034 -0.00000 0.00000 -0.00007 -0.00007 -3.12041 D43 -1.01235 -0.00000 0.00000 -0.00005 -0.00005 -1.01240 D44 -3.05098 0.00000 0.00000 -0.00002 -0.00002 -3.05099 D45 -0.94158 0.00000 0.00000 -0.00004 -0.00004 -0.94162 D46 1.16641 0.00000 0.00000 -0.00002 -0.00002 1.16639 D47 -1.12302 0.00000 0.00000 -0.00004 -0.00004 -1.12306 D48 0.98638 -0.00000 0.00000 -0.00006 -0.00006 0.98632 D49 3.09437 -0.00000 0.00000 -0.00004 -0.00004 3.09432 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003603 0.001800 NO RMS Displacement 0.001113 0.001200 YES Predicted change in Energy=-2.775303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535954 -0.160623 0.265042 2 1 0 0.646197 0.069709 1.332864 3 1 0 1.492815 0.054020 -0.224516 4 6 0 -0.615448 0.619672 -0.367735 5 6 0 -0.515770 2.062664 -0.440847 6 1 0 -1.441505 2.559410 -0.719351 7 6 0 0.713346 2.672578 -1.060716 8 1 0 0.646055 3.760938 -1.125249 9 1 0 1.624278 2.406208 -0.518250 10 1 0 0.788199 2.250290 -2.073605 11 1 0 -1.583810 0.302382 0.035972 12 1 0 0.359926 -1.238418 0.170107 13 1 0 -0.600217 0.312053 -1.558830 14 8 0 -0.457876 -0.021491 -2.993994 15 6 0 -1.514846 0.627084 -3.577631 16 1 0 -1.218466 1.184634 -4.501100 17 6 0 -2.674773 -0.313652 -3.966342 18 1 0 -3.068214 -0.820424 -3.075034 19 1 0 -3.504582 0.220787 -4.452317 20 1 0 -2.316755 -1.090429 -4.654937 21 1 0 -1.953766 1.423627 -2.916868 22 17 0 -0.524694 2.978280 1.588956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097930 0.000000 3 H 1.096048 1.772693 0.000000 4 C 1.528068 2.187748 2.187520 0.000000 5 C 2.558790 2.909998 2.848836 1.448278 0.000000 6 H 3.503991 3.843006 3.889997 2.137425 1.086880 7 C 3.133070 3.536759 2.857210 2.541720 1.505642 8 H 4.162171 4.434805 3.907629 3.468828 2.168496 9 H 2.895966 3.137276 2.374101 2.868926 2.168829 10 H 3.368294 4.047114 2.956217 2.745749 2.097961 11 H 2.181799 2.590173 3.097605 1.096074 2.113448 12 H 1.096194 1.773457 1.763394 2.166362 3.469474 13 H 2.200186 3.158192 2.495548 1.230272 2.078860 14 O 3.410040 4.466430 3.388348 2.707980 3.296303 15 C 4.426330 5.393861 4.540683 3.333528 3.591442 16 H 5.253934 6.225365 5.188305 4.215154 4.213120 17 C 5.313831 6.265572 5.612952 4.249928 4.768364 18 H 4.957971 5.832560 5.449137 3.926756 4.665417 19 H 6.222932 7.121805 6.547983 5.018966 5.330797 20 H 5.762698 6.780764 5.954092 4.919248 5.562742 21 H 4.339713 5.162667 4.582958 2.989234 2.933749 22 Cl 3.567973 3.145847 3.988774 3.065926 2.226776 6 7 8 9 10 6 H 0.000000 7 C 2.184656 0.000000 8 H 2.442608 1.092346 0.000000 9 H 3.076189 1.093169 1.777825 0.000000 10 H 2.627003 1.099943 1.789313 1.772700 0.000000 11 H 2.384310 3.478143 4.275785 3.876220 3.724391 12 H 4.296485 4.115303 5.172367 3.918638 4.169982 13 H 2.542263 2.746934 3.692695 3.227487 2.439151 14 O 3.578069 3.516722 4.360922 4.044551 2.749692 15 C 3.450946 3.934939 4.528213 4.730665 3.193886 16 H 4.030060 4.216885 4.637904 5.043464 3.324915 17 C 4.507592 5.370250 5.975114 6.145634 4.706212 18 H 4.429300 5.527996 6.211790 6.242418 5.030315 19 H 4.864203 5.941814 6.389822 6.823353 5.310849 20 H 5.438403 6.021641 6.691241 6.698536 5.240651 21 H 2.526163 3.481188 3.928357 4.418284 2.985438 22 Cl 2.518784 2.940571 3.057796 3.063604 3.958284 11 12 13 14 15 11 H 0.000000 12 H 2.483982 0.000000 13 H 1.873750 2.512978 0.000000 14 O 3.248586 3.487298 1.480273 0.000000 15 C 3.628817 4.586983 2.238604 1.370572 0.000000 16 H 4.636471 5.493877 3.130588 2.074754 1.118704 17 C 4.193830 5.212945 3.239043 2.438329 1.543215 18 H 3.625259 4.738967 3.110046 2.731067 2.181934 19 H 4.882699 6.199234 4.100723 3.386417 2.211154 20 H 4.947904 5.519744 3.807799 2.712341 2.180252 21 H 3.180145 4.687118 2.216294 2.081346 1.124161 22 Cl 3.270155 4.536102 4.125897 5.477821 5.762130 16 17 18 19 20 16 H 0.000000 17 C 2.156770 0.000000 18 H 3.078228 1.098200 0.000000 19 H 2.481472 1.100173 1.780855 0.000000 20 H 2.530971 1.098054 1.770222 1.780808 0.000000 21 H 1.762831 2.153923 2.510533 2.491878 3.077843 22 Cl 6.386491 6.805952 6.530884 7.278768 7.664990 21 22 21 H 0.000000 22 Cl 4.976107 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 0.762904 2.108376 0.013101 2 1 0 1.798759 2.288830 -0.302952 3 1 0 0.724556 2.201625 1.104501 4 6 0 0.254057 0.747643 -0.460686 5 6 0 0.879417 -0.447185 0.067347 6 1 0 0.604576 -1.360832 -0.453247 7 6 0 0.990155 -0.606439 1.560442 8 1 0 1.412838 -1.573563 1.841920 9 1 0 1.588036 0.186964 2.016586 10 1 0 -0.033634 -0.526341 1.954544 11 1 0 0.169989 0.709650 -1.552871 12 1 0 0.140619 2.910209 -0.400984 13 1 0 -0.884655 0.650284 -0.005246 14 8 0 -2.204023 0.556578 0.659357 15 6 0 -2.704348 -0.636295 0.206371 16 1 0 -3.142056 -1.256978 1.027750 17 6 0 -3.795161 -0.475252 -0.873306 18 1 0 -3.389357 0.049833 -1.748322 19 1 0 -4.199819 -1.441523 -1.209387 20 1 0 -4.625959 0.128052 -0.484050 21 1 0 -1.911295 -1.300573 -0.233559 22 17 0 3.003379 -0.603726 -0.582891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4937908 0.6037986 0.5759127 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 447.1304215889 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000826 0.000040 0.000037 Ang= 0.09 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= 8926875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1711. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1712 1623. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1711. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1717 1670. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563617824 A.U. after 7 cycles NFock= 7 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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.91D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.67D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.83D-13 9.58D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.19D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 132.34 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 0.000005404 0.000001048 -0.000006649 2 1 0.000005814 -0.000001309 -0.000002671 3 1 0.000003895 0.000003464 -0.000004779 4 6 0.000002983 0.000000089 0.000001024 5 6 -0.000000198 -0.000001625 -0.000000596 6 1 -0.000001964 -0.000002764 0.000003298 7 6 -0.000001943 0.000001244 -0.000002523 8 1 -0.000005328 0.000003241 0.000001956 9 1 -0.000000450 0.000004534 -0.000003636 10 1 -0.000006169 0.000007129 0.000001944 11 1 0.000004303 -0.000002862 0.000001089 12 1 0.000007916 0.000000683 -0.000003495 13 1 0.000000760 -0.000001862 -0.000001677 14 8 0.000001214 0.000000443 -0.000002717 15 6 -0.000006745 0.000000035 0.000002820 16 1 -0.000007274 0.000001770 0.000000601 17 6 0.000000290 -0.000002322 0.000004592 18 1 0.000001274 -0.000003497 0.000000790 19 1 -0.000004017 -0.000002884 0.000004344 20 1 -0.000000168 -0.000001244 0.000001700 21 1 -0.000003778 -0.000001452 0.000003048 22 17 0.000004180 -0.000001857 0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007916 RMS 0.000003372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009313 RMS 0.000002011 Search for a saddle point. Step number 23 out of a maximum of 122 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 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02616 0.00138 0.00230 0.00304 0.00341 Eigenvalues --- 0.00511 0.00833 0.01288 0.01637 0.02456 Eigenvalues --- 0.02939 0.03146 0.03725 0.04265 0.04514 Eigenvalues --- 0.04592 0.04678 0.04723 0.04931 0.05030 Eigenvalues --- 0.05355 0.05652 0.05883 0.06296 0.07695 Eigenvalues --- 0.08537 0.09133 0.09963 0.10510 0.10695 Eigenvalues --- 0.11796 0.12111 0.12275 0.12316 0.13034 Eigenvalues --- 0.13746 0.15338 0.15618 0.16309 0.17093 Eigenvalues --- 0.19938 0.23651 0.25766 0.26416 0.27027 Eigenvalues --- 0.27609 0.29416 0.31729 0.33017 0.33085 Eigenvalues --- 0.33198 0.33299 0.33517 0.33561 0.33940 Eigenvalues --- 0.34522 0.34805 0.35872 0.38261 0.42520 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65828 0.53518 0.30119 -0.12087 -0.12071 A40 A25 D13 A18 A17 1 0.11596 0.10523 0.10232 -0.09062 -0.07859 RFO step: Lambda0=5.058728957D-11 Lambda=-2.11472531D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069309 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R2 2.07123 -0.00000 0.00000 -0.00000 -0.00000 2.07123 R3 2.88763 -0.00000 0.00000 -0.00001 -0.00001 2.88762 R4 2.07151 -0.00000 0.00000 0.00000 0.00000 2.07151 R5 2.73685 0.00000 0.00000 0.00001 0.00001 2.73685 R6 2.07128 -0.00000 0.00000 0.00000 0.00000 2.07128 R7 2.32488 0.00000 0.00000 0.00005 0.00005 2.32493 R8 2.05390 -0.00000 0.00000 0.00001 0.00001 2.05392 R9 2.84525 0.00000 0.00000 0.00000 0.00000 2.84525 R10 4.20800 0.00000 0.00000 -0.00013 -0.00013 4.20787 R11 2.06423 0.00000 0.00000 0.00000 0.00000 2.06424 R12 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R13 2.07859 -0.00000 0.00000 -0.00001 -0.00001 2.07858 R14 5.77840 -0.00000 0.00000 -0.00062 -0.00062 5.77778 R15 2.79731 0.00000 0.00000 -0.00012 -0.00012 2.79719 R16 2.59001 -0.00000 0.00000 0.00002 0.00002 2.59002 R17 2.11404 0.00000 0.00000 0.00000 0.00000 2.11405 R18 2.91625 -0.00000 0.00000 -0.00001 -0.00001 2.91624 R19 2.12436 0.00000 0.00000 -0.00001 -0.00001 2.12435 R20 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07529 R21 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 R22 2.07502 0.00000 0.00000 -0.00000 -0.00000 2.07502 A1 1.88144 0.00000 0.00000 0.00001 0.00001 1.88144 A2 1.95118 -0.00000 0.00000 -0.00001 -0.00001 1.95118 A3 1.88244 -0.00000 0.00000 -0.00002 -0.00002 1.88242 A4 1.95288 0.00000 0.00000 0.00002 0.00002 1.95289 A5 1.86926 0.00000 0.00000 0.00000 0.00000 1.86926 A6 1.92326 -0.00000 0.00000 -0.00001 -0.00001 1.92325 A7 2.06897 -0.00000 0.00000 0.00005 0.00005 2.06902 A8 1.94482 0.00000 0.00000 -0.00003 -0.00003 1.94479 A9 1.83787 -0.00000 0.00000 -0.00005 -0.00005 1.83782 A10 1.94746 -0.00000 0.00000 -0.00002 -0.00002 1.94744 A11 1.77154 0.00001 0.00000 0.00003 0.00003 1.77158 A12 1.87041 0.00000 0.00000 0.00002 0.00002 1.87043 A13 1.99290 -0.00000 0.00000 -0.00004 -0.00004 1.99286 A14 2.07211 0.00000 0.00000 0.00005 0.00005 2.07216 A15 1.94270 -0.00000 0.00000 0.00003 0.00003 1.94274 A16 1.98742 -0.00000 0.00000 -0.00006 -0.00006 1.98736 A17 1.61304 0.00000 0.00000 0.00007 0.00007 1.61312 A18 1.78440 -0.00000 0.00000 -0.00004 -0.00004 1.78436 A19 1.95804 0.00000 0.00000 -0.00002 -0.00002 1.95802 A20 1.95762 0.00000 0.00000 0.00003 0.00003 1.95765 A21 1.85370 -0.00000 0.00000 -0.00002 -0.00002 1.85369 A22 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90014 A23 1.90954 -0.00000 0.00000 0.00000 0.00000 1.90954 A24 1.88252 0.00000 0.00000 0.00001 0.00001 1.88254 A25 1.28296 -0.00000 0.00000 0.00018 0.00018 1.28315 A26 1.80501 0.00000 0.00000 0.00002 0.00002 1.80503 A27 1.96389 0.00000 0.00000 0.00001 0.00001 1.96390 A28 1.98061 -0.00001 0.00000 -0.00002 -0.00002 1.98059 A29 1.96721 0.00000 0.00000 -0.00000 -0.00000 1.96721 A30 1.87027 -0.00000 0.00000 -0.00002 -0.00002 1.87025 A31 1.80853 -0.00000 0.00000 0.00001 0.00001 1.80854 A32 1.86139 0.00000 0.00000 0.00003 0.00003 1.86142 A33 1.92426 0.00000 0.00000 0.00001 0.00001 1.92427 A34 1.96282 -0.00000 0.00000 0.00000 0.00000 1.96282 A35 1.92210 -0.00000 0.00000 -0.00002 -0.00002 1.92209 A36 1.88857 -0.00000 0.00000 0.00000 0.00000 1.88858 A37 1.87479 -0.00000 0.00000 -0.00000 -0.00000 1.87479 A38 1.88868 0.00000 0.00000 -0.00000 -0.00000 1.88868 A39 0.78780 0.00000 0.00000 0.00010 0.00010 0.78789 A40 3.07389 -0.00000 0.00000 0.00014 0.00014 3.07402 A41 3.08627 -0.00001 0.00000 -0.00007 -0.00007 3.08620 D1 1.13511 -0.00000 0.00000 0.00044 0.00044 1.13555 D2 -1.16092 0.00000 0.00000 0.00046 0.00046 -1.16046 D3 3.10020 0.00000 0.00000 0.00047 0.00047 3.10067 D4 -0.97723 -0.00000 0.00000 0.00043 0.00043 -0.97680 D5 3.00993 -0.00000 0.00000 0.00044 0.00044 3.01037 D6 0.98786 0.00000 0.00000 0.00046 0.00046 0.98832 D7 -3.05492 -0.00000 0.00000 0.00041 0.00041 -3.05450 D8 0.93224 -0.00000 0.00000 0.00043 0.00043 0.93267 D9 -1.08983 0.00000 0.00000 0.00045 0.00045 -1.08938 D10 -2.94250 0.00000 0.00000 0.00018 0.00018 -2.94232 D11 0.91885 0.00000 0.00000 0.00027 0.00027 0.91912 D12 -1.14489 0.00000 0.00000 0.00026 0.00026 -1.14463 D13 -0.64765 -0.00000 0.00000 0.00015 0.00015 -0.64749 D14 -3.06948 -0.00000 0.00000 0.00025 0.00025 -3.06924 D15 1.14996 0.00000 0.00000 0.00024 0.00024 1.15020 D16 1.33946 0.00000 0.00000 0.00019 0.00019 1.33965 D17 -1.08237 0.00000 0.00000 0.00028 0.00028 -1.08209 D18 3.13707 0.00000 0.00000 0.00027 0.00027 3.13734 D19 3.10218 -0.00000 0.00000 -0.00095 -0.00095 3.10123 D20 -1.03307 -0.00001 0.00000 -0.00089 -0.00089 -1.03396 D21 1.02152 -0.00000 0.00000 -0.00087 -0.00087 1.02065 D22 3.07062 0.00000 0.00000 0.00028 0.00028 3.07089 D23 -1.06742 0.00000 0.00000 0.00028 0.00028 -1.06714 D24 0.98509 0.00000 0.00000 0.00030 0.00030 0.98539 D25 0.64664 0.00000 0.00000 0.00036 0.00036 0.64700 D26 2.79179 0.00000 0.00000 0.00036 0.00036 2.79215 D27 -1.43888 0.00000 0.00000 0.00038 0.00038 -1.43850 D28 -1.06790 0.00000 0.00000 0.00032 0.00032 -1.06758 D29 1.07725 0.00000 0.00000 0.00032 0.00032 1.07757 D30 3.12976 0.00000 0.00000 0.00034 0.00034 3.13010 D31 2.65119 0.00000 0.00000 -0.00002 -0.00002 2.65118 D32 -1.58699 0.00000 0.00000 -0.00002 -0.00002 -1.58702 D33 0.42124 -0.00000 0.00000 -0.00007 -0.00007 0.42118 D34 0.70800 0.00000 0.00000 -0.00012 -0.00012 0.70788 D35 -1.46925 -0.00000 0.00000 -0.00014 -0.00014 -1.46939 D36 2.76055 -0.00000 0.00000 -0.00016 -0.00016 2.76039 D37 -0.61190 0.00000 0.00000 0.00014 0.00014 -0.61177 D38 2.33944 0.00000 0.00000 -0.00029 -0.00029 2.33915 D39 -1.81629 -0.00000 0.00000 -0.00032 -0.00032 -1.81661 D40 0.30193 -0.00000 0.00000 -0.00030 -0.00030 0.30163 D41 1.05340 0.00000 0.00000 0.00003 0.00003 1.05344 D42 -3.12041 0.00000 0.00000 0.00005 0.00005 -3.12036 D43 -1.01240 0.00000 0.00000 0.00004 0.00004 -1.01236 D44 -3.05099 -0.00000 0.00000 0.00001 0.00001 -3.05098 D45 -0.94162 -0.00000 0.00000 0.00003 0.00003 -0.94159 D46 1.16639 -0.00000 0.00000 0.00002 0.00002 1.16640 D47 -1.12306 -0.00000 0.00000 0.00003 0.00003 -1.12303 D48 0.98632 0.00000 0.00000 0.00004 0.00004 0.98636 D49 3.09432 0.00000 0.00000 0.00003 0.00003 3.09436 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002243 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-1.054833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535524 -0.160731 0.264949 2 1 0 0.645460 0.069012 1.332930 3 1 0 1.492581 0.053987 -0.224188 4 6 0 -0.615539 0.620099 -0.367773 5 6 0 -0.515402 2.063077 -0.440610 6 1 0 -1.441028 2.560136 -0.718941 7 6 0 0.713777 2.672785 -1.060559 8 1 0 0.646877 3.761200 -1.124571 9 1 0 1.624777 2.405827 -0.518497 10 1 0 0.788142 2.250936 -2.073659 11 1 0 -1.584037 0.303060 0.035810 12 1 0 0.359322 -1.238444 0.169400 13 1 0 -0.600285 0.312648 -1.558939 14 8 0 -0.457953 -0.020887 -2.994042 15 6 0 -1.515328 0.627100 -3.577618 16 1 0 -1.219286 1.184984 -4.500996 17 6 0 -2.674596 -0.314352 -3.966542 18 1 0 -3.067767 -0.821523 -3.075344 19 1 0 -3.504725 0.219600 -4.452508 20 1 0 -2.315998 -1.090785 -4.655222 21 1 0 -1.954791 1.423246 -2.916745 22 17 0 -0.523679 2.978325 1.589287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097931 0.000000 3 H 1.096046 1.772698 0.000000 4 C 1.528064 2.187740 2.187526 0.000000 5 C 2.558824 2.910213 2.848732 1.448281 0.000000 6 H 3.503985 3.843085 3.889938 2.137403 1.086885 7 C 3.133298 3.537384 2.857298 2.541762 1.505643 8 H 4.162296 4.435264 3.907599 3.468854 2.168482 9 H 2.896115 3.138081 2.373867 2.868895 2.168850 10 H 3.368833 4.047962 2.956917 2.745905 2.097943 11 H 2.181775 2.589972 3.097614 1.096075 2.113437 12 H 1.096195 1.773449 1.763396 2.166355 3.469481 13 H 2.200163 3.158188 2.495707 1.230299 2.078910 14 O 3.409923 4.466351 3.388551 2.707948 3.296395 15 C 4.426285 5.393882 4.541087 3.333583 3.592034 16 H 5.254002 6.225542 5.188879 4.215108 4.213459 17 C 5.313566 6.265314 5.613043 4.250183 4.769328 18 H 4.957611 5.832152 5.449072 3.927166 4.666617 19 H 6.222753 7.121658 6.548220 5.019248 5.331959 20 H 5.762314 6.780364 5.953977 4.919441 5.563448 21 H 4.339795 5.162847 4.583569 2.989297 2.934701 22 Cl 3.567836 3.145903 3.988201 3.065902 2.226708 6 7 8 9 10 6 H 0.000000 7 C 2.184623 0.000000 8 H 2.442629 1.092346 0.000000 9 H 3.076223 1.093169 1.777822 0.000000 10 H 2.626797 1.099936 1.789307 1.772703 0.000000 11 H 2.384217 3.478156 4.275768 3.876258 3.724421 12 H 4.296466 4.115355 5.172378 3.918583 4.170249 13 H 2.542370 2.746887 3.692776 3.227200 2.439185 14 O 3.578295 3.516700 4.361164 4.044135 2.749734 15 C 3.451693 3.935648 4.529365 4.730999 3.194482 16 H 4.030403 4.217452 4.638933 5.043754 3.325356 17 C 4.509023 5.371108 5.976546 6.145975 4.706832 18 H 4.431087 5.528980 6.213328 6.242854 5.031045 19 H 4.865847 5.942995 6.391704 6.824062 5.311681 20 H 5.439587 6.022093 6.692225 6.698395 5.240921 21 H 2.527214 3.482532 3.930215 4.419317 2.986561 22 Cl 2.518795 2.940464 3.057469 3.063719 3.958173 11 12 13 14 15 11 H 0.000000 12 H 2.484095 0.000000 13 H 1.873789 2.512746 0.000000 14 O 3.248539 3.486797 1.480211 0.000000 15 C 3.628579 4.586362 2.238582 1.370581 0.000000 16 H 4.636102 5.493415 3.130468 2.074768 1.118705 17 C 4.193965 5.211970 3.239205 2.438316 1.543210 18 H 3.625662 4.737840 3.110353 2.731072 2.181938 19 H 4.882725 6.198289 4.100874 3.386410 2.211150 20 H 4.948167 5.518706 3.807921 2.712293 2.180237 21 H 3.179600 4.686577 2.216246 2.081350 1.124157 22 Cl 3.270274 4.536178 4.125897 5.477819 5.762685 16 17 18 19 20 16 H 0.000000 17 C 2.156751 0.000000 18 H 3.078219 1.098198 0.000000 19 H 2.481440 1.100173 1.780856 0.000000 20 H 2.530945 1.098053 1.770218 1.780808 0.000000 21 H 1.762835 2.153936 2.510549 2.491912 3.077844 22 Cl 6.386821 6.807012 6.532229 7.280143 7.665765 21 22 21 H 0.000000 22 Cl 4.977015 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 0.762534 2.108176 0.014681 2 1 0 1.798128 2.289352 -0.301822 3 1 0 0.724782 2.200435 1.106184 4 6 0 0.253986 0.747664 -0.460046 5 6 0 0.879754 -0.447428 0.066915 6 1 0 0.605146 -1.360688 -0.454492 7 6 0 0.990549 -0.608070 1.559858 8 1 0 1.413829 -1.575210 1.840382 9 1 0 1.587919 0.185248 2.016822 10 1 0 -0.033302 -0.529015 1.953986 11 1 0 0.169741 0.710507 -1.552246 12 1 0 0.139679 2.910121 -0.398331 13 1 0 -0.884642 0.649696 -0.004453 14 8 0 -2.203868 0.555326 0.660198 15 6 0 -2.704610 -0.636728 0.205494 16 1 0 -3.142086 -1.258665 1.026049 17 6 0 -3.795883 -0.473705 -0.873415 18 1 0 -3.390385 0.052711 -1.747770 19 1 0 -4.200911 -1.439345 -1.210865 20 1 0 -4.626364 0.129146 -0.482785 21 1 0 -1.911873 -1.300431 -0.235862 22 17 0 3.003723 -0.602702 -0.583371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4945203 0.6036747 0.5758344 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 447.1227020062 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000516 -0.000025 -0.000023 Ang= -0.06 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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1401 484. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1716. