Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385106/Gau-100098.inp" -scrdir="/scratch/webmo-1704971/385106/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 100099. 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 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C9H9O3Cl(-2) constrained ------------------------ Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 C 5 B6 6 A5 4 D4 0 C 2 B7 3 A6 4 D5 0 H 8 B8 2 A7 3 D6 0 H 7 B9 8 A8 2 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 C 6 B15 5 A14 4 D13 0 H 16 B16 6 A15 5 D14 0 H 16 B17 17 A16 6 D15 0 C 16 B18 17 A17 18 D16 0 O 19 B19 16 A18 17 D17 0 O 19 B20 16 A19 17 D18 0 Cl 16 B21 17 A20 18 D19 0 Variables: B1 1.50959 B2 1.4055 B3 1.38368 B4 1.43557 B5 1.28208 B6 1.43408 B7 1.39811 B8 1.09101 B9 1.08647 B10 1.08593 B11 1.09029 B12 1.09565 B13 1.09824 B14 1.1006 B15 2.34062 B16 1.0747 B17 1.07374 B18 1.53652 B19 1.25588 B20 1.2513 B21 2.42722 A1 121.6568 A2 122.8694 A3 121.5563 A4 123.37366 A5 121.81744 A6 116.39714 A7 118.93964 A8 120.41984 A9 117.32719 A10 118.34124 A11 110.89207 A12 112.29754 A13 112.9284 A14 126.19753 A15 81.0461 A16 118.85498 A17 120.07355 A18 114.84907 A19 115.53381 A20 87.46794 D1 -178.51287 D2 -0.13926 D3 179.94872 D4 -179.96714 D5 0.12157 D6 179.84161 D7 179.57739 D8 0.52135 D9 -179.93861 D10 -170.23743 D11 -50.43558 D12 69.88051 D13 26.47488 D14 40.28874 D15 -66.70577 D16 167.72887 D17 -1.00731 D18 -179.58853 D19 -87.04014 Add virtual bond connecting atoms C16 and O6 Dist= 4.42D+00. Add virtual bond connecting atoms H17 and O6 Dist= 4.57D+00. Add virtual bond connecting atoms H18 and O6 Dist= 4.35D+00. Add virtual bond connecting atoms O20 and H11 Dist= 4.60D+00. Add virtual bond connecting atoms Cl22 and C16 Dist= 4.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 estimate D2E/DX2 ! ! R2 R(1,13) 1.0956 estimate D2E/DX2 ! ! R3 R(1,14) 1.0982 estimate D2E/DX2 ! ! R4 R(1,15) 1.1006 estimate D2E/DX2 ! ! R5 R(2,3) 1.4055 estimate D2E/DX2 ! ! R6 R(2,8) 1.3981 estimate D2E/DX2 ! ! R7 R(3,4) 1.3837 estimate D2E/DX2 ! ! R8 R(3,12) 1.0903 estimate D2E/DX2 ! ! R9 R(4,5) 1.4356 estimate D2E/DX2 ! ! R10 R(4,11) 1.0859 estimate D2E/DX2 ! ! R11 R(5,6) 1.2821 estimate D2E/DX2 ! ! R12 R(5,7) 1.4341 estimate D2E/DX2 ! ! R13 R(6,16) 2.3406 estimate D2E/DX2 ! ! R14 R(6,17) 2.4188 estimate D2E/DX2 ! ! R15 R(6,18) 2.2998 estimate D2E/DX2 ! ! R16 R(7,8) 1.3894 estimate D2E/DX2 ! ! R17 R(7,10) 1.0865 estimate D2E/DX2 ! ! R18 R(8,9) 1.091 estimate D2E/DX2 ! ! R19 R(11,20) 2.436 estimate D2E/DX2 ! ! R20 R(16,17) 1.0747 estimate D2E/DX2 ! ! R21 R(16,18) 1.0737 estimate D2E/DX2 ! ! R22 R(16,19) 1.5365 estimate D2E/DX2 ! ! R23 R(16,22) 2.4272 estimate D2E/DX2 ! ! R24 R(19,20) 1.2559 estimate D2E/DX2 ! ! R25 R(19,21) 1.2513 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.8921 estimate D2E/DX2 ! ! A2 A(2,1,14) 112.2975 estimate D2E/DX2 ! ! A3 A(2,1,15) 112.9284 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.1158 estimate D2E/DX2 ! ! A5 A(13,1,15) 106.8435 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.3984 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6568 estimate D2E/DX2 ! ! A8 A(1,2,8) 121.9314 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.3971 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.8694 estimate D2E/DX2 ! ! A11 A(2,3,12) 118.7891 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.3412 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.5563 estimate D2E/DX2 ! ! A14 A(3,4,11) 121.114 estimate D2E/DX2 ! ! A15 A(5,4,11) 117.3272 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.3737 estimate D2E/DX2 ! ! A17 A(4,5,7) 114.8089 estimate D2E/DX2 ! ! A18 A(6,5,7) 121.8174 estimate D2E/DX2 ! ! A19 A(5,6,16) 126.1975 estimate D2E/DX2 ! ! A20 A(5,6,17) 105.0984 estimate D2E/DX2 ! ! A21 A(5,6,18) 151.1521 estimate D2E/DX2 ! ! A22 A(17,6,18) 46.0745 estimate D2E/DX2 ! ! A23 A(5,7,8) 122.1891 estimate D2E/DX2 ! ! A24 A(5,7,10) 117.391 estimate D2E/DX2 ! ! A25 A(8,7,10) 120.4198 estimate D2E/DX2 ! ! A26 A(2,8,7) 122.1781 estimate D2E/DX2 ! ! A27 A(2,8,9) 118.9396 estimate D2E/DX2 ! ! A28 A(7,8,9) 118.8816 estimate D2E/DX2 ! ! A29 A(4,11,20) 155.4308 estimate D2E/DX2 ! ! A30 A(6,16,19) 103.9717 estimate D2E/DX2 ! ! A31 A(6,16,22) 151.4226 estimate D2E/DX2 ! ! A32 A(17,16,18) 118.855 estimate D2E/DX2 ! ! A33 A(17,16,19) 120.0735 estimate D2E/DX2 ! ! A34 A(17,16,22) 87.4679 estimate D2E/DX2 ! ! A35 A(18,16,19) 119.92 estimate D2E/DX2 ! ! A36 A(18,16,22) 88.6327 estimate D2E/DX2 ! ! A37 A(19,16,22) 104.4338 estimate D2E/DX2 ! ! A38 A(16,19,20) 114.8491 estimate D2E/DX2 ! ! A39 A(16,19,21) 115.5338 estimate D2E/DX2 ! ! A40 A(20,19,21) 129.5984 estimate D2E/DX2 ! ! A41 A(11,20,19) 102.9432 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -170.2374 estimate D2E/DX2 ! ! D2 D(13,1,2,8) 11.2039 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -50.4356 estimate D2E/DX2 ! ! D4 D(14,1,2,8) 131.0057 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 69.8805 estimate D2E/DX2 ! ! D6 D(15,1,2,8) -108.6782 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.5129 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 1.2856 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 0.1216 estimate D2E/DX2 ! ! D10 D(8,2,3,12) 179.9201 estimate D2E/DX2 ! ! D11 D(1,2,8,7) 178.7554 estimate D2E/DX2 ! ! D12 D(1,2,8,9) -1.528 estimate D2E/DX2 ! ! D13 D(3,2,8,7) 0.125 estimate D2E/DX2 ! ! D14 D(3,2,8,9) 179.8416 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.1393 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.2665 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -179.9386 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -0.5328 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 179.9487 estimate D2E/DX2 ! ! D20 D(3,4,5,7) -0.082 estimate D2E/DX2 ! ! D21 D(11,4,5,6) 0.5214 estimate D2E/DX2 ! ! D22 D(11,4,5,7) -179.5094 estimate D2E/DX2 ! ! D23 D(3,4,11,20) -171.2521 estimate D2E/DX2 ! ! D24 D(5,4,11,20) 8.178 estimate D2E/DX2 ! ! D25 D(4,5,6,16) 26.4749 estimate D2E/DX2 ! ! D26 D(4,5,6,17) 43.57 estimate D2E/DX2 ! ! D27 D(4,5,6,18) 41.6494 estimate D2E/DX2 ! ! D28 D(7,5,6,16) -153.4923 estimate D2E/DX2 ! ! D29 D(7,5,6,17) -136.3972 estimate D2E/DX2 ! ! D30 D(7,5,6,18) -138.3178 estimate D2E/DX2 ! ! D31 D(4,5,7,8) 0.3248 estimate D2E/DX2 ! ! D32 D(4,5,7,10) -179.6145 estimate D2E/DX2 ! ! D33 D(6,5,7,8) -179.7054 estimate D2E/DX2 ! ! D34 D(6,5,7,10) 0.3552 estimate D2E/DX2 ! ! D35 D(5,6,16,19) -78.6293 estimate D2E/DX2 ! ! D36 D(5,6,16,22) 107.7845 estimate D2E/DX2 ! ! D37 D(5,7,8,2) -0.3601 estimate D2E/DX2 ! ! D38 D(5,7,8,9) 179.9231 estimate D2E/DX2 ! ! D39 D(10,7,8,2) 179.5774 estimate D2E/DX2 ! ! D40 D(10,7,8,9) -0.1393 estimate D2E/DX2 ! ! D41 D(4,11,20,19) -4.5892 estimate D2E/DX2 ! ! D42 D(6,16,19,20) 86.6279 estimate D2E/DX2 ! ! D43 D(6,16,19,21) -91.9533 estimate D2E/DX2 ! ! D44 D(17,16,19,20) -1.0073 estimate D2E/DX2 ! ! D45 D(17,16,19,21) -179.5885 estimate D2E/DX2 ! ! D46 D(18,16,19,20) 166.5904 estimate D2E/DX2 ! ! D47 D(18,16,19,21) -11.9908 estimate D2E/DX2 ! ! D48 D(22,16,19,20) -96.5351 estimate D2E/DX2 ! ! D49 D(22,16,19,21) 84.8837 estimate D2E/DX2 ! ! D50 D(16,19,20,11) -51.7791 estimate D2E/DX2 ! ! D51 D(21,19,20,11) 126.5593 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 127 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509588 3 6 0 1.196370 0.000000 2.247235 4 6 0 1.225858 -0.030161 3.630271 5 6 0 0.018938 -0.060795 4.406969 6 8 0 0.005609 -0.090159 5.688640 7 6 0 -1.191659 -0.055533 3.638192 8 6 0 -1.186174 -0.029845 2.249054 9 1 0 -2.139360 -0.028360 1.718264 10 1 0 -2.130713 -0.071525 4.184404 11 1 0 2.167312 -0.041196 4.171363 12 1 0 2.144674 0.021439 1.709661 13 1 0 -1.008792 0.173570 -0.390718 14 1 0 0.647212 0.783335 -0.416690 15 1 0 0.348671 -0.951785 -0.428770 16 6 0 1.672795 0.737666 7.107681 17 1 0 1.673622 1.522172 6.373160 18 1 0 0.805828 0.609579 7.728061 19 6 0 2.759676 -0.347954 7.075964 20 8 0 3.589203 -0.237063 6.139572 21 8 0 2.673062 -1.224028 7.965197 22 17 0 2.498210 2.373839 8.699233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509588 0.000000 3 C 2.545853 1.405499 0.000000 4 C 3.831775 2.449680 1.383678 0.000000 5 C 4.407429 2.898080 2.460587 1.435567 0.000000 6 O 5.689357 4.180029 3.642706 2.393636 1.282077 7 C 3.828782 2.440100 2.764150 2.417663 1.434082 8 C 2.542861 1.398110 2.382732 2.779507 2.471811 9 H 2.744102 2.149700 3.377530 3.870460 3.447961 10 H 4.696199 3.420482 3.850613 3.402255 2.161169 11 H 4.700980 3.432782 2.155619 1.085928 2.161344 12 H 2.742814 2.154093 1.090288 2.129702 3.435257 13 H 1.095650 2.158460 3.442625 4.604728 4.912123 14 H 1.098238 2.177852 2.830492 4.168272 4.937100 15 H 1.100595 2.187395 2.964034 4.253782 4.928180 16 C 7.339041 5.889062 4.939136 3.589108 3.265981 17 H 6.762779 5.363986 4.423576 3.183343 3.018223 18 H 7.793836 6.300028 5.528432 4.168642 3.478254 19 C 7.603036 6.222655 5.087398 3.785022 3.836358 20 O 7.115681 5.863048 4.575164 3.453230 3.972377 21 O 8.490458 7.093547 6.031082 4.723485 4.588952 22 Cl 9.356966 7.972901 6.997011 5.752606 5.522478 6 7 8 9 10 6 O 0.000000 7 C 2.374656 0.000000 8 C 3.640706 1.389386 0.000000 9 H 4.513158 2.141261 1.091010 0.000000 10 H 2.612843 1.086474 2.153943 2.466532 0.000000 11 H 2.641493 3.401054 3.865395 4.956338 4.298152 12 H 4.518886 3.854384 3.374630 4.284332 4.940843 13 H 6.169049 4.039560 2.653533 2.401409 4.717046 14 H 6.200782 4.530696 3.335979 3.603034 5.442216 15 H 6.187310 4.440277 3.221252 3.413615 5.310704 16 C 2.340616 4.568547 5.689380 6.645686 4.864876 17 H 2.418769 4.263689 5.253136 6.213778 4.669421 18 H 2.299831 4.599931 5.864850 6.723002 4.652385 19 C 3.094513 5.245650 6.242595 7.266887 5.688008 20 O 3.614839 5.398749 6.163059 7.239333 6.047109 21 O 3.685604 5.918144 6.999577 7.975789 6.220846 22 Cl 4.620391 6.717970 7.807509 8.718459 6.913061 11 12 13 14 15 11 H 0.000000 12 H 2.462604 0.000000 13 H 5.562945 3.791976 0.000000 14 H 4.903141 2.710027 1.764890 0.000000 15 H 5.029698 2.957309 1.763683 1.760657 0.000000 16 C 3.077846 5.465737 7.983427 7.594081 7.836176 17 H 2.745133 4.921617 7.400278 6.906624 7.358139 18 H 3.863579 6.193510 8.330518 8.148148 8.317497 19 C 2.980218 5.414046 8.380017 7.866523 7.905606 20 O 2.435976 4.666648 7.997179 7.258174 7.359008 21 O 4.006002 6.400166 9.237459 8.853790 8.714104 22 Cl 5.142323 7.383285 9.988366 9.436945 9.949911 16 17 18 19 20 16 C 0.000000 17 H 1.074696 0.000000 18 H 1.073736 1.849770 0.000000 19 C 1.536518 2.273943 2.271479 0.000000 20 O 2.357955 2.611306 3.314705 1.255883 0.000000 21 O 2.363073 3.327924 2.627720 1.251297 2.268551 22 Cl 2.427222 2.610727 2.630579 3.179862 3.815618 21 22 21 O 0.000000 22 Cl 3.676144 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.065158 0.572063 -0.827727 2 6 0 3.692801 0.147119 -0.364139 3 6 0 2.556522 0.940388 -0.598704 4 6 0 1.292212 0.589911 -0.159100 5 6 0 1.060462 -0.624072 0.571236 6 8 0 -0.095151 -0.982211 0.995520 7 6 0 2.229797 -1.422953 0.797146 8 6 0 3.486706 -1.039398 0.346081 9 1 0 4.340051 -1.688140 0.549153 10 1 0 2.101140 -2.354832 1.340722 11 1 0 0.435484 1.230426 -0.346177 12 1 0 2.672918 1.875015 -1.147932 13 1 0 5.787267 -0.243495 -0.709947 14 1 0 5.075768 0.862736 -1.886747 15 1 0 5.460506 1.431722 -0.265592 16 6 0 -2.157022 -0.375860 0.068423 17 1 0 -1.606041 -0.537051 -0.840097 18 1 0 -2.364526 -1.215632 0.704532 19 6 0 -2.390116 1.052526 0.584434 20 8 0 -1.878201 1.958012 -0.119327 21 8 0 -3.034760 1.141424 1.653207 22 17 0 -4.168046 -0.902170 -1.184648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3685410 0.2529035 0.2439094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 786.5397508358 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.22D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45929778 A.U. after 20 cycles NFock= 20 Conv=0.16D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.22288 -18.81712 -18.78977 -18.78930 -9.98762 Alpha occ. eigenvalues -- -9.98001 -9.97778 -9.97213 -9.94620 -9.94145 Alpha occ. eigenvalues -- -9.93962 -9.92283 -9.91287 -9.13551 -6.89670 Alpha occ. eigenvalues -- -6.89234 -6.89230 -0.75055 -0.73066 -0.66573 Alpha occ. eigenvalues -- -0.61443 -0.53575 -0.50783 -0.48663 -0.44713 Alpha occ. eigenvalues -- -0.43177 -0.37025 -0.33980 -0.25958 -0.24596 Alpha occ. eigenvalues -- -0.24348 -0.22614 -0.21577 -0.19160 -0.18746 Alpha occ. eigenvalues -- -0.18279 -0.16707 -0.15718 -0.14052 -0.13416 Alpha occ. eigenvalues -- -0.12323 -0.11558 -0.10741 -0.07411 -0.03393 Alpha occ. eigenvalues -- -0.02158 -0.01116 -0.00982 0.01500 0.02272 Alpha occ. eigenvalues -- 0.02682 0.03792 0.05186 Alpha virt. eigenvalues -- 0.15748 0.18195 0.18334 0.19737 0.19831 Alpha virt. eigenvalues -- 0.21506 0.21697 0.23437 0.23906 0.24596 Alpha virt. eigenvalues -- 0.24979 0.26256 0.26456 0.26985 0.27290 Alpha virt. eigenvalues -- 0.28212 0.28976 0.29073 0.30230 0.30441 Alpha virt. eigenvalues -- 0.31056 0.31904 0.32434 0.33048 0.33296 Alpha virt. eigenvalues -- 0.33584 0.34246 0.34561 0.35216 0.35686 Alpha virt. eigenvalues -- 0.36154 0.36317 0.36651 0.37880 0.38428 Alpha virt. eigenvalues -- 0.39036 0.39354 0.40151 0.40217 0.41454 Alpha virt. eigenvalues -- 0.41534 0.41568 0.42531 0.42971 0.43264 Alpha virt. eigenvalues -- 0.44070 0.44521 0.45091 0.46409 0.46863 Alpha virt. eigenvalues -- 0.47626 0.48421 0.49335 0.50067 0.50928 Alpha virt. eigenvalues -- 0.51262 0.52008 0.52182 0.52836 0.54361 Alpha virt. eigenvalues -- 0.55226 0.56049 0.57383 0.58021 0.58614 Alpha virt. eigenvalues -- 0.58725 0.59260 0.59726 0.60539 0.61986 Alpha virt. eigenvalues -- 0.62811 0.64346 0.65139 0.66322 0.67237 Alpha virt. eigenvalues -- 0.68338 0.70379 0.71122 0.72240 0.72919 Alpha virt. eigenvalues -- 0.73166 0.73493 0.73800 0.74124 0.74759 Alpha virt. eigenvalues -- 0.75215 0.75457 0.75702 0.77018 0.77145 Alpha virt. eigenvalues -- 0.77949 0.78973 0.79371 0.79584 0.81102 Alpha virt. eigenvalues -- 0.81219 0.82117 0.82443 0.83980 0.85116 Alpha virt. eigenvalues -- 0.85614 0.86202 0.86796 0.87609 0.88992 Alpha virt. eigenvalues -- 0.90077 0.91105 0.92169 0.93652 0.94056 Alpha virt. eigenvalues -- 0.94521 0.95573 0.96595 0.97998 0.98567 Alpha virt. eigenvalues -- 0.99370 1.00312 1.00872 1.01148 1.01803 Alpha virt. eigenvalues -- 1.02682 1.03658 1.04444 1.05326 1.05981 Alpha virt. eigenvalues -- 1.07478 1.08692 1.08802 1.10137 1.11204 Alpha virt. eigenvalues -- 1.11969 1.12720 1.13448 1.16164 1.16543 Alpha virt. eigenvalues -- 1.19711 1.21002 1.21747 1.22332 1.24766 Alpha virt. eigenvalues -- 1.27091 1.28449 1.30182 1.33961 1.34578 Alpha virt. eigenvalues -- 1.35510 1.36542 1.36708 1.37939 1.41562 Alpha virt. eigenvalues -- 1.43384 1.44277 1.45074 1.45543 1.46442 Alpha virt. eigenvalues -- 1.47497 1.47733 1.48283 1.49669 1.50250 Alpha virt. eigenvalues -- 1.50586 1.51641 1.53329 1.55232 1.56154 Alpha virt. eigenvalues -- 1.58586 1.58712 1.59940 1.60759 1.61238 Alpha virt. eigenvalues -- 1.62427 1.63832 1.64809 1.66353 1.69941 Alpha virt. eigenvalues -- 1.75176 1.77178 1.79840 1.81975 1.83902 Alpha virt. eigenvalues -- 1.84220 1.87338 1.89557 1.91042 1.92131 Alpha virt. eigenvalues -- 1.94141 1.94331 1.95559 1.98950 2.01036 Alpha virt. eigenvalues -- 2.01858 2.02427 2.04430 2.06304 2.06578 Alpha virt. eigenvalues -- 2.07321 2.10558 2.13450 2.16011 2.17880 Alpha virt. eigenvalues -- 2.18575 2.19776 2.23953 2.27665 2.32863 Alpha virt. eigenvalues -- 2.37185 2.38535 2.39450 2.44103 2.46086 Alpha virt. eigenvalues -- 2.47542 2.50938 2.52468 2.54100 2.54147 Alpha virt. eigenvalues -- 2.55981 2.57475 2.58337 2.60738 2.63640 Alpha virt. eigenvalues -- 2.65766 2.67661 2.68770 2.69766 2.71961 Alpha virt. eigenvalues -- 2.73636 2.74506 2.75105 2.78831 2.83520 Alpha virt. eigenvalues -- 2.84794 2.86030 2.89760 2.91482 2.91778 Alpha virt. eigenvalues -- 2.92882 2.95864 2.96939 2.98982 2.99373 Alpha virt. eigenvalues -- 2.99556 3.00942 3.03665 3.06034 3.09332 Alpha virt. eigenvalues -- 3.10261 3.11669 3.13887 3.15355 3.17355 Alpha virt. eigenvalues -- 3.20283 3.23267 3.24967 3.29213 3.31317 Alpha virt. eigenvalues -- 3.31365 3.32921 3.34437 3.37673 3.39471 Alpha virt. eigenvalues -- 3.40355 3.45891 3.47509 3.50724 3.54443 Alpha virt. eigenvalues -- 3.54890 3.56538 3.59344 3.59927 3.60426 Alpha virt. eigenvalues -- 3.61528 3.61693 3.63123 3.65763 3.68175 Alpha virt. eigenvalues -- 3.68633 3.69739 3.70174 3.72098 3.72861 Alpha virt. eigenvalues -- 3.74877 3.76336 3.78921 3.81531 3.81613 Alpha virt. eigenvalues -- 3.82448 3.83326 3.85301 3.85659 3.88583 Alpha virt. eigenvalues -- 3.90051 3.93352 3.95950 3.96991 4.00520 Alpha virt. eigenvalues -- 4.01409 4.01756 4.03005 4.07502 4.10230 Alpha virt. eigenvalues -- 4.15095 4.16666 4.19812 4.20105 4.25511 Alpha virt. eigenvalues -- 4.30397 4.32151 4.33259 4.38798 4.38985 Alpha virt. eigenvalues -- 4.41731 4.53231 4.59093 4.69162 4.76991 Alpha virt. eigenvalues -- 4.89982 5.00235 5.08605 5.38649 5.40602 Alpha virt. eigenvalues -- 5.41922 5.45044 5.49646 5.53723 5.72165 Alpha virt. eigenvalues -- 6.11534 6.29110 6.38914 7.08458 7.15465 Alpha virt. eigenvalues -- 7.15826 7.17228 7.18434 7.23017 7.33840 Alpha virt. eigenvalues -- 7.34132 7.41205 7.45108 7.53866 7.54851 Alpha virt. eigenvalues -- 7.59133 7.60018 7.65904 10.02065 23.91784 Alpha virt. eigenvalues -- 24.09515 24.14381 24.25856 24.29436 24.34600 Alpha virt. eigenvalues -- 24.38399 24.38651 24.43480 26.14392 26.15710 Alpha virt. eigenvalues -- 26.54846 50.28251 50.33764 50.35796 216.00113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.474416 -1.025802 1.554800 -1.264447 0.050834 -0.006183 2 C -1.025802 8.158791 -3.996427 2.850567 -2.076714 -0.041589 3 C 1.554800 -3.996427 23.995084 -11.554157 2.341980 0.035672 4 C -1.264447 2.850567 -11.554157 17.163699 -1.613347 -0.072396 5 C 0.050834 -2.076714 2.341980 -1.613347 10.512481 0.741032 6 O -0.006183 -0.041589 0.035672 -0.072396 0.741032 8.530425 7 C 0.059020 2.446938 -6.197205 -0.270572 -5.224407 -0.696376 8 C -0.547744 -0.707381 0.143974 0.093321 1.285674 0.076289 9 H 0.012446 -0.094300 0.017941 -0.040338 -0.010080 -0.000997 10 H 0.005811 0.006706 0.009558 0.050895 0.079234 0.001417 11 H -0.001530 0.047889 -0.151697 0.448142 -0.068014 0.005569 12 H 0.006419 -0.147443 0.474455 -0.046918 0.008288 -0.000863 13 H 0.468188 -0.084853 -0.056350 0.022826 -0.011303 -0.000007 14 H 0.517774 -0.126157 -0.011857 0.003919 -0.012911 -0.000055 15 H 0.308368 -0.031478 0.039495 -0.035687 0.022448 0.000017 16 C -0.005846 -0.050807 0.014971 -0.417016 0.264734 0.077680 17 H -0.000271 0.001570 -0.035157 0.027674 0.008366 -0.032989 18 H 0.000157 0.002631 -0.000878 0.015926 0.000861 -0.027265 19 C -0.012617 0.006801 -0.294657 0.298187 -0.096412 -0.040932 20 O 0.003288 0.000866 0.156629 0.031677 -0.098346 0.002263 21 O -0.000019 -0.000749 0.001834 0.002837 -0.021066 -0.000035 22 Cl 0.000064 -0.004121 0.048489 0.023774 -0.055874 0.023694 7 8 9 10 11 12 1 C 0.059020 -0.547744 0.012446 0.005811 -0.001530 0.006419 2 C 2.446938 -0.707381 -0.094300 0.006706 0.047889 -0.147443 3 C -6.197205 0.143974 0.017941 0.009558 -0.151697 0.474455 4 C -0.270572 0.093321 -0.040338 0.050895 0.448142 -0.046918 5 C -5.224407 1.285674 -0.010080 0.079234 -0.068014 0.008288 6 O -0.696376 0.076289 -0.000997 0.001417 0.005569 -0.000863 7 C 19.201863 -3.386067 0.089768 0.294877 0.093472 -0.074806 8 C -3.386067 9.172535 0.320429 -0.121725 -0.029874 0.083276 9 H 0.089768 0.320429 0.693917 -0.010416 0.000143 -0.000828 10 H 0.294877 -0.121725 -0.010416 0.651039 -0.000557 0.000171 11 H 0.093472 -0.029874 0.000143 -0.000557 0.500038 -0.008291 12 H -0.074806 0.083276 -0.000828 0.000171 -0.008291 0.668808 13 H 0.015979 0.007347 0.005845 -0.000103 0.000021 -0.000115 14 H 0.029339 -0.051227 0.000048 0.000025 -0.000020 0.002124 15 H -0.033898 0.064366 0.000300 0.000015 -0.000009 0.001366 16 C 0.062873 0.069238 0.000085 -0.000922 0.000441 -0.000231 17 H 0.009712 -0.000381 -0.000002 0.000024 0.000321 0.000017 18 H 0.002643 -0.002812 -0.000000 -0.000002 -0.000218 0.000002 19 C -0.076600 0.029845 -0.000079 0.000074 0.005196 0.000181 20 O -0.060504 -0.003115 -0.000001 0.000022 -0.000152 0.000370 21 O 0.002988 0.000571 -0.000000 -0.000002 -0.000227 -0.000000 22 Cl -0.032788 0.001121 0.000002 -0.000019 0.000528 -0.000022 13 14 15 16 17 18 1 C 0.468188 0.517774 0.308368 -0.005846 -0.000271 0.000157 2 C -0.084853 -0.126157 -0.031478 -0.050807 0.001570 0.002631 3 C -0.056350 -0.011857 0.039495 0.014971 -0.035157 -0.000878 4 C 0.022826 0.003919 -0.035687 -0.417016 0.027674 0.015926 5 C -0.011303 -0.012911 0.022448 0.264734 0.008366 0.000861 6 O -0.000007 -0.000055 0.000017 0.077680 -0.032989 -0.027265 7 C 0.015979 0.029339 -0.033898 0.062873 0.009712 0.002643 8 C 0.007347 -0.051227 0.064366 0.069238 -0.000381 -0.002812 9 H 0.005845 0.000048 0.000300 0.000085 -0.000002 -0.000000 10 H -0.000103 0.000025 0.000015 -0.000922 0.000024 -0.000002 11 H 0.000021 -0.000020 -0.000009 0.000441 0.000321 -0.000218 12 H -0.000115 0.002124 0.001366 -0.000231 0.000017 0.000002 13 H 0.626417 -0.031912 -0.040974 -0.000032 0.000000 0.000000 14 H -0.031912 0.653011 -0.062943 -0.000216 0.000001 0.000000 15 H -0.040974 -0.062943 0.679236 0.000213 -0.000001 -0.000000 16 C -0.000032 -0.000216 0.000213 5.495472 0.402770 0.408454 17 H 0.000000 0.000001 -0.000001 0.402770 0.563080 -0.036404 18 H 0.000000 0.000000 -0.000000 0.408454 -0.036404 0.563181 19 C 0.000007 0.000038 -0.000065 -0.045477 -0.012493 -0.042261 20 O -0.000000 0.000001 -0.000000 -0.074285 -0.017956 0.014308 21 O -0.000000 -0.000000 0.000000 -0.065542 0.010276 -0.013422 22 Cl -0.000000 -0.000000 0.000000 0.052748 -0.059945 -0.050541 19 20 21 22 1 C -0.012617 0.003288 -0.000019 0.000064 2 C 0.006801 0.000866 -0.000749 -0.004121 3 C -0.294657 0.156629 0.001834 0.048489 4 C 0.298187 0.031677 0.002837 0.023774 5 C -0.096412 -0.098346 -0.021066 -0.055874 6 O -0.040932 0.002263 -0.000035 0.023694 7 C -0.076600 -0.060504 0.002988 -0.032788 8 C 0.029845 -0.003115 0.000571 0.001121 9 H -0.000079 -0.000001 -0.000000 0.000002 10 H 0.000074 0.000022 -0.000002 -0.000019 11 H 0.005196 -0.000152 -0.000227 0.000528 12 H 0.000181 0.000370 -0.000000 -0.000022 13 H 0.000007 -0.000000 -0.000000 -0.000000 14 H 0.000038 0.000001 -0.000000 -0.000000 15 H -0.000065 -0.000000 0.000000 0.000000 16 C -0.045477 -0.074285 -0.065542 0.052748 17 H -0.012493 -0.017956 0.010276 -0.059945 18 H -0.042261 0.014308 -0.013422 -0.050541 19 C 5.006509 0.396938 0.468947 -0.095800 20 O 0.396938 8.326817 -0.082049 0.004554 21 O 0.468947 -0.082049 8.307470 -0.016354 22 Cl -0.095800 0.004554 -0.016354 17.775770 Mulliken charges: 1 1 C -0.597127 2 C 0.865063 3 C -0.536498 4 C 0.281433 5 C -0.027458 6 O -0.574371 7 C -0.256250 8 C -0.497659 9 H 0.016117 10 H 0.033877 11 H 0.158831 12 H 0.034041 13 H 0.079019 14 H 0.091017 15 H 0.089232 16 C -0.189305 17 H 0.171790 18 H 0.165640 19 C 0.504670 20 O -0.601323 21 O -0.595458 22 Cl -0.615280 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.337859 2 C 0.865063 3 C -0.502457 4 C 0.440264 5 C -0.027458 6 O -0.574371 7 C -0.222373 8 C -0.481542 16 C 0.148125 19 C 0.504670 20 O -0.601323 21 O -0.595458 22 Cl -0.615280 Electronic spatial extent (au): = 4520.6625 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.4932 Y= -2.1628 Z= -1.6566 Tot= 13.7655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.3662 YY= -112.8377 ZZ= -109.7768 XY= 5.6238 XZ= -2.4529 YZ= -5.9366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0393 YY= 26.4892 ZZ= 29.5501 XY= 5.6238 XZ= -2.4529 YZ= -5.9366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 160.3504 YYY= -15.2510 ZZZ= -5.4318 XYY= 30.0083 XXY= 7.0344 XXZ= 39.1024 XZZ= 30.0246 YZZ= -0.0328 YYZ= -0.6671 XYZ= 30.2030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7143.3459 YYYY= -811.0739 ZZZZ= -573.0066 XXXY= -168.1358 XXXZ= -108.2086 YYYX= 38.3294 YYYZ= -16.4739 ZZZX= 2.7049 ZZZY= -17.4296 XXYY= -1167.4453 XXZZ= -1189.3794 YYZZ= -230.7959 XXYZ= -110.3544 YYXZ= -1.1366 ZZXY= 11.2852 N-N= 7.865397508358D+02 E-N=-4.040125339368D+03 KE= 1.031080275039D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000917 -0.000000261 -0.000001869 2 6 -0.000006690 0.000002971 -0.000001777 3 6 0.000000006 -0.000000500 0.000007990 4 6 0.000012676 0.000001585 -0.000015451 5 6 -0.000015486 -0.000006581 0.000004749 6 8 -0.000737055 -0.000376786 -0.000639003 7 6 -0.000003006 -0.000000137 0.000000803 8 6 0.000002834 -0.000001325 -0.000002281 9 1 -0.000000500 -0.000000375 -0.000000357 10 1 0.000000272 -0.000000475 0.000000387 11 1 -0.000001575 0.000000730 0.000004950 12 1 0.000001005 0.000001611 -0.000001703 13 1 -0.000000521 -0.000000073 0.000001801 14 1 -0.000000382 -0.000000039 0.000000349 15 1 0.000000839 0.000000202 -0.000000618 16 6 0.003918788 0.006631344 0.006736577 17 1 0.000001429 0.000005345 0.000003996 18 1 -0.000004388 0.000000349 -0.000003542 19 6 -0.000016921 -0.000001449 0.000000452 20 8 0.000002077 -0.000000199 -0.000003691 21 8 0.000003866 0.000003080 -0.000003362 22 17 -0.003158186 -0.006259015 -0.006088399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736577 RMS 0.001705721 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009285252 RMS 0.000861365 Search for a saddle point. Step number 1 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00411 0.00639 0.00814 0.01374 0.01474 Eigenvalues --- 0.01623 0.01929 0.01945 0.02062 0.02099 Eigenvalues --- 0.02172 0.02178 0.02335 0.02528 0.02655 Eigenvalues --- 0.03234 0.03970 0.04821 0.05647 0.06024 Eigenvalues --- 0.06859 0.07051 0.11363 0.14299 0.15519 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19032 0.19356 0.22148 0.22317 Eigenvalues --- 0.23083 0.23174 0.24098 0.24991 0.24992 Eigenvalues --- 0.28088 0.31392 0.33616 0.33670 0.33878 Eigenvalues --- 0.34168 0.34194 0.34696 0.34779 0.35069 Eigenvalues --- 0.35223 0.37609 0.38958 0.43387 0.44177 Eigenvalues --- 0.46284 0.48029 0.70132 0.79506 0.82759 Eigenvectors required to have negative eigenvalues: D41 D24 D23 D21 D45 1 0.58468 -0.56139 -0.48716 0.11009 -0.10575 D49 D43 D22 D47 D50 1 -0.10323 -0.10260 0.10231 -0.10145 -0.09756 RFO step: Lambda0=4.107576251D-03 Lambda=-1.41161017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01573244 RMS(Int)= 0.00016253 Iteration 2 RMS(Cart)= 0.00026902 RMS(Int)= 0.00007945 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85271 0.00000 0.00000 0.00000 0.00000 2.85271 R2 2.07048 -0.00000 0.00000 -0.00000 -0.00000 2.07048 R3 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 R4 2.07982 0.00000 0.00000 0.00000 0.00000 2.07983 R5 2.65601 0.00001 0.00000 0.00009 0.00010 2.65611 R6 2.64204 0.00000 0.00000 0.00013 0.00017 2.64221 R7 2.61477 -0.00000 0.00000 -0.00006 -0.00008 2.61469 R8 2.06034 0.00000 0.00000 0.00000 0.00000 2.06035 R9 2.71283 0.00003 0.00000 -0.00028 -0.00037 2.71246 R10 2.05211 0.00007 0.00000 0.00019 0.00010 2.05221 R11 2.42277 -0.00004 0.00000 -0.00016 -0.00013 2.42265 R12 2.71002 -0.00000 0.00000 -0.00008 -0.00009 2.70993 R13 4.42312 0.00056 0.00000 0.01098 0.01105 4.43417 R14 4.57081 0.00021 0.00000 0.00598 0.00598 4.57679 R15 4.34605 0.00023 0.00000 0.00652 0.00654 4.35259 R16 2.62556 0.00000 0.00000 0.00006 0.00008 2.62564 R17 2.05314 -0.00000 0.00000 -0.00000 -0.00000 2.05314 R18 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R19 4.60333 0.00006 0.00000 0.00420 0.00412 4.60745 R20 2.03088 -0.00004 0.00000 0.00010 0.00010 2.03098 R21 2.02907 0.00001 0.00000 0.00033 0.00035 2.02941 R22 2.90360 -0.00003 0.00000 0.00018 0.00025 2.90385 R23 4.58678 -0.00929 0.00000 -0.15062 -0.15062 4.43616 R24 2.37327 -0.00000 0.00000 0.00010 0.00013 2.37341 R25 2.36461 -0.00000 0.00000 -0.00001 -0.00001 2.36460 A1 1.93543 -0.00000 0.00000 -0.00001 -0.00001 1.93542 A2 1.95996 0.00000 0.00000 0.00000 0.00000 1.95996 A3 1.97097 0.00000 0.00000 0.00000 0.00000 1.97098 A4 1.86952 0.00000 0.00000 0.00001 0.00001 1.86953 A5 1.86477 0.00000 0.00000 0.00000 0.00000 1.86477 A6 1.85700 -0.00000 0.00000 -0.00000 -0.00000 1.85700 A7 2.12331 -0.00000 0.00000 -0.00005 -0.00005 2.12326 A8 2.12811 -0.00000 0.00000 -0.00003 -0.00004 2.12807 A9 2.03151 0.00001 0.00000 0.00014 0.00015 2.03166 A10 2.14448 0.00001 0.00000 -0.00028 -0.00034 2.14414 A11 2.07326 -0.00000 0.00000 0.00014 0.00017 2.07343 A12 2.06544 -0.00000 0.00000 0.00015 0.00017 2.06562 A13 2.12156 -0.00002 0.00000 0.00007 0.00013 2.12169 A14 2.11384 -0.00001 0.00000 0.00173 0.00196 2.11579 A15 2.04775 0.00004 0.00000 -0.00169 -0.00204 2.04570 A16 2.15328 -0.00007 0.00000 -0.00183 -0.00203 2.15125 A17 2.00379 0.00002 0.00000 0.00037 0.00038 2.00418 A18 2.12612 0.00004 0.00000 0.00146 0.00164 2.12776 A19 2.20256 -0.00004 0.00000 -0.00031 -0.00035 2.20221 A20 1.83431 -0.00001 0.00000 -0.00054 -0.00058 1.83373 A21 2.63810 -0.00008 0.00000 -0.00191 -0.00196 2.63614 A22 0.80415 -0.00007 0.00000 -0.00146 -0.00146 0.80269 A23 2.13260 -0.00001 0.00000 -0.00039 -0.00044 2.13216 A24 2.04886 0.00001 0.00000 0.00020 0.00022 2.04908 A25 2.10172 0.00001 0.00000 0.00020 0.00022 2.10194 A26 2.13241 -0.00000 0.00000 0.00007 0.00008 2.13249 A27 2.07589 -0.00000 0.00000 -0.00004 -0.00004 2.07585 A28 2.07488 0.00000 0.00000 -0.00004 -0.00004 2.07484 A29 2.71278 0.00009 0.00000 -0.00078 -0.00132 2.71146 A30 1.81465 0.00004 0.00000 -0.00193 -0.00187 1.81278 A31 2.64282 -0.00007 0.00000 0.00038 0.00035 2.64317 A32 2.07441 -0.00011 0.00000 -0.00144 -0.00146 2.07295 A33 2.09568 0.00002 0.00000 0.00032 0.00031 2.09599 A34 1.52660 0.00010 0.00000 0.00168 0.00169 1.52829 A35 2.09300 0.00004 0.00000 -0.00006 -0.00003 2.09297 A36 1.54693 0.00009 0.00000 0.00200 0.00200 1.54893 A37 1.82271 0.00002 0.00000 0.00159 0.00156 1.82427 A38 2.00449 -0.00003 0.00000 0.00025 0.00018 2.00467 A39 2.01645 0.00002 0.00000 -0.00031 -0.00033 2.01611 A40 2.26192 0.00001 0.00000 -0.00034 -0.00037 2.26155 A41 1.79670 -0.00000 0.00000 0.00009 -0.00026 1.79644 D1 -2.97120 0.00000 0.00000 0.00156 0.00156 -2.96965 D2 0.19554 -0.00000 0.00000 -0.00156 -0.00156 0.19398 D3 -0.88027 0.00000 0.00000 0.00156 0.00156 -0.87871 D4 2.28648 -0.00000 0.00000 -0.00156 -0.00156 2.28492 D5 1.21964 0.00000 0.00000 0.00156 0.00156 1.22120 D6 -1.89679 -0.00000 0.00000 -0.00156 -0.00156 -1.89835 D7 -3.11564 0.00000 0.00000 -0.00008 -0.00008 -3.11572 D8 0.02244 0.00001 0.00000 0.00296 0.00297 0.02541 D9 0.00212 0.00000 0.00000 0.00287 0.00287 0.00500 D10 3.14020 0.00001 0.00000 0.00591 0.00592 -3.13707 D11 3.11987 -0.00000 0.00000 0.00082 0.00082 3.12069 D12 -0.02667 0.00000 0.00000 0.00102 0.00102 -0.02565 D13 0.00218 -0.00000 0.00000 -0.00214 -0.00214 0.00004 D14 3.13883 -0.00000 0.00000 -0.00194 -0.00194 3.13689 D15 -0.00243 0.00000 0.00000 0.00056 0.00056 -0.00187 D16 3.12879 0.00003 0.00000 0.01303 0.01305 -3.14134 D17 -3.14052 -0.00000 0.00000 -0.00247 -0.00247 3.14019 D18 -0.00930 0.00002 0.00000 0.01000 0.01002 0.00072 D19 3.14070 -0.00001 0.00000 -0.00567 -0.00568 3.13502 D20 -0.00143 -0.00001 0.00000 -0.00448 -0.00449 -0.00592 D21 0.00910 -0.00004 0.00000 -0.01771 -0.01771 -0.00861 D22 -3.13303 -0.00004 0.00000 -0.01652 -0.01652 3.13363 D23 -2.98891 -0.00003 0.00000 0.07348 0.07346 -2.91545 D24 0.14273 -0.00001 0.00000 0.08545 0.08544 0.22817 D25 0.46207 -0.00000 0.00000 -0.00509 -0.00508 0.45699 D26 0.76044 -0.00004 0.00000 -0.00698 -0.00699 0.75345 D27 0.72692 -0.00005 0.00000 -0.00294 -0.00298 0.72394 D28 -2.67895 -0.00000 0.00000 -0.00635 -0.00635 -2.68530 D29 -2.38058 -0.00004 0.00000 -0.00825 -0.00826 -2.38884 D30 -2.41410 -0.00005 0.00000 -0.00421 -0.00425 -2.41835 D31 0.00567 0.00001 0.00000 0.00521 0.00522 0.01089 D32 -3.13487 0.00000 0.00000 0.00171 0.00171 -3.13315 D33 -3.13645 0.00001 0.00000 0.00638 0.00639 -3.13006 D34 0.00620 0.00000 0.00000 0.00288 0.00288 0.00908 D35 -1.37234 -0.00001 0.00000 -0.00379 -0.00378 -1.37612 D36 1.88119 -0.00003 0.00000 -0.00443 -0.00445 1.87675 D37 -0.00629 -0.00000 0.00000 -0.00202 -0.00203 -0.00831 D38 3.14025 -0.00001 0.00000 -0.00222 -0.00222 3.13803 D39 3.13422 0.00000 0.00000 0.00158 0.00158 3.13580 D40 -0.00243 0.00000 0.00000 0.00138 0.00139 -0.00104 D41 -0.08010 0.00001 0.00000 -0.08928 -0.08925 -0.16935 D42 1.51194 -0.00004 0.00000 -0.00089 -0.00092 1.51102 D43 -1.60489 -0.00001 0.00000 0.01415 0.01414 -1.59075 D44 -0.01758 0.00011 0.00000 0.00252 0.00249 -0.01509 D45 -3.13441 0.00013 0.00000 0.01755 0.01755 -3.11686 D46 2.90755 -0.00017 0.00000 -0.00390 -0.00392 2.90363 D47 -0.20928 -0.00014 0.00000 0.01114 0.01114 -0.19814 D48 -1.68485 -0.00003 0.00000 -0.00055 -0.00058 -1.68543 D49 1.48150 -0.00001 0.00000 0.01448 0.01448 1.49598 D50 -0.90372 0.00002 0.00000 0.01498 0.01501 -0.88871 D51 2.20888 -0.00002 0.00000 -0.00262 -0.00262 2.20625 Item Value Threshold Converged? Maximum Force 0.009285 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.096675 0.001800 NO RMS Displacement 0.015758 0.001200 NO Predicted change in Energy=-6.733584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002049 -0.006352 0.002528 2 6 0 0.000667 -0.001164 1.512107 3 6 0 1.196422 0.008693 2.250789 4 6 0 1.224428 -0.016450 3.633913 5 6 0 0.017059 -0.052376 4.409327 6 8 0 0.005231 -0.083396 5.690906 7 6 0 -1.193058 -0.052000 3.639870 8 6 0 -1.186193 -0.032030 2.250600 9 1 0 -2.138837 -0.036201 1.718850 10 1 0 -2.132491 -0.070448 4.185352 11 1 0 2.164103 -0.007800 4.178242 12 1 0 2.145081 0.036921 1.714150 13 1 0 -1.007171 0.161271 -0.389678 14 1 0 0.646064 0.778489 -0.416274 15 1 0 0.355446 -0.958004 -0.422655 16 6 0 1.679955 0.742413 7.111898 17 1 0 1.681998 1.524771 6.375018 18 1 0 0.811514 0.617989 7.731278 19 6 0 2.761226 -0.348973 7.079849 20 8 0 3.589880 -0.243859 6.141926 21 8 0 2.661489 -1.232525 7.960260 22 17 0 2.485478 2.324226 8.648075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509588 0.000000 3 C 2.545866 1.405553 0.000000 4 C 3.831614 2.449466 1.383636 0.000000 5 C 4.407065 2.897720 2.460470 1.435374 0.000000 6 O 5.688901 4.179611 3.641678 2.392100 1.282009 7 C 3.828919 2.440275 2.764569 2.417755 1.434032 8 C 2.542913 1.398200 2.382964 2.779369 2.471504 9 H 2.744093 2.149755 3.377710 3.870323 3.447726 10 H 4.696423 3.420731 3.851034 3.402339 2.161263 11 H 4.702241 3.433479 2.156793 1.085983 2.159904 12 H 2.743011 2.154248 1.090290 2.129775 3.435176 13 H 1.095649 2.158450 3.442552 4.604443 4.911735 14 H 1.098237 2.177854 2.829965 4.167787 4.936842 15 H 1.100596 2.187399 2.964633 4.254103 4.927750 16 C 7.342967 5.893266 4.939892 3.588838 3.271208 17 H 6.765737 5.366867 4.420808 3.177797 3.020489 18 H 7.796064 6.302294 5.527671 4.166702 3.480790 19 C 7.603875 6.224260 5.088846 3.787716 3.840587 20 O 7.114854 5.863154 4.575300 3.455026 3.975375 21 O 8.479483 7.083425 6.023712 4.718185 4.582018 22 Cl 9.292174 7.905932 6.924494 5.675459 5.450532 6 7 8 9 10 6 O 0.000000 7 C 2.375633 0.000000 8 C 3.641131 1.389430 0.000000 9 H 4.514031 2.141276 1.091011 0.000000 10 H 2.614712 1.086474 2.154117 2.466747 0.000000 11 H 2.637157 3.400342 3.865343 4.956279 4.297057 12 H 4.517524 3.854799 3.374896 4.284545 4.941254 13 H 6.169143 4.039467 2.653391 2.401157 4.717090 14 H 6.200900 4.530385 3.335615 3.602520 