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1355 252. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563618156 A.U. after 6 cycles NFock= 6 Conv=0.96D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.91D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.67D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.83D-13 9.58D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.19D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 132.34 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 0.000006035 0.000000479 -0.000001414 2 1 0.000008323 0.000000560 -0.000003858 3 1 0.000004685 0.000002992 -0.000005228 4 6 0.000002899 -0.000001688 -0.000001325 5 6 -0.000000215 -0.000000328 0.000001610 6 1 -0.000001622 -0.000002215 0.000003009 7 6 -0.000003166 0.000003107 0.000000057 8 1 -0.000004872 0.000001737 -0.000000769 9 1 -0.000001445 0.000003257 -0.000002534 10 1 -0.000002249 0.000001304 -0.000003653 11 1 0.000004401 -0.000003867 0.000001151 12 1 0.000007774 0.000000260 -0.000004588 13 1 0.000001585 0.000001421 -0.000000209 14 8 -0.000002118 0.000002737 -0.000000509 15 6 -0.000001071 0.000000434 0.000000410 16 1 -0.000005548 0.000001848 0.000001735 17 6 -0.000003531 -0.000001324 0.000001377 18 1 0.000000329 -0.000003336 0.000004126 19 1 -0.000004171 -0.000003033 0.000004999 20 1 -0.000002763 0.000000245 0.000000798 21 1 -0.000003579 -0.000001191 0.000002877 22 17 0.000000318 -0.000003397 0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008323 RMS 0.000003052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005685 RMS 0.000001257 Search for a saddle point. Step number 24 out of a maximum of 122 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 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02616 0.00138 0.00231 0.00313 0.00344 Eigenvalues --- 0.00519 0.00834 0.01286 0.01638 0.02456 Eigenvalues --- 0.02944 0.03146 0.03725 0.04266 0.04514 Eigenvalues --- 0.04594 0.04679 0.04723 0.04932 0.05030 Eigenvalues --- 0.05356 0.05656 0.05884 0.06298 0.07694 Eigenvalues --- 0.08537 0.09140 0.09962 0.10511 0.10695 Eigenvalues --- 0.11790 0.12112 0.12276 0.12316 0.13035 Eigenvalues --- 0.13745 0.15338 0.15619 0.16310 0.17092 Eigenvalues --- 0.19934 0.23656 0.25770 0.26417 0.27029 Eigenvalues --- 0.27611 0.29417 0.31729 0.33018 0.33086 Eigenvalues --- 0.33197 0.33300 0.33516 0.33561 0.33942 Eigenvalues --- 0.34522 0.34805 0.35870 0.38260 0.42524 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65836 0.53518 0.30133 -0.12089 -0.12058 A40 A25 D13 A18 A17 1 0.11567 0.10524 0.10239 -0.09061 -0.07855 RFO step: Lambda0=1.644539019D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043616 RMS(Int)= 0.00000006 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 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 R2 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R3 2.88762 0.00000 0.00000 0.00001 0.00001 2.88763 R4 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 R5 2.73685 -0.00000 0.00000 -0.00000 -0.00000 2.73685 R6 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R7 2.32493 -0.00000 0.00000 -0.00003 -0.00003 2.32490 R8 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R9 2.84525 -0.00000 0.00000 -0.00000 -0.00000 2.84525 R10 4.20787 -0.00000 0.00000 0.00008 0.00008 4.20795 R11 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R12 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R13 2.07858 0.00000 0.00000 0.00001 0.00001 2.07859 R14 5.77778 0.00000 0.00000 0.00039 0.00039 5.77817 R15 2.79719 -0.00000 0.00000 0.00008 0.00008 2.79727 R16 2.59002 0.00000 0.00000 -0.00001 -0.00001 2.59001 R17 2.11405 -0.00000 0.00000 -0.00000 -0.00000 2.11404 R18 2.91624 0.00000 0.00000 0.00001 0.00001 2.91625 R19 2.12435 -0.00000 0.00000 0.00000 0.00000 2.12435 R20 2.07529 0.00000 0.00000 0.00000 0.00000 2.07530 R21 2.07903 -0.00000 0.00000 -0.00000 -0.00000 2.07903 R22 2.07502 -0.00000 0.00000 0.00000 0.00000 2.07502 A1 1.88144 -0.00000 0.00000 -0.00000 -0.00000 1.88144 A2 1.95118 0.00000 0.00000 0.00000 0.00000 1.95118 A3 1.88242 0.00000 0.00000 0.00001 0.00001 1.88243 A4 1.95289 -0.00000 0.00000 -0.00001 -0.00001 1.95288 A5 1.86926 -0.00000 0.00000 -0.00000 -0.00000 1.86926 A6 1.92325 0.00000 0.00000 0.00000 0.00000 1.92326 A7 2.06902 0.00000 0.00000 -0.00003 -0.00003 2.06899 A8 1.94479 -0.00000 0.00000 0.00002 0.00002 1.94481 A9 1.83782 0.00000 0.00000 0.00003 0.00003 1.83785 A10 1.94744 0.00000 0.00000 0.00001 0.00001 1.94745 A11 1.77158 -0.00000 0.00000 -0.00002 -0.00002 1.77156 A12 1.87043 -0.00000 0.00000 -0.00001 -0.00001 1.87041 A13 1.99286 0.00000 0.00000 0.00003 0.00003 1.99289 A14 2.07216 -0.00000 0.00000 -0.00003 -0.00003 2.07213 A15 1.94274 0.00000 0.00000 -0.00002 -0.00002 1.94271 A16 1.98736 0.00000 0.00000 0.00004 0.00004 1.98740 A17 1.61312 -0.00000 0.00000 -0.00005 -0.00005 1.61307 A18 1.78436 0.00000 0.00000 0.00003 0.00003 1.78439 A19 1.95802 -0.00000 0.00000 0.00001 0.00001 1.95804 A20 1.95765 -0.00000 0.00000 -0.00002 -0.00002 1.95763 A21 1.85369 0.00000 0.00000 0.00001 0.00001 1.85370 A22 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A23 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A24 1.88254 -0.00000 0.00000 -0.00001 -0.00001 1.88253 A25 1.28315 0.00000 0.00000 -0.00012 -0.00012 1.28303 A26 1.80503 -0.00000 0.00000 -0.00001 -0.00001 1.80501 A27 1.96390 -0.00000 0.00000 -0.00000 -0.00000 1.96390 A28 1.98059 0.00000 0.00000 0.00001 0.00001 1.98060 A29 1.96721 -0.00000 0.00000 0.00000 0.00000 1.96721 A30 1.87025 0.00000 0.00000 0.00001 0.00001 1.87027 A31 1.80854 0.00000 0.00000 -0.00001 -0.00001 1.80854 A32 1.86142 -0.00000 0.00000 -0.00002 -0.00002 1.86140 A33 1.92427 -0.00000 0.00000 -0.00001 -0.00001 1.92427 A34 1.96282 0.00000 0.00000 -0.00000 -0.00000 1.96282 A35 1.92209 0.00000 0.00000 0.00001 0.00001 1.92210 A36 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88857 A37 1.87479 0.00000 0.00000 0.00000 0.00000 1.87479 A38 1.88868 -0.00000 0.00000 0.00000 0.00000 1.88868 A39 0.78789 -0.00000 0.00000 -0.00006 -0.00006 0.78783 A40 3.07402 0.00000 0.00000 -0.00009 -0.00009 3.07394 A41 3.08620 0.00001 0.00000 0.00004 0.00004 3.08624 D1 1.13555 0.00000 0.00000 -0.00027 -0.00027 1.13527 D2 -1.16046 -0.00000 0.00000 -0.00029 -0.00029 -1.16074 D3 3.10067 -0.00000 0.00000 -0.00029 -0.00029 3.10038 D4 -0.97680 0.00000 0.00000 -0.00026 -0.00026 -0.97707 D5 3.01037 0.00000 0.00000 -0.00028 -0.00028 3.01010 D6 0.98832 -0.00000 0.00000 -0.00028 -0.00028 0.98803 D7 -3.05450 0.00000 0.00000 -0.00026 -0.00026 -3.05476 D8 0.93267 0.00000 0.00000 -0.00027 -0.00027 0.93241 D9 -1.08938 -0.00000 0.00000 -0.00028 -0.00028 -1.08966 D10 -2.94232 -0.00000 0.00000 -0.00011 -0.00011 -2.94243 D11 0.91912 -0.00000 0.00000 -0.00017 -0.00017 0.91895 D12 -1.14463 -0.00000 0.00000 -0.00016 -0.00016 -1.14479 D13 -0.64749 0.00000 0.00000 -0.00010 -0.00010 -0.64759 D14 -3.06924 0.00000 0.00000 -0.00015 -0.00015 -3.06939 D15 1.15020 -0.00000 0.00000 -0.00015 -0.00015 1.15005 D16 1.33965 -0.00000 0.00000 -0.00012 -0.00012 1.33953 D17 -1.08209 -0.00000 0.00000 -0.00018 -0.00018 -1.08227 D18 3.13734 -0.00000 0.00000 -0.00017 -0.00017 3.13717 D19 3.10123 0.00000 0.00000 0.00060 0.00060 3.10183 D20 -1.03396 0.00000 0.00000 0.00056 0.00056 -1.03340 D21 1.02065 0.00000 0.00000 0.00055 0.00055 1.02120 D22 3.07089 -0.00000 0.00000 -0.00017 -0.00017 3.07072 D23 -1.06714 -0.00000 0.00000 -0.00017 -0.00017 -1.06732 D24 0.98539 -0.00000 0.00000 -0.00019 -0.00019 0.98520 D25 0.64700 -0.00000 0.00000 -0.00023 -0.00023 0.64678 D26 2.79215 -0.00000 0.00000 -0.00023 -0.00023 2.79192 D27 -1.43850 -0.00000 0.00000 -0.00024 -0.00024 -1.43874 D28 -1.06758 0.00000 0.00000 -0.00020 -0.00020 -1.06778 D29 1.07757 -0.00000 0.00000 -0.00020 -0.00020 1.07737 D30 3.13010 -0.00000 0.00000 -0.00021 -0.00021 3.12989 D31 2.65118 -0.00000 0.00000 0.00001 0.00001 2.65119 D32 -1.58702 -0.00000 0.00000 0.00001 0.00001 -1.58700 D33 0.42118 0.00000 0.00000 0.00004 0.00004 0.42122 D34 0.70788 -0.00000 0.00000 0.00008 0.00008 0.70796 D35 -1.46939 0.00000 0.00000 0.00009 0.00009 -1.46930 D36 2.76039 0.00000 0.00000 0.00010 0.00010 2.76049 D37 -0.61177 -0.00000 0.00000 -0.00009 -0.00009 -0.61185 D38 2.33915 -0.00000 0.00000 0.00018 0.00018 2.33933 D39 -1.81661 0.00000 0.00000 0.00020 0.00020 -1.81641 D40 0.30163 0.00000 0.00000 0.00019 0.00019 0.30182 D41 1.05344 -0.00000 0.00000 -0.00002 -0.00002 1.05342 D42 -3.12036 -0.00000 0.00000 -0.00003 -0.00003 -3.12039 D43 -1.01236 -0.00000 0.00000 -0.00002 -0.00002 -1.01239 D44 -3.05098 0.00000 0.00000 -0.00001 -0.00001 -3.05099 D45 -0.94159 0.00000 0.00000 -0.00002 -0.00002 -0.94161 D46 1.16640 0.00000 0.00000 -0.00001 -0.00001 1.16639 D47 -1.12303 0.00000 0.00000 -0.00002 -0.00002 -1.12304 D48 0.98636 -0.00000 0.00000 -0.00002 -0.00002 0.98634 D49 3.09436 -0.00000 0.00000 -0.00002 -0.00002 3.09434 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-4.234918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.096 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5281 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4483 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0961 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2303 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5056 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2267 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0932 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0999 -DE/DX = 0.0 ! ! R14 R(8,22) 3.0575 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4802 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3706 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1187 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5432 -DE/DX = 0.0 ! ! R19 R(15,21) 1.1242 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0982 -DE/DX = 0.0 ! ! R21 R(17,19) 1.1002 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.7942 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.8547 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8925 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.101 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.1943 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.5459 -DE/DX = 0.0 ! ! A8 A(1,4,11) 111.4283 -DE/DX = 0.0 ! ! A9 A(1,4,13) 105.2993 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.5802 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.5039 -DE/DX = 0.0 ! ! A12 A(11,4,13) 107.1676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.1825 -DE/DX = 0.0 ! ! A14 A(4,5,7) 118.7259 -DE/DX = 0.0 ! ! A15 A(4,5,22) 111.3106 -DE/DX = 0.0 ! ! A16 A(6,5,7) 113.8674 -DE/DX = 0.0 ! ! A17 A(6,5,22) 92.4247 -DE/DX = 0.0 ! ! A18 A(7,5,22) 102.2363 -DE/DX = 0.0 ! ! A19 A(5,7,8) 112.1864 -DE/DX = 0.0 ! ! A20 A(5,7,9) 112.165 -DE/DX = 0.0 ! ! A21 A(5,7,10) 106.2084 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.8701 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.4089 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.8614 -DE/DX = 0.0 ! ! A25 A(7,8,22) 73.5189 -DE/DX = 0.0 ! ! A26 A(13,14,15) 103.4206 -DE/DX = 0.0 ! ! A27 A(14,15,16) 112.5233 -DE/DX = 0.0 ! ! A28 A(14,15,17) 113.4796 -DE/DX = 0.0 ! ! A29 A(14,15,21) 112.7127 -DE/DX = 0.0 ! ! A30 A(16,15,17) 107.1576 -DE/DX = 0.0 ! ! A31 A(16,15,21) 103.6218 -DE/DX = 0.0 ! ! A32 A(17,15,21) 106.6514 -DE/DX = 0.0 ! ! A33 A(15,17,18) 110.2528 -DE/DX = 0.0 ! ! A34 A(15,17,19) 112.4611 -DE/DX = 0.0 ! ! A35 A(15,17,20) 110.1276 -DE/DX = 0.0 ! ! A36 A(18,17,19) 108.2074 -DE/DX = 0.0 ! ! A37 A(18,17,20) 107.4174 -DE/DX = 0.0 ! ! A38 A(19,17,20) 108.2135 -DE/DX = 0.0 ! ! A39 A(5,22,8) 45.143 -DE/DX = 0.0 ! ! A40 L(4,13,14,10,-1) 176.1287 -DE/DX = 0.0 ! ! A41 L(4,13,14,10,-2) 176.8264 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 65.0621 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -66.4894 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 177.6554 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -55.9668 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 172.4817 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 56.6265 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -175.0102 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 53.4383 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -62.4169 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -168.5826 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) 52.6617 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -65.5824 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -37.0987 -DE/DX = 0.0 ! ! D14 D(11,4,5,7) -175.8544 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 65.9015 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 76.7564 -DE/DX = 0.0 ! ! D17 D(13,4,5,7) -61.9993 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 179.7566 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) 177.6874 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) -59.2415 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 58.4789 -DE/DX = 0.0 ! ! D22 D(4,5,7,8) 175.9492 -DE/DX = 0.0 ! ! D23 D(4,5,7,9) -61.1428 -DE/DX = 0.0 ! ! D24 D(4,5,7,10) 56.4587 -DE/DX = 0.0 ! ! D25 D(6,5,7,8) 37.0706 -DE/DX = 0.0 ! ! D26 D(6,5,7,9) 159.9786 -DE/DX = 0.0 ! ! D27 D(6,5,7,10) -82.4199 -DE/DX = 0.0 ! ! D28 D(22,5,7,8) -61.168 -DE/DX = 0.0 ! ! D29 D(22,5,7,9) 61.74 -DE/DX = 0.0 ! ! D30 D(22,5,7,10) 179.3415 -DE/DX = 0.0 ! ! D31 D(4,5,22,8) 151.9012 -DE/DX = 0.0 ! ! D32 D(6,5,22,8) -90.9294 -DE/DX = 0.0 ! ! D33 D(7,5,22,8) 24.1316 -DE/DX = 0.0 ! ! D34 D(5,7,8,22) 40.5586 -DE/DX = 0.0 ! ! D35 D(9,7,8,22) -84.1897 -DE/DX = 0.0 ! ! D36 D(10,7,8,22) 158.1589 -DE/DX = 0.0 ! ! D37 D(7,8,22,5) -35.0516 -DE/DX = 0.0 ! ! D38 D(13,14,15,16) 134.0235 -DE/DX = 0.0 ! ! D39 D(13,14,15,17) -104.084 -DE/DX = 0.0 ! ! D40 D(13,14,15,21) 17.2818 -DE/DX = 0.0 ! ! D41 D(14,15,17,18) 60.3575 -DE/DX = 0.0 ! ! D42 D(14,15,17,19) -178.7833 -DE/DX = 0.0 ! ! D43 D(14,15,17,20) -58.0041 -DE/DX = 0.0 ! ! D44 D(16,15,17,18) -174.8083 -DE/DX = 0.0 ! ! D45 D(16,15,17,19) -53.9491 -DE/DX = 0.0 ! ! D46 D(16,15,17,20) 66.8301 -DE/DX = 0.0 ! ! D47 D(21,15,17,18) -64.3448 -DE/DX = 0.0 ! ! D48 D(21,15,17,19) 56.5144 -DE/DX = 0.0 ! ! D49 D(21,15,17,20) 177.2936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535524 -0.160731 0.264949 2 1 0 0.645460 0.069012 1.332930 3 1 0 1.492581 0.053987 -0.224188 4 6 0 -0.615539 0.620099 -0.367773 5 6 0 -0.515402 2.063077 -0.440610 6 1 0 -1.441028 2.560136 -0.718941 7 6 0 0.713777 2.672785 -1.060559 8 1 0 0.646877 3.761200 -1.124571 9 1 0 1.624777 2.405827 -0.518497 10 1 0 0.788142 2.250936 -2.073659 11 1 0 -1.584037 0.303060 0.035810 12 1 0 0.359322 -1.238444 0.169400 13 1 0 -0.600285 0.312648 -1.558939 14 8 0 -0.457953 -0.020887 -2.994042 15 6 0 -1.515328 0.627100 -3.577618 16 1 0 -1.219286 1.184984 -4.500996 17 6 0 -2.674596 -0.314352 -3.966542 18 1 0 -3.067767 -0.821523 -3.075344 19 1 0 -3.504725 0.219600 -4.452508 20 1 0 -2.315998 -1.090785 -4.655222 21 1 0 -1.954791 1.423246 -2.916745 22 17 0 -0.523679 2.978325 1.589287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097931 0.000000 3 H 1.096046 1.772698 0.000000 4 C 1.528064 2.187740 2.187526 0.000000 5 C 2.558824 2.910213 2.848732 1.448281 0.000000 6 H 3.503985 3.843085 3.889938 2.137403 1.086885 7 C 3.133298 3.537384 2.857298 2.541762 1.505643 8 H 4.162296 4.435264 3.907599 3.468854 2.168482 9 H 2.896115 3.138081 2.373867 2.868895 2.168850 10 H 3.368833 4.047962 2.956917 2.745905 2.097943 11 H 2.181775 2.589972 3.097614 1.096075 2.113437 12 H 1.096195 1.773449 1.763396 2.166355 3.469481 13 H 2.200163 3.158188 2.495707 1.230299 2.078910 14 O 3.409923 4.466351 3.388551 2.707948 3.296395 15 C 4.426285 5.393882 4.541087 3.333583 3.592034 16 H 5.254002 6.225542 5.188879 4.215108 4.213459 17 C 5.313566 6.265314 5.613043 4.250183 4.769328 18 H 4.957611 5.832152 5.449072 3.927166 4.666617 19 H 6.222753 7.121658 6.548220 5.019248 5.331959 20 H 5.762314 6.780364 5.953977 4.919441 5.563448 21 H 4.339795 5.162847 4.583569 2.989297 2.934701 22 Cl 3.567836 3.145903 3.988201 3.065902 2.226708 6 7 8 9 10 6 H 0.000000 7 C 2.184623 0.000000 8 H 2.442629 1.092346 0.000000 9 H 3.076223 1.093169 1.777822 0.000000 10 H 2.626797 1.099936 1.789307 1.772703 0.000000 11 H 2.384217 3.478156 4.275768 3.876258 3.724421 12 H 4.296466 4.115355 5.172378 3.918583 4.170249 13 H 2.542370 2.746887 3.692776 3.227200 2.439185 14 O 3.578295 3.516700 4.361164 4.044135 2.749734 15 C 3.451693 3.935648 4.529365 4.730999 3.194482 16 H 4.030403 4.217452 4.638933 5.043754 3.325356 17 C 4.509023 5.371108 5.976546 6.145975 4.706832 18 H 4.431087 5.528980 6.213328 6.242854 5.031045 19 H 4.865847 5.942995 6.391704 6.824062 5.311681 20 H 5.439587 6.022093 6.692225 6.698395 5.240921 21 H 2.527214 3.482532 3.930215 4.419317 2.986561 22 Cl 2.518795 2.940464 3.057469 3.063719 3.958173 11 12 13 14 15 11 H 0.000000 12 H 2.484095 0.000000 13 H 1.873789 2.512746 0.000000 14 O 3.248539 3.486797 1.480211 0.000000 15 C 3.628579 4.586362 2.238582 1.370581 0.000000 16 H 4.636102 5.493415 3.130468 2.074768 1.118705 17 C 4.193965 5.211970 3.239205 2.438316 1.543210 18 H 3.625662 4.737840 3.110353 2.731072 2.181938 19 H 4.882725 6.198289 4.100874 3.386410 2.211150 20 H 4.948167 5.518706 3.807921 2.712293 2.180237 21 H 3.179600 4.686577 2.216246 2.081350 1.124157 22 Cl 3.270274 4.536178 4.125897 5.477819 5.762685 16 17 18 19 20 16 H 0.000000 17 C 2.156751 0.000000 18 H 3.078219 1.098198 0.000000 19 H 2.481440 1.100173 1.780856 0.000000 20 H 2.530945 1.098053 1.770218 1.780808 0.000000 21 H 1.762835 2.153936 2.510549 2.491912 3.077844 22 Cl 6.386821 6.807012 6.532229 7.280143 7.665765 21 22 21 H 0.000000 22 Cl 4.977015 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 0.762534 2.108176 0.014681 2 1 0 1.798128 2.289352 -0.301822 3 1 0 0.724782 2.200435 1.106184 4 6 0 0.253986 0.747664 -0.460046 5 6 0 0.879754 -0.447428 0.066915 6 1 0 0.605146 -1.360688 -0.454492 7 6 0 0.990549 -0.608070 1.559858 8 1 0 1.413829 -1.575210 1.840382 9 1 0 1.587919 0.185248 2.016822 10 1 0 -0.033302 -0.529015 1.953986 11 1 0 0.169741 0.710507 -1.552246 12 1 0 0.139679 2.910121 -0.398331 13 1 0 -0.884642 0.649696 -0.004453 14 8 0 -2.203868 0.555326 0.660198 15 6 0 -2.704610 -0.636728 0.205494 16 1 0 -3.142086 -1.258665 1.026049 17 6 0 -3.795883 -0.473705 -0.873415 18 1 0 -3.390385 0.052711 -1.747770 19 1 0 -4.200911 -1.439345 -1.210865 20 1 0 -4.626364 0.129146 -0.482785 21 1 0 -1.911873 -1.300431 -0.235862 22 17 0 3.003723 -0.602702 -0.583371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4945203 0.6036747 0.5758344 ********************************************************************** 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 -- -101.46704 -19.02283 -10.23000 -10.18049 -10.17163 Alpha occ. eigenvalues -- -10.16177 -10.14975 -10.14466 -9.38159 -7.14239 Alpha occ. eigenvalues -- -7.13767 -7.13765 -0.88732 -0.79759 -0.72541 Alpha occ. eigenvalues -- -0.70640 -0.68860 -0.63613 -0.55028 -0.53076 Alpha occ. eigenvalues -- -0.45991 -0.44137 -0.41153 -0.40185 -0.39076 Alpha occ. eigenvalues -- -0.38688 -0.37608 -0.34559 -0.34274 -0.33622 Alpha occ. eigenvalues -- -0.32313 -0.31746 -0.30254 -0.26848 -0.25548 Alpha occ. eigenvalues -- -0.25517 -0.16929 -0.16065 Alpha virt. eigenvalues -- -0.01206 0.10016 0.12306 0.13902 0.14893 Alpha virt. eigenvalues -- 0.16923 0.17510 0.18322 0.18513 0.19205 Alpha virt. eigenvalues -- 0.20284 0.20784 0.21167 0.23010 0.23676 Alpha virt. eigenvalues -- 0.26835 0.27581 0.27767 0.32144 0.35180 Alpha virt. eigenvalues -- 0.41127 0.47013 0.48661 0.49392 0.51583 Alpha virt. eigenvalues -- 0.53009 0.54877 0.56495 0.58884 0.60881 Alpha virt. eigenvalues -- 0.61688 0.62638 0.64534 0.66024 0.67876 Alpha virt. eigenvalues -- 0.70149 0.70725 0.72852 0.76849 0.79914 Alpha virt. eigenvalues -- 0.82239 0.84691 0.86248 0.87763 0.89602 Alpha virt. eigenvalues -- 0.90014 0.90929 0.92230 0.92459 0.92908 Alpha virt. eigenvalues -- 0.93472 0.94747 0.95748 0.95885 0.96625 Alpha virt. eigenvalues -- 0.98091 0.99403 1.01859 1.02086 1.03844 Alpha virt. eigenvalues -- 1.06312 1.08355 1.14032 1.16283 1.23314 Alpha virt. eigenvalues -- 1.33346 1.34035 1.42270 1.48369 1.50210 Alpha virt. eigenvalues -- 1.52275 1.53878 1.57187 1.63150 1.67724 Alpha virt. eigenvalues -- 1.71899 1.76072 1.82336 1.85358 1.89840 Alpha virt. eigenvalues -- 1.90325 1.94367 1.98130 2.00423 2.01461 Alpha virt. eigenvalues -- 2.09098 2.12184 2.14626 2.15396 2.20487 Alpha virt. eigenvalues -- 2.22777 2.24228 2.26062 2.30679 2.31944 Alpha virt. eigenvalues -- 2.34394 2.34551 2.45181 2.47637 2.51882 Alpha virt. eigenvalues -- 2.53418 2.62232 2.73373 2.74014 2.75764 Alpha virt. eigenvalues -- 2.92668 3.94940 4.17135 4.20113 4.26365 Alpha virt. eigenvalues -- 4.30147 4.42657 4.44750 4.57046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071691 0.376150 0.374269 0.363078 -0.043174 0.005288 2 H 0.376150 0.580968 -0.033924 -0.035610 -0.007664 0.000049 3 H 0.374269 -0.033924 0.580566 -0.032968 -0.006639 -0.000078 4 C 0.363078 -0.035610 -0.032968 5.311519 0.421425 -0.038963 5 C -0.043174 -0.007664 -0.006639 0.421425 4.977787 0.369672 6 H 0.005288 0.000049 -0.000078 -0.038963 0.369672 0.565282 7 C -0.006746 -0.000425 0.003888 -0.055502 0.373374 -0.044768 8 H 0.000077 -0.000013 -0.000056 0.005040 -0.027000 -0.004832 9 H 0.002875 0.000798 0.000836 -0.004860 -0.031406 0.004721 10 H -0.000742 -0.000049 0.001247 -0.002657 -0.035038 -0.001266 11 H -0.045343 -0.002704 0.005200 0.363494 -0.036259 -0.007006 12 H 0.372026 -0.033941 -0.030626 -0.032422 0.005349 -0.000148 13 H -0.022630 0.002637 -0.003501 0.178323 -0.020062 -0.001883 14 O 0.001201 -0.000045 0.001126 -0.098671 -0.006419 -0.000572 15 C -0.000089 -0.000005 0.000012 0.006335 -0.000851 -0.000367 16 H -0.000002 0.000000 -0.000001 -0.001244 -0.000395 -0.000023 17 C 0.000007 0.000000 0.000003 -0.000682 -0.000015 -0.000102 18 H -0.000019 0.000000 -0.000000 -0.000077 -0.000019 -0.000001 19 H 0.000000 -0.000000 -0.000000 0.000043 -0.000001 0.000009 20 H 0.000001 0.000000 -0.000000 0.000050 0.000005 0.000002 21 H 0.000122 0.000008 -0.000025 0.014766 0.004586 0.005941 22 Cl -0.005963 0.010282 -0.000339 -0.041365 0.099975 -0.033071 7 8 9 10 11 12 1 C -0.006746 0.000077 0.002875 -0.000742 -0.045343 0.372026 2 H -0.000425 -0.000013 0.000798 -0.000049 -0.002704 -0.033941 3 H 0.003888 -0.000056 0.000836 0.001247 0.005200 -0.030626 4 C -0.055502 0.005040 -0.004860 -0.002657 0.363494 -0.032422 5 C 0.373374 -0.027000 -0.031406 -0.035038 -0.036259 0.005349 6 H -0.044768 -0.004832 0.004721 -0.001266 -0.007006 -0.000148 7 C 5.156763 0.368179 0.374562 0.332506 0.005992 0.000086 8 H 0.368179 0.554804 -0.029448 -0.023536 -0.000168 -0.000002 9 H 0.374562 -0.029448 0.545089 -0.026584 -0.000102 -0.000103 10 H 0.332506 -0.023536 -0.026584 0.560459 0.000281 -0.000042 11 H 0.005992 -0.000168 -0.000102 0.000281 0.618590 -0.003087 12 H 0.000086 -0.000002 -0.000103 -0.000042 -0.003087 0.585739 13 H -0.003123 -0.000019 -0.000190 -0.000119 -0.018281 -0.000784 14 O -0.004980 0.000049 -0.000080 0.019583 0.000488 0.000833 15 C -0.000836 0.000014 -0.000001 0.002334 0.000225 -0.000043 16 H 0.000477 -0.000021 -0.000004 -0.000923 -0.000012 0.000002 17 C -0.000038 0.000001 -0.000000 0.000253 0.000169 -0.000002 18 H 0.000003 -0.000000 -0.000000 -0.000006 0.000097 0.000008 19 H 0.000003 -0.000000 0.000000 -0.000012 -0.000015 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000003 -0.000001 -0.000000 21 H 0.000011 -0.000007 0.000057 -0.002184 -0.000521 -0.000018 22 Cl -0.045760 0.000496 -0.001959 0.003409 -0.001595 -0.000033 13 14 15 16 17 18 1 C -0.022630 0.001201 -0.000089 -0.000002 0.000007 -0.000019 2 H 0.002637 -0.000045 -0.000005 0.000000 0.000000 0.000000 3 H -0.003501 0.001126 0.000012 -0.000001 0.000003 -0.000000 4 C 0.178323 -0.098671 0.006335 -0.001244 -0.000682 -0.000077 5 C -0.020062 -0.006419 -0.000851 -0.000395 -0.000015 -0.000019 6 H -0.001883 -0.000572 -0.000367 -0.000023 -0.000102 -0.000001 7 C -0.003123 -0.004980 -0.000836 0.000477 -0.000038 0.000003 8 H -0.000019 0.000049 0.000014 -0.000021 0.000001 -0.000000 9 H -0.000190 -0.000080 -0.000001 -0.000004 -0.000000 -0.000000 10 H -0.000119 0.019583 0.002334 -0.000923 0.000253 -0.000006 11 H -0.018281 0.000488 0.000225 -0.000012 0.000169 0.000097 12 H -0.000784 0.000833 -0.000043 0.000002 -0.000002 0.000008 13 H 0.498881 0.144183 -0.024379 0.006058 0.000324 0.001865 14 O 0.144183 8.516376 0.298872 -0.045934 -0.069393 0.004669 15 C -0.024379 0.298872 4.743951 0.348904 0.340148 -0.029133 16 H 0.006058 -0.045934 0.348904 0.797097 -0.076008 0.007493 17 C 0.000324 -0.069393 0.340148 -0.076008 5.297075 0.358199 18 H 0.001865 0.004669 -0.029133 0.007493 0.358199 0.612143 19 H -0.000066 0.004287 -0.016400 0.005759 0.300617 -0.027662 20 H -0.000335 0.004597 -0.029750 -0.007823 0.357919 -0.036710 21 H -0.023055 -0.058298 0.319381 -0.077189 -0.066626 -0.008342 22 Cl 0.001127 -0.000075 -0.000006 -0.000003 0.000000 -0.000000 19 20 21 22 1 C 0.000000 0.000001 0.000122 -0.005963 2 H -0.000000 0.000000 0.000008 0.010282 3 H -0.000000 -0.000000 -0.000025 -0.000339 4 C 0.000043 0.000050 0.014766 -0.041365 5 C -0.000001 0.000005 0.004586 0.099975 6 H 0.000009 0.000002 0.005941 -0.033071 7 C 0.000003 -0.000000 0.000011 -0.045760 8 H -0.000000 -0.000000 -0.000007 0.000496 9 H 0.000000 0.000000 0.000057 -0.001959 10 H -0.000012 -0.000003 -0.002184 0.003409 11 H -0.000015 -0.000001 -0.000521 -0.001595 12 H 0.000000 -0.000000 -0.000018 -0.000033 13 H -0.000066 -0.000335 -0.023055 0.001127 14 O 0.004287 0.004597 -0.058298 -0.000075 15 C -0.016400 -0.029750 0.319381 -0.000006 16 H 0.005759 -0.007823 -0.077189 -0.000003 17 C 0.300617 0.357919 -0.066626 0.000000 18 H -0.027662 -0.036710 -0.008342 -0.000000 19 H 0.656019 -0.030016 0.004492 0.000000 20 H -0.030016 0.617229 0.008275 0.000000 21 H 0.004492 0.008275 0.846895 0.000246 22 Cl 0.000000 0.000000 0.000246 17.567653 Mulliken charges: 1 1 C -0.442079 2 H 0.143488 3 H 0.141012 4 C -0.319056 5 C -0.037232 6 H 0.182117 7 C -0.453666 8 H 0.156442 9 H 0.165800 10 H 0.173089 11 H 0.120559 12 H 0.137208 13 H 0.285031 14 O -0.711798 15 C 0.041683 16 H 0.043791 17 C -0.441848 18 H 0.117490 19 H 0.102944 20 H 0.116559 21 H 0.031485 22 Cl -0.553020 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020371 4 C 0.086534 5 C 0.144885 7 C 0.041665 14 O -0.711798 15 C 0.116959 17 C -0.104854 22 Cl -0.553020 APT charges: 1 1 C 0.239870 2 H -0.043844 3 H -0.036101 4 C -0.683683 5 C 1.354577 6 H -0.080167 7 C -0.050076 8 H -0.015143 9 H 0.001125 10 H 0.036430 11 H -0.008065 12 H -0.045518 13 H 0.803033 14 O -1.458430 15 C 0.945155 16 H -0.283308 17 C 0.068519 18 H -0.064478 19 H -0.105408 20 H -0.069869 21 H -0.218302 22 Cl -1.286318 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.114407 4 C 0.111284 5 C 1.274410 7 C -0.027664 14 O -1.458430 15 C 0.443546 17 C -0.171236 22 Cl -1.286318 Electronic spatial extent (au): = 2093.4343 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6805 Y= -0.5169 Z= 0.2981 Tot= 0.9050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.3779 YY= -64.7662 ZZ= -64.7309 XY= 7.3941 XZ= 9.2922 YZ= -2.5204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7529 YY= 13.8588 ZZ= 13.8941 XY= 7.3941 XZ= 9.2922 YZ= -2.5204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8857 YYY= 0.2621 ZZZ= 3.1814 XYY= 2.0290 XXY= 10.6272 XXZ= 11.8619 XZZ= 4.5211 YZZ= 0.8949 YYZ= 0.5430 XYZ= 0.2766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2511.9626 YYYY= -444.8719 ZZZZ= -318.8401 XXXY= 42.9007 XXXZ= 32.6541 YYYX= -10.9654 YYYZ= -2.2510 ZZZX= 0.5754 ZZZY= -0.5596 XXYY= -452.5058 XXZZ= -436.3708 YYZZ= -126.0005 XXYZ= -16.6854 YYXZ= 5.2401 ZZXY= -0.2793 N-N= 4.471227020062D+02 E-N=-2.726815460350D+03 KE= 7.680905343612D+02 Exact polarizability: 195.397 -12.939 104.293 -13.809 0.069 97.318 Approx polarizability: 214.423 -25.348 117.455 -22.794 5.101 106.659 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -473.5557 -11.4935 -0.0025 0.0021 0.0028 9.3316 Low frequencies --- 21.5620 47.9569 54.6982 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 625.4807468 72.0348929 57.4606270 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 -- -473.5526 47.5484 52.0764 Red. masses -- 3.0328 3.2482 3.4309 Frc consts -- 0.4007 0.0043 0.0055 IR Inten -- 3728.9430 2.5739 0.8145 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.06 -0.00 0.06 0.07 0.06 0.11 2 1 0.07 0.07 0.04 0.09 -0.02 0.17 0.09 0.00 0.16 3 1 -0.01 -0.03 -0.02 -0.04 -0.07 0.07 0.03 0.02 0.11 4 6 0.10 0.02 -0.08 0.05 0.05 -0.07 -0.01 0.11 0.04 5 6 0.27 -0.06 -0.04 -0.01 -0.00 -0.10 -0.08 0.05 -0.01 6 1 0.08 -0.04 0.01 0.02 0.04 -0.19 -0.13 0.09 -0.03 7 6 0.01 -0.00 -0.02 -0.13 -0.11 -0.11 -0.06 0.00 -0.01 8 1 -0.08 -0.01 0.09 -0.18 -0.15 -0.14 -0.13 -0.04 -0.05 9 1 -0.02 -0.01 0.03 -0.12 -0.17 -0.02 0.01 -0.05 -0.00 10 1 -0.06 0.09 -0.21 -0.15 -0.09 -0.17 -0.04 0.07 0.01 11 1 0.34 0.03 -0.10 0.13 0.12 -0.08 0.00 0.17 0.04 12 1 0.05 -0.01 -0.03 0.12 0.05 0.06 0.14 0.12 0.11 13 1 0.61 0.04 -0.46 0.03 0.06 -0.14 -0.01 0.14 0.01 14 8 -0.15 -0.03 0.09 0.02 0.10 -0.14 -0.04 0.11 -0.01 15 6 -0.01 0.02 0.03 0.04 0.03 0.02 0.09 0.02 0.09 16 1 -0.03 -0.16 -0.07 0.22 0.05 0.12 0.03 0.10 0.11 17 6 -0.01 -0.01 -0.01 -0.14 -0.12 0.18 0.22 -0.20 -0.07 18 1 -0.01 0.02 0.01 -0.33 -0.15 0.08 0.30 -0.30 -0.10 19 1 -0.00 -0.01 -0.05 -0.12 -0.18 0.32 0.31 -0.27 0.01 20 1 -0.02 -0.02 -0.00 -0.13 -0.16 0.28 0.14 -0.18 -0.26 21 1 0.01 0.03 -0.05 0.03 0.07 -0.07 0.19 0.01 0.27 22 17 -0.10 0.02 0.03 0.05 0.02 0.06 -0.09 -0.06 -0.06 4 5 6 A A A Frequencies -- 78.8627 94.3523 137.3828 Red. masses -- 3.1317 3.7819 2.3095 Frc consts -- 0.0115 0.0198 0.0257 IR Inten -- 8.1562 27.0837 5.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.09 -0.02 -0.09 0.10 0.14 -0.06 -0.11 2 1 -0.07 -0.06 -0.13 0.01 -0.08 0.18 0.05 -0.12 -0.43 3 1 -0.01 -0.10 -0.08 -0.11 -0.08 0.10 0.49 -0.03 -0.10 4 6 -0.04 -0.09 -0.08 0.03 -0.10 0.08 -0.04 -0.06 0.07 5 6 -0.02 -0.08 -0.09 0.09 -0.07 0.08 -0.05 -0.06 0.06 6 1 0.05 -0.08 -0.14 0.09 -0.10 0.11 -0.04 -0.06 0.06 7 6 -0.10 -0.13 -0.09 0.19 -0.04 0.08 -0.00 -0.10 0.06 8 1 -0.11 -0.14 -0.10 0.24 -0.02 0.07 0.06 -0.08 0.01 9 1 -0.12 -0.14 -0.04 0.19 -0.01 0.02 -0.04 -0.08 0.07 10 1 -0.11 -0.13 -0.13 0.22 -0.08 0.16 0.01 -0.17 0.10 11 1 -0.05 -0.09 -0.08 0.06 -0.10 0.08 -0.15 -0.12 0.08 12 1 -0.09 -0.09 -0.05 0.00 -0.10 0.05 0.05 -0.05 0.06 13 1 -0.02 -0.06 -0.04 0.01 -0.08 0.00 -0.03 0.06 0.15 14 8 0.03 0.05 0.09 -0.11 0.15 -0.16 -0.05 0.07 0.00 15 6 -0.05 0.05 0.16 -0.15 0.09 0.05 0.09 0.03 -0.07 16 1 -0.26 0.22 0.18 -0.25 0.28 0.14 0.22 -0.10 -0.10 17 6 0.15 0.05 -0.04 -0.08 -0.07 -0.05 0.01 -0.03 0.00 18 1 0.36 -0.12 -0.04 0.01 -0.29 -0.15 -0.12 0.15 0.05 19 1 0.07 0.06 0.03 -0.13 -0.12 0.14 0.16 -0.06 -0.09 20 1 0.17 0.22 -0.26 -0.06 0.08 -0.24 -0.08 -0.22 0.11 21 1 -0.06 -0.10 0.37 -0.17 -0.05 0.23 0.16 0.19 -0.17 22 17 0.03 0.09 0.05 0.03 0.05 -0.07 -0.05 0.08 -0.00 7 8 9 A A A Frequencies -- 161.7410 184.2637 207.4781 Red. masses -- 1.3513 2.7749 2.9838 Frc consts -- 0.0208 0.0555 0.0757 IR Inten -- 6.9331 15.8451 11.8811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.02 0.26 0.02 -0.04 -0.04 0.01 -0.02 2 1 -0.21 0.31 -0.48 0.31 -0.26 -0.02 0.03 -0.12 0.16 3 1 0.49 -0.09 0.01 0.25 0.11 -0.05 -0.25 0.11 -0.03 4 6 0.01 0.05 0.02 0.01 0.08 0.03 -0.07 0.01 0.00 5 6 0.03 0.04 -0.02 -0.07 0.05 0.02 -0.02 -0.00 -0.03 6 1 0.01 0.06 -0.05 -0.06 0.06 -0.01 0.05 -0.00 -0.06 7 6 0.03 -0.03 -0.03 -0.07 0.02 0.01 0.01 0.00 -0.04 8 1 -0.00 -0.06 -0.08 -0.06 0.02 -0.01 -0.01 -0.00 -0.04 9 1 0.06 -0.08 0.01 -0.08 0.02 0.03 0.03 0.00 -0.06 10 1 0.03 -0.02 -0.02 -0.08 0.01 -0.01 0.01 0.04 -0.02 11 1 -0.05 0.06 0.02 -0.03 0.07 0.03 -0.11 0.01 0.01 12 1 -0.37 0.02 0.40 0.47 0.13 -0.13 0.10 0.02 -0.21 13 1 0.03 0.01 0.04 -0.02 0.07 0.04 0.02 0.06 0.02 14 8 -0.04 0.00 -0.00 -0.06 -0.11 0.03 -0.21 0.08 0.13 15 6 -0.05 -0.00 0.02 -0.15 -0.08 0.05 -0.02 0.05 0.01 16 1 -0.08 0.03 0.02 -0.28 0.02 0.06 0.05 -0.12 -0.08 17 6 -0.02 -0.02 -0.01 -0.07 -0.02 -0.03 -0.01 -0.03 -0.03 18 1 0.01 -0.07 -0.03 0.05 -0.19 -0.08 -0.10 0.34 0.15 19 1 -0.04 -0.03 0.02 -0.21 0.00 0.06 0.35 -0.08 -0.31 20 1 -0.02 0.01 -0.06 0.00 0.15 -0.15 -0.25 -0.41 0.05 21 1 -0.05 -0.03 0.06 -0.20 -0.19 0.14 0.10 0.22 -0.04 22 17 0.03 -0.04 0.02 0.06 0.03 -0.02 0.15 -0.05 -0.01 10 11 12 A A A Frequencies -- 241.3802 258.6467 291.0214 Red. masses -- 1.8449 2.2333 1.2699 Frc consts -- 0.0633 0.0880 0.0634 IR Inten -- 3.0537 6.1797 0.1624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.08 0.06 -0.09 0.04 0.03 -0.06 0.06 2 1 -0.06 0.03 -0.09 0.07 -0.18 0.03 0.00 -0.03 -0.02 3 1 0.21 -0.29 0.10 0.11 -0.18 0.05 0.14 -0.19 0.08 4 6 0.03 -0.06 -0.04 -0.08 -0.00 -0.04 -0.01 -0.01 -0.03 5 6 -0.02 -0.04 0.03 -0.06 -0.00 -0.11 -0.00 -0.01 -0.04 6 1 0.04 -0.08 0.07 -0.08 -0.02 -0.07 0.01 -0.04 0.00 7 6 -0.13 0.12 0.06 0.17 0.08 -0.12 -0.01 0.09 -0.04 8 1 -0.48 0.02 0.23 -0.07 -0.03 -0.13 0.44 0.31 0.03 9 1 0.11 -0.02 -0.02 0.54 -0.09 -0.33 -0.42 0.40 -0.04 10 1 -0.14 0.53 -0.03 0.29 0.43 0.12 -0.06 -0.37 -0.09 11 1 0.11 -0.03 -0.05 -0.16 0.07 -0.04 -0.01 0.04 -0.04 12 1 -0.13 -0.07 0.34 0.14 0.03 0.14 -0.01 -0.01 0.23 13 1 0.04 -0.03 -0.10 -0.10 0.01 0.04 -0.02 -0.01 -0.02 14 8 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 15 6 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.02 16 1 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 0.03 0.03 17 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 18 1 -0.01 0.06 0.03 -0.01 0.04 0.02 -0.00 0.13 0.07 19 1 0.04 0.01 -0.04 0.02 0.00 -0.04 0.12 -0.01 -0.11 20 1 -0.02 -0.04 0.03 -0.03 -0.04 0.01 -0.08 -0.12 0.02 21 1 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.02 0.04 22 17 0.04 0.02 -0.06 -0.04 0.01 0.08 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 304.8296 430.0954 483.4967 Red. masses -- 1.3438 2.8325 2.2935 Frc consts -- 0.0736 0.3087 0.3159 IR Inten -- 19.8905 40.4409 11.8042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 2 1 0.01 0.04 -0.00 -0.00 0.03 0.02 0.01 -0.16 -0.06 3 1 -0.01 0.05 -0.02 -0.03 -0.01 0.00 0.05 0.22 -0.01 4 6 0.05 0.01 -0.00 0.03 -0.01 -0.01 -0.10 -0.04 0.19 5 6 0.01 0.01 0.02 0.00 -0.00 -0.00 0.21 -0.00 -0.09 6 1 -0.01 0.03 0.01 -0.01 -0.00 0.00 0.20 0.01 -0.11 7 6 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.07 0.05 -0.07 8 1 -0.10 -0.09 -0.02 -0.01 0.00 0.00 -0.22 0.05 0.15 9 1 0.09 -0.12 0.04 0.00 -0.00 -0.00 -0.12 0.05 0.01 10 1 0.01 0.06 0.03 -0.01 0.01 -0.01 -0.15 0.19 -0.32 11 1 0.07 -0.01 -0.00 0.01 -0.01 -0.01 -0.46 0.05 0.21 12 1 0.01 0.01 -0.05 -0.02 -0.02 -0.00 0.08 -0.03 -0.14 13 1 -0.01 -0.03 -0.03 0.01 -0.01 0.06 -0.08 -0.11 0.43 14 8 0.07 -0.02 -0.07 0.18 -0.01 0.18 0.04 0.01 -0.04 15 6 -0.07 -0.02 0.06 -0.05 0.17 -0.06 -0.01 -0.01 -0.00 16 1 -0.17 0.14 0.12 -0.10 0.13 -0.12 -0.02 0.05 0.02 17 6 -0.00 0.00 0.00 -0.12 -0.11 -0.12 -0.00 -0.00 0.00 18 1 -0.02 0.43 0.26 -0.33 -0.27 -0.31 -0.00 0.01 0.01 19 1 0.36 -0.01 -0.40 0.20 -0.35 0.19 0.02 -0.01 -0.00 20 1 -0.26 -0.39 0.06 -0.35 -0.29 -0.30 -0.02 -0.02 -0.00 21 1 -0.14 -0.16 0.17 -0.11 0.13 -0.11 -0.02 -0.02 0.02 22 17 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 16 17 18 A A A Frequencies -- 561.6040 799.3428 817.9618 Red. masses -- 2.4797 1.0950 1.9279 Frc consts -- 0.4608 0.4122 0.7600 IR Inten -- 7.3488 7.3955 389.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.02 0.00 -0.01 -0.00 0.03 -0.09 -0.03 2 1 0.04 -0.30 0.06 0.00 0.01 0.01 0.03 0.28 0.17 3 1 0.00 -0.39 0.00 -0.01 -0.00 -0.00 -0.21 -0.20 -0.03 4 6 -0.15 0.03 -0.13 0.02 -0.00 0.00 0.21 -0.03 0.00 5 6 0.13 0.23 0.05 -0.00 0.01 0.00 -0.02 0.10 0.01 6 1 0.23 0.17 0.12 -0.01 0.01 0.00 -0.15 0.11 0.07 7 6 0.01 -0.03 0.08 -0.00 0.00 -0.00 -0.02 0.05 -0.06 8 1 -0.07 -0.15 -0.22 -0.01 -0.00 -0.02 -0.05 -0.03 -0.30 9 1 -0.01 -0.23 0.47 0.00 -0.01 0.01 0.01 -0.09 0.13 10 1 -0.04 -0.15 -0.03 -0.00 -0.00 -0.00 -0.02 -0.08 -0.03 11 1 -0.10 -0.07 -0.13 -0.01 -0.01 0.00 -0.43 -0.16 0.06 12 1 0.19 0.15 0.18 -0.01 -0.02 -0.01 -0.18 -0.25 -0.03 13 1 -0.14 -0.00 -0.05 -0.00 -0.03 0.03 0.08 -0.06 0.46 14 8 0.01 0.01 0.00 0.01 0.00 -0.01 -0.04 0.04 0.03 15 6 0.00 0.00 -0.00 -0.05 -0.00 0.05 -0.01 -0.05 -0.01 16 1 0.01 0.01 0.00 0.40 -0.24 0.09 -0.03 -0.01 -0.00 17 6 0.00 -0.00 -0.00 -0.04 0.00 0.03 -0.02 -0.02 -0.02 18 1 -0.00 -0.00 -0.01 0.46 -0.12 0.19 -0.03 0.03 0.00 19 1 0.01 -0.01 0.01 0.12 -0.00 -0.14 -0.11 0.04 -0.07 20 1 -0.00 -0.01 -0.00 -0.19 0.11 -0.45 0.05 0.01 0.07 21 1 0.00 0.01 -0.01 -0.10 0.22 -0.40 0.05 0.01 0.07 22 17 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.00 19 20 21 A A A Frequencies -- 857.7195 876.5358 944.7431 Red. masses -- 1.6227 2.0876 1.3545 Frc consts -- 0.7034 0.9450 0.7123 IR Inten -- 11.6221 19.9014 89.1209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.02 0.00 -0.02 -0.01 -0.00 -0.03 0.00 2 1 -0.10 -0.26 -0.26 0.00 0.03 0.03 -0.01 -0.03 -0.05 3 1 0.13 0.26 -0.01 -0.04 -0.05 -0.01 0.02 0.06 -0.01 4 6 0.04 -0.01 0.11 0.02 0.00 0.01 0.05 0.00 -0.02 5 6 -0.02 0.10 0.06 -0.01 0.01 0.01 0.03 0.04 -0.08 6 1 0.11 0.14 -0.06 -0.14 0.01 0.07 0.50 0.10 -0.42 7 6 -0.00 0.03 -0.11 0.00 0.01 -0.02 -0.08 -0.02 0.09 8 1 -0.01 -0.01 -0.25 -0.02 -0.01 -0.07 0.20 0.08 0.05 9 1 -0.00 -0.01 -0.03 -0.00 -0.02 0.05 0.14 0.02 -0.26 10 1 -0.01 -0.00 -0.11 -0.01 -0.02 -0.04 0.12 0.00 0.56 11 1 0.64 0.06 0.06 -0.14 -0.03 0.02 0.03 0.14 -0.03 12 1 -0.06 -0.25 -0.22 -0.03 -0.04 -0.00 -0.02 -0.08 -0.07 13 1 -0.10 -0.01 -0.23 0.10 -0.06 0.04 -0.10 -0.04 0.14 14 8 -0.01 0.00 0.01 -0.05 -0.09 -0.05 -0.01 0.01 0.01 15 6 -0.00 0.00 -0.01 -0.10 0.09 -0.10 -0.03 -0.02 -0.02 16 1 -0.00 0.00 -0.01 -0.20 -0.01 -0.19 -0.03 -0.01 -0.03 17 6 0.01 0.00 0.00 0.16 0.07 0.15 0.02 0.00 0.02 18 1 -0.01 -0.00 -0.01 -0.00 -0.14 -0.05 0.01 -0.01 0.01 19 1 0.01 -0.00 0.02 0.54 -0.23 0.54 0.04 -0.02 0.05 20 1 0.01 -0.01 0.02 -0.06 -0.14 0.00 0.01 -0.01 0.01 21 1 0.01 0.01 -0.00 -0.20 -0.02 -0.18 -0.01 0.02 -0.01 22 17 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 22 23 24 A A A Frequencies -- 982.4708 1018.4067 1036.2198 Red. masses -- 1.8644 1.3734 1.9466 Frc consts -- 1.0603 0.8393 1.2315 IR Inten -- 651.8637 3.9028 653.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.01 0.04 0.03 0.09 0.03 -0.05 -0.00 2 1 0.09 0.21 0.16 -0.04 0.09 -0.14 -0.01 0.16 -0.02 3 1 0.01 -0.04 0.03 0.11 0.45 0.05 -0.05 0.08 -0.02 4 6 -0.01 -0.14 -0.03 -0.03 -0.06 -0.07 0.00 0.05 -0.03 5 6 -0.00 0.00 0.08 -0.00 -0.04 -0.06 -0.01 0.00 -0.08 6 1 0.57 -0.11 -0.00 0.06 -0.25 0.27 -0.18 0.04 -0.06 7 6 0.00 0.01 -0.10 -0.01 0.08 0.04 0.09 -0.05 0.07 8 1 -0.04 -0.01 -0.13 -0.05 -0.08 -0.40 -0.13 -0.03 0.47 9 1 -0.01 -0.00 -0.05 0.07 -0.18 0.39 -0.15 0.07 0.19 10 1 -0.01 0.03 -0.13 0.00 -0.18 0.10 -0.06 0.09 -0.33 11 1 0.24 -0.41 -0.04 -0.09 0.28 -0.08 0.19 0.21 -0.05 12 1 0.08 0.24 0.17 -0.07 -0.20 -0.21 -0.11 -0.20 -0.09 13 1 -0.35 -0.01 0.10 -0.04 -0.05 -0.01 -0.36 0.13 0.04 14 8 -0.00 0.05 0.04 -0.00 0.00 0.00 0.03 0.09 0.06 15 6 -0.06 -0.05 -0.06 -0.00 -0.00 -0.00 -0.12 -0.07 -0.12 16 1 -0.03 0.00 -0.04 0.00 -0.01 -0.01 -0.07 0.04 -0.07 17 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.04 -0.06 0.05 18 1 0.04 -0.01 0.03 0.00 0.00 0.00 0.16 0.02 0.16 19 1 0.03 -0.01 0.03 -0.01 0.00 -0.00 -0.07 0.04 -0.08 20 1 0.04 -0.01 0.05 0.01 0.00 0.01 0.16 0.03 0.14 21 1 -0.02 0.04 -0.03 0.00 0.01 -0.00 -0.09 0.02 -0.08 22 17 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1058.5074 1099.8530 1137.5742 Red. masses -- 1.4797 1.8020 1.5165 Frc consts -- 0.9768 1.2843 1.1563 IR Inten -- 21.6593 488.1397 71.4496 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.02 -0.04 0.02 0.03 -0.03 -0.00 0.04 2 1 0.05 0.55 0.13 -0.03 -0.20 -0.09 -0.05 -0.18 -0.12 3 1 -0.26 -0.01 -0.03 0.14 0.11 0.03 0.09 0.13 0.03 4 6 -0.10 0.03 0.02 0.09 -0.03 -0.05 0.06 0.02 -0.05 5 6 -0.02 0.02 0.02 -0.04 0.02 -0.04 -0.10 0.01 0.06 6 1 0.33 -0.03 -0.07 0.05 0.05 -0.13 0.59 -0.04 -0.18 7 6 0.02 -0.02 -0.00 0.07 -0.02 0.03 0.08 -0.02 -0.01 8 1 -0.02 -0.01 0.09 -0.12 -0.03 0.28 -0.11 -0.04 0.19 9 1 -0.04 0.03 0.00 -0.12 0.04 0.19 -0.13 0.07 0.09 10 1 -0.01 0.05 -0.08 -0.04 0.05 -0.25 -0.04 0.08 -0.29 11 1 0.02 0.03 0.01 0.03 0.02 -0.05 -0.39 0.06 -0.01 12 1 -0.31 -0.40 -0.06 0.11 0.10 -0.03 0.03 -0.03 -0.09 13 1 -0.09 0.27 -0.09 -0.19 -0.10 0.16 0.27 -0.02 0.01 14 8 -0.01 -0.05 -0.03 -0.04 0.03 -0.01 -0.01 -0.06 -0.02 15 6 0.06 0.01 0.05 0.06 -0.12 0.08 0.00 0.10 -0.00 16 1 0.05 0.03 0.07 0.05 -0.16 0.03 0.00 0.06 0.00 17 6 -0.03 0.05 -0.02 -0.02 0.13 -0.04 0.00 -0.05 0.01 18 1 -0.08 -0.04 -0.10 -0.26 -0.12 -0.30 0.09 0.07 0.11 19 1 0.10 -0.04 0.08 0.26 -0.11 0.28 -0.12 0.05 -0.12 20 1 -0.13 -0.03 -0.12 -0.29 -0.14 -0.20 0.12 0.07 0.07 21 1 0.04 -0.04 0.05 0.08 -0.04 0.06 0.02 0.07 0.02 22 17 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 28 29 30 A A A Frequencies -- 1178.9781 1188.2326 1206.2012 Red. masses -- 1.7350 1.6846 1.8500 Frc consts -- 1.4209 1.4013 1.5859 IR Inten -- 8.0244 18.1202 94.7646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.10 0.01 0.01 -0.03 -0.03 -0.04 -0.03 2 1 0.04 -0.11 0.12 0.03 0.06 0.07 -0.02 -0.08 -0.02 3 1 -0.08 -0.39 -0.06 -0.05 -0.11 -0.02 -0.03 -0.10 -0.03 4 6 0.04 0.06 0.11 -0.00 -0.00 0.04 -0.00 0.12 -0.01 5 6 -0.05 -0.11 -0.08 -0.02 -0.01 -0.05 0.01 -0.07 0.11 6 1 0.34 -0.17 -0.17 0.02 0.03 -0.15 0.35 -0.31 0.37 7 6 0.03 0.10 0.04 0.02 0.03 0.03 -0.02 -0.02 -0.05 8 1 -0.11 -0.05 -0.24 -0.05 -0.02 -0.03 0.06 0.00 -0.12 9 1 0.02 -0.13 0.45 -0.01 -0.04 0.18 0.03 0.03 -0.22 10 1 -0.02 -0.16 -0.04 -0.01 -0.05 -0.02 -0.00 0.03 -0.01 11 1 0.21 0.17 0.09 0.14 -0.04 0.03 -0.22 0.44 -0.00 12 1 0.04 0.19 0.15 -0.02 0.02 0.05 -0.00 -0.00 -0.00 13 1 -0.04 0.15 0.00 -0.05 -0.09 -0.01 0.17 0.12 -0.04 14 8 -0.01 -0.01 0.01 0.03 -0.03 -0.04 0.05 0.10 0.01 15 6 0.04 -0.00 -0.04 -0.13 0.05 0.13 -0.06 -0.12 0.02 16 1 -0.03 0.17 0.04 0.15 -0.45 -0.08 -0.07 -0.30 -0.13 17 6 -0.03 0.00 0.03 0.08 -0.02 -0.08 0.03 0.03 -0.02 18 1 0.10 -0.04 0.05 -0.28 0.14 -0.14 -0.12 -0.02 -0.11 19 1 0.05 -0.00 -0.04 -0.17 0.02 0.10 0.03 -0.02 0.10 20 1 -0.06 0.03 -0.10 0.21 -0.09 0.32 -0.02 -0.08 0.04 21 1 -0.02 -0.13 0.06 0.12 0.49 -0.12 -0.11 -0.05 -0.14 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 -- 1289.1822 1316.5611 1393.4867 Red. masses -- 1.2676 1.0871 1.2255 Frc consts -- 1.2412 1.1103 1.4021 IR Inten -- 865.1950 8.5965 19.2659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.00 -0.00 0.00 0.02 -0.00 -0.05 2 1 0.01 0.01 0.05 -0.00 -0.01 -0.00 0.05 0.17 0.16 3 1 0.04 -0.04 -0.02 0.01 0.00 0.00 -0.02 0.02 -0.05 4 6 0.05 0.01 -0.02 0.01 -0.00 -0.00 -0.03 -0.09 -0.01 5 6 0.04 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.06 6 1 0.02 -0.22 0.42 0.01 -0.01 0.00 -0.09 0.21 -0.24 7 6 -0.01 -0.04 -0.04 -0.00 -0.00 0.00 0.02 0.00 0.03 8 1 0.00 0.02 0.13 0.00 0.00 0.00 -0.04 -0.06 -0.14 9 1 -0.02 0.02 -0.13 0.00 -0.00 -0.00 -0.02 0.10 -0.11 10 1 0.02 0.04 0.04 -0.00 0.00 0.00 -0.05 0.01 -0.16 11 1 0.15 0.39 -0.04 -0.03 0.00 0.00 0.12 0.66 -0.04 12 1 0.07 0.09 0.03 0.01 0.01 -0.00 0.03 0.12 0.15 13 1 -0.40 0.06 0.30 -0.03 0.05 -0.01 0.11 -0.40 0.14 14 8 -0.04 -0.08 -0.01 -0.03 -0.00 0.02 -0.01 0.01 -0.00 15 6 -0.01 0.06 -0.00 -0.01 0.00 0.01 0.03 0.02 0.01 16 1 0.16 0.20 0.18 0.42 0.33 0.44 -0.09 -0.02 -0.07 17 6 -0.01 0.00 -0.01 0.05 -0.00 -0.05 0.00 -0.01 0.01 18 1 0.03 0.02 0.02 -0.18 0.06 -0.12 -0.03 0.02 0.00 19 1 0.01 -0.00 0.01 -0.04 0.00 0.05 -0.04 0.02 -0.05 20 1 0.02 0.01 0.02 0.11 -0.06 0.17 0.00 0.02 -0.04 21 1 0.24 0.27 0.18 -0.43 -0.27 -0.39 -0.11 -0.09 -0.10 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 -- 1395.5165 1402.5557 1422.8479 Red. masses -- 1.2167 1.2636 1.2670 Frc consts -- 1.3960 1.4646 1.5113 IR Inten -- 81.6210 19.3222 32.2500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.01 0.01 -0.00 -0.05 -0.11 -0.02 2 1 0.03 -0.15 -0.06 0.01 -0.04 -0.02 -0.07 0.42 0.15 3 1 -0.12 -0.20 0.01 -0.04 -0.05 0.00 0.19 0.42 -0.04 4 6 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.03 -0.01 5 6 -0.03 0.05 -0.05 -0.01 0.01 -0.00 0.01 -0.03 0.02 6 1 0.09 -0.18 0.29 0.01 -0.00 0.01 0.00 0.03 -0.06 7 6 0.01 -0.02 -0.07 0.00 -0.00 -0.01 0.01 0.02 -0.08 8 1 -0.11 0.04 0.34 -0.02 0.00 0.03 -0.15 0.03 0.21 9 1 -0.16 -0.04 0.19 -0.02 0.00 0.02 -0.11 -0.06 0.23 10 1 0.15 0.01 0.31 0.02 0.00 0.03 0.14 -0.09 0.32 11 1 0.25 -0.01 -0.01 0.06 0.03 -0.01 -0.01 -0.09 -0.00 12 1 -0.15 -0.13 -0.05 -0.04 -0.03 -0.01 0.33 0.29 0.15 13 1 0.17 -0.32 0.25 0.08 -0.10 0.06 -0.01 0.09 0.03 14 8 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 15 6 0.04 0.02 0.03 0.02 -0.01 0.01 0.02 0.01 0.02 16 1 -0.17 -0.06 -0.13 -0.02 -0.02 -0.00 -0.12 -0.05 -0.09 17 6 0.01 -0.02 0.02 -0.10 0.02 -0.10 -0.01 -0.01 -0.01 18 1 -0.08 0.02 -0.01 0.49 0.07 0.23 0.02 0.02 0.03 19 1 -0.08 0.05 -0.09 0.34 -0.32 0.37 0.00 -0.02 0.01 20 1 -0.01 0.02 -0.08 0.24 0.08 0.47 0.03 0.02 0.02 21 1 -0.19 -0.13 -0.18 -0.02 -0.04 -0.03 -0.09 -0.04 -0.11 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 -- 1438.2144 1456.5909 1470.9904 Red. masses -- 1.3370 1.4215 1.2516 Frc consts -- 1.6294 1.7769 1.5956 IR Inten -- 10.0231 17.4976 110.7362 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.02 -0.02 0.03 0.00 -0.03 -0.03 2 1 0.04 -0.14 -0.02 -0.07 0.02 -0.23 0.02 0.13 0.12 3 1 -0.05 -0.17 0.01 -0.18 0.03 0.02 0.00 0.19 -0.04 4 6 -0.00 -0.05 -0.00 -0.06 0.11 -0.07 -0.01 0.00 0.04 5 6 0.02 -0.02 0.08 0.02 -0.08 0.06 -0.04 0.05 -0.06 6 1 -0.12 0.22 -0.26 -0.03 0.08 -0.20 0.11 -0.14 0.20 7 6 0.00 0.02 -0.10 0.01 0.04 -0.01 0.00 -0.04 0.02 8 1 -0.12 0.07 0.25 -0.21 -0.07 -0.04 0.09 -0.01 -0.05 9 1 -0.13 -0.11 0.31 0.07 0.03 -0.07 -0.13 0.06 0.04 10 1 0.17 -0.07 0.37 -0.02 -0.27 -0.01 0.02 0.22 0.03 11 1 -0.22 0.30 -0.00 0.28 -0.20 -0.08 0.00 -0.07 0.05 12 1 -0.12 -0.10 -0.06 0.04 -0.03 -0.04 0.04 0.10 0.19 13 1 -0.02 0.05 -0.29 0.24 -0.24 0.56 0.25 -0.42 -0.20 14 8 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 0.01 15 6 -0.05 -0.02 -0.04 -0.04 -0.01 -0.04 -0.05 -0.00 -0.07 16 1 0.24 0.01 0.13 0.22 0.06 0.15 0.42 -0.12 0.12 17 6 0.00 0.02 0.00 0.01 0.01 0.00 -0.00 0.02 0.00 18 1 -0.00 -0.05 -0.04 -0.02 -0.02 -0.03 -0.02 -0.04 -0.03 19 1 0.03 0.01 0.01 -0.02 0.02 0.02 0.06 -0.00 0.00 20 1 -0.03 -0.04 0.01 -0.04 -0.05 -0.02 -0.01 -0.00 -0.00 21 1 0.16 0.03 0.23 0.11 0.01 0.20 0.11 -0.17 0.41 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 -- 1503.3069 1505.7702 1510.2431 Red. masses -- 1.0476 1.0669 1.0504 Frc consts -- 1.3949 1.4253 1.4115 IR Inten -- 1.9005 6.1838 2.1989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 0.02 2 1 -0.00 0.02 0.00 -0.06 0.11 -0.11 -0.04 0.17 0.01 3 1 0.03 -0.03 0.01 -0.02 -0.09 0.02 0.18 -0.22 0.03 4 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.02 -0.00 -0.01 -0.00 5 6 -0.00 -0.01 0.00 -0.00 -0.04 0.02 -0.00 -0.00 0.01 6 1 -0.02 0.01 -0.03 -0.04 0.04 -0.11 0.00 0.01 -0.02 7 6 -0.01 -0.01 -0.00 -0.02 -0.03 -0.02 -0.02 0.01 -0.01 8 1 0.13 0.05 -0.03 0.48 0.16 -0.14 0.16 0.12 0.13 9 1 -0.03 -0.04 0.09 -0.12 -0.14 0.35 0.20 -0.18 0.03 10 1 0.00 0.15 -0.01 0.02 0.56 -0.04 -0.06 -0.06 -0.13 11 1 0.03 0.01 -0.01 0.09 0.01 -0.02 0.04 0.04 -0.01 12 1 0.02 -0.00 -0.04 0.12 0.02 -0.13 0.15 -0.02 -0.29 13 1 0.02 0.05 0.05 0.07 -0.03 0.18 -0.04 0.04 0.07 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.01 0.00 -0.02 -0.00 -0.01 0.01 -0.01 0.03 -0.00 16 1 0.03 -0.03 -0.02 -0.08 0.11 0.04 0.17 -0.23 -0.07 17 6 0.04 -0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.04 0.01 18 1 0.13 0.42 0.28 0.03 -0.17 -0.09 -0.26 0.26 0.06 19 1 -0.45 -0.00 0.52 0.05 0.03 -0.14 0.23 -0.12 0.00 20 1 -0.24 -0.22 -0.25 0.01 -0.04 0.11 0.20 0.39 -0.19 21 1 -0.01 -0.08 0.06 0.04 0.11 -0.09 -0.09 -0.23 0.17 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 -- 1517.6476 1521.9862 1525.9876 Red. masses -- 1.0525 1.0667 1.0545 Frc consts -- 1.4283 1.4558 1.4468 IR Inten -- 38.9094 21.5423 12.2626 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 0.01 -0.04 -0.04 0.02 0.01 2 1 0.02 -0.23 -0.09 0.21 -0.28 0.54 0.03 0.12 0.25 3 1 -0.23 0.19 -0.02 0.38 0.25 -0.03 0.45 -0.25 0.04 4 6 0.01 0.00 -0.02 -0.02 0.03 -0.03 -0.02 0.00 -0.00 5 6 0.02 -0.02 0.01 0.00 -0.02 0.02 0.01 -0.01 -0.01 6 1 -0.06 0.03 -0.05 -0.02 0.03 -0.05 -0.02 0.01 -0.01 7 6 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.02 8 1 -0.06 -0.12 -0.26 0.16 0.10 0.07 -0.24 -0.20 -0.26 9 1 -0.32 0.21 0.05 0.13 -0.15 0.08 -0.34 0.32 -0.08 10 1 0.09 0.26 0.14 -0.04 0.01 -0.08 0.09 0.12 0.17 11 1 0.01 -0.03 -0.02 0.08 -0.07 -0.04 0.05 -0.04 -0.01 12 1 -0.16 0.02 0.28 -0.39 -0.20 0.16 0.05 -0.13 -0.39 13 1 -0.07 0.22 0.11 0.09 0.06 0.19 0.04 0.09 0.08 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 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 16 1 0.02 -0.06 -0.02 0.02 -0.01 0.01 0.04 -0.04 -0.01 17 6 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.23 0.26 0.06 -0.00 -0.03 -0.02 0.03 -0.06 -0.02 19 1 0.17 -0.11 0.04 0.02 0.00 -0.03 -0.01 0.02 -0.03 20 1 0.16 0.33 -0.19 0.01 0.00 0.02 -0.02 -0.05 0.05 21 1 -0.03 -0.04 0.02 -0.00 -0.01 0.02 -0.01 -0.04 0.04 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 -- 1546.0755 1603.3783 2727.4778 Red. masses -- 1.1001 1.3128 1.0831 Frc consts -- 1.5493 1.9884 4.7475 IR Inten -- 18.0143 655.5980 317.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 2 1 -0.03 -0.08 -0.12 -0.04 0.04 -0.01 0.00 -0.00 -0.00 3 1 -0.13 0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 0.01 -0.05 -0.01 -0.04 -0.10 0.02 0.00 -0.00 -0.00 5 6 0.00 0.01 -0.01 -0.04 0.07 -0.04 0.00 -0.00 -0.00 6 1 -0.03 0.02 0.00 0.01 -0.00 0.07 0.00 0.01 0.01 7 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 1 0.02 0.01 0.00 -0.02 0.01 0.11 -0.00 0.00 0.00 9 1 0.00 -0.01 -0.00 0.05 -0.02 -0.03 -0.00 -0.00 -0.00 10 1 -0.01 0.02 -0.02 -0.01 -0.08 0.01 0.01 0.00 -0.01 11 1 0.08 0.07 -0.02 0.16 0.12 0.01 0.00 0.00 -0.00 12 1 0.01 0.06 0.09 0.09 0.10 0.02 -0.00 0.00 0.00 13 1 -0.02 0.43 0.22 0.64 0.54 0.19 -0.04 -0.00 0.02 14 8 0.00 -0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 15 6 -0.00 0.07 0.01 -0.04 -0.06 -0.02 -0.06 0.03 0.04 16 1 0.20 -0.40 -0.20 -0.04 0.18 0.16 0.05 0.12 -0.15 17 6 -0.00 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 18 1 0.17 -0.24 -0.07 -0.07 0.05 -0.01 -0.01 -0.01 0.02 19 1 -0.10 0.09 -0.12 0.06 -0.03 0.04 0.00 0.02 0.00 20 1 -0.06 -0.22 0.20 0.01 0.06 -0.05 -0.02 0.01 0.01 21 1 -0.22 -0.38 0.22 0.17 0.20 -0.05 0.71 -0.55 -0.38 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 -- 2786.7933 3010.6401 3035.3209 Red. masses -- 1.0665 1.0361 1.0370 Frc consts -- 4.8802 5.5333 5.6293 IR Inten -- 339.4060 74.5380 46.8219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 2 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.64 0.10 -0.20 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.03 0.47 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.09 -0.02 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.08 -0.04 10 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.22 -0.02 -0.08 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.28 0.34 -0.18 13 1 -0.05 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 14 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.02 0.04 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.38 -0.50 0.74 0.00 0.01 -0.02 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 -0.00 0.00 0.00 18 1 0.00 0.01 -0.01 -0.20 -0.25 0.40 -0.00 0.00 -0.00 19 1 0.01 0.03 0.00 0.25 0.63 0.21 0.00 -0.00 0.00 20 1 0.01 -0.01 -0.01 0.35 -0.27 -0.19 0.00 -0.00 -0.00 21 1 0.16 -0.11 -0.11 -0.02 0.01 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 52 53 54 A A A Frequencies -- 3037.1230 3070.5741 3073.7362 Red. masses -- 1.0459 1.0841 1.0996 Frc consts -- 5.6844 6.0223 6.1208 IR Inten -- 14.9879 34.6440 105.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 2 1 -0.20 -0.03 0.06 0.04 0.00 -0.01 -0.00 -0.00 0.00 3 1 0.01 -0.01 -0.12 0.01 -0.02 -0.22 -0.00 0.00 0.01 4 6 -0.00 0.00 0.00 -0.01 -0.00 -0.08 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.01 -0.00 -0.02 -0.05 -0.03 -0.00 -0.00 -0.00 7 6 -0.04 -0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.13 0.29 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.18 -0.23 -0.12 0.01 0.02 0.01 -0.00 -0.00 -0.00 10 1 0.78 -0.06 -0.31 0.04 -0.00 -0.01 0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.03 0.07 0.03 0.96 -0.00 -0.00 -0.02 12 1 0.08 -0.10 0.05 -0.04 0.04 -0.02 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.01 0.00 -0.01 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 0.01 0.01 -0.02 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.01 18 1 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.23 0.27 -0.48 19 1 0.00 0.00 0.00 0.01 0.01 0.01 0.25 0.60 0.21 20 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.31 0.20 0.15 21 1 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 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 -- 3085.6734 3094.9627 3107.4402 Red. masses -- 1.1022 1.1003 1.1008 Frc consts -- 6.1833 6.2097 6.2629 IR Inten -- 96.4545 45.5455 66.6395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.08 0.03 0.03 -0.03 0.04 -0.08 2 1 -0.00 -0.00 0.00 0.65 0.11 -0.20 -0.05 0.00 -0.01 3 1 -0.00 0.00 0.00 -0.00 -0.02 -0.43 -0.03 0.06 0.69 4 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 5 6 -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 0.00 -0.00 -0.01 -0.01 7 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 8 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 9 1 0.00 0.00 0.00 0.03 0.05 0.03 -0.08 -0.11 -0.06 10 1 -0.00 0.00 0.00 0.04 -0.00 -0.02 -0.08 0.01 0.03 11 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.10 0.02 0.01 0.21 12 1 0.00 -0.00 0.00 0.31 -0.41 0.23 0.38 -0.48 0.24 13 1 -0.00 0.00 0.00 0.01 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 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.06 0.02 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.23 0.30 -0.48 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.58 -0.43 -0.28 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.02 -0.01 -0.01 -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 58 59 60 A A A Frequencies -- 3121.8745 3153.2378 3191.9075 Red. masses -- 1.0878 1.1034 1.0903 Frc consts -- 6.2464 6.4641 6.5448 IR Inten -- 23.3236 20.1590 29.6494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 2 1 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 3 1 -0.01 0.01 0.18 -0.00 0.00 0.05 -0.00 0.00 0.01 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.07 -0.04 6 1 -0.01 -0.02 -0.01 -0.05 -0.17 -0.10 0.23 0.82 0.47 7 6 -0.08 -0.00 -0.02 0.00 -0.09 -0.01 -0.00 -0.02 -0.00 8 1 0.18 -0.45 0.12 -0.31 0.69 -0.19 -0.06 0.13 -0.04 9 1 0.38 0.53 0.29 0.32 0.41 0.24 0.08 0.10 0.06 10 1 0.40 -0.03 -0.17 -0.07 -0.01 0.03 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.06 12 1 0.04 -0.05 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.01 0.01 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 -- 723.482274 2989.592317 3134.132143 X 0.999349 0.027050 0.023873 Y -0.025383 0.997392 -0.067569 Z -0.025638 0.066919 0.997429 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11972 0.02897 0.02764 Rotational constants (GHZ): 2.49452 0.60367 0.57583 1 imaginary frequencies ignored. Zero-point vibrational energy 490795.7 (Joules/Mol) 117.30298 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.41 74.93 113.47 135.75 197.66 (Kelvin) 232.71 265.11 298.51 347.29 372.13 418.71 438.58 618.81 695.64 808.02 1150.08 1176.86 1234.07 1261.14 1359.27 1413.56 1465.26 1490.89 1522.96 1582.44 1636.72 1696.29 1709.60 1735.45 1854.85 1894.24 2004.92 2007.84 2017.96 2047.16 2069.27 2095.71 2116.43 2162.92 2166.47 2172.90 2183.56 2189.80 2195.56 2224.46 2306.90 3924.23 4009.57 4331.64 4367.15 4369.74 4417.87 4422.42 4439.60 4452.96 4470.91 4491.68 4536.81 4592.44 Zero-point correction= 0.186934 (Hartree/Particle) Thermal correction to Energy= 0.198559 Thermal correction to Enthalpy= 0.199503 Thermal correction to Gibbs Free Energy= 0.148242 Sum of electronic and zero-point Energies= -772.376684 Sum of electronic and thermal Energies= -772.365059 Sum of electronic and thermal Enthalpies= -772.364115 Sum of electronic and thermal Free Energies= -772.415377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.598 38.917 107.889 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.295 Vibrational 122.820 32.956 36.936 Vibration 1 0.595 1.979 4.917 Vibration 2 0.596 1.977 4.737 Vibration 3 0.600 1.963 3.919 Vibration 4 0.603 1.953 3.568 Vibration 5 0.614 1.916 2.840 Vibration 6 0.622 1.889 2.529 Vibration 7 0.631 1.861 2.285 Vibration 8 0.641 1.829 2.066 Vibration 9 0.658 1.777 1.793 Vibration 10 0.667 1.748 1.671 Vibration 11 0.687 1.690 1.468 Vibration 12 0.696 1.665 1.390 Vibration 13 0.791 1.405 0.858 Vibration 14 0.840 1.287 0.701 Vibration 15 0.917 1.114 0.521 Q Log10(Q) Ln(Q) Total Bot 0.651126D-68 -68.186335 -157.004839 Total V=0 0.627121D+18 17.797351 