5.442060 15 H 6.185727 4.441038 3.221859 3.414266 5.311432 16 C 2.346461 4.576054 5.696208 6.653899 4.874440 17 H 2.421932 4.270034 5.259370 6.222163 4.678642 18 H 2.303291 4.605085 5.869513 6.729176 4.659904 19 C 3.097612 5.249572 6.245335 7.269714 5.692465 20 O 3.616472 5.401258 6.164265 7.240505 6.050106 21 O 3.677795 5.909056 6.988996 7.964265 6.211490 22 Cl 4.548968 6.652833 7.743436 8.658525 6.853904 11 12 13 14 15 11 H 0.000000 12 H 2.464571 0.000000 13 H 5.563403 3.791866 0.000000 14 H 4.902272 2.708447 1.764893 0.000000 15 H 5.034122 2.959494 1.763686 1.760655 0.000000 16 C 3.066522 5.463492 7.989494 7.598921 7.836787 17 H 2.721585 4.914452 7.406205 6.910264 7.357464 18 H 3.852943 6.190466 8.334634 8.150812 8.317353 19 C 2.981992 5.414728 8.381825 7.870002 7.902295 20 O 2.438158 4.665992 7.997428 7.260939 7.352910 21 O 4.006371 6.394690 9.226223 8.847171 8.698647 22 Cl 5.051834 7.309374 9.927635 9.377375 9.878674 16 17 18 19 20 16 C 0.000000 17 H 1.074746 0.000000 18 H 1.073919 1.849171 0.000000 19 C 1.536651 2.274299 2.271728 0.000000 20 O 2.358260 2.611972 3.314836 1.255952 0.000000 21 O 2.362945 3.327924 2.626641 1.251294 2.268416 22 Cl 2.347517 2.539979 2.560062 3.111488 3.754403 21 22 21 O 0.000000 22 Cl 3.626920 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.056314 0.608467 -0.793067 2 6 0 3.683350 0.164743 -0.349293 3 6 0 2.543317 0.954582 -0.577461 4 6 0 1.278226 0.586180 -0.155238 5 6 0 1.049667 -0.643293 0.549357 6 8 0 -0.106686 -1.013076 0.961248 7 6 0 2.221823 -1.440882 0.764641 8 6 0 3.479631 -1.038920 0.332366 9 1 0 4.335746 -1.686378 0.527733 10 1 0 2.095233 -2.384915 1.287330 11 1 0 0.415092 1.217008 -0.346067 12 1 0 2.656861 1.899431 -1.109534 13 1 0 5.782965 -0.204662 -0.687023 14 1 0 5.073051 0.921690 -1.845557 15 1 0 5.441568 1.458539 -0.209740 16 6 0 -2.171317 -0.384467 0.040362 17 1 0 -1.614314 -0.519445 -0.868818 18 1 0 -2.377616 -1.242478 0.652375 19 6 0 -2.407708 1.028364 0.596530 20 8 0 -1.893430 1.954352 -0.078363 21 8 0 -3.042564 1.084471 1.673353 22 17 0 -4.109821 -0.863142 -1.194105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3830104 0.2554498 0.2463183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 789.2979645092 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.22D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999916 -0.012860 0.001294 -0.001114 Ang= -1.49 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.46054160 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006496 -0.000070952 0.000138580 2 6 -0.000110487 0.000057868 -0.000231741 3 6 0.000153077 0.000132637 0.000259202 4 6 0.000341910 0.000973881 -0.000419721 5 6 -0.000574576 -0.000641396 0.002274053 6 8 -0.001791953 -0.000609397 -0.003088741 7 6 -0.000198204 -0.000162027 -0.000631683 8 6 -0.000082267 0.000023616 0.000124433 9 1 -0.000056287 0.000004632 -0.000082070 10 1 -0.000030746 0.000018535 0.000026968 11 1 0.000113819 -0.000785679 -0.000243624 12 1 0.000048021 -0.000048883 -0.000068492 13 1 -0.000035139 0.000006041 -0.000016392 14 1 0.000048851 0.000046580 -0.000062335 15 1 0.000023154 -0.000047699 -0.000090021 16 6 0.005798441 0.010792264 0.010648440 17 1 -0.001069352 -0.001870745 -0.001482331 18 1 -0.000587703 -0.001426839 -0.001842409 19 6 -0.001943802 -0.001920496 -0.002308290 20 8 0.000848619 0.000446749 0.000772563 21 8 0.000929440 0.000335345 0.000781542 22 17 -0.001818320 -0.005254035 -0.004457931 ------------------------------------------------------------------- Cartesian Forces: Max 0.010792264 RMS 0.002349988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007081153 RMS 0.000827296 Search for a saddle point. Step number 2 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00391 0.00639 0.00840 0.01445 0.01480 Eigenvalues --- 0.01623 0.01929 0.01942 0.02061 0.02097 Eigenvalues --- 0.02157 0.02172 0.02179 0.02347 0.02579 Eigenvalues --- 0.02661 0.03253 0.04407 0.04941 0.05771 Eigenvalues --- 0.06859 0.07051 0.11363 0.14294 0.15519 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19028 0.19335 0.22143 0.22281 Eigenvalues --- 0.23033 0.23140 0.24087 0.24982 0.24991 Eigenvalues --- 0.28078 0.31392 0.33616 0.33664 0.33878 Eigenvalues --- 0.34168 0.34188 0.34696 0.34779 0.35065 Eigenvalues --- 0.35223 0.37587 0.38956 0.43385 0.44172 Eigenvalues --- 0.46284 0.48029 0.70089 0.79504 0.82758 Eigenvectors required to have negative eigenvalues: R23 D24 D41 D23 R13 1 0.55668 -0.38273 0.37836 -0.32842 -0.24120 D47 D44 D51 A34 D46 1 0.22912 -0.19605 -0.14310 -0.12408 0.11804 RFO step: Lambda0=4.486044537D-03 Lambda=-1.54324420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.03649062 RMS(Int)= 0.02426941 Iteration 2 RMS(Cart)= 0.01906304 RMS(Int)= 0.00165948 Iteration 3 RMS(Cart)= 0.00076420 RMS(Int)= 0.00160387 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00160387 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00160387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85271 0.00003 0.00000 -0.00018 -0.00018 2.85252 R2 2.07048 0.00004 0.00000 -0.00022 -0.00022 2.07026 R3 2.07537 0.00009 0.00000 -0.00048 -0.00048 2.07489 R4 2.07983 0.00008 0.00000 -0.00048 -0.00048 2.07935 R5 2.65611 0.00023 0.00000 -0.00128 -0.00100 2.65511 R6 2.64221 0.00012 0.00000 -0.00121 -0.00051 2.64171 R7 2.61469 -0.00002 0.00000 0.00045 0.00006 2.61476 R8 2.06035 0.00007 0.00000 -0.00041 -0.00041 2.05994 R9 2.71246 0.00085 0.00000 -0.00247 -0.00421 2.70825 R10 2.05221 0.00031 0.00000 -0.00114 -0.00279 2.04942 R11 2.42265 -0.00123 0.00000 0.00322 0.00373 2.42638 R12 2.70993 0.00059 0.00000 -0.00248 -0.00275 2.70717 R13 4.43417 0.00259 0.00000 -0.12195 -0.12075 4.31342 R14 4.57679 -0.00007 0.00000 0.02070 0.02011 4.59690 R15 4.35259 0.00021 0.00000 -0.00669 -0.00650 4.34609 R16 2.62564 0.00005 0.00000 -0.00059 -0.00019 2.62545 R17 2.05314 0.00004 0.00000 -0.00022 -0.00022 2.05292 R18 2.06171 0.00009 0.00000 -0.00049 -0.00049 2.06122 R19 4.60745 0.00033 0.00000 -0.04482 -0.04617 4.56128 R20 2.03098 -0.00024 0.00000 0.00081 0.00123 2.03221 R21 2.02941 -0.00030 0.00000 0.00026 0.00101 2.03042 R22 2.90385 0.00066 0.00000 -0.00532 -0.00395 2.89990 R23 4.43616 -0.00708 0.00000 0.24165 0.24165 4.67781 R24 2.37341 0.00002 0.00000 -0.00050 0.00011 2.37352 R25 2.36460 0.00024 0.00000 -0.00055 -0.00055 2.36406 A1 1.93542 -0.00002 0.00000 0.00031 0.00031 1.93573 A2 1.95996 0.00003 0.00000 -0.00035 -0.00035 1.95961 A3 1.97098 0.00008 0.00000 -0.00109 -0.00109 1.96988 A4 1.86953 -0.00001 0.00000 0.00032 0.00032 1.86985 A5 1.86477 -0.00003 0.00000 0.00037 0.00037 1.86514 A6 1.85700 -0.00005 0.00000 0.00055 0.00055 1.85755 A7 2.12326 -0.00002 0.00000 0.00008 0.00002 2.12328 A8 2.12807 -0.00001 0.00000 0.00001 -0.00005 2.12801 A9 2.03166 0.00002 0.00000 -0.00032 -0.00027 2.03139 A10 2.14414 0.00010 0.00000 0.00087 -0.00021 2.14392 A11 2.07343 -0.00009 0.00000 0.00001 0.00053 2.07395 A12 2.06562 -0.00001 0.00000 -0.00088 -0.00037 2.06525 A13 2.12169 0.00001 0.00000 -0.00133 -0.00027 2.12142 A14 2.11579 -0.00019 0.00000 -0.00601 -0.00180 2.11400 A15 2.04570 0.00018 0.00000 0.00744 0.00092 2.04662 A16 2.15125 -0.00030 0.00000 0.00955 0.00574 2.15699 A17 2.00418 -0.00030 0.00000 0.00103 0.00137 2.00555 A18 2.12776 0.00060 0.00000 -0.01057 -0.00713 2.12063 A19 2.20221 0.00005 0.00000 -0.00139 -0.00233 2.19988 A20 1.83373 -0.00001 0.00000 0.00178 0.00146 1.83519 A21 2.63614 -0.00014 0.00000 0.00492 0.00372 2.63986 A22 0.80269 -0.00013 0.00000 0.00315 0.00228 0.80498 A23 2.13216 0.00012 0.00000 0.00055 -0.00038 2.13178 A24 2.04908 -0.00007 0.00000 -0.00016 0.00025 2.04932 A25 2.10194 -0.00005 0.00000 -0.00036 0.00005 2.10199 A26 2.13249 0.00005 0.00000 -0.00055 -0.00042 2.13207 A27 2.07585 -0.00007 0.00000 0.00083 0.00076 2.07661 A28 2.07484 0.00002 0.00000 -0.00029 -0.00036 2.07448 A29 2.71146 0.00028 0.00000 0.00621 -0.00387 2.70759 A30 1.81278 -0.00022 0.00000 0.02341 0.02446 1.83723 A31 2.64317 0.00101 0.00000 -0.00594 -0.00666 2.63651 A32 2.07295 -0.00002 0.00000 0.01832 0.01388 2.08683 A33 2.09599 -0.00040 0.00000 0.00988 0.00560 2.10158 A34 1.52829 0.00181 0.00000 -0.06342 -0.06285 1.46544 A35 2.09297 -0.00015 0.00000 0.00374 0.00051 2.09347 A36 1.54893 0.00161 0.00000 -0.06074 -0.06047 1.48847 A37 1.82427 -0.00078 0.00000 -0.01854 -0.01895 1.80532 A38 2.00467 0.00004 0.00000 -0.00010 -0.00123 2.00345 A39 2.01611 0.00036 0.00000 -0.00418 -0.00503 2.01108 A40 2.26155 -0.00038 0.00000 0.00116 0.00020 2.26176 A41 1.79644 -0.00027 0.00000 0.00979 0.00408 1.80052 D1 -2.96965 -0.00000 0.00000 -0.00729 -0.00727 -2.97692 D2 0.19398 0.00001 0.00000 0.00590 0.00587 0.19986 D3 -0.87871 -0.00001 0.00000 -0.00691 -0.00688 -0.88559 D4 2.28492 0.00000 0.00000 0.00628 0.00626 2.29118 D5 1.22120 -0.00000 0.00000 -0.00724 -0.00721 1.21399 D6 -1.89835 0.00001 0.00000 0.00595 0.00593 -1.89242 D7 -3.11572 0.00003 0.00000 -0.00273 -0.00272 -3.11844 D8 0.02541 -0.00001 0.00000 -0.01392 -0.01386 0.01155 D9 0.00500 0.00001 0.00000 -0.01522 -0.01517 -0.01017 D10 -3.13707 -0.00002 0.00000 -0.02642 -0.02631 3.11981 D11 3.12069 -0.00004 0.00000 0.00116 0.00117 3.12186 D12 -0.02565 -0.00002 0.00000 -0.00237 -0.00237 -0.02802 D13 0.00004 -0.00003 0.00000 0.01369 0.01365 0.01370 D14 3.13689 -0.00001 0.00000 0.01016 0.01012 -3.13618 D15 -0.00187 0.00002 0.00000 -0.00544 -0.00542 -0.00729 D16 -3.14134 -0.00003 0.00000 -0.06076 -0.06048 3.08136 D17 3.14019 0.00006 0.00000 0.00571 0.00567 -3.13733 D18 0.00072 0.00001 0.00000 -0.04961 -0.04939 -0.04867 D19 3.13502 0.00001 0.00000 0.03270 0.03271 -3.11546 D20 -0.00592 -0.00004 0.00000 0.02624 0.02616 0.02024 D21 -0.00861 0.00006 0.00000 0.08587 0.08573 0.07712 D22 3.13363 0.00001 0.00000 0.07942 0.07918 -3.07037 D23 -2.91545 -0.00014 0.00000 -0.31819 -0.31799 3.04974 D24 0.22817 -0.00019 0.00000 -0.37118 -0.37077 -0.14260 D25 0.45699 0.00007 0.00000 0.02227 0.02289 0.47988 D26 0.75345 -0.00029 0.00000 0.03338 0.03282 0.78627 D27 0.72394 -0.00028 0.00000 0.03257 0.03167 0.75561 D28 -2.68530 0.00012 0.00000 0.02918 0.02986 -2.65544 D29 -2.38884 -0.00023 0.00000 0.04028 0.03979 -2.34905 D30 -2.41835 -0.00022 0.00000 0.03948 0.03863 -2.37971 D31 0.01089 0.00003 0.00000 -0.02781 -0.02772 -0.01683 D32 -3.13315 0.00003 0.00000 -0.01087 -0.01084 3.13919 D33 -3.13006 -0.00002 0.00000 -0.03418 -0.03412 3.11900 D34 0.00908 -0.00002 0.00000 -0.01724 -0.01725 -0.00816 D35 -1.37612 -0.00010 0.00000 0.00257 0.00217 -1.37395 D36 1.87675 -0.00000 0.00000 0.02250 0.02207 1.89882 D37 -0.00831 0.00001 0.00000 0.00844 0.00839 0.00008 D38 3.13803 -0.00001 0.00000 0.01197 0.01191 -3.13324 D39 3.13580 0.00000 0.00000 -0.00899 -0.00899 3.12682 D40 -0.00104 -0.00002 0.00000 -0.00547 -0.00546 -0.00650 D41 -0.16935 0.00016 0.00000 0.36503 0.36533 0.19598 D42 1.51102 0.00015 0.00000 -0.01127 -0.01152 1.49950 D43 -1.59075 -0.00056 0.00000 0.06235 0.06235 -1.52840 D44 -0.01509 0.00178 0.00000 -0.10555 -0.10645 -0.12155 D45 -3.11686 0.00107 0.00000 -0.03194 -0.03258 3.13374 D46 2.90363 -0.00119 0.00000 0.06163 0.06147 2.96510 D47 -0.19814 -0.00190 0.00000 0.13525 0.13534 -0.06280 D48 -1.68543 0.00022 0.00000 -0.02140 -0.02177 -1.70721 D49 1.49598 -0.00050 0.00000 0.05222 0.05209 1.54808 D50 -0.88871 -0.00029 0.00000 -0.02949 -0.02941 -0.91811 D51 2.20625 0.00057 0.00000 -0.11585 -0.11634 2.08991 Item Value Threshold Converged? Maximum Force 0.007081 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.273540 0.001800 NO RMS Displacement 0.044345 0.001200 NO Predicted change in Energy= 2.512647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002491 0.028037 0.008886 2 6 0 0.004882 0.004762 1.518179 3 6 0 1.204309 -0.025541 2.249310 4 6 0 1.239360 -0.074236 3.631678 5 6 0 0.037500 -0.088117 4.412219 6 8 0 0.024472 -0.104860 5.696027 7 6 0 -1.176267 -0.074320 3.651395 8 6 0 -1.177740 -0.029588 2.262786 9 1 0 -2.133590 -0.013126 1.737605 10 1 0 -2.112328 -0.086430 4.202592 11 1 0 2.179761 -0.152551 4.166160 12 1 0 2.150297 -0.021252 1.707691 13 1 0 -1.011136 0.217775 -0.374294 14 1 0 0.650875 0.810784 -0.398526 15 1 0 0.334387 -0.920762 -0.435014 16 6 0 1.645248 0.734475 7.066681 17 1 0 1.671639 1.553395 6.370150 18 1 0 0.806692 0.629651 7.730221 19 6 0 2.759621 -0.320539 7.067858 20 8 0 3.585416 -0.215320 6.127348 21 8 0 2.636815 -1.224826 7.923544 22 17 0 2.452622 2.425785 8.683835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509491 0.000000 3 C 2.545337 1.405026 0.000000 4 C 3.831094 2.448889 1.383670 0.000000 5 C 4.405046 2.895714 2.458360 1.433145 0.000000 6 O 5.688758 4.179332 3.643922 2.395501 1.283983 7 C 3.828328 2.439667 2.763216 2.415707 1.432575 8 C 2.542557 1.397932 2.382091 2.778171 2.469877 9 H 2.744402 2.149774 3.376917 3.868855 3.445695 10 H 4.695923 3.420083 3.849559 3.399986 2.160024 11 H 4.698699 3.430255 2.154519 1.084508 2.157308 12 H 2.742784 2.153926 1.090074 2.129399 3.432616 13 H 1.095533 2.158500 3.442485 4.604109 4.909574 14 H 1.097982 2.177323 2.831390 4.167988 4.932294 15 H 1.100343 2.186351 2.960369 4.251302 4.927181 16 C 7.281935 5.831738 4.896848 3.552183 3.210558 17 H 6.752415 5.358915 4.437653 3.214852 3.032897 18 H 7.786895 6.294668 5.534235 4.180994 3.480802 19 C 7.588140 6.204301 5.071925 3.765527 3.810038 20 O 7.097033 5.840642 4.554653 3.428155 3.942786 21 O 8.436671 7.033325 5.973884 4.657987 4.514194 22 Cl 9.329069 7.949806 6.997885 5.765969 5.513549 6 7 8 9 10 6 O 0.000000 7 C 2.371334 0.000000 8 C 3.638423 1.389330 0.000000 9 H 4.509407 2.140748 1.090750 0.000000 10 H 2.607029 1.086359 2.153958 2.466169 0.000000 11 H 2.643489 3.396178 3.861446 4.952001 4.292753 12 H 4.520281 3.853158 3.374022 4.283998 4.939509 13 H 6.166472 4.039648 2.653891 2.402776 4.717314 14 H 6.194704 4.530311 3.336561 3.604875 5.441560 15 H 6.192851 4.438161 3.218516 3.411009 5.309418 16 C 2.282563 4.503252 5.624097 6.575529 4.795443 17 H 2.432573 4.260476 5.243590 6.196307 4.658942 18 H 2.299852 4.589610 5.853666 6.705957 4.634394 19 C 3.067488 5.217668 6.219018 7.242211 5.656894 20 O 3.588671 5.368784 6.136529 7.212333 6.015445 21 O 3.611162 5.840763 6.929906 7.905113 6.139689 22 Cl 4.607285 6.689157 7.774205 8.673623 6.872520 11 12 13 14 15 11 H 0.000000 12 H 2.462149 0.000000 13 H 5.561896 3.792948 0.000000 14 H 4.909365 2.716008 1.764802 0.000000 15 H 5.016608 2.949209 1.763629 1.760610 0.000000 16 C 3.079861 5.435529 7.917795 7.531529 7.793177 17 H 2.833022 4.944406 7.380290 6.885377 7.363420 18 H 3.898677 6.204822 8.316087 8.132258 8.324537 19 C 2.963833 5.402984 8.360265 7.840510 7.907915 20 O 2.413724 4.650871 7.974159 7.228517 7.357407 21 O 3.934032 6.349970 9.178386 8.794573 8.675202 22 Cl 5.208806 7.399053 9.945986 9.399139 9.941816 16 17 18 19 20 16 C 0.000000 17 H 1.075399 0.000000 18 H 1.074453 1.857748 0.000000 19 C 1.534563 2.276430 2.270577 0.000000 20 O 2.355570 2.617222 3.317301 1.256012 0.000000 21 O 2.357176 3.326125 2.612625 1.251006 2.268318 22 Cl 2.475392 2.593094 2.616212 3.201238 3.846334 21 22 21 O 0.000000 22 Cl 3.733487 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.048166 0.496274 -0.879272 2 6 0 3.675549 0.115077 -0.380100 3 6 0 2.553318 0.926790 -0.616352 4 6 0 1.289471 0.614666 -0.147512 5 6 0 1.043926 -0.576530 0.610555 6 8 0 -0.116669 -0.918229 1.040525 7 6 0 2.201245 -1.383989 0.857319 8 6 0 3.458460 -1.040529 0.375983 9 1 0 4.301681 -1.698754 0.589182 10 1 0 2.061818 -2.296105 1.430714 11 1 0 0.453289 1.288555 -0.298613 12 1 0 2.681417 1.848469 -1.184120 13 1 0 5.755720 -0.329535 -0.746612 14 1 0 5.046487 0.752458 -1.946947 15 1 0 5.469035 1.365164 -0.351394 16 6 0 -2.117364 -0.361873 0.093012 17 1 0 -1.620246 -0.564740 -0.838761 18 1 0 -2.382218 -1.176939 0.741062 19 6 0 -2.384315 1.084023 0.532338 20 8 0 -1.862582 1.961563 -0.199294 21 8 0 -2.975958 1.207868 1.627617 22 17 0 -4.160944 -0.967156 -1.165948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3515477 0.2551353 0.2460173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 787.5671132393 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.19D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999437 0.033421 -0.001618 0.002427 Ang= 3.85 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45768805 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006724 0.000069606 -0.000070679 2 6 0.000002280 -0.000109330 0.000162613 3 6 -0.000147794 -0.000339611 -0.000229998 4 6 -0.000134742 -0.003207127 -0.000033278 5 6 -0.000200421 0.001706331 -0.001075963 6 8 0.001295238 -0.000557218 0.001941706 7 6 -0.000106337 0.000636106 0.000267415 8 6 -0.000026985 0.000180049 -0.000046342 9 1 -0.000034500 -0.000047849 -0.000047236 10 1 -0.000005224 -0.000084790 -0.000032271 11 1 0.000984838 0.002736212 0.000598467 12 1 0.000026131 0.000053757 -0.000016220 13 1 -0.000011176 -0.000003758 -0.000001249 14 1 -0.000011515 0.000015695 0.000003559 15 1 0.000023159 -0.000040452 -0.000038243 16 6 0.003972924 0.008453065 0.008376645 17 1 -0.001437756 -0.001810694 -0.001276790 18 1 -0.000356788 -0.000689701 -0.002105782 19 6 -0.009488562 -0.007828362 -0.009502666 20 8 0.003578412 0.002314584 0.002492041 21 8 0.003467438 0.001850862 0.003667710 22 17 -0.001381895 -0.003297375 -0.003033440 ------------------------------------------------------------------- Cartesian Forces: Max 0.009502666 RMS 0.002796277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685363 RMS 0.000856046 Search for a saddle point. Step number 3 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00382 0.00639 0.00860 0.01472 0.01616 Eigenvalues --- 0.01686 0.01925 0.01929 0.02043 0.02097 Eigenvalues --- 0.02135 0.02174 0.02181 0.02354 0.02636 Eigenvalues --- 0.02688 0.03362 0.04344 0.04928 0.05785 Eigenvalues --- 0.06859 0.07051 0.11344 0.14281 0.15501 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19002 0.19117 0.21987 0.22164 Eigenvalues --- 0.22983 0.23082 0.24059 0.24857 0.24990 Eigenvalues --- 0.28061 0.31392 0.33616 0.33642 0.33878 Eigenvalues --- 0.34143 0.34168 0.34696 0.34779 0.35025 Eigenvalues --- 0.35223 0.37562 0.38953 0.43383 0.44168 Eigenvalues --- 0.46283 0.48029 0.70083 0.79498 0.82760 Eigenvectors required to have negative eigenvalues: D41 R23 D24 D23 R13 1 -0.49208 -0.44948 0.40477 0.37579 0.26097 D46 D45 A34 D47 R19 1 -0.18785 0.17498 0.11520 -0.11267 0.11123 RFO step: Lambda0=1.071506544D-03 Lambda=-2.99848226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03723643 RMS(Int)= 0.01013978 Iteration 2 RMS(Cart)= 0.01145981 RMS(Int)= 0.00149771 Iteration 3 RMS(Cart)= 0.00016583 RMS(Int)= 0.00149010 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00149010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85252 0.00011 0.00000 0.00032 0.00032 2.85284 R2 2.07026 0.00001 0.00000 -0.00013 -0.00013 2.07012 R3 2.07489 0.00000 0.00000 -0.00036 -0.00036 2.07453 R4 2.07935 0.00006 0.00000 -0.00014 -0.00014 2.07921 R5 2.65511 0.00005 0.00000 -0.00061 -0.00046 2.65465 R6 2.64171 0.00002 0.00000 -0.00024 0.00017 2.64188 R7 2.61476 0.00023 0.00000 0.00061 0.00037 2.61512 R8 2.05994 0.00003 0.00000 -0.00020 -0.00020 2.05975 R9 2.70825 0.00043 0.00000 0.00160 0.00083 2.70909 R10 2.04942 0.00060 0.00000 0.00162 0.00078 2.05020 R11 2.42638 0.00100 0.00000 0.00624 0.00666 2.43303 R12 2.70717 0.00000 0.00000 -0.00210 -0.00224 2.70493 R13 4.31342 -0.00014 0.00000 -0.11329 -0.11314 4.20028 R14 4.59690 -0.00104 0.00000 -0.05856 -0.05854 4.53836 R15 4.34609 -0.00073 0.00000 -0.00848 -0.00844 4.33765 R16 2.62545 0.00005 0.00000 0.00007 0.00033 2.62578 R17 2.05292 -0.00001 0.00000 -0.00021 -0.00021 2.05271 R18 2.06122 0.00005 0.00000 -0.00018 -0.00018 2.06104 R19 4.56128 -0.00045 0.00000 -0.06151 -0.06222 4.49906 R20 2.03221 -0.00028 0.00000 -0.00038 -0.00023 2.03198 R21 2.03042 -0.00077 0.00000 -0.00219 -0.00170 2.02872 R22 2.89990 0.00049 0.00000 -0.00354 -0.00266 2.89724 R23 4.67781 -0.00469 0.00000 0.04563 0.04563 4.72345 R24 2.37352 0.00054 0.00000 -0.00089 -0.00083 2.37269 R25 2.36406 0.00083 0.00000 0.00093 0.00093 2.36499 A1 1.93573 -0.00001 0.00000 0.00016 0.00016 1.93589 A2 1.95961 -0.00001 0.00000 -0.00040 -0.00040 1.95922 A3 1.96988 0.00003 0.00000 -0.00059 -0.00059 1.96930 A4 1.86985 -0.00000 0.00000 0.00017 0.00017 1.87002 A5 1.86514 -0.00001 0.00000 0.00028 0.00028 1.86542 A6 1.85755 -0.00000 0.00000 0.00045 0.00045 1.85800 A7 2.12328 -0.00005 0.00000 -0.00018 -0.00021 2.12307 A8 2.12801 -0.00007 0.00000 -0.00032 -0.00035 2.12767 A9 2.03139 0.00012 0.00000 0.00053 0.00059 2.03198 A10 2.14392 0.00005 0.00000 0.00053 -0.00010 2.14382 A11 2.07395 -0.00002 0.00000 0.00011 0.00042 2.07438 A12 2.06525 -0.00002 0.00000 -0.00059 -0.00028 2.06497 A13 2.12142 -0.00030 0.00000 -0.00219 -0.00147 2.11995 A14 2.11400 0.00009 0.00000 -0.00370 -0.00112 2.11287 A15 2.04662 0.00023 0.00000 0.00630 0.00299 2.04961 A16 2.15699 0.00008 0.00000 0.00690 0.00486 2.16185 A17 2.00555 0.00019 0.00000 0.00152 0.00165 2.00719 A18 2.12063 -0.00027 0.00000 -0.00836 -0.00650 2.11413 A19 2.19988 -0.00009 0.00000 -0.00420 -0.00449 2.19540 A20 1.83519 -0.00015 0.00000 -0.00008 -0.00033 1.83486 A21 2.63986 -0.00021 0.00000 0.00624 0.00537 2.64523 A22 0.80498 -0.00005 0.00000 0.00700 0.00676 0.81173 A23 2.13178 -0.00005 0.00000 -0.00021 -0.00066 2.13112 A24 2.04932 0.00005 0.00000 0.00043 0.00065 2.04998 A25 2.10199 -0.00001 0.00000 -0.00021 0.00002 2.10201 A26 2.13207 -0.00002 0.00000 -0.00043 -0.00031 2.13177 A27 2.07661 -0.00002 0.00000 0.00046 0.00040 2.07701 A28 2.07448 0.00003 0.00000 -0.00003 -0.00009 2.07439 A29 2.70759 -0.00026 0.00000 -0.01065 -0.01671 2.69088 A30 1.83723 -0.00109 0.00000 -0.00385 -0.00396 1.83328 A31 2.63651 0.00065 0.00000 0.00542 0.00528 2.64178 A32 2.08683 -0.00003 0.00000 0.00165 0.00026 2.08709 A33 2.10158 -0.00028 0.00000 -0.00708 -0.00787 2.09371 A34 1.46544 0.00073 0.00000 -0.03582 -0.03539 1.43004 A35 2.09347 0.00021 0.00000 0.00912 0.00868 2.10215 A36 1.48847 0.00056 0.00000 -0.03171 -0.03184 1.45662 A37 1.80532 0.00046 0.00000 0.00103 0.00087 1.80619 A38 2.00345 0.00011 0.00000 -0.00952 -0.01721 1.98624 A39 2.01108 0.00112 0.00000 0.01967 0.01254 2.02362 A40 2.26176 -0.00073 0.00000 0.01445 0.00737 2.26913 A41 1.80052 -0.00086 0.00000 -0.04998 -0.05465 1.74588 D1 -2.97692 0.00004 0.00000 -0.00196 -0.00194 -2.97885 D2 0.19986 -0.00004 0.00000 -0.00304 -0.00307 0.19679 D3 -0.88559 0.00002 0.00000 -0.00191 -0.00188 -0.88747 D4 2.29118 -0.00006 0.00000 -0.00299 -0.00301 2.28817 D5 1.21399 0.00003 0.00000 -0.00203 -0.00200 1.21199 D6 -1.89242 -0.00005 0.00000 -0.00311 -0.00313 -1.89556 D7 -3.11844 -0.00001 0.00000 -0.00497 -0.00498 -3.12341 D8 0.01155 0.00013 0.00000 0.00095 0.00104 0.01259 D9 -0.01017 0.00006 0.00000 -0.00397 -0.00392 -0.01409 D10 3.11981 0.00020 0.00000 0.00195 0.00210 3.12191 D11 3.12186 0.00003 0.00000 0.00576 0.00576 3.12761 D12 -0.02802 0.00008 0.00000 0.00638 0.00639 -0.02163 D13 0.01370 -0.00004 0.00000 0.00475 0.00469 0.01839 D14 -3.13618 0.00000 0.00000 0.00537 0.00532 -3.13086 D15 -0.00729 -0.00002 0.00000 -0.00462 -0.00454 -0.01182 D16 3.08136 0.00053 0.00000 0.00521 0.00555 3.08692 D17 -3.13733 -0.00016 0.00000 -0.01052 -0.01052 3.13533 D18 -0.04867 0.00039 0.00000 -0.00069 -0.00044 -0.04911 D19 -3.11546 -0.00018 0.00000 -0.00007 -0.00026 -3.11572 D20 0.02024 -0.00004 0.00000 0.01177 0.01159 0.03183 D21 0.07712 -0.00070 0.00000 -0.00926 -0.00989 0.06723 D22 -3.07037 -0.00056 0.00000 0.00258 0.00197 -3.06841 D23 3.04974 0.00043 0.00000 -0.21362 -0.21399 2.83575 D24 -0.14260 0.00094 0.00000 -0.20443 -0.20442 -0.34702 D25 0.47988 0.00034 0.00000 0.03473 0.03460 0.51448 D26 0.78627 0.00027 0.00000 0.05394 0.05327 0.83954 D27 0.75561 0.00019 0.00000 0.01922 0.01853 0.77414 D28 -2.65544 0.00019 0.00000 0.02210 0.02202 -2.63342 D29 -2.34905 0.00012 0.00000 0.04131 0.04069 -2.30836 D30 -2.37971 0.00003 0.00000 0.00659 0.00595 -2.37376 D31 -0.01683 0.00005 0.00000 -0.01106 -0.01089 -0.02772 D32 3.13919 -0.00006 0.00000 -0.01154 -0.01146 3.12773 D33 3.11900 0.00019 0.00000 0.00056 0.00065 3.11965 D34 -0.00816 0.00008 0.00000 0.00008 0.00008 -0.00808 D35 -1.37395 0.00027 0.00000 0.04219 0.04153 -1.33241 D36 1.89882 0.00003 0.00000 0.00147 0.00061 1.89943 D37 0.00008 -0.00002 0.00000 0.00305 0.00298 0.00306 D38 -3.13324 -0.00006 0.00000 0.00242 0.00235 -3.13089 D39 3.12682 0.00010 0.00000 0.00354 0.00358 3.13039 D40 -0.00650 0.00006 0.00000 0.00292 0.00295 -0.00356 D41 0.19598 0.00047 0.00000 0.32262 0.32199 0.51797 D42 1.49950 0.00190 0.00000 0.08113 0.08023 1.57973 D43 -1.52840 -0.00216 0.00000 -0.12151 -0.12173 -1.65012 D44 -0.12155 0.00315 0.00000 0.05827 0.05778 -0.06377 D45 3.13374 -0.00091 0.00000 -0.14438 -0.14418 2.98956 D46 2.96510 0.00110 0.00000 0.13642 0.13592 3.10102 D47 -0.06280 -0.00296 0.00000 -0.06623 -0.06603 -0.12883 D48 -1.70721 0.00209 0.00000 0.10188 0.10091 -1.60629 D49 1.54808 -0.00197 0.00000 -0.10076 -0.10104 1.44704 D50 -0.91811 -0.00214 0.00000 -0.13569 -0.13548 -1.05360 D51 2.08991 0.00279 0.00000 0.10242 0.10176 2.19167 Item Value Threshold Converged? Maximum Force 0.004685 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.216908 0.001800 NO RMS Displacement 0.043784 0.001200 NO Predicted change in Energy=-1.034927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004594 0.032878 0.017251 2 6 0 0.011953 0.000008 1.526533 3 6 0 1.210365 -0.067289 2.256387 4 6 0 1.244996 -0.119762 3.638822 5 6 0 0.042559 -0.093900 4.418981 6 8 0 0.021950 -0.112656 5.706185 7 6 0 -1.170316 -0.052246 3.659984 8 6 0 -1.171185 -0.005604 2.271265 9 1 0 -2.126494 0.034977 1.746606 10 1 0 -2.106174 -0.044924 4.211393 11 1 0 2.184485 -0.221915 4.171713 12 1 0 2.155962 -0.084249 1.714542 13 1 0 -0.998984 0.250267 -0.364337 14 1 0 0.677308 0.801429 -0.385156 15 1 0 0.317474 -0.921467 -0.432109 16 6 0 1.597547 0.705677 7.043412 17 1 0 1.613120 1.554040 6.382917 18 1 0 0.794664 0.597062 7.747753 19 6 0 2.733508 -0.322850 6.995616 20 8 0 3.580881 -0.100537 6.096175 21 8 0 2.731405 -1.183575 7.904130 22 17 0 2.420724 2.407833 8.678265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509658 0.000000 3 C 2.545123 1.404781 0.000000 4 C 3.831145 2.448777 1.383864 0.000000 5 C 4.403719 2.894134 2.457904 1.433587 0.000000 6 O 5.690822 4.181183 3.649041 2.402058 1.287506 7 C 3.828468 2.439693 2.763685 2.416348 1.431389 8 C 2.542541 1.398024 2.382395 2.778700 2.468533 9 H 2.744487 2.150025 3.377124 3.869285 3.444269 10 H 4.695979 3.420081 3.849932 3.400555 2.159292 11 H 4.698553 3.430179 2.154366 1.084918 2.159948 12 H 2.742790 2.153885 1.089971 2.129313 3.432281 13 H 1.095462 2.158706 3.442421 4.604091 4.907484 14 H 1.097792 2.177046 2.831355 4.166925 4.927906 15 H 1.100269 2.186032 2.958865 4.251530 4.928845 16 C 7.235820 5.783428 4.864462 3.520920 3.153562 17 H 6.739658 5.344457 4.451872 3.235303 3.006562 18 H 7.791225 6.298627 5.547006 4.195230 3.481927 19 C 7.501406 6.117350 4.984533 3.677632 3.732650 20 O 7.054144 5.799051 4.512696 3.390474 3.915706 21 O 8.433156 7.033494 5.954549 4.640470 4.534705 22 Cl 9.300068 7.921305 6.987969 5.759085 5.482321 6 7 8 9 10 6 O 0.000000 7 C 2.368984 0.000000 8 C 3.637817 1.389503 0.000000 9 H 4.507313 2.140771 1.090655 0.000000 10 H 2.601519 1.086248 2.154031 2.466166 0.000000 11 H 2.653884 3.397844 3.862514 4.952946 4.294491 12 H 4.526370 3.853555 3.374319 4.284235 4.939798 13 H 6.166463 4.039310 2.653586 2.402854 4.717024 14 H 6.194311 4.528315 3.335386 3.604603 5.439885 15 H 6.198400 4.440077 3.219183 3.410947 5.310792 16 C 2.222690 4.436564 5.562840 6.509568 4.722423 17 H 2.401596 4.212129 5.204856 6.147165 4.594055 18 H 2.295384 4.581769 5.849761 6.697976 4.618750 19 C 3.009878 5.141936 6.137326 7.162386 5.590318 20 O 3.580256 5.339591 6.100908 7.177134 5.991501 21 O 3.649517 5.875041 6.953200 7.937201 6.191526 22 Cl 4.576051 6.643094 7.731503 8.622965 6.816286 11 12 13 14 15 11 H 0.000000 12 H 2.461190 0.000000 13 H 5.561761 3.793062 0.000000 14 H 4.907533 2.716537 1.764701 0.000000 15 H 5.016999 2.947724 1.763694 1.760697 0.000000 16 C 3.074342 5.415964 7.862832 7.485963 7.756906 17 H 2.893077 4.977187 7.351758 6.873790 7.365555 18 H 3.923058 6.222295 8.315254 8.136324 8.333294 19 C 2.878549 5.317917 8.272175 7.743886 7.833687 20 O 2.380800 4.607534 7.926945 7.159046 7.344538 21 O 3.892923 6.312738 9.183641 8.767658 8.682663 22 Cl 5.223063 7.400946 9.905461 9.368332 9.925059 16 17 18 19 20 16 C 0.000000 17 H 1.075275 0.000000 18 H 1.073552 1.857001 0.000000 19 C 1.533154 2.270107 2.273998 0.000000 20 O 2.341123 2.586877 3.313210 1.255571 0.000000 21 O 2.365532 3.325535 2.635543 1.251499 2.272286 22 Cl 2.499540 2.578723 2.605535 3.222697 3.782205 21 22 21 O 0.000000 22 Cl 3.687007 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.032717 0.514691 -0.867671 2 6 0 3.661252 0.126093 -0.370538 3 6 0 2.547626 0.963308 -0.550312 4 6 0 1.284212 0.641328 -0.086424 5 6 0 1.031409 -0.590159 0.602561 6 8 0 -0.129388 -0.948493 1.028961 7 6 0 2.181107 -1.419412 0.801080 8 6 0 3.438198 -1.064683 0.327151 9 1 0 4.275946 -1.741409 0.499631 10 1 0 2.037127 -2.356644 1.330987 11 1 0 0.454641 1.331743 -0.196817 12 1 0 2.680667 1.910663 -1.072668 13 1 0 5.731192 -0.325147 -0.784957 14 1 0 5.021062 0.823343 -1.921115 15 1 0 5.470486 1.351163 -0.302635 16 6 0 -2.078652 -0.380170 0.124676 17 1 0 -1.615711 -0.589573 -0.822980 18 1 0 -2.394775 -1.192664 0.751121 19 6 0 -2.310617 1.071667 0.559327 20 8 0 -1.851709 1.920590 -0.243913 21 8 0 -3.002548 1.230780 1.589940 22 17 0 -4.147940 -0.941792 -1.159974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3665155 0.2578730 0.2476872 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 789.7279019930 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.006535 0.000480 0.000478 Ang= -0.75 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45698033 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037907 -0.000036429 -0.000094686 2 6 -0.000168370 -0.000256042 0.000369146 3 6 -0.000390807 0.000030425 -0.000228439 4 6 -0.000974840 -0.002823815 0.001167482 5 6 0.000334424 0.000534809 -0.001764672 6 8 0.002150713 -0.000395625 0.002203210 7 6 0.000369756 0.000830878 0.000415180 8 6 0.000145115 0.000112664 -0.000263913 9 1 0.000013207 -0.000013477 -0.000031137 10 1 0.000022345 0.000111374 -0.000006103 11 1 0.000679991 0.003277443 0.000480430 12 1 -0.000010969 -0.000162221 0.000010658 13 1 -0.000001749 -0.000007977 0.000017185 14 1 -0.000010846 0.000019745 0.000027462 15 1 0.000027965 0.000018844 0.000002549 16 6 -0.002848558 0.002478242 0.001635769 17 1 -0.001418992 -0.002050123 -0.000919066 18 1 -0.001248223 -0.000799769 -0.001678189 19 6 0.007227853 0.011206540 0.008922746 20 8 -0.000187172 -0.006778807 -0.004517363 21 8 -0.003025023 -0.003860293 -0.004671526 22 17 -0.000647915 -0.001436385 -0.001076723 ------------------------------------------------------------------- Cartesian Forces: Max 0.011206540 RMS 0.002578545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532859 RMS 0.001013061 Search for a saddle point. Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00533 0.00639 0.00865 0.01471 0.01618 Eigenvalues --- 0.01843 0.01894 0.01929 0.02048 0.02098 Eigenvalues --- 0.02169 0.02178 0.02208 0.02364 0.02650 Eigenvalues --- 0.03297 0.03811 0.04468 0.04968 0.05850 Eigenvalues --- 0.06859 0.07051 0.11330 0.14271 0.15479 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18333 0.19210 0.21416 0.22153 Eigenvalues --- 0.22906 0.23059 0.24027 0.24780 0.24990 Eigenvalues --- 0.28037 0.31392 0.33604 0.33616 0.33878 Eigenvalues --- 0.34051 0.34168 0.34696 0.34779 0.34943 Eigenvalues --- 0.35223 0.37514 0.38948 0.43382 0.44171 Eigenvalues --- 0.46283 0.48029 0.70075 0.79422 0.82765 Eigenvectors required to have negative eigenvalues: D41 D24 R23 D23 R13 1 0.48677 -0.42697 0.40223 -0.39643 -0.26424 D47 R19 D46 D51 D44 1 0.16872 -0.14747 0.12828 -0.12717 -0.12082 RFO step: Lambda0=1.681897174D-04 Lambda=-2.03540956D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02411448 RMS(Int)= 0.00074160 Iteration 2 RMS(Cart)= 0.00067859 RMS(Int)= 0.00043783 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00043783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85284 0.00005 0.00000 0.00019 0.00019 2.85303 R2 2.07012 -0.00001 0.00000 -0.00006 -0.00006 2.07006 R3 2.07453 -0.00000 0.00000 -0.00013 -0.00013 2.07440 R4 2.07921 -0.00001 0.00000 -0.00009 -0.00009 2.07912 R5 2.65465 -0.00011 0.00000 -0.00025 -0.00024 2.65441 R6 2.64188 -0.00046 0.00000 -0.00055 -0.00051 2.64137 R7 2.61512 0.00023 0.00000 0.00036 0.00034 2.61546 R8 2.05975 -0.00001 0.00000 -0.00011 -0.00011 2.05964 R9 2.70909 -0.00113 0.00000 -0.00490 -0.00512 2.70397 R10 2.05020 0.00013 0.00000 -0.00099 -0.00116 2.04904 R11 2.43303 0.00045 0.00000 0.00182 0.00180 2.43484 R12 2.70493 -0.00040 0.00000 -0.00173 -0.00174 2.70319 R13 4.20028 -0.00008 0.00000 -0.04333 -0.04336 4.15691 R14 4.53836 -0.00122 0.00000 -0.04452 -0.04437 4.49399 R15 4.33765 -0.00129 0.00000 -0.04992 -0.04994 4.28771 R16 2.62578 -0.00005 0.00000 0.00013 0.00015 2.62593 R17 2.05271 -0.00002 0.00000 -0.00012 -0.00012 2.05259 R18 2.06104 0.00000 0.00000 -0.00007 -0.00007 2.06097 R19 4.49906 -0.00062 0.00000 -0.05296 -0.05306 4.44600 R20 2.03198 -0.00085 0.00000 -0.00298 -0.00297 2.02901 R21 2.02872 0.00008 0.00000 -0.00110 -0.00110 2.02762 R22 2.89724 0.00216 0.00000 0.00817 0.00836 2.90560 R23 4.72345 -0.00190 0.00000 0.01811 0.01811 4.74155 R24 2.37269 0.00184 0.00000 0.00280 0.00294 2.37562 R25 2.36499 -0.00073 0.00000 -0.00058 -0.00058 2.36441 A1 1.93589 -0.00002 0.00000 -0.00001 -0.00001 1.93588 A2 1.95922 -0.00004 0.00000 -0.00039 -0.00039 1.95882 A3 1.96930 0.00002 0.00000 -0.00009 -0.00009 1.96921 A4 1.87002 0.00002 0.00000 0.00009 0.00009 1.87010 A5 1.86542 0.00002 0.00000 0.00027 0.00027 1.86568 A6 1.85800 0.00001 0.00000 0.00019 0.00019 1.85819 A7 2.12307 0.00003 0.00000 0.00002 0.00003 2.12309 A8 2.12767 -0.00002 0.00000 -0.00019 -0.00019 2.12748 A9 2.03198 -0.00001 0.00000 0.00023 0.00022 2.03220 A10 2.14382 0.00013 0.00000 -0.00008 -0.00015 2.14367 A11 2.07438 -0.00005 0.00000 0.00021 0.00025 2.07462 A12 2.06497 -0.00008 0.00000 -0.00015 -0.00011 2.06486 A13 2.11995 -0.00032 0.00000 -0.00083 -0.00074 2.11921 A14 2.11287 0.00010 0.00000 0.00310 0.00340 2.11627 A15 2.04961 0.00021 0.00000 -0.00251 -0.00291 2.04670 A16 2.16185 0.00008 0.00000 -0.00084 -0.00111 2.16074 A17 2.00719 0.00037 0.00000 0.00220 0.00223 2.00943 A18 2.11413 -0.00044 0.00000 -0.00135 -0.00112 2.11301 A19 2.19540 -0.00003 0.00000 -0.00240 -0.00234 2.19306 A20 1.83486 0.00011 0.00000 -0.00395 -0.00394 1.83091 A21 2.64523 0.00024 0.00000 0.00378 0.00384 2.64907 A22 0.81173 0.00015 0.00000 0.00800 0.00805 0.81978 A23 2.13112 0.00006 0.00000 -0.00059 -0.00064 2.13048 A24 2.04998 -0.00003 0.00000 0.00036 0.00039 2.05037 A25 2.10201 -0.00002 0.00000 0.00022 0.00024 2.10225 A26 2.13177 -0.00022 0.00000 -0.00090 -0.00090 2.13087 A27 2.07701 0.00008 0.00000 0.00037 0.00037 2.07737 A28 2.07439 0.00015 0.00000 0.00054 0.00054 2.07493 A29 2.69088 0.00124 0.00000 -0.00009 -0.00095 2.68993 A30 1.83328 -0.00013 0.00000 0.00808 0.00792 1.84119 A31 2.64178 -0.00009 0.00000 -0.00690 -0.00683 2.63495 A32 2.08709 0.00030 0.00000 -0.00086 -0.00099 2.08610 A33 2.09371 -0.00052 0.00000 