40.979916 Vib (Bot) 0.110753D-81 -81.955643 -188.709841 Vib (Bot) 1 0.434864D+01 0.638354 1.469863 Vib (Bot) 2 0.396879D+01 0.598658 1.378461 Vib (Bot) 3 0.261187D+01 0.416952 0.960068 Vib (Bot) 4 0.217743D+01 0.337944 0.778145 Vib (Bot) 5 0.148110D+01 0.170585 0.392786 Vib (Bot) 6 0.124926D+01 0.096653 0.222552 Vib (Bot) 7 0.108840D+01 0.036787 0.084705 Vib (Bot) 8 0.958249D+00 -0.018522 -0.042648 Vib (Bot) 9 0.811819D+00 -0.090541 -0.208478 Vib (Bot) 10 0.751452D+00 -0.124099 -0.285749 Vib (Bot) 11 0.656744D+00 -0.182604 -0.420462 Vib (Bot) 12 0.622172D+00 -0.206090 -0.474539 Vib (Bot) 13 0.405086D+00 -0.392453 -0.903656 Vib (Bot) 14 0.344871D+00 -0.462343 -1.064585 Vib (Bot) 15 0.276314D+00 -0.558597 -1.286216 Vib (V=0) 0.106670D+05 4.028044 9.274914 Vib (V=0) 1 0.487729D+01 0.688179 1.584590 Vib (V=0) 2 0.450016D+01 0.653228 1.504113 Vib (V=0) 3 0.315930D+01 0.499591 1.150351 Vib (V=0) 4 0.273410D+01 0.436814 1.005802 Vib (V=0) 5 0.206322D+01 0.314546 0.724268 Vib (V=0) 6 0.184560D+01 0.266139 0.612807 Vib (V=0) 7 0.169775D+01 0.229874 0.529304 Vib (V=0) 8 0.158085D+01 0.198891 0.457964 Vib (V=0) 9 0.145344D+01 0.162397 0.373934 Vib (V=0) 10 0.140260D+01 0.146933 0.338325 Vib (V=0) 11 0.132542D+01 0.122352 0.281727 Vib (V=0) 12 0.129818D+01 0.113336 0.260966 Vib (V=0) 13 0.114350D+01 0.058237 0.134095 Vib (V=0) 14 0.110740D+01 0.044305 0.102016 Vib (V=0) 15 0.107127D+01 0.029899 0.068845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.932018D+06 5.969424 13.745107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006035 0.000000479 -0.000001414 2 1 0.000008323 0.000000560 -0.000003858 3 1 0.000004685 0.000002992 -0.000005228 4 6 0.000002899 -0.000001688 -0.000001325 5 6 -0.000000215 -0.000000328 0.000001610 6 1 -0.000001622 -0.000002215 0.000003009 7 6 -0.000003166 0.000003107 0.000000057 8 1 -0.000004872 0.000001737 -0.000000769 9 1 -0.000001445 0.000003257 -0.000002534 10 1 -0.000002249 0.000001304 -0.000003653 11 1 0.000004401 -0.000003867 0.000001151 12 1 0.000007774 0.000000260 -0.000004588 13 1 0.000001585 0.000001421 -0.000000209 14 8 -0.000002118 0.000002737 -0.000000509 15 6 -0.000001071 0.000000434 0.000000410 16 1 -0.000005548 0.000001848 0.000001735 17 6 -0.000003531 -0.000001324 0.000001377 18 1 0.000000329 -0.000003336 0.000004126 19 1 -0.000004171 -0.000003033 0.000004999 20 1 -0.000002763 0.000000245 0.000000798 21 1 -0.000003579 -0.000001191 0.000002877 22 17 0.000000318 -0.000003397 0.000001938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008323 RMS 0.000003052 B after Tr= 0.081264 0.208610 -0.076985 Rot= 0.999180 0.002036 -0.025177 0.031639 Ang= 4.64 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 C,5,B6,4,A5,1,D4,0 H,7,B7,5,A6,4,D5,0 H,7,B8,5,A7,4,D6,0 H,7,B9,5,A8,4,D7,0 H,4,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 O,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 H,15,B15,14,A14,1,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,1,B21,2,A20,3,D19,0 Variables: B1=1.09793095 B2=1.09604621 B3=1.52806354 B4=1.44828107 B5=1.0868851 B6=1.5056429 B7=1.09234633 B8=1.09316891 B9=1.0999356 B10=1.09607494 B11=1.09619477 B12=2.20016312 B13=3.40992288 B14=1.37058072 B15=1.118705 B16=1.54320967 B17=1.09819833 B18=1.10017315 B19=1.09805347 B20=1.12415698 B21=3.56783597 A1=107.79876244 A2=111.79418933 A3=118.54589655 A4=114.18250572 A5=118.72589432 A6=112.18640209 A7=112.16502107 A8=106.20840732 A9=111.42829774 A10=107.85472131 A11=144.39355458 A12=161.85254294 A13=130.62459934 A14=112.52329877 A15=113.47955323 A16=110.25277637 A17=112.46111459 A18=110.12759411 A19=112.71268752 A20=58.97314748 D1=-123.37562678 D2=65.06210686 D3=-168.58255319 D4=52.66170933 D5=175.9492248 D6=-61.14277206 D7=56.45872589 D8=-66.48937936 D9=115.33303288 D10=-121.20369343 D11=-111.83883539 D12=-16.8728317 D13=133.52277974 D14=121.89244849 D15=60.35750825 D16=-178.78333903 D17=-58.00414447 D18=-116.74166504 D19=-96.68386233 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.356060D+00 0.905015D+00 0.301880D+01 x -0.674375D-01 -0.171409D+00 -0.571759D+00 y 0.826855D-01 0.210166D+00 0.701037D+00 z -0.339697D+00 -0.863424D+00 -0.288007D+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 0.132336D+03 0.196102D+02 0.218193D+02 aniso 0.100291D+03 0.148616D+02 0.165358D+02 xx 0.968278D+02 0.143484D+02 0.159647D+02 yx 0.432532D+01 0.640946D+00 0.713149D+00 yy 0.129034D+03 0.191209D+02 0.212749D+02 zx 0.107091D+02 0.158693D+01 0.176569D+01 zy 0.427830D+02 0.633979D+01 0.705397D+01 zz 0.171146D+03 0.253613D+02 0.282182D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.89174989 0.15630622 -0.73987734 1 0.72321388 -0.73921158 -2.60384945 1 2.85132577 -0.06430999 -0.10633743 6 -0.98383967 -0.95190228 1.15548442 6 -0.71063461 -3.57577601 1.88419466 1 -2.30694223 -4.32764349 2.93541527 6 1.81735645 -4.47638489 2.82951362 1 1.76246065 -6.44549045 3.44650431 1 3.30192798 -4.26245770 1.40903121 1 2.29996404 -3.25978242 4.44427393 1 -2.93836894 -0.50523223 0.63538057 1 0.55324750 2.18610928 -0.97749179 1 -0.54228623 0.13514179 3.16263588 8 0.22119895 1.37176219 5.55264591 6 -1.50383744 0.48210993 7.26757543 1 -0.60045092 -0.15042003 9.07117998 6 -3.55516369 2.43208213 7.97053054 1 -4.62505257 2.98967757 6.28195996 1 -4.89843606 1.69947571 9.37810150 1 -2.67648910 4.14580137 8.74306319 1 -2.52172670 -1.25219012 6.58276693 17 -1.41358434 -6.14805718 -1.37086059 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.356060D+00 0.905015D+00 0.301880D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.356060D+00 0.905015D+00 0.301880D+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 0.132336D+03 0.196102D+02 0.218193D+02 aniso 0.100291D+03 0.148616D+02 0.165358D+02 xx 0.953543D+02 0.141300D+02 0.157218D+02 yx 0.369312D+01 0.547263D+00 0.608913D+00 yy 0.150912D+03 0.223629D+02 0.248821D+02 zx 0.211920D+01 0.314033D+00 0.349408D+00 zy 0.480509D+02 0.712040D+01 0.792252D+01 zz 0.150742D+03 0.223376D+02 0.248539D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 cis Zaitsev TS \\-1,1\C,0.5355237723,-0.16073083,0.2649488815\H,0.6454602988,0.069012 3443,1.3329303431\H,1.4925809701,0.0539870342,-0.2241881773\C,-0.61553 91147,0.6200990265,-0.3677731263\C,-0.5154016789,2.0630769762,-0.44060 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CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 10 hours 52 minutes 45.0 seconds. Elapsed time: 0 days 0 hours 54 minutes 48.3 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 21:24:50 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-13362/536082/Gau-21953.chk" ------------------------------ C6H14OCl(-1) E2 cis Zaitsev TS ------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.5355237723,-0.16073083,0.2649488815 H,0,0.6454602988,0.0690123443,1.3329303431 H,0,1.4925809701,0.0539870342,-0.2241881773 C,0,-0.6155391147,0.6200990265,-0.3677731263 C,0,-0.5154016789,2.0630769762,-0.4406098655 H,0,-1.4410277234,2.5601356425,-0.7189411962 C,0,0.713777114,2.6727848384,-1.0605585498 H,0,0.6468765901,3.7611998319,-1.1245713047 H,0,1.6247774399,2.4058271979,-0.5184973962 H,0,0.788142027,2.2509361236,-2.0736586707 H,0,-1.5840365535,0.3030599382,0.0358098228 H,0,0.3593223714,-1.2384443623,0.1694000441 H,0,-0.6002848317,0.3126484787,-1.5589394355 O,0,-0.4579529621,-0.0208869636,-2.9940420205 C,0,-1.5153283831,0.6271001631,-3.5776184094 H,0,-1.2192864275,1.1849835207,-4.5009960124 C,0,-2.6745962557,-0.3143520352,-3.9665423467 H,0,-3.0677667853,-0.821523111,-3.075344273 H,0,-3.5047248598,0.2196002912,-4.4525077412 H,0,-2.3159975906,-1.0907851586,-4.6552222567 H,0,-1.9547909502,1.4232456124,-2.9167447497 Cl,0,-0.5236786293,2.97832526,1.5892866875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5281 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4483 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0961 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2303 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.5056 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2267 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0932 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0999 calculate D2E/DX2 analytically ! ! R14 R(8,22) 3.0575 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4802 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3706 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1187 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5432 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.1242 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.1002 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7988 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.7942 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.8547 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.8925 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.101 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.1943 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.5459 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 111.4283 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 105.2993 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 111.5802 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 101.5039 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 107.1676 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.1825 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 118.7259 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 111.3106 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 113.8674 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 92.4247 calculate D2E/DX2 analytically ! ! A18 A(7,5,22) 102.2363 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 112.1864 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 112.165 calculate D2E/DX2 analytically ! ! A21 A(5,7,10) 106.2084 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.8701 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.4089 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.8614 calculate D2E/DX2 analytically ! ! A25 A(7,8,22) 73.5189 calculate D2E/DX2 analytically ! ! A26 A(13,14,15) 103.4206 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 112.5233 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 113.4796 calculate D2E/DX2 analytically ! ! A29 A(14,15,21) 112.7127 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 107.1576 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 103.6218 calculate D2E/DX2 analytically ! ! A32 A(17,15,21) 106.6514 calculate D2E/DX2 analytically ! ! A33 A(15,17,18) 110.2528 calculate D2E/DX2 analytically ! ! A34 A(15,17,19) 112.4611 calculate D2E/DX2 analytically ! ! A35 A(15,17,20) 110.1276 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 108.2074 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 107.4174 calculate D2E/DX2 analytically ! ! A38 A(19,17,20) 108.2135 calculate D2E/DX2 analytically ! ! A39 A(5,22,8) 45.143 calculate D2E/DX2 analytically ! ! A40 L(4,13,14,10,-1) 176.1287 calculate D2E/DX2 analytically ! ! A41 L(4,13,14,10,-2) 176.8264 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 65.0621 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -66.4894 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 177.6554 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -55.9668 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 172.4817 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 56.6265 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -175.0102 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 53.4383 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -62.4169 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -168.5826 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,7) 52.6617 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -65.5824 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -37.0987 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,7) -175.8544 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 65.9015 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 76.7564 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,7) -61.9993 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) 179.7566 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) 177.6874 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) -59.2415 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) 58.4789 calculate D2E/DX2 analytically ! ! D22 D(4,5,7,8) 175.9492 calculate D2E/DX2 analytically ! ! D23 D(4,5,7,9) -61.1428 calculate D2E/DX2 analytically ! ! D24 D(4,5,7,10) 56.4587 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,8) 37.0706 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,9) 159.9786 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,10) -82.4199 calculate D2E/DX2 analytically ! ! D28 D(22,5,7,8) -61.168 calculate D2E/DX2 analytically ! ! D29 D(22,5,7,9) 61.74 calculate D2E/DX2 analytically ! ! D30 D(22,5,7,10) 179.3415 calculate D2E/DX2 analytically ! ! D31 D(4,5,22,8) 151.9012 calculate D2E/DX2 analytically ! ! D32 D(6,5,22,8) -90.9294 calculate D2E/DX2 analytically ! ! D33 D(7,5,22,8) 24.1316 calculate D2E/DX2 analytically ! ! D34 D(5,7,8,22) 40.5586 calculate D2E/DX2 analytically ! ! D35 D(9,7,8,22) -84.1897 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,22) 158.1589 calculate D2E/DX2 analytically ! ! D37 D(7,8,22,5) -35.0516 calculate D2E/DX2 analytically ! ! D38 D(13,14,15,16) 134.0235 calculate D2E/DX2 analytically ! ! D39 D(13,14,15,17) -104.084 calculate D2E/DX2 analytically ! ! D40 D(13,14,15,21) 17.2818 calculate D2E/DX2 analytically ! ! D41 D(14,15,17,18) 60.3575 calculate D2E/DX2 analytically ! ! D42 D(14,15,17,19) -178.7833 calculate D2E/DX2 analytically ! ! D43 D(14,15,17,20) -58.0041 calculate D2E/DX2 analytically ! ! D44 D(16,15,17,18) -174.8083 calculate D2E/DX2 analytically ! ! D45 D(16,15,17,19) -53.9491 calculate D2E/DX2 analytically ! ! D46 D(16,15,17,20) 66.8301 calculate D2E/DX2 analytically ! ! D47 D(21,15,17,18) -64.3448 calculate D2E/DX2 analytically ! ! D48 D(21,15,17,19) 56.5144 calculate D2E/DX2 analytically ! ! D49 D(21,15,17,20) 177.2936 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 0.535524 -0.160731 0.264949 2 1 0 0.645460 0.069012 1.332930 3 1 0 1.492581 0.053987 -0.224188 4 6 0 -0.615539 0.620099 -0.367773 5 6 0 -0.515402 2.063077 -0.440610 6 1 0 -1.441028 2.560136 -0.718941 7 6 0 0.713777 2.672785 -1.060559 8 1 0 0.646877 3.761200 -1.124571 9 1 0 1.624777 2.405827 -0.518497 10 1 0 0.788142 2.250936 -2.073659 11 1 0 -1.584037 0.303060 0.035810 12 1 0 0.359322 -1.238444 0.169400 13 1 0 -0.600285 0.312648 -1.558939 14 8 0 -0.457953 -0.020887 -2.994042 15 6 0 -1.515328 0.627100 -3.577618 16 1 0 -1.219286 1.184984 -4.500996 17 6 0 -2.674596 -0.314352 -3.966542 18 1 0 -3.067767 -0.821523 -3.075344 19 1 0 -3.504725 0.219600 -4.452508 20 1 0 -2.315998 -1.090785 -4.655222 21 1 0 -1.954791 1.423246 -2.916745 22 17 0 -0.523679 2.978325 1.589287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097931 0.000000 3 H 1.096046 1.772698 0.000000 4 C 1.528064 2.187740 2.187526 0.000000 5 C 2.558824 2.910213 2.848732 1.448281 0.000000 6 H 3.503985 3.843085 3.889938 2.137403 1.086885 7 C 3.133298 3.537384 2.857298 2.541762 1.505643 8 H 4.162296 4.435264 3.907599 3.468854 2.168482 9 H 2.896115 3.138081 2.373867 2.868895 2.168850 10 H 3.368833 4.047962 2.956917 2.745905 2.097943 11 H 2.181775 2.589972 3.097614 1.096075 2.113437 12 H 1.096195 1.773449 1.763396 2.166355 3.469481 13 H 2.200163 3.158188 2.495707 1.230299 2.078910 14 O 3.409923 4.466351 3.388551 2.707948 3.296395 15 C 4.426285 5.393882 4.541087 3.333583 3.592034 16 H 5.254002 6.225542 5.188879 4.215108 4.213459 17 C 5.313566 6.265314 5.613043 4.250183 4.769328 18 H 4.957611 5.832152 5.449072 3.927166 4.666617 19 H 6.222753 7.121658 6.548220 5.019248 5.331959 20 H 5.762314 6.780364 5.953977 4.919441 5.563448 21 H 4.339795 5.162847 4.583569 2.989297 2.934701 22 Cl 3.567836 3.145903 3.988201 3.065902 2.226708 6 7 8 9 10 6 H 0.000000 7 C 2.184623 0.000000 8 H 2.442629 1.092346 0.000000 9 H 3.076223 1.093169 1.777822 0.000000 10 H 2.626797 1.099936 1.789307 1.772703 0.000000 11 H 2.384217 3.478156 4.275768 3.876258 3.724421 12 H 4.296466 4.115355 5.172378 3.918583 4.170249 13 H 2.542370 2.746887 3.692776 3.227200 2.439185 14 O 3.578295 3.516700 4.361164 4.044135 2.749734 15 C 3.451693 3.935648 4.529365 4.730999 3.194482 16 H 4.030403 4.217452 4.638933 5.043754 3.325356 17 C 4.509023 5.371108 5.976546 6.145975 4.706832 18 H 4.431087 5.528980 6.213328 6.242854 5.031045 19 H 4.865847 5.942995 6.391704 6.824062 5.311681 20 H 5.439587 6.022093 6.692225 6.698395 5.240921 21 H 2.527214 3.482532 3.930215 4.419317 2.986561 22 Cl 2.518795 2.940464 3.057469 3.063719 3.958173 11 12 13 14 15 11 H 0.000000 12 H 2.484095 0.000000 13 H 1.873789 2.512746 0.000000 14 O 3.248539 3.486797 1.480211 0.000000 15 C 3.628579 4.586362 2.238582 1.370581 0.000000 16 H 4.636102 5.493415 3.130468 2.074768 1.118705 17 C 4.193965 5.211970 3.239205 2.438316 1.543210 18 H 3.625662 4.737840 3.110353 2.731072 2.181938 19 H 4.882725 6.198289 4.100874 3.386410 2.211150 20 H 4.948167 5.518706 3.807921 2.712293 2.180237 21 H 3.179600 4.686577 2.216246 2.081350 1.124157 22 Cl 3.270274 4.536178 4.125897 5.477819 5.762685 16 17 18 19 20 16 H 0.000000 17 C 2.156751 0.000000 18 H 3.078219 1.098198 0.000000 19 H 2.481440 1.100173 1.780856 0.000000 20 H 2.530945 1.098053 1.770218 1.780808 0.000000 21 H 1.762835 2.153936 2.510549 2.491912 3.077844 22 Cl 6.386821 6.807012 6.532229 7.280143 7.665765 21 22 21 H 0.000000 22 Cl 4.977015 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 0.762534 2.108176 0.014681 2 1 0 1.798128 2.289352 -0.301822 3 1 0 0.724782 2.200435 1.106184 4 6 0 0.253986 0.747664 -0.460046 5 6 0 0.879754 -0.447428 0.066915 6 1 0 0.605146 -1.360688 -0.454492 7 6 0 0.990549 -0.608070 1.559858 8 1 0 1.413829 -1.575210 1.840382 9 1 0 1.587919 0.185248 2.016822 10 1 0 -0.033302 -0.529015 1.953986 11 1 0 0.169741 0.710507 -1.552246 12 1 0 0.139679 2.910121 -0.398331 13 1 0 -0.884642 0.649696 -0.004453 14 8 0 -2.203868 0.555326 0.660198 15 6 0 -2.704610 -0.636728 0.205494 16 1 0 -3.142086 -1.258665 1.026049 17 6 0 -3.795883 -0.473705 -0.873415 18 1 0 -3.390385 0.052711 -1.747770 19 1 0 -4.200911 -1.439345 -1.210865 20 1 0 -4.626364 0.129146 -0.482785 21 1 0 -1.911873 -1.300431 -0.235862 22 17 0 3.003723 -0.602702 -0.583371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4945203 0.6036747 0.5758344 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 447.1227020062 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= 4.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536082/Gau-21953.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= 8916528. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1716. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1281 265. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1716. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1486 931. Error on total polarization charges = 0.01123 SCF Done: E(RB3LYP) = -772.563618156 A.U. after 1 cycles NFock= 1 Conv=0.71D-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=79364586. 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= 2.20D+02 1.22D+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= 2.92D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.52D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.27D-03 4.37D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.96D-07 9.91D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.67D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.83D-13 9.58D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.19D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 132.34 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 -- -101.46704 -19.02283 -10.23000 -10.18049 -10.17163 Alpha occ. eigenvalues -- -10.16177 -10.14975 -10.14466 -9.38159 -7.14239 Alpha occ. eigenvalues -- -7.13767 -7.13765 -0.88732 -0.79759 -0.72541 Alpha occ. eigenvalues -- -0.70640 -0.68860 -0.63613 -0.55028 -0.53076 Alpha occ. eigenvalues -- -0.45991 -0.44137 -0.41153 -0.40185 -0.39076 Alpha occ. eigenvalues -- -0.38688 -0.37608 -0.34559 -0.34274 -0.33622 Alpha occ. eigenvalues -- -0.32313 -0.31746 -0.30254 -0.26848 -0.25548 Alpha occ. eigenvalues -- -0.25517 -0.16929 -0.16065 Alpha virt. eigenvalues -- -0.01206 0.10016 0.12306 0.13902 0.14893 Alpha virt. eigenvalues -- 0.16923 0.17510 0.18322 0.18513 0.19205 Alpha virt. eigenvalues -- 0.20284 0.20784 0.21167 0.23010 0.23676 Alpha virt. eigenvalues -- 0.26835 0.27581 0.27767 0.32144 0.35180 Alpha virt. eigenvalues -- 0.41127 0.47013 0.48661 0.49392 0.51583 Alpha virt. eigenvalues -- 0.53009 0.54877 0.56495 0.58884 0.60881 Alpha virt. eigenvalues -- 0.61688 0.62638 0.64534 0.66024 0.67876 Alpha virt. eigenvalues -- 0.70149 0.70725 0.72852 0.76849 0.79914 Alpha virt. eigenvalues -- 0.82239 0.84691 0.86248 0.87763 0.89602 Alpha virt. eigenvalues -- 0.90014 0.90929 0.92230 0.92459 0.92908 Alpha virt. eigenvalues -- 0.93472 0.94747 0.95748 0.95885 0.96625 Alpha virt. eigenvalues -- 0.98091 0.99403 1.01859 1.02086 1.03844 Alpha virt. eigenvalues -- 1.06312 1.08355 1.14032 1.16283 1.23314 Alpha virt. eigenvalues -- 1.33346 1.34035 1.42270 1.48369 1.50210 Alpha virt. eigenvalues -- 1.52275 1.53878 1.57187 1.63150 1.67724 Alpha virt. eigenvalues -- 1.71899 1.76072 1.82336 1.85358 1.89840 Alpha virt. eigenvalues -- 1.90325 1.94367 1.98130 2.00423 2.01461 Alpha virt. eigenvalues -- 2.09098 2.12184 2.14626 2.15396 2.20487 Alpha virt. eigenvalues -- 2.22777 2.24228 2.26062 2.30679 2.31944 Alpha virt. eigenvalues -- 2.34394 2.34551 2.45181 2.47637 2.51882 Alpha virt. eigenvalues -- 2.53418 2.62232 2.73373 2.74014 2.75764 Alpha virt. eigenvalues -- 2.92668 3.94940 4.17135 4.20113 4.26365 Alpha virt. eigenvalues -- 4.30147 4.42657 4.44750 4.57046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071691 0.376150 0.374269 0.363078 -0.043174 0.005288 2 H 0.376150 0.580968 -0.033924 -0.035610 -0.007664 0.000049 3 H 0.374269 -0.033924 0.580566 -0.032968 -0.006639 -0.000078 4 C 0.363078 -0.035610 -0.032968 5.311520 0.421425 -0.038963 5 C -0.043174 -0.007664 -0.006639 0.421425 4.977789 0.369672 6 H 0.005288 0.000049 -0.000078 -0.038963 0.369672 0.565282 7 C -0.006746 -0.000425 0.003888 -0.055502 0.373374 -0.044768 8 H 0.000077 -0.000013 -0.000056 0.005040 -0.027000 -0.004832 9 H 0.002875 0.000798 0.000836 -0.004860 -0.031406 0.004721 10 H -0.000742 -0.000049 0.001247 -0.002657 -0.035038 -0.001266 11 H -0.045343 -0.002704 0.005200 0.363494 -0.036259 -0.007006 12 H 0.372026 -0.033940 -0.030626 -0.032422 0.005349 -0.000148 13 H -0.022630 0.002637 -0.003501 0.178323 -0.020062 -0.001883 14 O 0.001201 -0.000045 0.001126 -0.098671 -0.006419 -0.000572 15 C -0.000089 -0.000005 0.000012 0.006335 -0.000851 -0.000367 16 H -0.000002 0.000000 -0.000001 -0.001244 -0.000395 -0.000023 17 C 0.000007 0.000000 0.000003 -0.000682 -0.000015 -0.000102 18 H -0.000019 0.000000 -0.000000 -0.000077 -0.000019 -0.000001 19 H 0.000000 -0.000000 -0.000000 0.000043 -0.000001 0.000009 20 H 0.000001 0.000000 -0.000000 0.000050 0.000005 0.000002 21 H 0.000122 0.000008 -0.000025 0.014766 0.004586 0.005941 22 Cl -0.005963 0.010282 -0.000339 -0.041365 0.099976 -0.033071 7 8 9 10 11 12 1 C -0.006746 0.000077 0.002875 -0.000742 -0.045343 0.372026 2 H -0.000425 -0.000013 0.000798 -0.000049 -0.002704 -0.033940 3 H 0.003888 -0.000056 0.000836 0.001247 0.005200 -0.030626 4 C -0.055502 0.005040 -0.004860 -0.002657 0.363494 -0.032422 5 C 0.373374 -0.027000 -0.031406 -0.035038 -0.036259 0.005349 6 H -0.044768 -0.004832 0.004721 -0.001266 -0.007006 -0.000148 7 C 5.156763 0.368179 0.374562 0.332506 0.005992 0.000086 8 H 0.368179 0.554804 -0.029448 -0.023536 -0.000168 -0.000002 9 H 0.374562 -0.029448 0.545089 -0.026584 -0.000102 -0.000103 10 H 0.332506 -0.023536 -0.026584 0.560459 0.000281 -0.000042 11 H 0.005992 -0.000168 -0.000102 0.000281 0.618590 -0.003087 12 H 0.000086 -0.000002 -0.000103 -0.000042 -0.003087 0.585739 13 H -0.003123 -0.000019 -0.000190 -0.000119 -0.018281 -0.000784 14 O -0.004980 0.000049 -0.000080 0.019583 0.000488 0.000833 15 C -0.000836 0.000014 -0.000001 0.002334 0.000225 -0.000043 16 H 0.000477 -0.000021 -0.000004 -0.000923 -0.000012 0.000002 17 C -0.000038 0.000001 -0.000000 0.000253 0.000169 -0.000002 18 H 0.000003 -0.000000 -0.000000 -0.000006 0.000097 0.000008 19 H 0.000003 -0.000000 0.000000 -0.000012 -0.000015 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000003 -0.000001 -0.000000 21 H 0.000011 -0.000007 0.000057 -0.002184 -0.000521 -0.000018 22 Cl -0.045760 0.000496 -0.001959 0.003409 -0.001595 -0.000033 13 14 15 16 17 18 1 C -0.022630 0.001201 -0.000089 -0.000002 0.000007 -0.000019 2 H 0.002637 -0.000045 -0.000005 0.000000 0.000000 0.000000 3 H -0.003501 0.001126 0.000012 -0.000001 0.000003 -0.000000 4 C 0.178323 -0.098671 0.006335 -0.001244 -0.000682 -0.000077 5 C -0.020062 -0.006419 -0.000851 -0.000395 -0.000015 -0.000019 6 H -0.001883 -0.000572 -0.000367 -0.000023 -0.000102 -0.000001 7 C -0.003123 -0.004980 -0.000836 0.000477 -0.000038 0.000003 8 H -0.000019 0.000049 0.000014 -0.000021 0.000001 -0.000000 9 H -0.000190 -0.000080 -0.000001 -0.000004 -0.000000 -0.000000 10 H -0.000119 0.019583 0.002334 -0.000923 0.000253 -0.000006 11 H -0.018281 0.000488 0.000225 -0.000012 0.000169 0.000097 12 H -0.000784 0.000833 -0.000043 0.000002 -0.000002 0.000008 13 H 0.498881 0.144182 -0.024379 0.006058 0.000324 0.001865 14 O 0.144182 8.516377 0.298872 -0.045934 -0.069393 0.004669 15 C -0.024379 0.298872 4.743951 0.348904 0.340148 -0.029133 16 H 0.006058 -0.045934 0.348904 0.797097 -0.076008 0.007493 17 C 0.000324 -0.069393 0.340148 -0.076008 5.297075 0.358199 18 H 0.001865 0.004669 -0.029133 0.007493 0.358199 0.612143 19 H -0.000066 0.004287 -0.016400 0.005759 0.300617 -0.027662 20 H -0.000335 0.004597 -0.029750 -0.007823 0.357919 -0.036710 21 H -0.023055 -0.058298 0.319381 -0.077189 -0.066626 -0.008342 22 Cl 0.001127 -0.000075 -0.000006 -0.000003 0.000000 -0.000000 19 20 21 22 1 C 0.000000 0.000001 0.000122 -0.005963 2 H -0.000000 0.000000 0.000008 0.010282 3 H -0.000000 -0.000000 -0.000025 -0.000339 4 C 0.000043 0.000050 0.014766 -0.041365 5 C -0.000001 0.000005 0.004586 0.099976 6 H 0.000009 0.000002 0.005941 -0.033071 7 C 0.000003 -0.000000 0.000011 -0.045760 8 H -0.000000 -0.000000 -0.000007 0.000496 9 H 0.000000 0.000000 0.000057 -0.001959 10 H -0.000012 -0.000003 -0.002184 0.003409 11 H -0.000015 -0.000001 -0.000521 -0.001595 12 H 0.000000 -0.000000 -0.000018 -0.000033 13 H -0.000066 -0.000335 -0.023055 0.001127 14 O 0.004287 0.004597 -0.058298 -0.000075 15 C -0.016400 -0.029750 0.319381 -0.000006 16 H 0.005759 -0.007823 -0.077189 -0.000003 17 C 0.300617 0.357919 -0.066626 0.000000 18 H -0.027662 -0.036710 -0.008342 -0.000000 19 H 0.656020 -0.030016 0.004492 0.000000 20 H -0.030016 0.617229 0.008275 0.000000 21 H 0.004492 0.008275 0.846896 0.000246 22 Cl 0.000000 0.000000 0.000246 17.567652 Mulliken charges: 1 1 C -0.442078 2 H 0.143488 3 H 0.141012 4 C -0.319056 5 C -0.037233 6 H 0.182117 7 C -0.453666 8 H 0.156442 9 H 0.165800 10 H 0.173089 11 H 0.120560 12 H 0.137208 13 H 0.285031 14 O -0.711798 15 C 0.041684 16 H 0.043791 17 C -0.441848 18 H 0.117490 19 H 0.102944 20 H 0.116559 21 H 0.031485 22 Cl -0.553019 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020371 4 C 0.086534 5 C 0.144884 7 C 0.041665 14 O -0.711798 15 C 0.116960 17 C -0.104854 22 Cl -0.553019 APT charges: 1 1 C 0.239870 2 H -0.043844 3 H -0.036101 4 C -0.683683 5 C 1.354576 6 H -0.080166 7 C -0.050076 8 H -0.015143 9 H 0.001125 10 H 0.036430 11 H -0.008065 12 H -0.045518 13 H 0.803032 14 O -1.458430 15 C 0.945156 16 H -0.283308 17 C 0.068519 18 H -0.064478 19 H -0.105408 20 H -0.069869 21 H -0.218302 22 Cl -1.286318 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.114407 4 C 0.111284 5 C 1.274410 7 C -0.027664 14 O -1.458430 15 C 0.443546 17 C -0.171236 22 Cl -1.286318 Electronic spatial extent (au): = 2093.4343 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6805 Y= -0.5169 Z= 0.2981 Tot= 0.9050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.3778 YY= -64.7662 ZZ= -64.7309 XY= 7.3941 XZ= 9.2921 YZ= -2.5204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7529 YY= 13.8588 ZZ= 13.8940 XY= 7.3941 XZ= 9.2921 YZ= -2.5204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8856 YYY= 0.2621 ZZZ= 3.1814 XYY= 2.0290 XXY= 10.6272 XXZ= 11.8619 XZZ= 4.5212 YZZ= 0.8949 YYZ= 0.5430 XYZ= 0.2766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2511.9623 YYYY= -444.8719 ZZZZ= -318.8401 XXXY= 42.9006 XXXZ= 32.6540 YYYX= -10.9654 YYYZ= -2.2510 ZZZX= 0.5755 ZZZY= -0.5596 XXYY= -452.5059 XXZZ= -436.3708 YYZZ= -126.0005 XXYZ= -16.6854 YYXZ= 5.2401 ZZXY= -0.2793 N-N= 4.471227020062D+02 E-N=-2.726815450926D+03 KE= 7.680905293786D+02 Exact polarizability: 195.397 -12.939 104.293 -13.809 0.069 97.318 Approx polarizability: 214.423 -25.348 117.455 -22.794 5.101 106.659 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 --- -473.5554 -11.4931 -0.0029 -0.0027 -0.0026 9.3327 Low frequencies --- 21.5628 47.9570 54.6979 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 625.4801823 72.0349253 57.4606284 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 -- -473.5522 47.5484 52.0763 Red. masses -- 3.0328 3.2482 3.4309 Frc consts -- 0.4007 0.0043 0.0055 IR Inten -- 3728.9377 2.5738 0.8145 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.06 -0.00 0.06 0.07 0.06 0.11 2 1 0.07 0.07 0.04 0.09 -0.02 0.17 0.09 0.00 0.16 3 1 -0.01 -0.03 -0.02 -0.04 -0.07 0.07 0.03 0.02 0.11 4 6 0.10 0.02 -0.08 0.05 0.05 -0.07 -0.01 0.11 0.04 5 6 0.27 -0.06 -0.04 -0.01 -0.00 -0.10 -0.08 0.05 -0.01 6 1 0.08 -0.04 0.01 0.02 0.04 -0.19 -0.13 0.09 -0.03 7 6 0.01 -0.00 -0.02 -0.13 -0.11 -0.11 -0.06 0.00 -0.01 8 1 -0.08 -0.01 0.09 -0.18 -0.15 -0.14 -0.13 -0.04 -0.05 9 1 -0.02 -0.01 0.03 -0.12 -0.17 -0.02 0.01 -0.05 -0.00 10 1 -0.06 0.09 -0.21 -0.15 -0.09 -0.17 -0.04 0.07 0.01 11 1 0.34 0.03 -0.10 0.13 0.12 -0.08 0.00 0.17 0.04 12 1 0.05 -0.01 -0.03 0.12 0.05 0.06 0.14 0.12 0.11 13 1 0.61 0.04 -0.46 0.03 0.06 -0.14 -0.01 0.14 0.01 14 8 -0.15 -0.03 0.09 0.02 0.10 -0.14 -0.04 0.11 -0.01 15 6 -0.01 0.02 0.03 0.04 0.03 0.02 0.09 0.02 0.09 16 1 -0.03 -0.16 -0.07 0.22 0.05 0.12 0.03 0.10 0.11 17 6 -0.01 -0.01 -0.01 -0.14 -0.12 0.18 0.22 -0.20 -0.07 18 1 -0.01 0.02 0.01 -0.33 -0.15 0.08 0.30 -0.30 -0.10 19 1 -0.00 -0.01 -0.05 -0.12 -0.18 0.32 0.31 -0.27 0.01 20 1 -0.02 -0.02 -0.00 -0.13 -0.16 0.28 0.14 -0.18 -0.26 21 1 0.01 0.03 -0.05 0.03 0.07 -0.07 0.19 0.01 0.27 22 17 -0.10 0.02 0.03 0.05 0.02 0.06 -0.09 -0.06 -0.06 4 5 6 A A A Frequencies -- 78.8624 94.3522 137.3827 Red. masses -- 3.1317 3.7820 2.3095 Frc consts -- 0.0115 0.0198 0.0257 IR Inten -- 8.1561 27.0837 5.2366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.09 -0.02 -0.09 0.10 0.14 -0.06 -0.11 2 1 -0.07 -0.06 -0.13 0.01 -0.08 0.18 0.05 -0.12 -0.43 3 1 -0.01 -0.10 -0.08 -0.11 -0.08 0.10 0.49 -0.03 -0.10 4 6 -0.04 -0.09 -0.08 0.03 -0.10 0.08 -0.04 -0.06 0.07 5 6 -0.02 -0.08 -0.09 0.09 -0.07 0.08 -0.05 -0.06 0.06 6 1 0.05 -0.08 -0.14 0.09 -0.10 0.11 -0.04 -0.06 0.06 7 6 -0.10 -0.13 -0.09 0.19 -0.04 0.08 -0.00 -0.10 0.06 8 1 -0.11 -0.14 -0.10 0.24 -0.02 0.07 0.06 -0.08 0.01 9 1 -0.12 -0.14 -0.04 0.19 -0.01 0.02 -0.04 -0.08 0.07 10 1 -0.11 -0.13 -0.13 0.22 -0.08 0.16 0.01 -0.17 0.10 11 1 -0.05 -0.09 -0.08 0.06 -0.10 0.08 -0.15 -0.12 0.08 12 1 -0.09 -0.09 -0.05 0.00 -0.10 0.05 0.05 -0.05 0.06 13 1 -0.02 -0.06 -0.04 0.01 -0.08 0.00 -0.03 0.06 0.15 14 8 0.03 0.05 0.09 -0.11 0.15 -0.16 -0.05 0.07 0.00 15 6 -0.05 0.05 0.16 -0.15 0.09 0.05 0.09 0.03 -0.07 16 1 -0.26 0.22 0.18 -0.25 0.28 0.14 0.22 -0.10 -0.10 17 6 0.15 0.05 -0.04 -0.08 -0.07 -0.05 0.01 -0.03 0.00 18 1 0.36 -0.12 -0.04 0.01 -0.29 -0.15 -0.12 0.15 0.05 19 1 0.07 0.06 0.03 -0.13 -0.12 0.14 0.16 -0.06 -0.09 20 1 0.17 0.22 -0.26 -0.06 0.08 -0.24 -0.08 -0.22 0.11 21 1 -0.06 -0.10 0.37 -0.17 -0.05 0.23 0.16 0.19 -0.17 22 17 0.03 0.09 0.05 0.03 0.05 -0.07 -0.05 0.08 -0.00 7 8 9 A A A Frequencies -- 161.7408 184.2637 207.4779 Red. masses -- 1.3513 2.7749 2.9838 Frc consts -- 0.0208 0.0555 0.0757 IR Inten -- 6.9330 15.8450 11.8811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.02 0.26 0.02 -0.04 -0.04 0.01 -0.02 2 1 -0.21 0.31 -0.48 0.31 -0.26 -0.02 0.03 -0.12 0.16 3 1 0.49 -0.09 0.01 0.25 0.11 -0.05 -0.25 0.11 -0.03 4 6 0.01 0.05 0.02 0.01 0.08 0.03 -0.07 0.01 0.00 5 6 0.03 0.04 -0.02 -0.07 0.05 0.02 -0.02 -0.00 -0.03 6 1 0.01 0.06 -0.05 -0.06 0.06 -0.01 0.05 -0.00 -0.06 7 6 0.03 -0.03 -0.03 -0.07 0.02 0.01 0.01 0.00 -0.04 8 1 -0.00 -0.06 -0.08 -0.06 0.02 -0.01 -0.01 -0.00 -0.04 9 1 0.06 -0.08 0.01 -0.08 0.02 0.03 0.03 0.00 -0.06 10 1 0.03 -0.02 -0.02 -0.08 0.01 -0.01 0.01 0.04 -0.02 11 1 -0.05 0.06 0.02 -0.03 0.07 0.03 -0.11 0.01 0.01 12 1 -0.37 0.02 0.40 0.47 0.13 -0.13 0.10 0.02 -0.21 13 1 0.03 0.01 0.04 -0.02 0.07 0.04 0.02 0.06 0.02 14 8 -0.04 0.00 -0.00 -0.06 -0.11 0.03 -0.21 0.08 0.13 15 6 -0.05 -0.00 0.02 -0.15 -0.08 0.05 -0.02 0.05 0.01 16 1 -0.08 0.03 0.02 -0.28 0.02 0.06 0.05 -0.12 -0.08 17 6 -0.02 -0.02 -0.01 -0.07 -0.02 -0.03 -0.01 -0.03 -0.03 18 1 0.01 -0.07 -0.03 0.05 -0.19 -0.08 -0.10 0.34 0.15 19 1 -0.04 -0.03 0.02 -0.21 0.00 0.06 0.35 -0.08 -0.31 20 1 -0.02 0.01 -0.06 0.00 0.15 -0.15 -0.25 -0.41 0.05 21 1 -0.05 -0.03 0.06 -0.20 -0.19 0.14 0.10 0.22 -0.04 22 17 0.03 -0.04 0.02 0.06 0.03 -0.02 0.15 -0.05 -0.01 10 11 12 A A A Frequencies -- 241.3804 258.6469 291.0217 Red. masses -- 1.8449 2.2333 1.2699 Frc consts -- 0.0633 0.0880 0.0634 IR Inten -- 3.0536 6.1797 0.1624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.08 0.06 -0.09 0.04 0.03 -0.06 0.06 2 1 -0.06 0.03 -0.09 0.07 -0.18 0.03 0.00 -0.03 -0.02 3 1 0.21 -0.29 0.10 0.11 -0.18 0.05 0.14 -0.19 0.08 4 6 0.03 -0.06 -0.04 -0.08 -0.00 -0.04 -0.01 -0.01 -0.03 5 6 -0.02 -0.04 0.03 -0.06 -0.00 -0.11 -0.00 -0.01 -0.04 6 1 0.04 -0.08 0.07 -0.08 -0.02 -0.07 0.01 -0.04 0.00 7 6 -0.13 0.12 0.06 0.17 0.08 -0.12 -0.01 0.09 -0.04 8 1 -0.48 0.02 0.23 -0.07 -0.03 -0.13 0.44 0.31 0.03 9 1 0.11 -0.02 -0.02 0.54 -0.09 -0.33 -0.42 0.40 -0.04 10 1 -0.14 0.53 -0.03 0.29 0.43 0.12 -0.06 -0.37 -0.09 11 1 0.11 -0.03 -0.05 -0.16 0.07 -0.04 -0.01 0.04 -0.04 12 1 -0.13 -0.07 0.34 0.14 0.03 0.14 -0.01 -0.01 0.23 13 1 0.04 -0.03 -0.10 -0.10 0.01 0.04 -0.02 -0.01 -0.02 14 8 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 15 6 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.02 16 1 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 0.03 0.03 17 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 18 1 -0.01 0.06 0.03 -0.01 0.04 0.02 -0.00 0.13 0.07 19 1 0.04 0.01 -0.04 0.02 0.00 -0.04 0.12 -0.01 -0.11 20 1 -0.02 -0.04 0.03 -0.03 -0.04 0.01 -0.08 -0.12 0.02 21 1 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.02 0.04 22 17 0.04 0.02 -0.06 -0.04 0.01 0.08 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 304.8295 430.0954 483.4966 Red. masses -- 1.3438 2.8325 2.2935 Frc consts -- 0.0736 0.3087 0.3159 IR Inten -- 19.8905 40.4409 11.8042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 2 1 0.01 0.04 -0.00 -0.00 0.03 0.02 0.01 -0.16 -0.06 3 1 -0.01 0.05 -0.02 -0.03 -0.01 0.00 0.05 0.22 -0.01 4 6 0.05 0.01 -0.00 0.03 -0.01 -0.01 -0.10 -0.04 0.19 5 6 0.01 0.01 0.02 0.00 -0.00 -0.00 0.21 -0.00 -0.09 6 1 -0.01 0.03 0.01 -0.01 -0.00 0.00 0.20 0.01 -0.11 7 6 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.07 0.05 -0.07 8 1 -0.10 -0.09 -0.02 -0.01 0.00 0.00 -0.22 0.05 0.15 9 1 0.09 -0.12 0.04 0.00 -0.00 -0.00 -0.12 0.05 0.01 10 1 0.01 0.06 0.03 -0.01 0.01 -0.01 -0.15 0.19 -0.32 11 1 0.07 -0.01 -0.00 0.01 -0.01 -0.01 -0.46 0.05 0.21 12 1 0.01 0.01 -0.05 -0.02 -0.02 -0.00 0.08 -0.03 -0.14 13 1 -0.01 -0.03 -0.03 0.01 -0.01 0.06 -0.08 -0.11 0.43 14 8 0.07 -0.02 -0.07 0.18 -0.01 0.18 0.04 0.01 -0.04 15 6 -0.07 -0.02 0.06 -0.05 0.17 -0.06 -0.01 -0.01 -0.00 16 1 -0.17 0.14 0.12 -0.10 0.13 -0.12 -0.02 0.05 0.02 17 6 -0.00 0.00 0.00 -0.12 -0.11 -0.12 -0.00 -0.00 0.00 18 1 -0.02 0.43 0.26 -0.33 -0.27 -0.31 -0.00 0.01 0.01 19 1 0.36 -0.01 -0.40 0.20 -0.35 0.19 0.02 -0.01 -0.00 20 1 -0.26 -0.39 0.06 -0.35 -0.29 -0.30 -0.02 -0.02 -0.00 21 1 -0.14 -0.16 0.17 -0.11 0.13 -0.11 -0.02 -0.02 0.02 22 17 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 16 17 18 A A A Frequencies -- 561.6039 799.3427 817.9619 Red. masses -- 2.4797 1.0950 1.9279 Frc consts -- 0.4608 0.4122 0.7600 IR Inten -- 7.3489 7.3953 389.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.02 0.00 -0.01 -0.00 0.03 -0.09 -0.03 2 1 0.04 -0.30 0.06 0.00 0.01 0.01 0.03 0.28 0.17 3 1 0.00 -0.39 0.00 -0.01 -0.00 -0.00 -0.21 -0.20 -0.03 4 6 -0.15 0.03 -0.13 0.02 -0.00 0.00 0.21 -0.03 0.00 5 6 0.13 0.23 0.05 -0.00 0.01 0.00 -0.02 0.10 0.01 6 1 0.23 0.17 0.12 -0.01 0.01 0.00 -0.15 0.11 0.07 7 6 0.01 -0.03 0.08 -0.00 0.00 -0.00 -0.02 0.05 -0.06 8 1 -0.07 -0.15 -0.22 -0.01 -0.00 -0.02 -0.05 -0.03 -0.30 9 1 -0.01 -0.23 0.47 0.00 -0.01 0.01 0.01 -0.09 0.13 10 1 -0.04 -0.15 -0.03 -0.00 -0.00 -0.00 -0.02 -0.08 -0.03 11 1 -0.10 -0.07 -0.13 -0.01 -0.01 0.00 -0.43 -0.16 0.06 12 1 0.19 0.15 0.18 -0.01 -0.02 -0.01 -0.18 -0.25 -0.03 13 1 -0.14 -0.00 -0.05 -0.00 -0.03 0.03 0.08 -0.06 0.46 14 8 0.01 0.01 0.00 0.01 0.00 -0.01 -0.04 0.04 0.03 15 6 0.00 0.00 -0.00 -0.05 -0.00 0.05 -0.01 -0.05 -0.01 16 1 0.01 0.01 0.00 0.40 -0.24 0.09 -0.03 -0.01 -0.00 17 6 0.00 -0.00 -0.00 -0.04 0.00 0.03 -0.02 -0.02 -0.02 18 1 -0.00 -0.00 -0.01 0.46 -0.12 0.19 -0.03 0.03 0.00 19 1 0.01 -0.01 0.01 0.12 -0.00 -0.14 -0.11 0.04 -0.07 20 1 -0.00 -0.01 -0.00 -0.19 0.11 -0.45 0.05 0.01 0.07 21 1 0.00 0.01 -0.01 -0.10 0.22 -0.40 0.05 0.01 0.07 22 17 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.01 0.00 19 20 21 A A A Frequencies -- 857.7195 876.5358 944.7430 Red. masses -- 1.6227 2.0876 1.3545 Frc consts -- 0.7034 0.9450 0.7123 IR Inten -- 11.6221 19.9014 89.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.02 0.00 -0.02 -0.01 -0.00 -0.03 0.00 2 1 -0.10 -0.26 -0.26 0.00 0.03 0.03 -0.01 -0.03 -0.05 3 1 0.13 0.26 -0.01 -0.04 -0.05 -0.01 0.02 0.06 -0.01 4 6 0.04 -0.01 0.11 0.02 0.00 0.01 0.05 0.00 -0.02 5 6 -0.02 0.10 0.06 -0.01 0.01 0.01 0.03 0.04 -0.08 6 1 0.11 0.14 -0.06 -0.14 0.01 0.07 0.50 0.10 -0.42 7 6 -0.00 0.03 -0.11 0.00 0.01 -0.02 -0.08 -0.02 0.09 8 1 -0.01 -0.01 -0.25 -0.02 -0.01 -0.07 0.20 0.08 0.05 9 1 -0.00 -0.01 -0.03 -0.00 -0.02 0.05 0.14 0.02 -0.26 10 1 -0.01 -0.00 -0.11 -0.01 -0.02 -0.04 0.12 0.00 0.56 11 1 0.64 0.06 0.06 -0.14 -0.03 0.02 0.03 0.14 -0.03 12 1 -0.06 -0.25 -0.22 -0.03 -0.04 -0.00 -0.02 -0.08 -0.07 13 1 -0.10 -0.01 -0.23 0.10 -0.06 0.04 -0.10 -0.04 0.14 14 8 -0.01 0.00 0.01 -0.05 -0.09 -0.05 -0.01 0.01 0.01 15 6 -0.00 0.00 -0.01 -0.10 0.09 -0.10 -0.03 -0.02 -0.02 16 1 -0.00 0.00 -0.01 -0.20 -0.01 -0.19 -0.03 -0.01 -0.03 17 6 0.01 0.00 0.00 0.16 0.07 0.15 0.02 0.00 0.02 18 1 -0.01 -0.00 -0.01 -0.00 -0.14 -0.05 0.01 -0.01 0.01 19 1 0.01 -0.00 0.02 0.54 -0.23 0.54 0.04 -0.02 0.05 20 1 0.01 -0.01 0.02 -0.06 -0.14 0.00 0.01 -0.01 0.01 21 1 0.01 0.01 -0.00 -0.20 -0.02 -0.18 -0.01 0.02 -0.01 22 17 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 22 23 24 A A A Frequencies -- 982.4709 1018.4066 1036.2198 Red. masses -- 1.8644 1.3734 1.9466 Frc consts -- 1.0603 0.8393 1.2315 IR Inten -- 651.8614 3.9026 653.4316 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.01 0.04 0.03 0.09 0.03 -0.05 -0.00 2 1 0.09 0.21 0.16 -0.04 0.09 -0.14 -0.01 0.16 -0.02 3 1 0.01 -0.04 0.03 0.11 0.45 0.05 -0.05 0.08 -0.02 4 6 -0.01 -0.14 -0.03 -0.03 -0.06 -0.07 0.00 0.05 -0.03 5 6 -0.00 0.00 0.08 -0.00 -0.04 -0.06 -0.01 0.00 -0.08 6 1 0.57 -0.11 -0.00 0.06 -0.25 0.27 -0.18 0.04 -0.06 7 6 0.00 0.01 -0.10 -0.01 0.08 0.04 0.09 -0.05 0.07 8 1 -0.04 -0.01 -0.13 -0.05 -0.08 -0.40 -0.13 -0.03 0.47 9 1 -0.01 -0.00 -0.05 0.07 -0.18 0.39 -0.15 0.07 0.19 10 1 -0.01 0.03 -0.13 0.00 -0.18 0.10 -0.06 0.09 -0.33 11 1 0.24 -0.41 -0.04 -0.09 0.28 -0.08 0.19 0.21 -0.05 12 1 0.08 0.24 0.17 -0.07 -0.20 -0.21 -0.11 -0.20 -0.09 13 1 -0.35 -0.01 0.10 -0.04 -0.05 -0.01 -0.36 0.13 0.04 14 8 -0.00 0.05 0.04 -0.00 0.00 0.00 0.03 0.09 0.06 15 6 -0.06 -0.05 -0.06 -0.00 -0.00 -0.00 -0.12 -0.07 -0.12 16 1 -0.03 0.00 -0.04 0.00 -0.01 -0.01 -0.07 0.04 -0.07 17 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.04 -0.06 0.05 18 1 0.04 -0.01 0.03 0.00 0.00 0.00 0.16 0.02 0.16 19 1 0.03 -0.01 0.03 -0.01 0.00 -0.00 -0.07 0.04 -0.08 20 1 0.04 -0.01 0.05 0.01 0.00 0.01 0.16 0.03 0.14 21 1 -0.02 0.04 -0.03 0.00 0.01 -0.00 -0.09 0.02 -0.08 22 17 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1058.5073 1099.8531 1137.5739 Red. masses -- 1.4797 1.8020 1.5165 Frc consts -- 0.9768 1.2843 1.1563 IR Inten -- 21.6605 488.1388 71.4501 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.02 -0.04 0.02 0.03 -0.03 -0.00 0.04 2 1 0.05 0.55 0.13 -0.03 -0.20 -0.09 -0.05 -0.18 -0.12 3 1 -0.26 -0.01 -0.03 0.14 0.11 0.03 0.09 0.13 0.03 4 6 -0.10 0.03 0.02 0.09 -0.03 -0.05 0.06 0.02 -0.05 5 6 -0.02 0.02 0.02 -0.04 0.02 -0.04 -0.10 0.01 0.06 6 1 0.33 -0.03 -0.07 0.05 0.05 -0.13 0.59 -0.04 -0.18 7 6 0.02 -0.02 -0.00 0.07 -0.02 0.03 0.08 -0.02 -0.01 8 1 -0.02 -0.01 0.09 -0.12 -0.03 0.28 -0.11 -0.04 0.19 9 1 -0.04 0.03 0.00 -0.12 0.04 0.19 -0.13 0.07 0.09 10 1 -0.01 0.05 -0.08 -0.04 0.05 -0.25 -0.04 0.08 -0.29 11 1 0.02 0.03 0.01 0.03 0.02 -0.05 -0.39 0.06 -0.01 12 1 -0.31 -0.40 -0.06 0.11 0.10 -0.03 0.03 -0.03 -0.09 13 1 -0.09 0.27 -0.09 -0.19 -0.10 0.16 0.27 -0.02 0.01 14 8 -0.01 -0.05 -0.03 -0.04 0.03 -0.01 -0.01 -0.06 -0.02 15 6 0.06 0.01 0.05 0.06 -0.12 0.08 0.00 0.10 -0.00 16 1 0.05 0.03 0.07 0.05 -0.16 0.03 0.00 0.06 0.00 17 6 -0.03 0.05 -0.02 -0.02 0.13 -0.04 0.00 -0.05 0.01 18 1 -0.08 -0.04 -0.10 -0.26 -0.12 -0.30 0.09 0.07 0.11 19 1 0.10 -0.04 0.08 0.26 -0.11 0.28 -0.12 0.05 -0.12 20 1 -0.13 -0.03 -0.12 -0.29 -0.14 -0.20 0.12 0.07 0.07 21 1 0.04 -0.04 0.05 0.08 -0.04 0.06 0.02 0.07 0.02 22 17 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 28 29 30 A A A Frequencies -- 1178.9777 1188.2327 1206.2010 Red. masses -- 1.7350 1.6846 1.8500 Frc consts -- 1.4209 1.4013 1.5859 IR Inten -- 8.0244 18.1203 94.7632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.10 0.01 0.01 -0.03 -0.03 -0.04 -0.03 2 1 0.04 -0.11 0.12 0.03 0.06 0.07 -0.02 -0.08 -0.02 3 1 -0.08 -0.39 -0.06 -0.05 -0.11 -0.02 -0.03 -0.10 -0.03 4 6 0.04 0.06 0.11 -0.00 -0.00 0.04 -0.00 0.12 -0.01 5 6 -0.05 -0.11 -0.08 -0.02 -0.01 -0.05 0.01 -0.07 0.11 6 1 0.34 -0.17 -0.17 0.02 0.03 -0.15 0.35 -0.31 0.37 7 6 0.03 0.10 0.04 0.02 0.03 0.03 -0.02 -0.02 -0.05 8 1 -0.11 -0.05 -0.24 -0.05 -0.02 -0.03 0.06 0.00 -0.12 9 1 0.02 -0.13 0.45 -0.01 -0.04 0.18 0.03 0.03 -0.22 10 1 -0.02 -0.16 -0.04 -0.01 -0.05 -0.02 -0.00 0.03 -0.01 11 1 0.21 0.17 0.09 0.14 -0.04 0.03 -0.22 0.44 -0.00 12 1 0.04 0.19 0.15 -0.02 0.02 0.05 -0.00 -0.00 -0.00 13 1 -0.04 0.15 0.00 -0.05 -0.09 -0.01 0.17 0.12 -0.04 14 8 -0.01 -0.01 0.01 0.03 -0.03 -0.04 0.05 0.10 0.01 15 6 0.04 -0.00 -0.04 -0.13 0.05 0.13 -0.06 -0.12 0.02 16 1 -0.03 0.17 0.04 0.15 -0.45 -0.08 -0.07 -0.30 -0.13 17 6 -0.03 0.00 0.03 0.08 -0.02 -0.08 0.03 0.03 -0.02 18 1 0.10 -0.04 0.05 -0.28 0.14 -0.14 -0.12 -0.02 -0.11 19 1 0.05 -0.00 -0.04 -0.17 0.02 0.10 0.03 -0.02 0.10 20 1 -0.06 0.03 -0.10 0.21 -0.09 0.32 -0.02 -0.08 0.04 21 1 -0.02 -0.13 0.06 0.12 0.49 -0.12 -0.11 -0.05 -0.14 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 -- 1289.1821 1316.5613 1393.4863 Red. masses -- 1.2676 1.0871 1.2255 Frc consts -- 1.2412 1.1103 1.4021 IR Inten -- 865.1971 8.5968 19.2609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.00 -0.00 0.00 0.02 -0.00 -0.05 2 1 0.01 0.01 0.05 -0.00 -0.01 -0.00 0.05 0.17 0.16 3 1 0.04 -0.04 -0.02 0.01 0.00 0.00 -0.02 0.02 -0.05 4 6 0.05 0.01 -0.02 0.01 -0.00 -0.00 -0.03 -0.09 -0.01 5 6 0.04 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.06 6 1 0.02 -0.22 0.42 0.01 -0.01 0.00 -0.09 0.21 -0.24 7 6 -0.01 -0.04 -0.04 -0.00 -0.00 0.00 0.02 0.00 0.03 8 1 0.00 0.02 0.13 0.00 0.00 0.00 -0.04 -0.06 -0.14 9 1 -0.02 0.02 -0.13 0.00 -0.00 -0.00 -0.02 0.10 -0.11 10 1 0.02 0.04 0.04 -0.00 0.00 0.00 -0.05 0.01 -0.16 11 1 0.15 0.39 -0.04 -0.03 0.00 0.00 0.12 0.66 -0.04 12 1 0.07 0.09 0.03 0.01 0.01 -0.00 0.03 0.12 0.15 13 1 -0.40 0.06 0.30 -0.03 0.05 -0.01 0.11 -0.40 0.14 14 8 -0.04 -0.08 -0.01 -0.03 -0.00 0.02 -0.01 0.01 -0.00 15 6 -0.01 0.06 -0.00 -0.01 0.00 0.01 0.03 0.02 0.01 16 1 0.16 0.20 0.18 0.42 0.33 0.44 -0.09 -0.02 -0.07 17 6 -0.01 0.00 -0.01 0.05 -0.00 -0.05 0.00 -0.01 0.01 18 1 0.03 0.02 0.02 -0.18 0.06 -0.12 -0.03 0.02 0.00 19 1 0.01 -0.00 0.01 -0.04 0.00 0.05 -0.04 0.02 -0.05 20 1 0.02 0.01 0.02 0.11 -0.06 0.17 0.00 0.02 -0.04 21 1 0.24 0.27 0.18 -0.43 -0.27 -0.39 -0.11 -0.09 -0.10 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 -- 1395.5162 1402.5557 1422.8478 Red. masses -- 1.2167 1.2636 1.2670 Frc consts -- 1.3960 1.4646 1.5113 IR Inten -- 81.6278 19.3218 32.2500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.01 0.01 0.00 -0.05 -0.11 -0.02 2 1 0.03 -0.15 -0.06 0.01 -0.04 -0.02 -0.07 0.42 0.15 3 1 -0.12 -0.20 0.01 -0.04 -0.05 0.00 0.19 0.42 -0.04 4 6 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.03 -0.01 5 6 -0.03 0.05 -0.05 -0.01 0.01 -0.00 0.01 -0.03 0.02 6 1 0.09 -0.18 0.29 0.01 -0.00 0.01 0.00 0.03 -0.06 7 6 0.01 -0.02 -0.07 0.00 -0.00 -0.01 0.01 0.02 -0.08 8 1 -0.11 0.04 0.34 -0.02 0.00 0.03 -0.15 0.03 0.21 9 1 -0.16 -0.04 0.19 -0.02 0.00 0.02 -0.11 -0.06 0.23 10 1 0.15 0.01 0.31 0.02 0.00 0.03 0.14 -0.09 0.32 11 1 0.25 -0.01 -0.01 0.06 0.03 -0.01 -0.01 -0.09 -0.00 12 1 -0.15 -0.13 -0.05 -0.04 -0.03 -0.01 0.33 0.29 0.15 13 1 0.17 -0.32 0.25 0.08 -0.10 0.06 -0.01 0.09 0.03 14 8 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 15 6 0.04 0.02 0.03 0.02 -0.01 0.01 0.02 0.01 0.02 16 1 -0.17 -0.06 -0.13 -0.02 -0.02 -0.00 -0.12 -0.05 -0.09 17 6 0.01 -0.02 0.02 -0.10 0.02 -0.10 -0.01 -0.01 -0.01 18 1 -0.08 0.02 -0.01 0.49 0.07 0.23 0.02 0.02 0.03 19 1 -0.08 0.05 -0.09 0.34 -0.32 0.37 0.00 -0.02 0.01 20 1 -0.01 0.02 -0.08 0.24 0.08 0.47 0.03 0.02 0.02 21 1 -0.19 -0.13 -0.18 -0.02 -0.04 -0.03 -0.09 -0.04 -0.11 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 -- 1438.2141 1456.5908 1470.9903 Red. masses -- 1.3370 1.4215 1.2516 Frc consts -- 1.6294 1.7769 1.5956 IR Inten -- 10.0233 17.4974 110.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.02 -0.02 0.03 0.00 -0.03 -0.03 2 1 0.04 -0.14 -0.02 -0.07 0.02 -0.23 0.02 0.13 0.12 3 1 -0.05 -0.17 0.01 -0.18 0.03 0.02 0.00 0.19 -0.04 4 6 -0.00 -0.05 -0.00 -0.06 0.11 -0.07 -0.01 0.00 0.04 5 6 0.02 -0.02 0.08 0.02 -0.08 0.06 -0.04 0.05 -0.06 6 1 -0.12 0.22 -0.26 -0.03 0.08 -0.20 0.11 -0.14 0.20 7 6 0.00 0.02 -0.10 0.01 0.04 -0.01 0.00 -0.04 0.02 8 1 -0.12 0.07 0.25 -0.21 -0.07 -0.04 0.09 -0.01 -0.05 9 1 -0.13 -0.11 0.31 0.07 0.03 -0.07 -0.13 0.06 0.04 10 1 0.17 -0.07 0.37 -0.02 -0.27 -0.01 0.02 0.22 0.03 11 1 -0.22 0.30 -0.00 0.28 -0.20 -0.08 0.00 -0.07 0.05 12 1 -0.12 -0.10 -0.06 0.04 -0.03 -0.04 0.04 0.10 0.19 13 1 -0.02 0.05 -0.29 0.24 -0.24 0.56 0.25 -0.42 -0.20 14 8 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 0.01 15 6 -0.05 -0.02 -0.04 -0.04 -0.01 -0.04 -0.05 -0.00 -0.07 16 1 0.24 0.01 0.13 0.22 0.06 0.15 0.42 -0.12 0.12 17 6 0.00 0.02 0.00 0.01 0.01 0.00 -0.00 0.02 0.00 18 1 -0.00 -0.05 -0.04 -0.02 -0.02 -0.03 -0.02 -0.04 -0.03 19 1 0.03 0.01 0.01 -0.02 0.02 0.02 0.06 -0.00 0.00 20 1 -0.03 -0.04 0.01 -0.04 -0.05 -0.02 -0.01 -0.00 -0.00 21 1 0.16 0.03 0.23 0.11 0.01 0.20 0.11 -0.17 0.41 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 -- 1503.3070 1505.7698 1510.2431 Red. masses -- 1.0476 1.0669 1.0504 Frc consts -- 1.3949 1.4253 1.4115 IR Inten -- 1.9005 6.1836 2.1986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 0.02 2 1 -0.00 0.02 0.00 -0.06 0.11 -0.11 -0.04 0.17 0.01 3 1 0.03 -0.03 0.01 -0.02 -0.09 0.02 0.18 -0.22 0.03 4 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.02 -0.00 -0.01 -0.00 5 6 -0.00 -0.01 0.00 -0.00 -0.04 0.02 -0.00 -0.00 0.01 6 1 -0.02 0.01 -0.03 -0.04 0.04 -0.11 0.00 0.01 -0.02 7 6 -0.01 -0.01 -0.00 -0.02 -0.03 -0.02 -0.02 0.01 -0.01 8 1 0.13 0.05 -0.03 0.48 0.16 -0.14 0.16 0.12 0.13 9 1 -0.03 -0.04 0.09 -0.12 -0.14 0.35 0.20 -0.18 0.03 10 1 0.00 0.15 -0.01 0.02 0.56 -0.04 -0.06 -0.06 -0.13 11 1 0.03 0.01 -0.01 0.09 0.01 -0.02 0.04 0.04 -0.01 12 1 0.02 -0.00 -0.04 0.12 0.02 -0.13 0.15 -0.02 -0.29 13 1 0.02 0.05 0.05 0.07 -0.03 0.18 -0.04 0.04 0.07 14 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.01 0.00 -0.02 -0.00 -0.01 0.01 -0.01 0.03 -0.00 16 1 0.03 -0.03 -0.02 -0.08 0.11 0.04 0.17 -0.23 -0.07 17 6 0.04 -0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.04 0.01 18 1 0.13 0.42 0.28 0.03 -0.17 -0.09 -0.26 0.26 0.06 19 1 -0.45 -0.00 0.52 0.05 0.03 -0.14 0.23 -0.12 0.00 20 1 -0.24 -0.22 -0.25 0.01 -0.04 0.11 0.20 0.39 -0.19 21 1 -0.01 -0.08 0.06 0.04 0.11 -0.09 -0.09 -0.23 0.17 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 -- 1517.6475 1521.9862 1525.9874 Red. masses -- 1.0525 1.0667 1.0545 Frc consts -- 1.4283 1.4558 1.4468 IR Inten -- 38.9094 21.5417 12.2639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 0.01 -0.04 -0.04 0.02 0.01 2 1 0.02 -0.23 -0.09 0.21 -0.28 0.54 0.03 0.12 0.25 3 1 -0.23 0.19 -0.02 0.38 0.25 -0.03 0.45 -0.25 0.04 4 6 0.01 0.00 -0.02 -0.02 0.03 -0.03 -0.02 0.00 -0.00 5 6 0.02 -0.02 0.01 0.00 -0.02 0.02 0.01 -0.01 -0.01 6 1 -0.06 0.03 -0.05 -0.02 0.03 -0.05 -0.02 0.01 -0.01 7 6 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.02 8 1 -0.06 -0.12 -0.26 0.16 0.10 0.07 -0.24 -0.20 -0.26 9 1 -0.32 0.21 0.05 0.13 -0.15 0.08 -0.34 0.32 -0.08 10 1 0.09 0.26 0.14 -0.04 0.01 -0.08 0.09 0.12 0.17 11 1 0.01 -0.03 -0.02 0.08 -0.07 -0.04 0.05 -0.04 -0.01 12 1 -0.16 0.02 0.28 -0.39 -0.20 0.16 0.05 -0.13 -0.39 13 1 -0.07 0.22 0.11 0.09 0.06 0.19 0.04 0.09 0.08 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 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 16 1 0.02 -0.06 -0.02 0.02 -0.01 0.01 0.04 -0.04 -0.01 17 6 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.23 0.26 0.06 -0.00 -0.03 -0.02 0.03 -0.06 -0.02 19 1 0.17 -0.11 0.04 0.02 0.00 -0.03 -0.01 0.02 -0.03 20 1 0.16 0.33 -0.19 0.01 0.00 0.02 -0.02 -0.05 0.05 21 1 -0.03 -0.04 0.02 -0.00 -0.01 0.02 -0.01 -0.04 0.04 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 -- 1546.0756 1603.3782 2727.4780 Red. masses -- 1.1001 1.3128 1.0831 Frc consts -- 1.5493 1.9884 4.7475 IR Inten -- 18.0138 655.5989 317.1619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 2 1 -0.03 -0.08 -0.12 -0.04 0.04 -0.01 0.00 -0.00 -0.00 3 1 -0.13 0.04 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 4 6 0.01 -0.05 -0.01 -0.04 -0.10 0.02 0.00 -0.00 -0.00 5 6 0.00 0.01 -0.01 -0.04 0.07 -0.04 0.00 -0.00 -0.00 6 1 -0.03 0.02 0.00 0.01 -0.00 0.07 0.00 0.01 0.01 7 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 1 0.02 0.01 0.00 -0.02 0.01 0.11 -0.00 0.00 0.00 9 1 0.00 -0.01 -0.00 0.05 -0.02 -0.03 -0.00 -0.00 -0.00 10 1 -0.01 0.02 -0.02 -0.01 -0.08 0.01 0.01 0.00 -0.01 11 1 0.08 0.07 -0.02 0.16 0.12 0.01 0.00 0.00 -0.00 12 1 0.01 0.06 0.09 0.09 0.10 0.02 -0.00 0.00 0.00 13 1 -0.02 0.43 0.22 0.64 0.54 0.19 -0.04 -0.00 0.02 14 8 0.00 -0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 15 6 -0.00 0.07 0.01 -0.04 -0.06 -0.02 -0.06 0.03 0.04 16 1 0.20 -0.40 -0.20 -0.04 0.18 0.16 0.05 0.12 -0.15 17 6 -0.00 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 18 1 0.17 -0.24 -0.07 -0.07 0.05 -0.01 -0.01 -0.01 0.02 19 1 -0.10 0.09 -0.12 0.06 -0.03 0.04 0.00 0.02 0.00 20 1 -0.06 -0.22 0.20 0.01 0.06 -0.05 -0.02 0.01 0.01 21 1 -0.22 -0.38 0.22 0.17 0.20 -0.05 0.71 -0.55 -0.38 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 -- 2786.7933 3010.6401 3035.3209 Red. masses -- 1.0665 1.0361 1.0370 Frc consts -- 4.8802 5.5333 5.6293 IR Inten -- 339.4066 74.5382 46.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.01 2 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.64 0.10 -0.20 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.03 0.47 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.09 -0.02 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.08 -0.04 10 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.22 -0.02 -0.08 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.28 0.34 -0.18 13 1 -0.05 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 14 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.02 0.04 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.38 -0.50 0.74 0.00 0.01 -0.02 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 -0.00 0.00 0.00 18 1 0.00 0.01 -0.01 -0.20 -0.25 0.40 -0.00 0.00 -0.00 19 1 0.01 0.03 0.00 0.25 0.63 0.21 0.00 -0.00 0.00 20 1 0.01 -0.01 -0.01 0.35 -0.27 -0.19 0.00 -0.00 -0.00 21 1 0.16 -0.11 -0.11 -0.02 0.01 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 52 53 54 A A A Frequencies -- 3037.1230 3070.5741 3073.7363 Red. masses -- 1.0459 1.0841 1.0996 Frc consts -- 5.6844 6.0223 6.1208 IR Inten -- 14.9880 34.6438 105.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 2 1 -0.20 -0.03 0.06 0.04 0.00 -0.01 -0.00 -0.00 0.00 3 1 0.01 -0.01 -0.12 0.01 -0.02 -0.22 -0.00 0.00 0.01 4 6 -0.00 0.00 0.00 -0.01 -0.00 -0.08 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.01 -0.00 -0.02 -0.05 -0.03 -0.00 -0.00 -0.00 7 6 -0.04 -0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.13 0.29 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.18 -0.23 -0.12 0.01 0.02 0.01 -0.00 -0.00 -0.00 10 1 0.78 -0.06 -0.31 0.04 -0.00 -0.01 0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.03 0.07 0.03 0.96 -0.00 -0.00 -0.02 12 1 0.08 -0.10 0.05 -0.04 0.04 -0.02 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.01 0.00 -0.01 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 0.01 0.01 -0.02 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.01 18 1 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.23 0.27 -0.48 19 1 0.00 0.00 0.00 0.01 0.01 0.01 0.25 0.60 0.21 20 1 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.31 0.20 0.15 21 1 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 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 -- 3085.6734 3094.9627 3107.4402 Red. masses -- 1.1022 1.1003 1.1008 Frc consts -- 6.1833 6.2097 6.2629 IR Inten -- 96.4546 45.5455 66.6394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.08 0.03 0.03 -0.03 0.04 -0.08 2 1 -0.00 -0.00 0.00 0.65 0.11 -0.20 -0.05 0.00 -0.01 3 1 -0.00 0.00 0.00 -0.00 -0.02 -0.43 -0.03 0.06 0.69 4 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 5 6 -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 0.00 -0.00 -0.01 -0.01 7 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 8 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 9 1 0.00 0.00 0.00 0.03 0.05 0.03 -0.08 -0.11 -0.06 10 1 -0.00 0.00 0.00 0.04 -0.00 -0.02 -0.08 0.01 0.03 11 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.10 0.02 0.01 0.21 12 1 0.00 -0.00 0.00 0.31 -0.41 0.23 0.38 -0.48 0.24 13 1 -0.00 0.00 0.00 0.01 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 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.06 0.02 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.23 0.30 -0.48 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.58 -0.43 -0.28 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.02 -0.01 -0.01 -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 58 59 60 A A A Frequencies -- 3121.8745 3153.2378 3191.9073 Red. masses -- 1.0878 1.1034 1.0903 Frc consts -- 6.2464 6.4641 6.5448 IR Inten -- 23.3235 20.1589 29.6491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 2 1 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 3 1 -0.01 0.01 0.18 -0.00 0.00 0.05 -0.00 0.00 0.01 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.07 -0.04 6 1 -0.01 -0.02 -0.01 -0.05 -0.17 -0.10 0.23 0.82 0.47 7 6 -0.08 -0.00 -0.02 0.00 -0.09 -0.01 -0.00 -0.02 -0.00 8 1 0.18 -0.45 0.12 -0.31 0.69 -0.19 -0.06 0.13 -0.04 9 1 0.38 0.53 0.29 0.32 0.41 0.24 0.08 0.10 0.06 10 1 0.40 -0.03 -0.17 -0.07 -0.01 0.03 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.06 12 1 0.04 -0.05 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.01 0.01 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 -- 723.482274 2989.592317 3134.132143 X 0.999349 0.027050 0.023873 Y -0.025383 0.997392 -0.067569 Z -0.025638 0.066919 0.997429 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11972 0.02897 0.02764 Rotational constants (GHZ): 2.49452 0.60367 0.57583 1 imaginary frequencies ignored. Zero-point vibrational energy 490795.7 (Joules/Mol) 117.30298 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.41 74.93 113.47 135.75 197.66 (Kelvin) 232.71 265.11 298.51 347.29 372.14 418.72 438.58 618.81 695.64 808.02 1150.08 1176.86 1234.07 1261.14 1359.27 1413.56 1465.26 1490.89 1522.96 1582.44 1636.72 1696.29 1709.60 1735.45 1854.85 1894.24 2004.92 2007.84 2017.96 2047.16 2069.27 2095.71 2116.43 2162.92 2166.47 2172.90 2183.56 2189.80 2195.56 2224.46 2306.90 3924.23 4009.57 4331.64 4367.15 4369.74 4417.87 4422.42 