0.00112 0.00132 2.09504 A34 1.43004 0.00056 0.00000 0.00325 0.00330 1.43334 A35 2.10215 0.00025 0.00000 -0.00026 -0.00034 2.10182 A36 1.45662 0.00056 0.00000 -0.00181 -0.00186 1.45476 A37 1.80619 0.00023 0.00000 -0.00162 -0.00157 1.80462 A38 1.98624 0.00353 0.00000 0.02226 0.02045 2.00669 A39 2.02362 -0.00069 0.00000 -0.00196 -0.00476 2.01886 A40 2.26913 -0.00237 0.00000 -0.00916 -0.01193 2.25720 A41 1.74588 -0.00099 0.00000 0.00330 0.00360 1.74947 D1 -2.97885 0.00001 0.00000 -0.00274 -0.00273 -2.98158 D2 0.19679 -0.00002 0.00000 -0.00494 -0.00496 0.19183 D3 -0.88747 -0.00001 0.00000 -0.00290 -0.00289 -0.89036 D4 2.28817 -0.00004 0.00000 -0.00511 -0.00512 2.28305 D5 1.21199 -0.00001 0.00000 -0.00301 -0.00300 1.20899 D6 -1.89556 -0.00004 0.00000 -0.00522 -0.00523 -1.90079 D7 -3.12341 0.00001 0.00000 -0.00093 -0.00091 -3.12432 D8 0.01259 -0.00008 0.00000 -0.00416 -0.00411 0.00848 D9 -0.01409 0.00004 0.00000 0.00116 0.00119 -0.01290 D10 3.12191 -0.00005 0.00000 -0.00207 -0.00200 3.11991 D11 3.12761 -0.00009 0.00000 0.00064 0.00065 3.12827 D12 -0.02163 -0.00000 0.00000 0.00201 0.00202 -0.01962 D13 0.01839 -0.00011 0.00000 -0.00145 -0.00147 0.01692 D14 -3.13086 -0.00003 0.00000 -0.00008 -0.00010 -3.13096 D15 -0.01182 0.00012 0.00000 -0.00033 -0.00035 -0.01217 D16 3.08692 -0.00015 0.00000 -0.00708 -0.00688 3.08004 D17 3.13533 0.00021 0.00000 0.00288 0.00283 3.13816 D18 -0.04911 -0.00005 0.00000 -0.00387 -0.00370 -0.05281 D19 -3.11572 -0.00030 0.00000 0.00147 0.00147 -3.11425 D20 0.03183 -0.00019 0.00000 -0.00021 -0.00025 0.03158 D21 0.06723 -0.00005 0.00000 0.00785 0.00761 0.07484 D22 -3.06841 0.00007 0.00000 0.00617 0.00589 -3.06252 D23 2.83575 0.00000 0.00000 -0.07676 -0.07668 2.75907 D24 -0.34702 -0.00026 0.00000 -0.08321 -0.08291 -0.42993 D25 0.51448 0.00099 0.00000 0.02480 0.02450 0.53899 D26 0.83954 0.00103 0.00000 0.02944 0.02912 0.86866 D27 0.77414 0.00041 0.00000 0.02241 0.02236 0.79650 D28 -2.63342 0.00087 0.00000 0.02659 0.02633 -2.60708 D29 -2.30836 0.00091 0.00000 0.03123 0.03094 -2.27741 D30 -2.37376 0.00029 0.00000 0.02420 0.02419 -2.34957 D31 -0.02772 0.00011 0.00000 -0.00008 -0.00002 -0.02774 D32 3.12773 0.00007 0.00000 0.00064 0.00066 3.12839 D33 3.11965 0.00022 0.00000 -0.00171 -0.00169 3.11796 D34 -0.00808 0.00019 0.00000 -0.00099 -0.00100 -0.00909 D35 -1.33241 0.00092 0.00000 0.00525 0.00486 -1.32755 D36 1.89943 0.00072 0.00000 0.01511 0.01502 1.91444 D37 0.00306 0.00003 0.00000 0.00092 0.00088 0.00394 D38 -3.13089 -0.00005 0.00000 -0.00045 -0.00048 -3.13137 D39 3.13039 0.00007 0.00000 0.00018 0.00018 3.13057 D40 -0.00356 -0.00001 0.00000 -0.00119 -0.00118 -0.00474 D41 0.51797 -0.00250 0.00000 0.06858 0.06927 0.58724 D42 1.57973 -0.00225 0.00000 -0.03130 -0.03129 1.54844 D43 -1.65012 0.00258 0.00000 0.08535 0.08564 -1.56448 D44 -0.06377 -0.00148 0.00000 -0.03354 -0.03360 -0.09737 D45 2.98956 0.00334 0.00000 0.08311 0.08334 3.07290 D46 3.10102 -0.00302 0.00000 -0.03353 -0.03367 3.06735 D47 -0.12883 0.00180 0.00000 0.08312 0.08326 -0.04557 D48 -1.60629 -0.00216 0.00000 -0.03669 -0.03688 -1.64317 D49 1.44704 0.00267 0.00000 0.07996 0.08005 1.52709 D50 -1.05360 0.00240 0.00000 0.01485 0.01479 -1.03881 D51 2.19167 -0.00345 0.00000 -0.12301 -0.12229 2.06938 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.131766 0.001800 NO RMS Displacement 0.024060 0.001200 NO Predicted change in Energy=-9.798552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006959 0.035826 0.027153 2 6 0 0.016803 -0.001551 1.536418 3 6 0 1.215740 -0.082491 2.263780 4 6 0 1.252235 -0.138292 3.646217 5 6 0 0.053192 -0.101562 4.426190 6 8 0 0.035160 -0.121306 5.714372 7 6 0 -1.160839 -0.045316 3.671735 8 6 0 -1.164811 0.004665 2.283057 9 1 0 -2.120692 0.056156 1.760477 10 1 0 -2.094922 -0.028773 4.225825 11 1 0 2.188573 -0.257277 4.179915 12 1 0 2.160037 -0.110869 1.720262 13 1 0 -0.995756 0.261230 -0.351950 14 1 0 0.684172 0.801091 -0.373785 15 1 0 0.312719 -0.919233 -0.425467 16 6 0 1.587354 0.712466 7.031334 17 1 0 1.581271 1.561082 6.373571 18 1 0 0.788050 0.583464 7.735417 19 6 0 2.750854 -0.291497 6.981635 20 8 0 3.586865 -0.090141 6.064626 21 8 0 2.714202 -1.206335 7.834403 22 17 0 2.373177 2.431856 8.681145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509760 0.000000 3 C 2.545123 1.404656 0.000000 4 C 3.831274 2.448723 1.384044 0.000000 5 C 4.401425 2.891731 2.455178 1.430878 0.000000 6 O 5.689459 4.179710 3.647171 2.399755 1.288459 7 C 3.827965 2.438920 2.762579 2.414999 1.430467 8 C 2.542267 1.397755 2.382224 2.778625 2.467354 9 H 2.744399 2.149980 3.377027 3.869168 3.443352 10 H 4.695841 3.419507 3.848764 3.398735 2.158665 11 H 4.700083 3.430752 2.156044 1.084306 2.155169 12 H 2.742970 2.153881 1.089915 2.129357 3.429421 13 H 1.095429 2.158765 3.442515 4.604175 4.905358 14 H 1.097724 2.176807 2.831966 4.167199 4.924700 15 H 1.100222 2.186023 2.957640 4.251020 4.926917 16 C 7.212076 5.759388 4.847641 3.506438 3.130986 17 H 6.714304 5.318593 4.441320 3.230262 2.981896 18 H 7.767069 6.274126 5.528583 4.178272 3.458361 19 C 7.483376 6.099958 4.965724 3.659828 3.720720 20 O 7.020162 5.766963 4.479812 3.361772 3.895055 21 O 8.356152 6.956442 5.877095 4.562780 4.462893 22 Cl 9.286093 7.907028 6.988860 5.763043 5.468563 6 7 8 9 10 6 O 0.000000 7 C 2.368239 0.000000 8 C 3.637269 1.389583 0.000000 9 H 4.506936 2.141149 1.090619 0.000000 10 H 2.600305 1.086186 2.154199 2.466945 0.000000 11 H 2.647684 3.394368 3.861589 4.951937 4.289831 12 H 4.524171 3.852371 3.374122 4.284175 4.938548 13 H 6.165175 4.038721 2.652860 2.402058 4.716809 14 H 6.191743 4.526223 3.333442 3.602396 5.437687 15 H 6.197689 4.440964 3.220680 3.413388 5.312642 16 C 2.199743 4.406099 5.533672 6.477830 4.688227 17 H 2.378115 4.171283 5.166788 6.103275 4.544760 18 H 2.268958 4.550500 5.820388 6.666239 4.582969 19 C 3.001652 5.130047 6.123461 7.149357 5.580776 20 O 3.569070 5.316825 6.073523 7.150056 5.972241 21 O 3.584562 5.804456 6.879731 7.865282 6.126676 22 Cl 4.559243 6.612098 7.703515 8.586876 6.772627 11 12 13 14 15 11 H 0.000000 12 H 2.464172 0.000000 13 H 5.562967 3.793620 0.000000 14 H 4.911165 2.719353 1.764677 0.000000 15 H 5.016628 2.944519 1.763804 1.760728 0.000000 16 C 3.071230 5.404936 7.835111 7.460521 7.738929 17 H 2.913309 4.978320 7.318696 6.849027 7.347659 18 H 3.912787 6.208586 8.288023 8.112787 8.311683 19 C 2.857790 5.297521 8.253731 7.717974 7.823280 20 O 2.352720 4.572719 7.892802 7.118500 7.316333 21 O 3.812123 6.236174 9.106806 8.690519 8.606683 22 Cl 5.246578 7.413823 9.882213 9.354351 9.919963 16 17 18 19 20 16 C 0.000000 17 H 1.073704 0.000000 18 H 1.072968 1.854606 0.000000 19 C 1.537577 2.273701 2.277354 0.000000 20 O 2.361514 2.616179 3.328461 1.257126 0.000000 21 O 2.365693 3.328087 2.631205 1.251193 2.267056 22 Cl 2.509122 2.590417 2.612198 3.232279 3.831407 21 22 21 O 0.000000 22 Cl 3.750960 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.018729 0.467218 -0.886563 2 6 0 3.645791 0.102967 -0.374960 3 6 0 2.540775 0.949536 -0.562889 4 6 0 1.276227 0.649356 -0.087086 5 6 0 1.014936 -0.565844 0.621736 6 8 0 -0.148798 -0.904682 1.058817 7 6 0 2.154321 -1.405717 0.828254 8 6 0 3.413138 -1.074055 0.342125 9 1 0 4.243991 -1.757405 0.521471 10 1 0 2.001473 -2.332558 1.373602 11 1 0 0.453467 1.346965 -0.197206 12 1 0 2.682007 1.887964 -1.098913 13 1 0 5.708798 -0.378110 -0.790692 14 1 0 5.004424 0.754840 -1.945840 15 1 0 5.467912 1.310191 -0.340559 16 6 0 -2.071574 -0.369731 0.133814 17 1 0 -1.605767 -0.623826 -0.799621 18 1 0 -2.388969 -1.151640 0.796490 19 6 0 -2.307366 1.104862 0.500039 20 8 0 -1.821480 1.936620 -0.307710 21 8 0 -2.924027 1.305715 1.570026 22 17 0 -4.148397 -0.994658 -1.127919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3499985 0.2603671 0.2492382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.5261515862 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999869 0.016080 -0.000641 0.001723 Ang= 1.85 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45787202 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004578 -0.000026496 -0.000063837 2 6 -0.000046162 -0.000045895 0.000279055 3 6 -0.000178333 -0.000217885 -0.000221732 4 6 -0.000653926 -0.003368492 0.000394309 5 6 -0.000393388 0.001014827 -0.001421189 6 8 0.002293958 -0.000592478 0.002552164 7 6 0.000096363 0.000886657 0.000357595 8 6 0.000043923 -0.000097150 -0.000145736 9 1 0.000020434 0.000012810 -0.000002150 10 1 -0.000008005 0.000113072 -0.000010797 11 1 0.001332545 0.003667433 0.000303049 12 1 -0.000012827 -0.000091770 -0.000009967 13 1 -0.000003975 -0.000019362 0.000018625 14 1 -0.000001157 0.000022461 -0.000001975 15 1 0.000019850 0.000031225 0.000030200 16 6 0.000998661 0.002538562 0.001791902 17 1 -0.001027416 -0.000640027 -0.001261164 18 1 -0.000517638 -0.000808480 -0.000965083 19 6 -0.000540439 -0.001168361 -0.001663326 20 8 -0.000634901 -0.000294035 0.000426053 21 8 -0.000448545 0.000218978 0.000420101 22 17 -0.000334443 -0.001135593 -0.000806101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667433 RMS 0.001006860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412784 RMS 0.000344609 Search for a saddle point. Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00223 0.00637 0.00808 0.01462 0.01613 Eigenvalues --- 0.01656 0.01875 0.01930 0.02052 0.02097 Eigenvalues --- 0.02170 0.02178 0.02246 0.02376 0.02644 Eigenvalues --- 0.02971 0.03973 0.04801 0.04950 0.05915 Eigenvalues --- 0.06859 0.07051 0.11331 0.14270 0.15492 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17918 0.19209 0.21270 0.22150 Eigenvalues --- 0.22892 0.23067 0.24023 0.24991 0.25037 Eigenvalues --- 0.28033 0.31392 0.33607 0.33616 0.33878 Eigenvalues --- 0.34016 0.34168 0.34696 0.34779 0.34938 Eigenvalues --- 0.35223 0.37503 0.38947 0.43382 0.44170 Eigenvalues --- 0.46283 0.48029 0.70082 0.79430 0.82766 Eigenvectors required to have negative eigenvalues: D41 D24 D23 R23 R13 1 -0.50433 0.38892 0.38595 -0.33155 0.30700 R19 D47 D46 R15 D51 1 0.20936 -0.14143 -0.14133 0.12879 0.12581 RFO step: Lambda0=1.427878670D-04 Lambda=-4.18868709D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03386677 RMS(Int)= 0.00059397 Iteration 2 RMS(Cart)= 0.00069373 RMS(Int)= 0.00021040 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00021040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85303 0.00002 0.00000 0.00015 0.00015 2.85318 R2 2.07006 -0.00001 0.00000 -0.00010 -0.00010 2.06996 R3 2.07440 0.00002 0.00000 -0.00008 -0.00008 2.07432 R4 2.07912 -0.00003 0.00000 -0.00028 -0.00028 2.07884 R5 2.65441 -0.00007 0.00000 -0.00039 -0.00035 2.65406 R6 2.64137 -0.00011 0.00000 -0.00027 -0.00018 2.64119 R7 2.61546 0.00010 0.00000 0.00031 0.00027 2.61574 R8 2.05964 -0.00000 0.00000 -0.00013 -0.00013 2.05951 R9 2.70397 -0.00027 0.00000 -0.00176 -0.00181 2.70216 R10 2.04904 0.00022 0.00000 0.00141 0.00136 2.05040 R11 2.43484 0.00086 0.00000 0.00431 0.00438 2.43922 R12 2.70319 -0.00024 0.00000 -0.00223 -0.00226 2.70093 R13 4.15691 -0.00074 0.00000 -0.09058 -0.09076 4.06616 R14 4.49399 -0.00078 0.00000 -0.07758 -0.07754 4.41645 R15 4.28771 -0.00094 0.00000 -0.06530 -0.06515 4.22256 R16 2.62593 0.00001 0.00000 0.00023 0.00028 2.62621 R17 2.05259 0.00000 0.00000 -0.00007 -0.00007 2.05252 R18 2.06097 -0.00002 0.00000 -0.00019 -0.00019 2.06078 R19 4.44600 -0.00076 0.00000 -0.08517 -0.08522 4.36078 R20 2.02901 0.00040 0.00000 0.00024 0.00016 2.02917 R21 2.02762 -0.00007 0.00000 -0.00126 -0.00124 2.02637 R22 2.90560 -0.00046 0.00000 -0.00184 -0.00176 2.90384 R23 4.74155 -0.00141 0.00000 0.01485 0.01485 4.75641 R24 2.37562 -0.00045 0.00000 -0.00112 -0.00119 2.37443 R25 2.36441 0.00014 0.00000 0.00016 0.00016 2.36457 A1 1.93588 -0.00002 0.00000 -0.00009 -0.00009 1.93579 A2 1.95882 0.00000 0.00000 -0.00018 -0.00018 1.95864 A3 1.96921 -0.00002 0.00000 -0.00053 -0.00053 1.96867 A4 1.87010 0.00001 0.00000 0.00027 0.00027 1.87037 A5 1.86568 0.00002 0.00000 0.00038 0.00038 1.86606 A6 1.85819 0.00001 0.00000 0.00022 0.00022 1.85841 A7 2.12309 -0.00007 0.00000 -0.00058 -0.00059 2.12250 A8 2.12748 -0.00005 0.00000 -0.00049 -0.00051 2.12697 A9 2.03220 0.00012 0.00000 0.00124 0.00126 2.03346 A10 2.14367 -0.00007 0.00000 -0.00053 -0.00063 2.14304 A11 2.07462 0.00002 0.00000 0.00034 0.00040 2.07502 A12 2.06486 0.00004 0.00000 0.00019 0.00024 2.06510 A13 2.11921 -0.00016 0.00000 -0.00160 -0.00153 2.11768 A14 2.11627 0.00038 0.00000 0.00372 0.00415 2.12042 A15 2.04670 -0.00020 0.00000 -0.00146 -0.00206 2.04464 A16 2.16074 -0.00019 0.00000 -0.00143 -0.00186 2.15888 A17 2.00943 0.00030 0.00000 0.00324 0.00328 2.01270 A18 2.11301 -0.00011 0.00000 -0.00181 -0.00142 2.11159 A19 2.19306 0.00008 0.00000 -0.00483 -0.00499 2.18807 A20 1.83091 -0.00011 0.00000 -0.00699 -0.00715 1.82376 A21 2.64907 0.00020 0.00000 0.00625 0.00614 2.65521 A22 0.81978 0.00032 0.00000 0.01413 0.01431 0.83409 A23 2.13048 -0.00013 0.00000 -0.00141 -0.00152 2.12896 A24 2.05037 0.00008 0.00000 0.00100 0.00104 2.05141 A25 2.10225 0.00005 0.00000 0.00048 0.00053 2.10278 A26 2.13087 -0.00006 0.00000 -0.00060 -0.00058 2.13028 A27 2.07737 0.00002 0.00000 0.00027 0.00026 2.07763 A28 2.07493 0.00004 0.00000 0.00033 0.00032 2.07525 A29 2.68993 0.00023 0.00000 -0.00557 -0.00669 2.68324 A30 1.84119 -0.00041 0.00000 -0.00381 -0.00405 1.83714 A31 2.63495 0.00041 0.00000 0.00203 0.00217 2.63712 A32 2.08610 0.00032 0.00000 0.00020 0.00003 2.08614 A33 2.09504 0.00022 0.00000 0.00302 0.00292 2.09796 A34 1.43334 0.00049 0.00000 0.00103 0.00105 1.43439 A35 2.10182 -0.00053 0.00000 -0.00336 -0.00312 2.09870 A36 1.45476 0.00035 0.00000 -0.00829 -0.00835 1.44642 A37 1.80462 -0.00003 0.00000 0.00143 0.00153 1.80615 A38 2.00669 -0.00008 0.00000 -0.00458 -0.00509 2.00160 A39 2.01886 -0.00068 0.00000 -0.00166 -0.00141 2.01745 A40 2.25720 0.00078 0.00000 0.00623 0.00648 2.26368 A41 1.74947 -0.00007 0.00000 -0.02588 -0.02711 1.72236 D1 -2.98158 0.00001 0.00000 -0.00584 -0.00583 -2.98741 D2 0.19183 -0.00005 0.00000 -0.01254 -0.01254 0.17929 D3 -0.89036 0.00001 0.00000 -0.00568 -0.00567 -0.89604 D4 2.28305 -0.00005 0.00000 -0.01238 -0.01238 2.27066 D5 1.20899 0.00001 0.00000 -0.00590 -0.00589 1.20310 D6 -1.90079 -0.00005 0.00000 -0.01260 -0.01260 -1.91339 D7 -3.12432 0.00003 0.00000 -0.00042 -0.00043 -3.12476 D8 0.00848 0.00005 0.00000 0.00042 0.00044 0.00892 D9 -0.01290 0.00008 0.00000 0.00590 0.00591 -0.00699 D10 3.11991 0.00011 0.00000 0.00675 0.00678 3.12669 D11 3.12827 -0.00000 0.00000 0.00326 0.00326 3.13152 D12 -0.01962 -0.00002 0.00000 0.00169 0.00170 -0.01791 D13 0.01692 -0.00006 0.00000 -0.00308 -0.00310 0.01383 D14 -3.13096 -0.00007 0.00000 -0.00465 -0.00465 -3.13561 D15 -0.01217 0.00004 0.00000 0.00058 0.00061 -0.01156 D16 3.08004 0.00034 0.00000 0.01692 0.01701 3.09705 D17 3.13816 0.00001 0.00000 -0.00026 -0.00026 3.13790 D18 -0.05281 0.00032 0.00000 0.01608 0.01614 -0.03668 D19 -3.11425 -0.00018 0.00000 -0.01013 -0.01023 -3.12447 D20 0.03158 -0.00017 0.00000 -0.00933 -0.00939 0.02219 D21 0.07484 -0.00049 0.00000 -0.02599 -0.02611 0.04873 D22 -3.06252 -0.00048 0.00000 -0.02519 -0.02527 -3.08779 D23 2.75907 0.00057 0.00000 -0.08624 -0.08648 2.67259 D24 -0.42993 0.00087 0.00000 -0.07056 -0.07073 -0.50066 D25 0.53899 0.00034 0.00000 0.03432 0.03427 0.57326 D26 0.86866 0.00040 0.00000 0.04607 0.04612 0.91478 D27 0.79650 0.00024 0.00000 0.02558 0.02541 0.82191 D28 -2.60708 0.00034 0.00000 0.03348 0.03340 -2.57368 D29 -2.27741 0.00040 0.00000 0.04523 0.04525 -2.23216 D30 -2.34957 0.00024 0.00000 0.02474 0.02454 -2.32504 D31 -0.02774 0.00020 0.00000 0.01213 0.01218 -0.01556 D32 3.12839 0.00011 0.00000 0.00674 0.00675 3.13514 D33 3.11796 0.00021 0.00000 0.01291 0.01299 3.13095 D34 -0.00909 0.00011 0.00000 0.00752 0.00756 -0.00152 D35 -1.32755 -0.00031 0.00000 0.01473 0.01475 -1.31281 D36 1.91444 0.00029 0.00000 0.02199 0.02188 1.93632 D37 0.00394 -0.00009 0.00000 -0.00626 -0.00625 -0.00231 D38 -3.13137 -0.00008 0.00000 -0.00469 -0.00470 -3.13607 D39 3.13057 0.00000 0.00000 -0.00070 -0.00067 3.12991 D40 -0.00474 0.00002 0.00000 0.00087 0.00089 -0.00385 D41 0.58724 -0.00048 0.00000 0.12973 0.12920 0.71644 D42 1.54844 0.00053 0.00000 0.03137 0.03113 1.57956 D43 -1.56448 0.00005 0.00000 0.03182 0.03173 -1.53275 D44 -0.09737 0.00089 0.00000 0.03064 0.03055 -0.06681 D45 3.07290 0.00040 0.00000 0.03108 0.03116 3.10405 D46 3.06735 0.00001 0.00000 0.03771 0.03749 3.10484 D47 -0.04557 -0.00048 0.00000 0.03815 0.03809 -0.00748 D48 -1.64317 0.00027 0.00000 0.02794 0.02778 -1.61540 D49 1.52709 -0.00021 0.00000 0.02838 0.02838 1.55547 D50 -1.03881 -0.00048 0.00000 -0.05699 -0.05686 -1.09567 D51 2.06938 0.00006 0.00000 -0.05771 -0.05777 2.01160 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.167186 0.001800 NO RMS Displacement 0.033974 0.001200 NO Predicted change in Energy=-1.384922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012599 0.026640 0.041091 2 6 0 0.024905 -0.007998 1.550481 3 6 0 1.224299 -0.104351 2.274847 4 6 0 1.262724 -0.157533 3.657479 5 6 0 0.065424 -0.102580 4.437304 6 8 0 0.049398 -0.130156 5.727688 7 6 0 -1.148817 -0.019349 3.687971 8 6 0 -1.155019 0.024186 2.298938 9 1 0 -2.110609 0.092829 1.778016 10 1 0 -2.080785 0.018105 4.244520 11 1 0 2.198465 -0.272966 4.194456 12 1 0 2.166887 -0.146565 1.729405 13 1 0 -0.988918 0.259532 -0.336500 14 1 0 0.695460 0.785497 -0.362324 15 1 0 0.309792 -0.931817 -0.409689 16 6 0 1.562564 0.703858 7.010123 17 1 0 1.527596 1.563285 6.367330 18 1 0 0.780666 0.548106 7.727220 19 6 0 2.745038 -0.274171 6.929553 20 8 0 3.578860 -0.016006 6.025743 21 8 0 2.719014 -1.222087 7.745932 22 17 0 2.330799 