4439.60 4452.96 4470.91 4491.68 4536.81 4592.44 Zero-point correction= 0.186934 (Hartree/Particle) Thermal correction to Energy= 0.198559 Thermal correction to Enthalpy= 0.199503 Thermal correction to Gibbs Free Energy= 0.148242 Sum of electronic and zero-point Energies= -772.376684 Sum of electronic and thermal Energies= -772.365059 Sum of electronic and thermal Enthalpies= -772.364115 Sum of electronic and thermal Free Energies= -772.415377 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.598 38.917 107.889 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.295 Vibrational 122.820 32.956 36.936 Vibration 1 0.595 1.979 4.917 Vibration 2 0.596 1.977 4.737 Vibration 3 0.600 1.963 3.919 Vibration 4 0.603 1.953 3.568 Vibration 5 0.614 1.916 2.840 Vibration 6 0.622 1.889 2.529 Vibration 7 0.631 1.861 2.285 Vibration 8 0.641 1.829 2.066 Vibration 9 0.658 1.777 1.793 Vibration 10 0.667 1.748 1.671 Vibration 11 0.687 1.690 1.468 Vibration 12 0.696 1.665 1.390 Vibration 13 0.791 1.405 0.858 Vibration 14 0.840 1.287 0.701 Vibration 15 0.917 1.114 0.521 Q Log10(Q) Ln(Q) Total Bot 0.651134D-68 -68.186329 -157.004826 Total V=0 0.627125D+18 17.797354 40.979922 Vib (Bot) 0.110755D-81 -81.955637 -188.709828 Vib (Bot) 1 0.434864D+01 0.638353 1.469863 Vib (Bot) 2 0.396880D+01 0.598659 1.378464 Vib (Bot) 3 0.261188D+01 0.416954 0.960072 Vib (Bot) 4 0.217743D+01 0.337944 0.778146 Vib (Bot) 5 0.148110D+01 0.170585 0.392786 Vib (Bot) 6 0.124926D+01 0.096653 0.222553 Vib (Bot) 7 0.108840D+01 0.036787 0.084705 Vib (Bot) 8 0.958250D+00 -0.018521 -0.042646 Vib (Bot) 9 0.811818D+00 -0.090541 -0.208479 Vib (Bot) 10 0.751451D+00 -0.124099 -0.285750 Vib (Bot) 11 0.656743D+00 -0.182605 -0.420463 Vib (Bot) 12 0.622172D+00 -0.206089 -0.474538 Vib (Bot) 13 0.405086D+00 -0.392453 -0.903656 Vib (Bot) 14 0.344871D+00 -0.462343 -1.064585 Vib (Bot) 15 0.276314D+00 -0.558596 -1.286216 Vib (V=0) 0.106671D+05 4.028047 9.274920 Vib (V=0) 1 0.487729D+01 0.688179 1.584590 Vib (V=0) 2 0.450017D+01 0.653229 1.504116 Vib (V=0) 3 0.315931D+01 0.499592 1.150354 Vib (V=0) 4 0.273410D+01 0.436815 1.005803 Vib (V=0) 5 0.206322D+01 0.314546 0.724268 Vib (V=0) 6 0.184561D+01 0.266139 0.612807 Vib (V=0) 7 0.169775D+01 0.229874 0.529304 Vib (V=0) 8 0.158085D+01 0.198892 0.457965 Vib (V=0) 9 0.145344D+01 0.162397 0.373933 Vib (V=0) 10 0.140260D+01 0.146932 0.338324 Vib (V=0) 11 0.132542D+01 0.122352 0.281726 Vib (V=0) 12 0.129818D+01 0.113336 0.260967 Vib (V=0) 13 0.114350D+01 0.058237 0.134095 Vib (V=0) 14 0.110740D+01 0.044305 0.102016 Vib (V=0) 15 0.107127D+01 0.029899 0.068845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.932018D+06 5.969424 13.745107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006029 0.000000488 -0.000001398 2 1 0.000008317 0.000000566 -0.000003868 3 1 0.000004692 0.000002998 -0.000005237 4 6 0.000002909 -0.000001864 -0.000001321 5 6 -0.000000236 -0.000000190 0.000001816 6 1 -0.000001651 -0.000002209 0.000002976 7 6 -0.000003075 0.000003158 0.000000004 8 1 -0.000004886 0.000001729 -0.000000765 9 1 -0.000001460 0.000003247 -0.000002531 10 1 -0.000002255 0.000001289 -0.000003673 11 1 0.000004398 -0.000003849 0.000001142 12 1 0.000007769 0.000000263 -0.000004594 13 1 0.000001587 0.000001433 -0.000000209 14 8 -0.000002145 0.000002755 -0.000000540 15 6 -0.000001096 0.000000391 0.000000382 16 1 -0.000005541 0.000001846 0.000001746 17 6 -0.000003467 -0.000001302 0.000001393 18 1 0.000000321 -0.000003343 0.000004126 19 1 -0.000004185 -0.000003032 0.000004993 20 1 -0.000002771 0.000000246 0.000000801 21 1 -0.000003574 -0.000001188 0.000002892 22 17 0.000000319 -0.000003433 0.000001863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008317 RMS 0.000003055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005676 RMS 0.000001255 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 --- -0.02616 0.00138 0.00231 0.00313 0.00344 Eigenvalues --- 0.00519 0.00834 0.01286 0.01638 0.02456 Eigenvalues --- 0.02944 0.03146 0.03725 0.04266 0.04514 Eigenvalues --- 0.04594 0.04679 0.04723 0.04932 0.05030 Eigenvalues --- 0.05356 0.05656 0.05884 0.06298 0.07694 Eigenvalues --- 0.08537 0.09140 0.09962 0.10511 0.10695 Eigenvalues --- 0.11790 0.12112 0.12276 0.12316 0.13035 Eigenvalues --- 0.13745 0.15338 0.15619 0.16310 0.17092 Eigenvalues --- 0.19934 0.23656 0.25770 0.26417 0.27029 Eigenvalues --- 0.27611 0.29417 0.31729 0.33018 0.33086 Eigenvalues --- 0.33197 0.33300 0.33516 0.33561 0.33942 Eigenvalues --- 0.34522 0.34805 0.35870 0.38260 0.42524 Eigenvectors required to have negative eigenvalues: R15 R10 R7 R5 D11 1 -0.65836 0.53518 0.30133 -0.12089 -0.12058 A40 A25 D13 A18 A17 1 0.11567 0.10524 0.10239 -0.09061 -0.07855 Angle between quadratic step and forces= 66.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043466 RMS(Int)= 0.00000006 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 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 R2 2.07123 0.00000 0.00000 0.00000 0.00000 2.07123 R3 2.88762 0.00000 0.00000 0.00001 0.00001 2.88763 R4 2.07151 0.00000 0.00000 -0.00000 -0.00000 2.07151 R5 2.73685 -0.00000 0.00000 -0.00000 -0.00000 2.73685 R6 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R7 2.32493 -0.00000 0.00000 -0.00003 -0.00003 2.32490 R8 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R9 2.84525 -0.00000 0.00000 -0.00000 -0.00000 2.84525 R10 4.20787 -0.00000 0.00000 0.00008 0.00008 4.20795 R11 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R12 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R13 2.07858 0.00000 0.00000 0.00001 0.00001 2.07859 R14 5.77778 0.00000 0.00000 0.00039 0.00039 5.77817 R15 2.79719 -0.00000 0.00000 0.00007 0.00007 2.79726 R16 2.59002 0.00000 0.00000 -0.00001 -0.00001 2.59001 R17 2.11405 -0.00000 0.00000 -0.00000 -0.00000 2.11404 R18 2.91624 0.00000 0.00000 0.00001 0.00001 2.91625 R19 2.12435 -0.00000 0.00000 0.00000 0.00000 2.12435 R20 2.07529 0.00000 0.00000 0.00000 0.00000 2.07530 R21 2.07903 -0.00000 0.00000 -0.00000 -0.00000 2.07903 R22 2.07502 -0.00000 0.00000 0.00000 0.00000 2.07502 A1 1.88144 -0.00000 0.00000 -0.00000 -0.00000 1.88144 A2 1.95118 0.00000 0.00000 0.00000 0.00000 1.95118 A3 1.88242 0.00000 0.00000 0.00001 0.00001 1.88243 A4 1.95289 -0.00000 0.00000 -0.00001 -0.00001 1.95288 A5 1.86926 -0.00000 0.00000 -0.00000 -0.00000 1.86926 A6 1.92325 0.00000 0.00000 0.00000 0.00000 1.92326 A7 2.06902 0.00000 0.00000 -0.00003 -0.00003 2.06899 A8 1.94479 -0.00000 0.00000 0.00002 0.00002 1.94481 A9 1.83782 0.00000 0.00000 0.00003 0.00003 1.83785 A10 1.94744 0.00000 0.00000 0.00001 0.00001 1.94745 A11 1.77158 -0.00000 0.00000 -0.00002 -0.00002 1.77156 A12 1.87043 -0.00000 0.00000 -0.00001 -0.00001 1.87041 A13 1.99286 0.00000 0.00000 0.00003 0.00003 1.99289 A14 2.07216 -0.00000 0.00000 -0.00003 -0.00003 2.07213 A15 1.94274 0.00000 0.00000 -0.00002 -0.00002 1.94272 A16 1.98736 0.00000 0.00000 0.00004 0.00004 1.98740 A17 1.61312 -0.00000 0.00000 -0.00005 -0.00005 1.61307 A18 1.78436 0.00000 0.00000 0.00003 0.00003 1.78439 A19 1.95802 -0.00000 0.00000 0.00001 0.00001 1.95804 A20 1.95765 -0.00000 0.00000 -0.00002 -0.00002 1.95763 A21 1.85369 0.00000 0.00000 0.00001 0.00001 1.85370 A22 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A23 1.90954 0.00000 0.00000 0.00000 0.00000 1.90954 A24 1.88254 -0.00000 0.00000 -0.00001 -0.00001 1.88253 A25 1.28315 0.00000 0.00000 -0.00011 -0.00011 1.28303 A26 1.80503 -0.00000 0.00000 -0.00001 -0.00001 1.80502 A27 1.96390 -0.00000 0.00000 -0.00001 -0.00001 1.96390 A28 1.98059 0.00000 0.00000 0.00001 0.00001 1.98060 A29 1.96721 -0.00000 0.00000 0.00000 0.00000 1.96721 A30 1.87025 0.00000 0.00000 0.00001 0.00001 1.87027 A31 1.80854 0.00000 0.00000 -0.00001 -0.00001 1.80854 A32 1.86142 -0.00000 0.00000 -0.00002 -0.00002 1.86140 A33 1.92427 -0.00000 0.00000 -0.00001 -0.00001 1.92427 A34 1.96282 0.00000 0.00000 -0.00000 -0.00000 1.96282 A35 1.92209 0.00000 0.00000 0.00001 0.00001 1.92210 A36 1.88858 0.00000 0.00000 -0.00000 -0.00000 1.88857 A37 1.87479 0.00000 0.00000 0.00000 0.00000 1.87479 A38 1.88868 -0.00000 0.00000 0.00000 0.00000 1.88868 A39 0.78789 -0.00000 0.00000 -0.00006 -0.00006 0.78783 A40 3.07402 0.00000 0.00000 -0.00009 -0.00009 3.07394 A41 3.08620 0.00001 0.00000 0.00004 0.00004 3.08624 D1 1.13555 0.00000 0.00000 -0.00027 -0.00027 1.13527 D2 -1.16046 -0.00000 0.00000 -0.00028 -0.00028 -1.16074 D3 3.10067 -0.00000 0.00000 -0.00029 -0.00029 3.10038 D4 -0.97680 0.00000 0.00000 -0.00026 -0.00026 -0.97707 D5 3.01037 0.00000 0.00000 -0.00027 -0.00027 3.01010 D6 0.98832 -0.00000 0.00000 -0.00028 -0.00028 0.98804 D7 -3.05450 0.00000 0.00000 -0.00026 -0.00026 -3.05476 D8 0.93267 0.00000 0.00000 -0.00027 -0.00027 0.93241 D9 -1.08938 -0.00000 0.00000 -0.00028 -0.00028 -1.08966 D10 -2.94232 -0.00000 0.00000 -0.00011 -0.00011 -2.94243 D11 0.91912 0.00000 0.00000 -0.00017 -0.00017 0.91895 D12 -1.14463 -0.00000 0.00000 -0.00016 -0.00016 -1.14479 D13 -0.64749 0.00000 0.00000 -0.00010 -0.00010 -0.64759 D14 -3.06924 0.00000 0.00000 -0.00015 -0.00015 -3.06939 D15 1.15020 -0.00000 0.00000 -0.00015 -0.00015 1.15005 D16 1.33965 -0.00000 0.00000 -0.00012 -0.00012 1.33953 D17 -1.08209 -0.00000 0.00000 -0.00017 -0.00017 -1.08227 D18 3.13734 -0.00000 0.00000 -0.00017 -0.00017 3.13717 D19 3.10123 0.00000 0.00000 0.00060 0.00060 3.10183 D20 -1.03396 0.00000 0.00000 0.00056 0.00056 -1.03340 D21 1.02065 0.00000 0.00000 0.00055 0.00055 1.02120 D22 3.07089 -0.00000 0.00000 -0.00017 -0.00017 3.07072 D23 -1.06714 -0.00000 0.00000 -0.00017 -0.00017 -1.06732 D24 0.98539 -0.00000 0.00000 -0.00019 -0.00019 0.98520 D25 0.64700 -0.00000 0.00000 -0.00023 -0.00023 0.64678 D26 2.79215 -0.00000 0.00000 -0.00023 -0.00023 2.79193 D27 -1.43850 -0.00000 0.00000 -0.00024 -0.00024 -1.43874 D28 -1.06758 0.00000 0.00000 -0.00020 -0.00020 -1.06778 D29 1.07757 -0.00000 0.00000 -0.00020 -0.00020 1.07737 D30 3.13010 -0.00000 0.00000 -0.00021 -0.00021 3.12989 D31 2.65118 -0.00000 0.00000 0.00001 0.00001 2.65119 D32 -1.58702 -0.00000 0.00000 0.00001 0.00001 -1.58700 D33 0.42118 0.00000 0.00000 0.00004 0.00004 0.42122 D34 0.70788 -0.00000 0.00000 0.00008 0.00008 0.70796 D35 -1.46939 0.00000 0.00000 0.00009 0.00009 -1.46930 D36 2.76039 -0.00000 0.00000 0.00010 0.00010 2.76049 D37 -0.61177 -0.00000 0.00000 -0.00009 -0.00009 -0.61185 D38 2.33915 -0.00000 0.00000 0.00018 0.00018 2.33933 D39 -1.81661 0.00000 0.00000 0.00020 0.00020 -1.81641 D40 0.30163 0.00000 0.00000 0.00019 0.00019 0.30182 D41 1.05344 -0.00000 0.00000 -0.00002 -0.00002 1.05342 D42 -3.12036 -0.00000 0.00000 -0.00003 -0.00003 -3.12039 D43 -1.01236 -0.00000 0.00000 -0.00002 -0.00002 -1.01239 D44 -3.05098 0.00000 0.00000 -0.00001 -0.00001 -3.05099 D45 -0.94159 0.00000 0.00000 -0.00002 -0.00002 -0.94161 D46 1.16640 0.00000 0.00000 -0.00001 -0.00001 1.16639 D47 -1.12303 0.00000 0.00000 -0.00002 -0.00002 -1.12304 D48 0.98636 -0.00000 0.00000 -0.00002 -0.00002 0.98634 D49 3.09436 -0.00000 0.00000 -0.00002 -0.00002 3.09434 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-4.208180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.096 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5281 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0962 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4483 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0961 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2303 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R9 R(5,7) 1.5056 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2267 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0923 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0932 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0999 -DE/DX = 0.0 ! ! R14 R(8,22) 3.0575 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4802 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3706 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1187 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5432 -DE/DX = 0.0 ! ! R19 R(15,21) 1.1242 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0982 -DE/DX = 0.0 ! ! R21 R(17,19) 1.1002 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.7942 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.8547 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.8925 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.101 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.1943 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.5459 -DE/DX = 0.0 ! ! A8 A(1,4,11) 111.4283 -DE/DX = 0.0 ! ! A9 A(1,4,13) 105.2993 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.5802 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.5039 -DE/DX = 0.0 ! ! A12 A(11,4,13) 107.1676 -DE/DX = 0.0 ! ! A13 A(4,5,6) 114.1825 -DE/DX = 0.0 ! ! A14 A(4,5,7) 118.7259 -DE/DX = 0.0 ! ! A15 A(4,5,22) 111.3106 -DE/DX = 0.0 ! ! A16 A(6,5,7) 113.8674 -DE/DX = 0.0 ! ! A17 A(6,5,22) 92.4247 -DE/DX = 0.0 ! ! A18 A(7,5,22) 102.2363 -DE/DX = 0.0 ! ! A19 A(5,7,8) 112.1864 -DE/DX = 0.0 ! ! A20 A(5,7,9) 112.165 -DE/DX = 0.0 ! ! A21 A(5,7,10) 106.2084 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.8701 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.4089 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.8614 -DE/DX = 0.0 ! ! A25 A(7,8,22) 73.5189 -DE/DX = 0.0 ! ! A26 A(13,14,15) 103.4206 -DE/DX = 0.0 ! ! A27 A(14,15,16) 112.5233 -DE/DX = 0.0 ! ! A28 A(14,15,17) 113.4796 -DE/DX = 0.0 ! ! A29 A(14,15,21) 112.7127 -DE/DX = 0.0 ! ! A30 A(16,15,17) 107.1576 -DE/DX = 0.0 ! ! A31 A(16,15,21) 103.6218 -DE/DX = 0.0 ! ! A32 A(17,15,21) 106.6514 -DE/DX = 0.0 ! ! A33 A(15,17,18) 110.2528 -DE/DX = 0.0 ! ! A34 A(15,17,19) 112.4611 -DE/DX = 0.0 ! ! A35 A(15,17,20) 110.1276 -DE/DX = 0.0 ! ! A36 A(18,17,19) 108.2074 -DE/DX = 0.0 ! ! A37 A(18,17,20) 107.4174 -DE/DX = 0.0 ! ! A38 A(19,17,20) 108.2135 -DE/DX = 0.0 ! ! A39 A(5,22,8) 45.143 -DE/DX = 0.0 ! ! A40 L(4,13,14,10,-1) 176.1287 -DE/DX = 0.0 ! ! A41 L(4,13,14,10,-2) 176.8264 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 65.0621 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -66.4894 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 177.6554 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -55.9668 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 172.4817 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 56.6265 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -175.0102 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 53.4383 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -62.4169 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) -168.5826 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) 52.6617 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -65.5824 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -37.0987 -DE/DX = 0.0 ! ! D14 D(11,4,5,7) -175.8544 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 65.9015 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 76.7564 -DE/DX = 0.0 ! ! D17 D(13,4,5,7) -61.9993 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 179.7566 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) 177.6874 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) -59.2415 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) 58.4789 -DE/DX = 0.0 ! ! D22 D(4,5,7,8) 175.9492 -DE/DX = 0.0 ! ! D23 D(4,5,7,9) -61.1428 -DE/DX = 0.0 ! ! D24 D(4,5,7,10) 56.4587 -DE/DX = 0.0 ! ! D25 D(6,5,7,8) 37.0706 -DE/DX = 0.0 ! ! D26 D(6,5,7,9) 159.9786 -DE/DX = 0.0 ! ! D27 D(6,5,7,10) -82.4199 -DE/DX = 0.0 ! ! D28 D(22,5,7,8) -61.168 -DE/DX = 0.0 ! ! D29 D(22,5,7,9) 61.74 -DE/DX = 0.0 ! ! D30 D(22,5,7,10) 179.3415 -DE/DX = 0.0 ! ! D31 D(4,5,22,8) 151.9012 -DE/DX = 0.0 ! ! D32 D(6,5,22,8) -90.9294 -DE/DX = 0.0 ! ! D33 D(7,5,22,8) 24.1316 -DE/DX = 0.0 ! ! D34 D(5,7,8,22) 40.5586 -DE/DX = 0.0 ! ! D35 D(9,7,8,22) -84.1897 -DE/DX = 0.0 ! ! D36 D(10,7,8,22) 158.1589 -DE/DX = 0.0 ! ! D37 D(7,8,22,5) -35.0516 -DE/DX = 0.0 ! ! D38 D(13,14,15,16) 134.0235 -DE/DX = 0.0 ! ! D39 D(13,14,15,17) -104.084 -DE/DX = 0.0 ! ! D40 D(13,14,15,21) 17.2818 -DE/DX = 0.0 ! ! D41 D(14,15,17,18) 60.3575 -DE/DX = 0.0 ! ! D42 D(14,15,17,19) -178.7833 -DE/DX = 0.0 ! ! D43 D(14,15,17,20) -58.0041 -DE/DX = 0.0 ! ! D44 D(16,15,17,18) -174.8083 -DE/DX = 0.0 ! ! D45 D(16,15,17,19) -53.9491 -DE/DX = 0.0 ! ! D46 D(16,15,17,20) 66.8301 -DE/DX = 0.0 ! ! D47 D(21,15,17,18) -64.3448 -DE/DX = 0.0 ! ! D48 D(21,15,17,19) 56.5144 -DE/DX = 0.0 ! ! D49 D(21,15,17,20) 177.2936 -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 0.356058D+00 0.905008D+00 0.301878D+01 x -0.674375D-01 -0.171409D+00 -0.571759D+00 y 0.826870D-01 0.210169D+00 0.701050D+00 z -0.339694D+00 -0.863416D+00 -0.288005D+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 0.132336D+03 0.196102D+02 0.218193D+02 aniso 0.100291D+03 0.148616D+02 0.165358D+02 xx 0.968278D+02 0.143484D+02 0.159647D+02 yx 0.432532D+01 0.640946D+00 0.713149D+00 yy 0.129034D+03 0.191209D+02 0.212749D+02 zx 0.107091D+02 0.158693D+01 0.176569D+01 zy 0.427831D+02 0.633980D+01 0.705398D+01 zz 0.171146D+03 0.253613D+02 0.282182D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.89174876 0.15630209 -0.73987957 1 0.72321047 -0.73922714 -2.60384598 1 2.85132564 -0.06430943 -0.10634112 6 -0.98383761 -0.95189565 1.15549162 6 -0.71063041 -3.57576482 1.88421746 1 -2.30693621 -4.32762657 2.93544495 6 1.81736239 -4.47636688 2.82953829 1 1.76246829 -6.44546871 3.44654106 1 3.30193179 -4.26244773 1.40905246 1 2.29997177 -3.25975437 4.44429050 1 -2.93836782 -0.50522960 0.63538785 1 0.55324518 2.18610356 -0.97750590 1 -0.54228176 0.13516083 3.16263583 8 0.22120632 1.37179611 5.55263724 6 -1.50382724 0.48215358 7.26757464 1 -0.60043787 -0.15036501 9.07118176 6 -3.55515330 2.43212920 7.97052081 1 -4.62504483 2.98971390 6.28194836 1 -4.89842335 1.69953079 9.37809815 1 -2.67647833 4.14585352 8.74304176 1 -2.52171675 -1.25215107 6.58277817 17 -1.41358372 -6.14806612 -1.37082111 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.356058D+00 0.905008D+00 0.301878D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.356058D+00 0.905008D+00 0.301878D+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 0.132336D+03 0.196102D+02 0.218193D+02 aniso 0.100291D+03 0.148616D+02 0.165358D+02 xx 0.953543D+02 0.141300D+02 0.157218D+02 yx 0.369319D+01 0.547274D+00 0.608925D+00 yy 0.150913D+03 0.223630D+02 0.248822D+02 zx 0.211925D+01 0.314040D+00 0.349417D+00 zy 0.480509D+02 0.712041D+01 0.792253D+01 zz 0.150741D+03 0.223375D+02 0.248539D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 cis Zaitsev TS\\-1,1\C,0.5355237723,-0.160 73083,0.2649488815\H,0.6454602988,0.0690123443,1.3329303431\H,1.492580 9701,0.0539870342,-0.2241881773\C,-0.6155391147,0.6200990265,-0.367773 1263\C,-0.5154016789,2.0630769762,-0.4406098655\H,-1.4410277234,2.5601 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IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 24 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 3.7 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 21:26:54 2020.