2.416737 8.686746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509837 0.000000 3 C 2.544610 1.404470 0.000000 4 C 3.830796 2.448265 1.384188 0.000000 5 C 4.398429 2.888656 2.453409 1.429921 0.000000 6 O 5.688877 4.179065 3.647351 2.399724 1.290778 7 C 3.827628 2.438569 2.763300 2.415690 1.429269 8 C 2.541891 1.397657 2.382909 2.779233 2.465392 9 H 2.743958 2.149968 3.377475 3.869682 3.441673 10 H 4.695865 3.419425 3.849441 3.399194 2.158228 11 H 4.703000 3.432954 2.159242 1.085025 2.153571 12 H 2.742510 2.153904 1.089845 2.129578 3.427944 13 H 1.095376 2.158727 3.442364 4.603879 4.902241 14 H 1.097683 2.176717 2.833050 4.167722 4.921590 15 H 1.100075 2.185605 2.954278 4.248465 4.923484 16 C 7.171361 5.716540 4.815648 3.474495 3.084018 17 H 6.684145 5.284794 4.429607 3.220972 2.939056 18 H 7.741991 6.247602 5.509163 4.158497 3.429068 19 C 7.416712 6.033605 4.899773 3.594068 3.663479 20 O 6.966785 5.714773 4.429558 3.315598 3.856795 21 O 8.261270 6.864099 5.780681 4.468725 4.386554 22 Cl 9.264662 7.881799 6.978013 5.749884 5.434761 6 7 8 9 10 6 O 0.000000 7 C 2.368216 0.000000 8 C 3.637412 1.389729 0.000000 9 H 4.507246 2.141391 1.090516 0.000000 10 H 2.599895 1.086147 2.154616 2.467816 0.000000 11 H 2.643801 3.394871 3.863566 4.953898 4.289431 12 H 4.524411 3.853059 3.374697 4.284466 4.939195 13 H 6.164765 4.037290 2.651134 2.399408 4.715528 14 H 6.192258 4.522613 3.329592 3.596508 5.433180 15 H 6.194987 4.444205 3.224325 3.419693 5.317789 16 C 2.151717 4.348713 5.481101 6.421876 4.625236 17 H 2.337082 4.104496 5.110485 6.038260 4.462546 18 H 2.234484 4.512254 5.786848 6.630216 4.538502 19 C 2.954943 5.072957 6.061522 7.088747 5.530226 20 O 3.543863 5.274099 6.024973 7.101063 5.933423 21 O 3.520294 5.733563 6.799343 7.789113 6.069270 22 Cl 4.521888 6.559725 7.660242 8.535642 6.704392 11 12 13 14 15 11 H 0.000000 12 H 2.468491 0.000000 13 H 5.565296 3.793677 0.000000 14 H 4.913615 2.721979 1.764776 0.000000 15 H 5.019892 2.939583 1.763891 1.760724 0.000000 16 C 3.047382 5.382788 7.789759 7.423712 7.700550 17 H 2.922887 4.984238 7.278321 6.825368 7.323699 18 H 3.894192 6.194995 8.260646 8.093474 8.283790 19 C 2.789176 5.233745 8.186745 7.648211 7.760631 20 O 2.307625 4.524294 7.837005 7.054346 7.276009 21 O 3.712787 6.136790 9.014968 8.594706 8.508981 22 Cl 5.237622 7.416331 9.853579 9.339215 9.901636 16 17 18 19 20 16 C 0.000000 17 H 1.073788 0.000000 18 H 1.072311 1.854129 0.000000 19 C 1.536644 2.274753 2.274020 0.000000 20 O 2.356408 2.611230 3.323121 1.256496 0.000000 21 O 2.363906 3.328410 2.625095 1.251278 2.270026 22 Cl 2.516983 2.598693 2.610629 3.240417 3.815341 21 22 21 O 0.000000 22 Cl 3.778475 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.000682 0.456739 -0.873705 2 6 0 3.624611 0.096127 -0.367746 3 6 0 2.528873 0.958318 -0.536630 4 6 0 1.261656 0.661101 -0.065672 5 6 0 0.991003 -0.565601 0.617425 6 8 0 -0.175766 -0.897045 1.058905 7 6 0 2.117233 -1.427386 0.795585 8 6 0 3.379756 -1.096926 0.317903 9 1 0 4.202808 -1.794341 0.477346 10 1 0 1.953463 -2.366688 1.315783 11 1 0 0.439031 1.360595 -0.171856 12 1 0 2.679296 1.905949 -1.053475 13 1 0 5.683477 -0.395792 -0.791055 14 1 0 4.988666 0.761096 -1.928281 15 1 0 5.456362 1.287222 -0.314404 16 6 0 -2.050003 -0.369132 0.143246 17 1 0 -1.590346 -0.651551 -0.785180 18 1 0 -2.385166 -1.130335 0.820068 19 6 0 -2.261453 1.114893 0.481230 20 8 0 -1.792122 1.917560 -0.363896 21 8 0 -2.842162 1.344871 1.565473 22 17 0 -4.147138 -0.992238 -1.101330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3557482 0.2642275 0.2520306 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.2778828085 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002207 -0.000652 0.002154 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45807643 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022130 -0.000077492 -0.000066656 2 6 -0.000167948 0.000040172 0.000210710 3 6 -0.000048479 -0.000332111 0.000027201 4 6 -0.000764995 -0.002583266 0.000709557 5 6 -0.000001018 0.000987779 -0.001372421 6 8 0.001844772 -0.000698519 0.002003034 7 6 0.000275520 0.000393733 0.000485948 8 6 0.000118720 -0.000057949 -0.000215970 9 1 0.000029130 0.000032777 -0.000002627 10 1 0.000016611 0.000094878 -0.000021561 11 1 0.000986218 0.003177941 -0.000547627 12 1 -0.000025379 -0.000037595 -0.000017686 13 1 0.000002969 -0.000016617 0.000011770 14 1 0.000003154 0.000024543 -0.000007336 15 1 0.000017094 0.000037082 0.000036624 16 6 -0.002236083 0.000615619 -0.000499308 17 1 -0.000096010 -0.000115680 -0.000248745 18 1 -0.000117920 -0.000035942 0.000035547 19 6 -0.001570404 0.000324738 -0.000660511 20 8 0.000987855 -0.001758973 0.000124263 21 8 0.000577303 0.000005833 -0.000203281 22 17 0.000191021 -0.000020950 0.000219077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177941 RMS 0.000815811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296706 RMS 0.000319117 Search for a saddle point. Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00299 0.00634 0.00815 0.01454 0.01581 Eigenvalues --- 0.01647 0.01927 0.01959 0.02053 0.02098 Eigenvalues --- 0.02170 0.02178 0.02229 0.02367 0.02640 Eigenvalues --- 0.02868 0.03979 0.04855 0.04947 0.05920 Eigenvalues --- 0.06859 0.07051 0.11324 0.14268 0.15476 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17348 0.19128 0.21141 0.22149 Eigenvalues --- 0.22883 0.23067 0.24019 0.24992 0.25037 Eigenvalues --- 0.28006 0.31392 0.33583 0.33616 0.33878 Eigenvalues --- 0.33972 0.34168 0.34696 0.34779 0.34896 Eigenvalues --- 0.35223 0.37475 0.38946 0.43383 0.44169 Eigenvalues --- 0.46283 0.48029 0.70070 0.79351 0.82766 Eigenvectors required to have negative eigenvalues: D41 R13 R23 D23 D24 1 -0.42268 0.38444 -0.38199 0.31036 0.29774 R19 R15 D46 D47 R14 1 0.27166 0.16588 -0.16532 -0.16104 0.14672 RFO step: Lambda0=9.105462470D-05 Lambda=-1.80497533D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402439 RMS(Int)= 0.00026249 Iteration 2 RMS(Cart)= 0.00039551 RMS(Int)= 0.00012818 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85318 0.00002 0.00000 -0.00002 -0.00002 2.85316 R2 2.06996 -0.00001 0.00000 0.00008 0.00008 2.07004 R3 2.07432 0.00002 0.00000 0.00020 0.00020 2.07452 R4 2.07884 -0.00004 0.00000 0.00013 0.00013 2.07897 R5 2.65406 -0.00003 0.00000 0.00022 0.00025 2.65431 R6 2.64119 -0.00023 0.00000 -0.00039 -0.00033 2.64086 R7 2.61574 -0.00006 0.00000 -0.00001 -0.00004 2.61569 R8 2.05951 -0.00001 0.00000 0.00013 0.00013 2.05964 R9 2.70216 -0.00029 0.00000 0.00265 0.00253 2.70469 R10 2.05040 -0.00013 0.00000 0.00122 0.00110 2.05150 R11 2.43922 0.00090 0.00000 -0.00248 -0.00242 2.43680 R12 2.70093 -0.00040 0.00000 0.00122 0.00120 2.70212 R13 4.06616 -0.00130 0.00000 0.04166 0.04174 4.10790 R14 4.41645 -0.00026 0.00000 0.00968 0.00965 4.42610 R15 4.22256 -0.00025 0.00000 0.01533 0.01537 4.23793 R16 2.62621 0.00007 0.00000 -0.00024 -0.00020 2.62600 R17 2.05252 -0.00002 0.00000 0.00007 0.00007 2.05259 R18 2.06078 -0.00002 0.00000 0.00014 0.00014 2.06092 R19 4.36078 -0.00050 0.00000 0.02470 0.02459 4.38537 R20 2.02917 0.00001 0.00000 -0.00009 -0.00007 2.02909 R21 2.02637 0.00004 0.00000 -0.00011 -0.00006 2.02631 R22 2.90384 0.00067 0.00000 0.00081 0.00089 2.90473 R23 4.75641 0.00019 0.00000 -0.05840 -0.05840 4.69801 R24 2.37443 0.00064 0.00000 0.00003 0.00006 2.37449 R25 2.36457 -0.00015 0.00000 -0.00000 -0.00000 2.36457 A1 1.93579 -0.00001 0.00000 -0.00006 -0.00006 1.93573 A2 1.95864 0.00001 0.00000 0.00023 0.00023 1.95887 A3 1.96867 -0.00003 0.00000 0.00031 0.00031 1.96898 A4 1.87037 0.00001 0.00000 -0.00012 -0.00012 1.87025 A5 1.86606 0.00002 0.00000 -0.00016 -0.00016 1.86590 A6 1.85841 0.00001 0.00000 -0.00024 -0.00024 1.85818 A7 2.12250 -0.00002 0.00000 0.00012 0.00011 2.12261 A8 2.12697 -0.00000 0.00000 0.00019 0.00019 2.12716 A9 2.03346 0.00002 0.00000 -0.00029 -0.00028 2.03318 A10 2.14304 -0.00004 0.00000 0.00086 0.00076 2.14380 A11 2.07502 -0.00001 0.00000 -0.00068 -0.00063 2.07439 A12 2.06510 0.00005 0.00000 -0.00017 -0.00013 2.06497 A13 2.11768 -0.00004 0.00000 -0.00026 -0.00015 2.11753 A14 2.12042 0.00013 0.00000 -0.00380 -0.00343 2.11700 A15 2.04464 -0.00008 0.00000 0.00420 0.00371 2.04834 A16 2.15888 0.00023 0.00000 0.00125 0.00096 2.15984 A17 2.01270 0.00014 0.00000 -0.00135 -0.00133 2.01137 A18 2.11159 -0.00037 0.00000 0.00010 0.00037 2.11196 A19 2.18807 0.00000 0.00000 0.00178 0.00168 2.18974 A20 1.82376 -0.00002 0.00000 0.00023 0.00019 1.82395 A21 2.65521 0.00013 0.00000 -0.00191 -0.00201 2.65320 A22 0.83409 0.00015 0.00000 -0.00252 -0.00256 0.83152 A23 2.12896 -0.00002 0.00000 0.00099 0.00092 2.12988 A24 2.05141 0.00002 0.00000 -0.00056 -0.00053 2.05088 A25 2.10278 -0.00001 0.00000 -0.00041 -0.00038 2.10240 A26 2.13028 -0.00005 0.00000 0.00017 0.00019 2.13047 A27 2.07763 0.00001 0.00000 -0.00025 -0.00026 2.07737 A28 2.07525 0.00004 0.00000 0.00009 0.00008 2.07532 A29 2.68324 0.00023 0.00000 0.01023 0.00944 2.69268 A30 1.83714 -0.00073 0.00000 -0.00634 -0.00628 1.83086 A31 2.63712 0.00079 0.00000 0.00375 0.00371 2.64083 A32 2.08614 0.00035 0.00000 0.00008 -0.00016 2.08598 A33 2.09796 -0.00022 0.00000 0.00057 0.00032 2.09828 A34 1.43439 0.00001 0.00000 0.01461 0.01463 1.44903 A35 2.09870 -0.00014 0.00000 0.00033 0.00020 2.09890 A36 1.44642 0.00000 0.00000 0.01459 0.01460 1.46102 A37 1.80615 -0.00007 0.00000 0.00280 0.00278 1.80893 A38 2.00160 0.00109 0.00000 0.00255 0.00244 2.00404 A39 2.01745 0.00013 0.00000 0.00079 0.00085 2.01830 A40 2.26368 -0.00121 0.00000 -0.00339 -0.00333 2.26034 A41 1.72236 -0.00054 0.00000 0.01015 0.00950 1.73186 D1 -2.98741 -0.00002 0.00000 -0.00168 -0.00168 -2.98909 D2 0.17929 -0.00002 0.00000 -0.00279 -0.00279 0.17650 D3 -0.89604 -0.00001 0.00000 -0.00172 -0.00172 -0.89776 D4 2.27066 -0.00001 0.00000 -0.00283 -0.00283 2.26783 D5 1.20310 -0.00002 0.00000 -0.00164 -0.00164 1.20145 D6 -1.91339 -0.00002 0.00000 -0.00275 -0.00275 -1.91614 D7 -3.12476 0.00002 0.00000 0.00155 0.00155 -3.12320 D8 0.00892 0.00001 0.00000 0.00225 0.00225 0.01117 D9 -0.00699 0.00002 0.00000 0.00262 0.00262 -0.00438 D10 3.12669 0.00001 0.00000 0.00332 0.00331 3.13000 D11 3.13152 -0.00004 0.00000 -0.00187 -0.00187 3.12965 D12 -0.01791 -0.00003 0.00000 -0.00145 -0.00145 -0.01937 D13 0.01383 -0.00003 0.00000 -0.00294 -0.00294 0.01089 D14 -3.13561 -0.00003 0.00000 -0.00252 -0.00252 -3.13813 D15 -0.01156 0.00004 0.00000 0.00182 0.00182 -0.00974 D16 3.09705 0.00004 0.00000 0.00692 0.00690 3.10395 D17 3.13790 0.00005 0.00000 0.00112 0.00113 3.13903 D18 -0.03668 0.00005 0.00000 0.00622 0.00621 -0.03046 D19 -3.12447 -0.00017 0.00000 -0.00482 -0.00480 -3.12927 D20 0.02219 -0.00007 0.00000 -0.00568 -0.00566 0.01653 D21 0.04873 -0.00017 0.00000 -0.00957 -0.00956 0.03917 D22 -3.08779 -0.00008 0.00000 -0.01042 -0.01043 -3.09822 D23 2.67259 0.00055 0.00000 0.08461 0.08467 2.75726 D24 -0.50066 0.00055 0.00000 0.08943 0.08949 -0.41117 D25 0.57326 0.00045 0.00000 -0.01228 -0.01223 0.56103 D26 0.91478 0.00052 0.00000 -0.01704 -0.01705 0.89774 D27 0.82191 0.00030 0.00000 -0.01005 -0.01013 0.81178 D28 -2.57368 0.00035 0.00000 -0.01138 -0.01132 -2.58500 D29 -2.23216 0.00042 0.00000 -0.01615 -0.01614 -2.24829 D30 -2.32504 0.00020 0.00000 -0.00916 -0.00921 -2.33425 D31 -0.01556 0.00006 0.00000 0.00537 0.00536 -0.01020 D32 3.13514 0.00005 0.00000 0.00377 0.00377 3.13891 D33 3.13095 0.00015 0.00000 0.00453 0.00452 3.13547 D34 -0.00152 0.00014 0.00000 0.00293 0.00292 0.00140 D35 -1.31281 0.00024 0.00000 -0.00627 -0.00625 -1.31906 D36 1.93632 0.00036 0.00000 -0.01019 -0.01022 1.92610 D37 -0.00231 -0.00000 0.00000 -0.00115 -0.00115 -0.00346 D38 -3.13607 -0.00001 0.00000 -0.00157 -0.00157 -3.13763 D39 3.12991 0.00001 0.00000 0.00050 0.00049 3.13040 D40 -0.00385 0.00000 0.00000 0.00008 0.00007 -0.00378 D41 0.71644 -0.00102 0.00000 -0.10391 -0.10395 0.61250 D42 1.57956 0.00021 0.00000 -0.00250 -0.00257 1.57699 D43 -1.53275 -0.00005 0.00000 -0.00122 -0.00123 -1.53398 D44 -0.06681 0.00015 0.00000 0.01873 0.01867 -0.04815 D45 3.10405 -0.00012 0.00000 0.02001 0.02001 3.12406 D46 3.10484 0.00030 0.00000 -0.01918 -0.01924 3.08560 D47 -0.00748 0.00004 0.00000 -0.01790 -0.01790 -0.02537 D48 -1.61540 0.00023 0.00000 -0.00024 -0.00030 -1.61570 D49 1.55547 -0.00003 0.00000 0.00104 0.00105 1.55651 D50 -1.09567 -0.00016 0.00000 0.01868 0.01874 -1.07693 D51 2.01160 0.00018 0.00000 0.01729 0.01728 2.02888 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.065973 0.001800 NO RMS Displacement 0.014061 0.001200 NO Predicted change in Energy=-4.397470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010311 0.020376 0.036955 2 6 0 0.022334 -0.007547 1.546476 3 6 0 1.222254 -0.090560 2.271875 4 6 0 1.261409 -0.139207 3.654631 5 6 0 0.062408 -0.095201 4.434998 6 8 0 0.045144 -0.124162 5.724056 7 6 0 -1.151834 -0.020378 3.683574 8 6 0 -1.157772 0.019214 2.294530 9 1 0 -2.113624 0.079919 1.772942 10 1 0 -2.084503 0.012271 4.239322 11 1 0 2.201190 -0.238055 4.189027 12 1 0 2.165269 -0.124996 1.726481 13 1 0 -0.993420 0.241442 -0.341981 14 1 0 0.685569 0.784400 -0.369786 15 1 0 0.317353 -0.936910 -0.409862 16 6 0 1.573952 0.710095 7.024899 17 1 0 1.540469 1.559363 6.368729 18 1 0 0.781225 0.555911 7.730300 19 6 0 2.744729 -0.282786 6.946208 20 8 0 3.583202 -0.039137 6.042628 21 8 0 2.707342 -1.229850 7.763133 22 17 0 2.347337 2.398993 8.677196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509828 0.000000 3 C 2.544795 1.404601 0.000000 4 C 3.831226 2.448869 1.384165 0.000000 5 C 4.399870 2.890129 2.454458 1.431262 0.000000 6 O 5.689044 4.179269 3.647501 2.400426 1.289498 7 C 3.827541 2.438446 2.762990 2.416340 1.429903 8 C 2.541863 1.397480 2.382664 2.779822 2.466483 9 H 2.743774 2.149710 3.377289 3.870351 3.442721 10 H 4.695552 3.419148 3.849164 3.399991 2.158488 11 H 4.701749 3.432728 2.157671 1.085606 2.157614 12 H 2.742166 2.153686 1.089916 2.129537 3.429136 13 H 1.095417 2.158708 3.442627 4.604569 4.903838 14 H 1.097791 2.176953 2.834072 4.169002 4.924224 15 H 1.100143 2.185866 2.954128 4.248256 4.924037 16 C 7.193890 5.738958 4.832802 3.489656 3.104972 17 H 6.693373 5.292832 4.428060 3.213929 2.943053 18 H 7.750398 6.255643 5.514239 4.162312 3.435063 19 C 7.436850 6.053453 4.919784 3.613217 3.679159 20 O 6.988362 5.735517 4.449190 3.332156 3.870866 21 O 8.278338 6.881142 5.801498 4.489990 4.399953 22 Cl 9.261387 7.876816 6.963607 5.731305 5.425693 6 7 8 9 10 6 O 0.000000 7 C 2.367930 0.000000 8 C 3.637199 1.389621 0.000000 9 H 4.507020 2.141404 1.090592 0.000000 10 H 2.599701 1.086183 2.154320 2.467479 0.000000 11 H 2.649117 3.397887 3.864963 4.955421 4.293293 12 H 4.524989 3.852833 3.374326 4.284048 4.939005 13 H 6.165151 4.037169 2.650959 2.398717 4.715010 14 H 6.194396 4.522548 3.328963 3.594865 5.432620 15 H 6.193513 4.444632 3.225508 3.421728 5.318343 16 C 2.173806 4.373552 5.505999 6.448131 4.650881 17 H 2.342191 4.117540 5.123638 6.054949 4.479765 18 H 2.242617 4.521594 5.796150 6.640544 4.549161 19 C 2.967588 5.088895 6.079378 7.106183 5.543986 20 O 3.553388 5.290184 6.043880 7.120268 5.947893 21 O 3.530960 5.744464 6.812114 7.799974 6.076339 22 Cl 4.515246 6.560017 7.660781 8.540902 6.710617 11 12 13 14 15 11 H 0.000000 12 H 2.465402 0.000000 13 H 5.564664 3.793432 0.000000 14 H 4.911752 2.722288 1.764817 0.000000 15 H 5.018668 2.939040 1.763872 1.760709 0.000000 16 C 3.055255 5.396319 7.815494 7.448229 7.717988 17 H 2.901442 4.977741 7.293226 6.836594 7.326438 18 H 3.897088 6.198794 8.271032 8.103873 8.288904 19 C 2.810602 5.254163 8.207696 7.674816 7.773790 20 O 2.320638 4.543900 7.860497 7.084741 7.287413 21 O 3.743538 6.160821 9.030682 8.619115 8.520312 22 Cl 5.207595 7.397034 9.857040 9.338965 9.890587 16 17 18 19 20 16 C 0.000000 17 H 1.073748 0.000000 18 H 1.072278 1.853980 0.000000 19 C 1.537115 2.275354 2.274547 0.000000 20 O 2.358662 2.614250 3.324664 1.256526 0.000000 21 O 2.364942 3.329515 2.626775 1.251278 2.268274 22 Cl 2.486079 2.585543 2.597359 3.216547 3.796418 21 22 21 O 0.000000 22 Cl 3.759471 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.007262 0.476702 -0.859728 2 6 0 3.630326 0.105240 -0.364103 3 6 0 2.529082 0.959086 -0.540488 4 6 0 1.260847 0.653466 -0.077789 5 6 0 0.994545 -0.574809 0.606998 6 8 0 -0.170082 -0.912585 1.045586 7 6 0 2.126242 -1.429883 0.787918 8 6 0 3.389125 -1.090473 0.317838 9 1 0 4.215921 -1.782753 0.480772 10 1 0 1.966117 -2.371146 1.305776 11 1 0 0.434536 1.347321 -0.197427 12 1 0 2.676144 1.907154 -1.057650 13 1 0 5.696359 -0.370174 -0.770935 14 1 0 5.001179 0.780025 -1.914764 15 1 0 5.452070 1.311420 -0.297849 16 6 0 -2.067068 -0.375919 0.129689 17 1 0 -1.591786 -0.641208 -0.795873 18 1 0 -2.386622 -1.149315 0.800155 19 6 0 -2.278331 1.102090 0.495176 20 8 0 -1.809590 1.922520 -0.333095 21 8 0 -2.857848 1.313131 1.583899 22 17 0 -4.136232 -0.974639 -1.111553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3610892 0.2636336 0.2517621 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.1778228272 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 -0.005849 0.000343 -0.000870 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45820290 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003594 -0.000061729 -0.000031654 2 6 -0.000029921 0.000055880 0.000027877 3 6 -0.000079272 -0.000293177 -0.000007535 4 6 -0.000480450 -0.002091027 0.000629898 5 6 -0.000057667 0.000726357 -0.000799223 6 8 0.001400586 -0.000878012 0.000959800 7 6 0.000168709 0.000329408 0.000157118 8 6 -0.000043056 -0.000045852 -0.000107652 9 1 0.000002836 0.000018808 -0.000006537 10 1 0.000029735 0.000051518 0.000012238 11 1 0.000373101 0.002651219 -0.000278864 12 1 0.000001858 -0.000030317 -0.000005439 13 1 -0.000001092 -0.000008715 0.000013923 14 1 0.000008773 0.000028767 -0.000033256 15 1 0.000013584 0.000028989 0.000027637 16 6 -0.000581732 0.001943422 0.000981390 17 1 -0.000229280 -0.000351603 -0.000442820 18 1 -0.000318097 -0.000332444 -0.000258086 19 6 -0.001076799 -0.000237011 -0.000952585 20 8 0.000581581 -0.001056906 0.000080590 21 8 0.000196463 0.000171390 0.000256408 22 17 0.000116545 -0.000618967 -0.000223230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651219 RMS 0.000642577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979532 RMS 0.000227737 Search for a saddle point. Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00442 0.00598 0.00762 0.01167 0.01485 Eigenvalues --- 0.01631 0.01928 0.01957 0.02050 0.02098 Eigenvalues --- 0.02140 0.02170 0.02179 0.02350 0.02637 Eigenvalues --- 0.02743 0.03970 0.04660 0.04951 0.05910 Eigenvalues --- 0.06859 0.07051 0.11325 0.14251 0.15402 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17904 0.18990 0.21309 0.22147 Eigenvalues --- 0.22898 0.22941 0.24025 0.24991 0.25037 Eigenvalues --- 0.28021 0.31392 0.33606 0.33616 0.33877 Eigenvalues --- 0.33998 0.34168 0.34696 0.34779 0.34932 Eigenvalues --- 0.35223 0.37467 0.38947 0.43383 0.44168 Eigenvalues --- 0.46282 0.48028 0.70035 0.79359 0.82765 Eigenvectors required to have negative eigenvalues: D41 R23 D24 D23 R13 1 -0.45248 -0.44299 0.35388 0.34762 0.33467 R19 D47 D46 A36 D26 1 0.19548 -0.16884 -0.16649 0.11000 -0.10938 RFO step: Lambda0=9.870205317D-05 Lambda=-1.85014591D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02683535 RMS(Int)= 0.00029002 Iteration 2 RMS(Cart)= 0.00031935 RMS(Int)= 0.00006852 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85316 0.00002 0.00000 0.00018 0.00018 2.85334 R2 2.07004 -0.00001 0.00000 -0.00010 -0.00010 2.06994 R3 2.07452 0.00004 0.00000 0.00008 0.00008 2.07460 R4 2.07897 -0.00003 0.00000 -0.00033 -0.00033 2.07864 R5 2.65431 -0.00000 0.00000 -0.00019 -0.00018 2.65413 R6 2.64086 -0.00004 0.00000 -0.00044 -0.00041 2.64044 R7 2.61569 0.00003 0.00000 0.00006 0.00005 2.61574 R8 2.05964 0.00001 0.00000 -0.00010 -0.00010 2.05954 R9 2.70469 -0.00045 0.00000 -0.00255 -0.00257 2.70212 R10 2.05150 -0.00027 0.00000 -0.00044 -0.00043 2.05106 R11 2.43680 0.00052 0.00000 0.00345 0.00344 2.44024 R12 2.70212 -0.00014 0.00000 -0.00222 -0.00223 2.69989 R13 4.10790 -0.00050 0.00000 -0.08243 -0.08252 4.02538 R14 4.42610 -0.00015 0.00000 -0.05145 -0.05145 4.37465 R15 4.23793 -0.00015 0.00000 -0.04823 -0.04815 4.18978 R16 2.62600 0.00008 0.00000 0.00041 0.00042 2.62643 R17 2.05259 -0.00002 0.00000 -0.00016 -0.00016 2.05243 R18 2.06092 0.00000 0.00000 -0.00015 -0.00015 2.06077 R19 4.38537 -0.00032 0.00000 -0.07444 -0.07443 4.31094 R20 2.02909 -0.00002 0.00000 -0.00039 -0.00042 2.02867 R21 2.02631 0.00001 0.00000 -0.00024 -0.00024 2.02607 R22 2.90473 0.00020 0.00000 0.00233 0.00236 2.90709 R23 4.69801 -0.00053 0.00000 0.03631 0.03631 4.73431 R24 2.37449 0.00038 0.00000 0.00062 0.00060 2.37509 R25 2.36457 0.00003 0.00000 -0.00012 -0.00012 2.36445 A1 1.93573 -0.00002 0.00000 -0.00013 -0.00013 1.93560 A2 1.95887 0.00004 0.00000 0.00019 0.00019 1.95907 A3 1.96898 -0.00003 0.00000 -0.00064 -0.00064 1.96834 A4 1.87025 -0.00000 0.00000 0.00016 0.00016 1.87042 A5 1.86590 0.00002 0.00000 0.00035 0.00035 1.86625 A6 1.85818 -0.00001 0.00000 0.00011 0.00011 1.85828 A7 2.12261 0.00001 0.00000 -0.00028 -0.00028 2.12233 A8 2.12716 0.00004 0.00000 -0.00006 -0.00007 2.12709 A9 2.03318 -0.00005 0.00000 0.00042 0.00042 2.03360 A10 2.14380 0.00002 0.00000 -0.00021 -0.00025 2.14356 A11 2.07439 -0.00001 0.00000 0.00009 0.00010 2.07449 A12 2.06497 -0.00001 0.00000 0.00014 0.00015 2.06513 A13 2.11753 0.00003 0.00000 -0.00077 -0.00077 2.11675 A14 2.11700 0.00009 0.00000 0.00258 0.00270 2.11969 A15 2.04834 -0.00012 0.00000 -0.00153 -0.00170 2.04664 A16 2.15984 -0.00000 0.00000 -0.00011 -0.00027 2.15958 A17 2.01137 0.00005 0.00000 0.00192 0.00193 2.01331 A18 2.11196 -0.00005 0.00000 -0.00182 -0.00168 2.11028 A19 2.18974 0.00010 0.00000 -0.00294 -0.00298 2.18677 A20 1.82395 0.00005 0.00000 -0.00444 -0.00449 1.81946 A21 2.65320 0.00015 0.00000 0.00553 0.00553 2.65873 A22 0.83152 0.00010 0.00000 0.01053 0.01062 0.84214 A23 2.12988 0.00004 0.00000 -0.00052 -0.00056 2.12932 A24 2.05088 -0.00004 0.00000 0.00025 0.00027 2.05115 A25 2.10240 0.00000 0.00000 0.00030 0.00032 2.10271 A26 2.13047 -0.00009 0.00000 -0.00067 -0.00067 2.12980 A27 2.07737 0.00004 0.00000 0.00027 0.00027 2.07763 A28 2.07532 0.00005 0.00000 0.00040 0.00040 2.07573 A29 2.69268 0.00036 0.00000 -0.00025 -0.00053 2.69214 A30 1.83086 -0.00060 0.00000 -0.00849 -0.00858 1.82228 A31 2.64083 0.00098 0.00000 0.00951 0.00953 2.65036 A32 2.08598 0.00027 0.00000 0.00183 0.00170 2.08768 A33 2.09828 -0.00008 0.00000 0.00092 0.00082 2.09911 A34 1.44903 0.00042 0.00000 -0.00142 -0.00145 1.44758 A35 2.09890 -0.00020 0.00000 -0.00262 -0.00255 2.09635 A36 1.46102 0.00037 0.00000 -0.01239 -0.01238 1.44864 A37 1.80893 -0.00039 0.00000 -0.00175 -0.00172 1.80721 A38 2.00404 0.00054 0.00000 0.00416 0.00397 2.00801 A39 2.01830 -0.00025 0.00000 -0.00101 -0.00091 2.01739 A40 2.26034 -0.00028 0.00000 -0.00307 -0.00298 2.25737 A41 1.73186 -0.00038 0.00000 -0.02069 -0.02092 1.71094 D1 -2.98909 -0.00002 0.00000 -0.01165 -0.01165 -3.00074 D2 0.17650 -0.00001 0.00000 -0.01572 -0.01572 0.16078 D3 -0.89776 -0.00002 0.00000 -0.01140 -0.01140 -0.90916 D4 2.26783 -0.00001 0.00000 -0.01546 -0.01546 2.25237 D5 1.20145 -0.00001 0.00000 -0.01158 -0.01158 1.18988 D6 -1.91614 -0.00001 0.00000 -0.01564 -0.01564 -1.93178 D7 -3.12320 0.00001 0.00000 0.00050 0.00049 -3.12271 D8 0.01117 0.00002 0.00000 0.00241 0.00242 0.01359 D9 -0.00438 0.00000 0.00000 0.00435 0.00435 -0.00003 D10 3.13000 0.00001 0.00000 0.00626 0.00627 3.13627 D11 3.12965 -0.00003 0.00000 0.00008 0.00007 3.12972 D12 -0.01937 -0.00002 0.00000 -0.00081 -0.00080 -0.02017 D13 0.01089 -0.00002 0.00000 -0.00378 -0.00379 0.00710 D14 -3.13813 -0.00002 0.00000 -0.00467 -0.00466 3.14039 D15 -0.00974 0.00004 0.00000 0.00336 0.00338 -0.00636 D16 3.10395 0.00006 0.00000 0.01556 0.01560 3.11955 D17 3.13903 0.00003 0.00000 0.00146 0.00146 3.14049 D18 -0.03046 0.00005 0.00000 0.01366 0.01368 -0.01678 D19 -3.12927 -0.00012 0.00000 -0.01458 -0.01464 3.13927 D20 0.01653 -0.00006 0.00000 -0.01102 -0.01105 0.00548 D21 0.03917 -0.00014 0.00000 -0.02638 -0.02644 0.01273 D22 -3.09822 -0.00008 0.00000 -0.02282 -0.02284 -3.12106 D23 2.75726 0.00043 0.00000 -0.03163 -0.03180 2.72546 D24 -0.41117 0.00045 0.00000 -0.01989 -0.02004 -0.43121 D25 0.56103 0.00030 0.00000 0.02819 0.02821 0.58924 D26 0.89774 0.00028 0.00000 0.03676 0.03677 0.93451 D27 0.81178 0.00027 0.00000 0.02527 0.02521 0.83699 D28 -2.58500 0.00024 0.00000 0.02443 0.02443 -2.56057 D29 -2.24829 0.00022 0.00000 0.03301 0.03299 -2.21530 D30 -2.33425 0.00021 0.00000 0.02152 0.02143 -2.31282 D31 -0.01020 0.00005 0.00000 0.01163 0.01165 0.00145 D32 3.13891 0.00003 0.00000 0.00739 0.00740 -3.13688 D33 3.13547 0.00010 0.00000 0.01508 0.01513 -3.13258 D34 0.00140 0.00008 0.00000 0.01085 0.01088 0.01228 D35 -1.31906 -0.00002 0.00000 0.00945 0.00943 -1.30963 D36 1.92610 0.00029 0.00000 0.02502 0.02508 1.95117 D37 -0.00346 -0.00001 0.00000 -0.00450 -0.00449 -0.00795 D38 -3.13763 -0.00001 0.00000 -0.00362 -0.00362 -3.14126 D39 3.13040 0.00001 0.00000 -0.00015 -0.00012 3.13028 D40 -0.00378 0.00001 0.00000 0.00074 0.00075 -0.00303 D41 0.61250 -0.00073 0.00000 0.05772 0.05742 0.66991 D42 1.57699 0.00020 0.00000 0.02317 0.02309 1.60008 D43 -1.53398 -0.00012 0.00000 0.02077 0.02072 -1.51326 D44 -0.04815 0.00039 0.00000 0.01394 0.01393 -0.03422 D45 3.12406 0.00007 0.00000 0.01154 0.01156 3.13562 D46 3.08560 -0.00001 0.00000 0.03276 0.03270 3.11831 D47 -0.02537 -0.00033 0.00000 0.03037 0.03034 0.00496 D48 -1.61570 0.00015 0.00000 0.01641 0.01644 -1.59925 D49 1.55651 -0.00017 0.00000 0.01402 0.01407 1.57059 D50 -1.07693 -0.00017 0.00000 -0.03614 -0.03612 -1.11305 D51 2.02888 0.00021 0.00000 -0.03327 -0.03329 1.99559 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.141353 0.001800 NO RMS Displacement 0.026872 0.001200 NO Predicted change in Energy=-4.380438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013128 0.007147 0.046358 2 6 0 0.028580 -0.012584 1.556070 3 6 0 1.229557 -0.102965 2.278653 4 6 0 1.271650 -0.144953 3.661566 5 6 0 0.075284 -0.090050 4.442789 6 8 0 0.059214 -0.128169 5.733446 7 6 0 -1.139279 0.002328 3.696096 8 6 0 -1.149032 0.034278 2.306652 9 1 0 -2.105277 0.105783 1.787326 10 1 0 -2.069425 0.050725 4.254751 11 1 0 2.211417 -0.235274 4.197032 12 1 0 2.170865 -0.147013 1.731111 13 1 0 -0.991927 0.223967 -0.331368 14 1 0 0.685960 0.770230 -0.366237 15 1 0 0.321242 -0.952008 -0.395251 16 6 0 1.549454 0.703964 7.007899 17 1 0 1.500709 1.567138 6.371489 18 1 0 0.772768 0.530946 7.726457 19 6 0 2.733370 -0.272488 6.900908 20 8 0 3.574738 0.006850 6.009994 21 8 0 2.705070 -1.244445 7.688332 22 17 0 2.322277 2.379788 8.702256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509921 0.000000 3 C 2.544596 1.404508 0.000000 4 C 3.831024 2.448644 1.384190 0.000000 5 C 4.397945 2.888135 2.452753 1.429900 0.000000 6 O 5.688885 4.179087 3.647730 2.400619 1.291320 7 C 3.827356 2.437996 2.762538 2.415670 1.428722 8 C 2.541709 1.397261 2.382710 2.779859 2.465256 9 H 2.743782 2.149613 3.377292 3.870307 3.441610 10 H 4.695690 3.418847 3.848619 3.398962 2.157534 11 H 4.703120 3.433518 2.159104 1.085377 2.155121 12 H 2.741894 2.153624 1.089864 2.129613 3.427521 13 H 1.095365 2.158660 3.442977 4.604715 4.902052 14 H 1.097831 2.177203 2.837854 4.171785 4.923386 15 H 1.099969 2.185366 2.948843 4.244099 4.920376 16 C 7.163024 5.705168 4.808247 3.463493 3.063238 17 H 6.682347 5.277400 4.428778 3.213629 2.915132 18 H 7.735331 6.238823 5.503550 4.150791 3.413883 19 C 7.379889 5.995892 4.863684 3.556153 3.625059 20 O 6.946224 5.693246 4.408496 3.292776 3.835584 21 O 8.198342 6.803361 5.722302 4.413437 4.333816 22 Cl 9.267479 7.877339 6.972860 5.734692 5.412221 6 7 8 9 10 6 O 0.000000 7 C 2.367321 0.000000 8 C 3.637192 1.389846 0.000000 9 H 4.506841 2.141789 1.090512 0.000000 10 H 2.598007 1.086099 2.154643 2.468300 0.000000 11 H 2.646511 3.396255 3.865076 4.955486 4.290773 12 H 4.525275 3.852340 3.374290 4.283977 4.938413 13 H 6.165295 4.036248 2.649493 2.396326 4.714181 14 H 6.197263 4.519261 3.324629 3.587524 5.428017 15 H 6.189370 4.447808 3.230286 3.430825 5.323841 16 C 2.130139 4.323149 5.461871 6.400724 4.593782 17 H 2.314968 4.071351 5.088585 6.012757 4.418817 18 H 2.217134 4.492123 5.771853 6.613409 4.512362 19 C 2.921456 5.034257 6.022818 7.050128 5.493036 20 O 3.528969 5.251295 6.002458 7.078367 5.910954 21 O 3.473933 5.680793 6.741789 7.732039 6.021856 22 Cl 4.497237 6.534243 7.645598 8.520011 6.670223 11 12 13 14 15 11 H 0.000000 12 H 2.467833 0.000000 13 H 5.565853 3.794035 0.000000 14 H 4.915433 2.728579 1.764915 0.000000 15 H 5.017522 2.930961 1.763920 1.760672 0.000000 16 C 3.036666 5.380968 7.781636 7.424816 7.684880 17 H 2.912397 4.992047 7.276375 6.833435 7.316147 18 H 3.887627 6.193423 8.254509 8.096696 8.268323 19 C 2.754045 5.201822 8.150467 7.621715 7.714534 20 O 2.281250 4.505927 7.817572 7.041598 7.247883 21 O 3.667601 6.080972 8.952073 8.544695 8.432821 22 Cl 5.210363 7.416503 9.860927 9.354452 9.892909 16 17 18 19 20 16 C 0.000000 17 H 1.073529 0.000000 18 H 1.072148 1.854598 0.000000 19 C 1.538363 2.276831 2.273982 0.000000 20 O 2.362955 2.620453 3.327455 1.256845 0.000000 21 O 2.365320 3.330100 2.624359 1.251215 2.266910 22 Cl 2.505292 2.601509 2.602188 3.232402 3.801022 21 22 21 O 0.000000 22 Cl 3.782809 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.998753 0.466431 -0.842806 2 6 0 3.617208 0.097140 -0.358225 3 6 0 2.523299 0.962210 -0.524532 4 6 0 1.251227 0.658792 -0.070932 5 6 0 0.975585 -0.575662 0.595971 6 8 0 -0.191125 -0.905879 1.040102 7 6 0 2.096266 -1.446847 0.758317 8 6 0 3.363852 -1.109777 0.298662 9 1 0 4.183760 -1.812878 0.449045 10 1 0 1.925543 -2.396680 1.256595 11 1 0 0.425777 1.352800 -0.193518 12 1 0 2.678999 1.916475 -1.027462 13 1 0 5.684024 -0.383529 -0.754511 14 1 0 5.000770 0.776237 -1.896015 15 1 0 5.442352 1.296048 -0.272818 16 6 0 -2.046519 -0.379447 0.135737 17 1 0 -1.586784 -0.665732 -0.791166 18 1 0 -2.384758 -1.136487 0.815433 19 6 0 -2.232850 1.107794 0.482083 20 8 0 -1.778554 1.913369 -0.368988 21 8 0 -2.784133 1.341860 1.580646 22 17 0 -4.154125 -0.966168 -1.085019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3701114 0.2661171 0.2533731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 795.0656993153 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.001191 -0.000925 0.002336 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45830136 A.U. after 15 cycles NFock= 15 Conv=0.94D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003521 -0.000028808 -0.000044763 2 6 -0.000010738 -0.000014429 0.000076366 3 6 -0.000029346 -0.000173273 -0.000045321 4 6 -0.000628429 -0.001335210 0.000711008 5 6 0.000102822 0.000513083 -0.001605062 6 8 0.001311480 -0.000403493 0.001523116 7 6 0.000137641 0.000048703 0.000419404 8 6 -0.000016796 -0.000034494 -0.000135488 9 1 0.000015027 0.000005824 0.000032165 10 1 -0.000019009 0.000002947 -0.000012694 11 1 0.000604248 0.002039424 -0.000638277 12 1 -0.000007614 -0.000007224 0.000019188 13 1 0.000008663 0.000000453 0.000016242 14 1 -0.000003973 0.000012598 -0.000011518 15 1 0.000003388 0.000041295 0.000068855 16 6 -0.002338305 -0.001308689 -0.001947297 17 1 0.000402228 0.000521927 0.000312719 18 1 0.000330970 0.000351256 0.000408777 19 6 -0.000193754 0.000037122 0.000155324 20 8 0.000014899 -0.000835453 -0.000054358 21 8 -0.000097308 0.000131688 0.000214987 22 17 0.000417424 0.000434754 0.000536628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338305 RMS 0.000655153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130447 RMS 0.000240724 Search for a saddle point. Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00649 0.00410 0.00715 0.01080 0.01483 Eigenvalues --- 0.01630 0.01928 0.02048 0.02097 0.02111 Eigenvalues --- 0.02170 0.02177 0.02285 0.02345 0.02630 Eigenvalues --- 0.02709 0.03963 0.04639 0.04946 0.05907 Eigenvalues --- 0.06859 0.07051 0.11318 0.14240 0.15377 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17708 0.18955 0.21263 0.22145 Eigenvalues --- 0.22892 0.22933 0.24019 0.24991 0.25046 Eigenvalues --- 0.28004 0.31392 0.33574 0.33616 0.33877 Eigenvalues --- 0.33970 0.34168 0.34696 0.34779 0.34886 Eigenvalues --- 0.35223 0.37444 0.38945 0.43384 0.44168 Eigenvalues --- 0.46282 0.48029 0.70003 0.79301 0.82765 Eigenvectors required to have negative eigenvalues: R23 R13 D41 R19 D23 1 -0.46750 0.42883 -0.33407 0.27260 0.22940 D47 D24 D46 R14 R15 1 -0.22006 0.21390 -0.21277 0.14990 0.14828 RFO step: Lambda0=1.094884820D-04 Lambda=-2.75745455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02021972 RMS(Int)= 0.00050186 Iteration 2 RMS(Cart)= 0.00080913 RMS(Int)= 0.00023134 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00023134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85334 -0.00003 0.00000 -0.00015 -0.00015 2.85319 R2 2.06994 -0.00001 0.00000 0.00002 0.00002 2.06996 R3 2.07460 0.00001 0.00000 0.00034 0.00034 2.07494 R4 2.07864 -0.00006 0.00000 -0.00018 -0.00018 2.07846 R5 2.65413 -0.00002 0.00000 0.00030 0.00035 2.65448 R6 2.64044 -0.00003 0.00000 -0.00006 0.00006 2.64050 R7 2.61574 -0.00003 0.00000 0.00010 0.00003 2.61577 R8 2.05954 -0.00002 0.00000 0.00011 0.00011 2.05966 R9 2.70212 -0.00047 0.00000 0.00037 0.00012 2.70224 R10 2.05106 -0.00013 0.00000 0.00077 0.00053 2.05160 R11 2.44024 0.00102 0.00000 -0.00097 -0.00088 2.43936 R12 2.69989 -0.00029 0.00000 0.00054 0.00049 2.70039 R13 4.02538 -0.00113 0.00000 0.00682 0.00701 4.03239 R14 4.37465 0.00013 0.00000 0.00084 0.00080 4.37545 R15 4.18978 0.00006 0.00000 0.00261 0.00268 4.19245 R16 2.62643 0.00005 0.00000 -0.00002 0.00005 2.62648 R17 2.05243 0.00001 0.00000 0.00010 0.00010 2.05253 R18 2.06077 -0.00003 0.00000 0.00008 0.00008 2.06085 R19 4.31094 -0.00019 0.00000 0.00142 0.00121 4.31215 R20 2.02867 0.00014 0.00000 0.00029 0.00028 2.02895 R21 2.02607 -0.00015 0.00000 -0.00066 -0.00060 2.02547 R22 2.90709 -0.00004 0.00000 -0.00146 -0.00133 2.90575 R23 4.73431 0.00078 0.00000 -0.03456 -0.03456 4.69976 R24 2.37509 0.00037 0.00000 0.00043 0.00051 2.37560 R25 2.36445 0.00003 0.00000 0.00027 0.00027 2.36472 A1 1.93560 -0.00001 0.00000 -0.00025 -0.00025 1.93535 A2 1.95907 0.00003 0.00000 0.00085 0.00085 1.95992 A3 1.96834 -0.00007 0.00000 -0.00048 -0.00048 1.96786 A4 1.87042 -0.00000 0.00000 -0.00012 -0.00012 1.87029 A5 1.86625 0.00004 0.00000 0.00014 0.00014 1.86640 A6 1.85828 0.00002 0.00000 -0.00015 -0.00015 1.85813 A7 2.12233 -0.00001 0.00000 -0.00002 -0.00003 2.12230 A8 2.12709 0.00000 0.00000 0.00028 0.00028 2.12737 A9 2.03360 0.00001 0.00000 -0.00023 -0.00021 2.03339 A10 2.14356 -0.00006 0.00000 0.00075 0.00057 2.14413 A11 2.07449 0.00004 0.00000 -0.00037 -0.00028 2.07421 A12 2.06513 0.00002 0.00000 -0.00038 -0.00029 2.06484 A13 2.11675 -0.00001 0.00000 -0.00053 -0.00034 2.11641 A14 2.11969 0.00016 0.00000 -0.00190 -0.00119 2.11850 A15 2.04664 -0.00015 0.00000 0.00254 0.00161 2.04825 A16 2.15958 0.00012 0.00000 0.00002 -0.00055 2.15902 A17 2.01331 0.00021 0.00000 -0.00025 -0.00022 2.01309 A18 2.11028 -0.00032 0.00000 0.00024 0.00077 2.11105 A19 2.18677 0.00009 0.00000 0.00216 0.00199 2.18875 A20 1.81946 0.00003 0.00000 -0.00224 -0.00234 1.81711 A21 2.65873 0.00007 0.00000 -0.00107 -0.00130 2.65743 A22 0.84214 0.00003 0.00000 0.00009 0.00008 0.84222 A23 2.12932 -0.00007 0.00000 0.00060 0.00046 2.12978 A24 2.05115 0.00006 0.00000 -0.00048 -0.00041 2.05074 A25 2.10271 0.00002 0.00000 -0.00011 -0.00005 2.10267 A26 2.12980 -0.00007 0.00000 -0.00032 -0.00029 2.12950 A27 2.07763 0.00006 0.00000 0.00024 0.00023 2.07786 A28 2.07573 0.00001 0.00000 0.00007 0.00006 2.07579 A29 2.69214 -0.00002 0.00000 0.01279 0.01129 2.70344 A30 1.82228 -0.00039 0.00000 -0.01327 -0.01314 1.80914 A31 2.65036 0.00074 0.00000 0.01455 0.01446 2.66482 A32 2.08768 0.00020 0.00000 0.00198 0.00189 2.08957 A33 2.09911 -0.00000 0.00000 0.00190 0.00175 2.10086 A34 1.44758 -0.00019 0.00000 0.01216 0.01215 1.45973 A35 2.09635 -0.00021 0.00000 -0.00368 -0.00364 2.09271 A36 1.44864 -0.00015 0.00000 0.00779 0.00787 1.45651 A37 1.80721 -0.00036 0.00000 -0.00172 -0.00177 1.80544 A38 2.00801 0.00008 0.00000 0.00033 0.00013 2.00814 A39 2.01739 -0.00029 0.00000 -0.00224 -0.00214 2.01525 A40 2.25737 0.00021 0.00000 0.00187 0.00197 2.25934 A41 1.71094 0.00010 0.00000 0.00815 0.00704 1.71798 D1 -3.00074 -0.00002 0.00000 -0.01676 -0.01676 -3.01750 D2 0.16078 -0.00000 0.00000 -0.01920 -0.01920 0.14158 D3 -0.90916 -0.00001 0.00000 -0.01651 -0.01652 -0.92567 D4 2.25237 0.00001 0.00000 -0.01895 -0.01895 2.23342 D5 1.18988 -0.00002 0.00000 -0.01644 -0.01644 1.17344 D6 -1.93178 0.00000 0.00000 -0.01888 -0.01887 -1.95066 D7 -3.12271 0.00001 0.00000 0.00202 0.00202 -3.12069 D8 0.01359 -0.00003 0.00000 0.00272 0.00271 0.01630 D9 -0.00003 -0.00001 0.00000 0.00434 0.00434 0.00431 D10 3.13627 -0.00005 0.00000 0.00505 0.00502 3.14130 D11 3.12972 0.00000 0.00000 -0.00152 -0.00152 3.12820 D12 -0.02017 -0.00001 0.00000 -0.00204 -0.00205 -0.02222 D13 0.00710 0.00002 0.00000 -0.00385 -0.00384 0.00326 D14 3.14039 0.00001 0.00000 -0.00437 -0.00437 3.13603 D15 -0.00636 -0.00002 0.00000 0.00312 0.00311 -0.00326 D16 3.11955 -0.00012 0.00000 0.01169 0.01164 3.13119 D17 3.14049 0.00002 0.00000 0.00242 0.00242 -3.14027 D18 -0.01678 -0.00008 0.00000 0.01099 0.01096 -0.00582 D19 3.13927 0.00004 0.00000 -0.01023 -0.01017 3.12910 D20 0.00548 0.00004 0.00000 -0.01052 -0.01049 -0.00501 D21 0.01273 0.00013 0.00000 -0.01842 -0.01836 -0.00563 D22 -3.12106 0.00013 0.00000 -0.01871 -0.01867 -3.13973 D23 2.72546 0.00052 0.00000 0.12147 0.12161 2.84707 D24 -0.43121 0.00043 0.00000 0.12968 0.12981 -0.30140 D25 0.58924 0.00008 0.00000 -0.00835 -0.00827 0.58097 D26 0.93451 0.00009 0.00000 -0.01432 -0.01426 0.92025 D27 0.83699 0.00023 0.00000 0.00399 0.00391 0.84090 D28 -2.56057 0.00008 0.00000 -0.00805 -0.00794 -2.56851 D29 -2.21530 0.00009 0.00000 -0.01402 -0.01394 -2.22924 D30 -2.31282 0.00023 0.00000 0.00429 0.00423 -2.30859 D31 0.00145 -0.00003 0.00000 0.01105 0.01103 0.01248 D32 -3.13688 -0.00001 0.00000 0.00678 0.00678 -3.13010 D33 -3.13258 -0.00003 0.00000 0.01077 0.01073 -3.12185 D34 0.01228 -0.00001 0.00000 0.00650 0.00648 0.01876 D35 -1.30963 -0.00019 0.00000 -0.01623 -0.01610 -1.32574 D36 1.95117 0.00003 0.00000 -0.00673 -0.00668 1.94450 D37 -0.00795 -0.00000 0.00000 -0.00411 -0.00410 -0.01206 D38 -3.14126 0.00001 0.00000 -0.00358 -0.00357 3.13835 D39 3.13028 -0.00002 0.00000 0.00029 0.00027 3.13055 D40 -0.00303 -0.00001 0.00000 0.00081 0.00080 -0.00223 D41 0.66991 -0.00065 0.00000 -0.14157 -0.14157 0.52834 D42 1.60008 0.00010 0.00000 0.00942 0.00923 1.60931 D43 -1.51326 -0.00004 0.00000 0.01070 0.01062 -1.50264 D44 -0.03422 -0.00036 0.00000 0.02025 0.02016 -0.01406 D45 3.13562 -0.00050 0.00000 0.02153 0.02155 -3.12601 D46 3.11831 0.00051 0.00000 -0.00089 -0.00098 3.11732 D47 0.00496 0.00037 0.00000 0.00039 0.00041 0.00537 D48 -1.59925 0.00008 0.00000 0.00643 0.00640 -1.59285 D49 1.57059 -0.00006 0.00000 0.00771 0.00780 1.57838 D50 -1.11305 -0.00004 0.00000 0.01811 0.01829 -1.09476 D51 1.99559 0.00011 0.00000 0.01654 0.01657 2.01217 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.097963 0.001800 NO RMS Displacement 0.020332 0.001200 NO Predicted change in Energy=-8.816068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011067 -0.003715 0.044792 2 6 0 0.027756 -0.012863 1.554514 3 6 0 1.230366 -0.084228 2.276865 4 6 0 1.274592 -0.118579 3.659938 5 6 0 0.078019 -0.078681 4.441874 6 8 0 0.063633 -0.121458 5.731940 7 6 0 -1.137800 0.004209 3.695612 8 6 0 -1.149533 0.028279 2.305996 9 1 0 -2.106964 0.089293 1.787430 10 1 0 -2.067721 0.047633 4.255155 11 1 0 2.217596 -0.183434 4.193972 12 1 0 2.171768 -0.118447 1.728662 13 1 0 -1.000026 0.181905 -0.333474 14 1 0 0.661791 0.775114 -0.374273 15 1 0 0.345882 -0.956885 -0.390057 16 6 0 1.554193 0.709222 7.013152 17 1 0 1.513917 1.567278 6.369025 18 1 0 0.771782 0.543124 7.726640 19 6 0 2.720026 -0.287848 6.907897 20 8 0 3.571878 -0.019520 6.023202 21 8 0 2.666120 -1.263188 7.690013 22 17 0 2.352002 2.355983 8.697454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509842 0.000000 3 C 2.544666 1.404690 0.000000 4 C 3.831314 2.449201 1.384206 0.000000 5 C 4.398231 2.888547 2.452590 1.429966 0.000000 6 O 5.688610 4.178992 3.646944 2.399922 1.290856 7 C 3.827329 2.437850 2.762042 2.415778 1.428983 8 C 2.541862 1.397294 2.382735 2.780487 2.465826 9 H 2.744357 2.149818 3.377489 3.870971 3.442156 10 H 4.695866 3.418794 3.848168 3.398965 2.157549 11 H 4.702846 3.433836 2.158648 1.085659 2.156437 12 H 2.741752 2.153662 1.089924 2.129496 3.427373 13 H 1.095376 2.158418 3.443740 4.605596 4.902451 14 H 1.098013 2.177872 2.844343 4.177209 4.925955 15 H 1.099876 2.184888 2.942162 4.238834 4.918389 16 C 7.172696 5.713856 4.813194 3.465181 3.067793 17 H 6.687489 5.280628 4.421950 3.199772 2.912885 18 H 7.738767 6.241621 5.504899 4.150751 3.414329 19 C 7.383862 5.998554 4.868984 3.559098 3.620115 20 O 6.958521 5.703510 4.418360 3.297326 3.835513 21 O 8.190542 6.794750 5.723068 4.414520 4.318766 22 Cl 9.269127 7.876239 6.959645 5.714967 5.404494 6 7 8 9 10 6 O 0.000000 7 C 2.367671 0.000000 8 C 3.637484 1.389874 0.000000 9 H 4.507224 2.141886 1.090554 0.000000 10 H 2.598491 1.086152 2.154684 2.468389 0.000000 11 H 2.647403 3.397389 3.866113 4.956576 4.291978 12 H 4.524432 3.851906 3.374297 4.284175 4.938017 13 H 6.165440 4.035355 2.648161 2.394186 4.713122 14 H 6.200603 4.516281 3.320016 3.579011 5.423198 15 H 6.185180 4.451708 3.236590 3.442730 5.330341 16 C 2.133847 4.330121 5.470936 6.410660 4.600273 17 H 2.315389 4.077000 5.096144 6.023805 4.427854 18 H 2.218552 4.492897 5.774071 6.615690 4.512150 19 C 2.909809 5.028608 6.020874 7.047075 5.483805 20 O 3.521791 5.253505 6.009296 7.085398 5.910633 21 O 3.451165 5.659624 6.724190 7.710514 5.993809 22 Cl 4.490949 6.536665 7.650470 8.530457 6.678058 11 12 13 14 15 11 H 0.000000 12 H 2.466592 0.000000 13 H 5.566356 3.795114 0.000000 14 H 4.920184 2.738762 1.764991 0.000000 15 H 5.011473 2.919898 1.763948 1.760645 0.000000 16 C 3.030630 5.384447 7.795833 7.441423 7.683973 17 H 2.879412 4.980704 7.291273 6.842932 7.308960 18 H 3.885616 6.194625 8.260461 8.104981 8.265119 19 C 2.762016 5.210928 8.154564 7.641743 7.703526 20 O 2.281893 4.518094 7.832638 7.073030 7.239862 21 O 3.686373 6.090364 8.938974 8.555976 8.412185 22 Cl 5.171853 7.397253 9.875240 9.362276 9.878384 16 17 18 19 20 16 C 0.000000 17 H 1.073676 0.000000 18 H 1.071831 1.855471 0.000000 19 C 1.537659 2.277406 2.270796 0.000000 20 O 2.362651 2.621588 3.325479 1.257115 0.000000 21 O 2.363245 3.329282 2.617752 1.251359 2.268340 22 Cl 2.487005 2.597311 2.593460 3.213690 3.779251 21 22 21 O 0.000000 22 Cl 3.769882 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.003282 0.485808 -0.823497 2 6 0 3.619620 0.105109 -0.354275 3 6 0 2.520478 0.961456 -0.532353 4 6 0 1.246179 0.649253 -0.091086 5 6 0 0.974168 -0.584881 0.578037 6 8 0 -0.191876 -0.917966 1.020421 7 6 0 2.098265 -1.451442 0.743787 8 6 0 3.367998 -1.105302 0.296894 9 1 0 4.190767 -1.803969 0.452527 10 1 0 1.928862 -2.403646 1.238093 11 1 0 0.415301 1.333468 -0.233025 12 1 0 2.673755 1.916029 -1.035574 13 1 0 5.698187 -0.353550 -0.711988 14 1 0 5.018116 0.780349 -1.881163 15 1 0 5.426704 1.329490 -0.259013 16 6 0 -2.052989 -0.389114 0.120489 17 1 0 -1.586213 -0.654737 -0.809213 18 1 0 -2.384923 -1.159509 0.787672 19 6 0 -2.235087 1.088596 0.504685 20 8 0 -1.789090 1.914900 -0.331166 21 8 0 -2.773915 1.293284 1.615390 22 17 0 -4.152529 -0.933092 -1.096563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3815817 0.2659070 0.2537764 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 795.6620719946 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.17D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999966 -0.008260 -0.000082 -0.000182 Ang= -0.95 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45843085 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005410 0.000006186 -0.000043160 2 6 0.000034385 -0.000080094 0.000106384 3 6 -0.000029436 -0.000108727 -0.000100719 4 6 -0.000275690 -0.000472347 0.000323251 5 6 0.000058073 0.000354435 -0.001039500 6 8 0.000603296 -0.000187697 0.000936552 7 6 0.000013560 -0.000215746 0.000341856 8 6 0.000040195 0.000052025 -0.000038167 9 1 0.000026586 -0.000023483 0.000019629 10 1 -0.000006874 -0.000065800 -0.000025502 11 1 0.000337585 0.001157208 -0.000488204 12 1 -0.000011629 0.000022794 0.000005013 13 1 0.000015354 0.000016306 0.000014117 14 1 0.000001029 0.000013848 -0.000024304 15 1 -0.000004541 0.000034173 0.000051441 16 6 -0.001857026 -0.001008465 -0.001484892 17 1 0.000395910 0.000473931 0.000395335 18 1 -0.000011485 0.000430216 0.000367514 19 6 -0.000173856 0.000102590 -0.000005923 20 8 0.000007031 -0.001122713 0.000283077 21 8 0.000464581 0.000247737 0.000004022 22 17 0.000378363 0.000373624 0.000402179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857026 RMS 0.000467719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740344 RMS 0.000199047 Search for a saddle point. Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00563 0.00194 0.00717 0.01048 0.01481 Eigenvalues --- 0.01631 0.01926 0.02040 0.02076 0.02097 Eigenvalues --- 0.02170 0.02175 0.02237 0.02345 0.02639 Eigenvalues --- 0.02718 0.03986 0.04527 0.04957 0.05919 Eigenvalues --- 0.06859 0.07051 0.11327 0.14238 0.15369 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18398 0.18982 0.21548 0.22147 Eigenvalues --- 0.22916 0.22924 0.24027 0.24991 0.25049 Eigenvalues --- 0.28027 0.31392 0.33580 0.33616 0.33877 Eigenvalues --- 0.34019 0.34168 0.34696 0.34779 0.34905 Eigenvalues --- 0.35223 0.37463 0.38946 0.43384 0.44169 Eigenvalues --- 0.46282 0.48029 0.69982 0.79331 0.82765 Eigenvectors required to have negative eigenvalues: R23 R13 R19 D41 D47 1 0.45616 -0.45514 -0.30439 0.26370 0.23128 D46 R14 R15 D23 D26 1 0.22858 -0.17782 -0.16504 -0.15633 0.13341 RFO step: Lambda0=3.973455411D-05 Lambda=-2.59702330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02853601 RMS(Int)= 0.00079973 Iteration 2 RMS(Cart)= 0.00116554 RMS(Int)= 0.00033415 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00033415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85319 0.00000 0.00000 -0.00009 -0.00009 2.85310 R2 2.06996 -0.00002 0.00000 -0.00005 -0.00005 2.06991 R3 2.07494 0.00002 0.00000 0.00042 0.00042 2.07536 R4 2.07846 -0.00005 0.00000 -0.00034 -0.00034 2.07812 R5 2.65448 -0.00009 0.00000 -0.00003 0.00004 2.65452 R6 2.64050 -0.00001 0.00000 0.00016 0.00033 2.64083 R7 2.61577 -0.00000 0.00000 0.00004 -0.00005 2.61572 R8 2.05966 -0.00001 0.00000 0.00006 0.00006 2.05972 R9 2.70224 -0.00008 0.00000 0.00045 0.00016 2.70240 R10 2.05160 -0.00003 0.00000 0.00047 0.00020 2.05180 R11 2.43936 0.00073 0.00000 -0.00033 -0.00021 2.43916 R12 2.70039 -0.00023 0.00000 -0.00008 -0.00015 2.70024 R13 4.03239 -0.00074 0.00000 -0.01117 -0.01110 4.02129 R14 4.37545 0.00018 0.00000 0.00213 0.00209 4.37754 R15 4.19245 0.00013 0.00000 0.00447 0.00460 4.19706 R16 2.62648 0.00001 0.00000 -0.00002 0.00007 2.62655 R17 2.05253 -0.00001 0.00000 0.00001 0.00001 2.05254 R18 2.06085 -0.00003 0.00000 -0.00007 -0.00007 2.06078 R19 4.31215 -0.00001 0.00000 -0.00241 -0.00264 4.30951 R20 2.02895 0.00006 0.00000 0.00043 0.00043 2.02938 R21 2.02547 0.00008 0.00000 0.00059 0.00072 2.02619 R22 2.90575 0.00041 0.00000 0.00143 0.00160 2.90735 R23 4.69976 0.00064 0.00000 -0.00060 -0.00060 4.69916 R24 2.37560 -0.00007 0.00000 0.00004 0.00011 2.37572 R25 2.36472 -0.00021 0.00000 -0.00035 -0.00035 2.36438 A1 1.93535 -0.00001 0.00000 -0.00035 -0.00035 1.93500 A2 1.95992 0.00004 0.00000 0.00121 0.00121 1.96113 A3 1.96786 -0.00005 0.00000 -0.00078 -0.00078 1.96708 A4 1.87029 -0.00001 0.00000 -0.00032 -0.00032 1.86997 A5 1.86640 0.00003 0.00000 0.00034 0.00033 1.86673 A6 1.85813 0.00001 0.00000 -0.00010 -0.00010 1.85804 A7 2.12230 -0.00001 0.00000 -0.00007 -0.00009 2.12222 A8 2.12737 -0.00002 0.00000 0.00013 0.00012 2.12748 A9 2.03339 0.00003 0.00000 -0.00002 0.00001 2.03340 A10 2.14413 -0.00007 0.00000 -0.00006 -0.00031 2.14382 A11 2.07421 0.00003 0.00000 -0.00005 0.00007 2.07428 A12 2.06484 0.00004 0.00000 0.00012 0.00024 2.06508 A13 2.11641 -0.00001 0.00000 -0.00010 0.00016 2.11657 A14 2.11850 0.00008 0.00000 0.00001 0.00099 2.11950 A15 2.04825 -0.00007 0.00000 0.00011 -0.00114 2.04711 A16 2.15902 0.00020 0.00000 -0.00018 -0.00102 2.15801 A17 2.01309 0.00012 0.00000 0.00019 0.00027 2.01335 A18 2.11105 -0.00032 0.00000 -0.00002 0.00075 2.11180 A19 2.18875 -0.00005 0.00000 0.00192 0.00175 2.19050 A20 1.81711 -0.00006 0.00000 -0.00442 -0.00451 1.81261 A21 2.65743 -0.00006 0.00000 -0.00325 -0.00367 2.65376 A22 0.84222 -0.00002 0.00000 -0.00041 -0.00041 0.84181 A23 2.12978 -0.00009 0.00000 -0.00033 -0.00052 2.12926 A24 2.05074 0.00007 0.00000 0.00014 0.00023 2.05097 A25 2.10267 0.00002 0.00000 0.00019 0.00028 2.10295 A26 2.12950 0.00002 0.00000 0.00027 0.00032 2.12982 A27 2.07786 -0.00001 0.00000 -0.00006 -0.00009 2.07777 A28 2.07579 -0.00002 0.00000 -0.00020 -0.00023 2.07556 A29 2.70344 -0.00018 0.00000 0.00937 0.00715 2.71058 A30 1.80914 -0.00026 0.00000 -0.01413 -0.01418 1.79496 A31 2.66482 0.00061 0.00000 0.01878 0.01880 2.68362 A32 2.08957 -0.00005 0.00000 0.00012 0.00001 2.08958 A33 2.10086 -0.00005 0.00000 0.00114 0.00103 2.10189 A34 1.45973 -0.00018 0.00000 0.00303 0.00302 1.46275 A35 2.09271 0.00010 0.00000 -0.00126 -0.00104 2.09167 A36 1.45651 -0.00007 0.00000 0.00190 0.00193 1.45844 A37 1.80544 -0.00034 0.00000 -0.00486 -0.00482 1.80062 A38 2.00814 0.00022 0.00000 0.00236 0.00202 2.01016 A39 2.01525 0.00025 0.00000 0.00050 0.00066 2.01591 A40 2.25934 -0.00047 0.00000 -0.00279 -0.00263 2.25671 A41 1.71798 0.00018 0.00000 0.01069 0.00901 1.72699 D1 -3.01750 -0.00001 0.00000 -0.03133 -0.03133 -3.04883 D2 0.14158 0.00001 0.00000 -0.03444 -0.03444 0.10715 D3 -0.92567 -0.00001 0.00000 -0.03117 -0.03117 -0.95684 D4 2.23342 0.00001 0.00000 -0.03427 -0.03427 2.19914 D5 1.17344 -0.00001 0.00000 -0.03098 -0.03098 1.14246 D6 -1.95066 0.00001 0.00000 -0.03409 -0.03409 -1.98475 D7 -3.12069 -0.00003 0.00000 -0.00085 -0.00084 -3.12153 D8 0.01630 -0.00006 0.00000 -0.00027 -0.00027 0.01604 D9 0.00431 -0.00005 0.00000 0.00210 0.00211 0.00641 D10 3.14130 -0.00009 0.00000 0.00268 0.00268 -3.13921 D11 3.12820 0.00002 0.00000 0.00053 0.00053 3.12873 D12 -0.02222 0.00002 0.00000 0.00070 0.00070 -0.02151 D13 0.00326 0.00005 0.00000 -0.00243 -0.00243 0.00083 D14 3.13603 0.00005 0.00000 -0.00225 -0.00225 3.13377 D15 -0.00326 -0.00003 0.00000 0.00263 0.00263 -0.00063 D16 3.13119 -0.00023 0.00000 0.00500 0.00502 3.13621 D17 -3.14027 0.00000 0.00000 0.00206 0.00205 -3.13822 D18 -0.00582 -0.00020 0.00000 0.00443 0.00445 -0.00137 D19 3.12910 0.00011 0.00000 -0.00717 -0.00716 3.12194 D20 -0.00501 0.00012 0.00000 -0.00667 -0.00667 -0.01168 D21 -0.00563 0.00030 0.00000 -0.00945 -0.00947 -0.01510 D22 -3.13973 0.00031 0.00000 -0.00894 -0.00898 3.13447 D23 2.84707 0.00037 0.00000 0.15052 0.15056 2.99763 D24 -0.30140 0.00018 0.00000 0.15280 0.15287 -0.14853 D25 0.58097 -0.00002 0.00000 -0.01499 -0.01489 0.56608 D26 0.92025 -0.00002 0.00000 -0.02350 -0.02350 0.89675 D27 0.84090 0.00020 0.00000 0.00963 0.00942 0.85032 D28 -2.56851 -0.00003 0.00000 -0.01552 -0.01541 -2.58392 D29 -2.22924 -0.00003 0.00000 -0.02403 -0.02402 -2.25326 D30 -2.30859 0.00020 0.00000 0.00910 0.00890 -2.29968 D31 0.01248 -0.00012 0.00000 0.00638 0.00638 0.01886 D32 -3.13010 -0.00007 0.00000 0.00333 0.00333 -3.12676 D33 -3.12185 -0.00011 0.00000 0.00687 0.00687 -3.11498 D34 0.01876 -0.00007 0.00000 0.00382 0.00382 0.02258 D35 -1.32574 -0.00004 0.00000 -0.02455 -0.02444 -1.35018 D36 1.94450 -0.00005 0.00000 -0.01878 -0.01877 1.92573 D37 -0.01206 0.00004 0.00000 -0.00196 -0.00197 -0.01402 D38 3.13835 0.00004 0.00000 -0.00214 -0.00214 3.13621 D39 3.13055 -0.00001 0.00000 0.00117 0.00117 3.13172 D40 -0.00223 -0.00001 0.00000 0.00100 0.00100 -0.00123 D41 0.52834 -0.00057 0.00000 -0.18126 -0.18125 0.34710 D42 1.60931 0.00000 0.00000 0.00788 0.00760 1.61691 D43 -1.50264 -0.00013 0.00000 0.00583 0.00577 -1.49687 D44 -0.01406 -0.00035 0.00000 0.00846 0.00832 -0.00575 D45 -3.12601 -0.00048 0.00000 0.00641 0.00649 -3.11953 D46 3.11732 0.00034 0.00000 0.00831 0.00807 3.12539 D47 0.00537 0.00020 0.00000 0.00626 0.00624 0.01161 D48 -1.59285 0.00008 0.00000 0.00745 0.00733 -1.58552 D49 1.57838 -0.00005 0.00000 0.00540 0.00550 1.58388 D50 -1.09476 0.00011 0.00000 0.03346 0.03381 -1.06096 D51 2.01217 0.00028 0.00000 0.03595 0.03602 2.04819 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.105197 0.001800 NO RMS Displacement 0.028693 0.001200 NO Predicted change in Energy=-1.206666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009957 -0.009241 0.044335 2 6 0 0.027799 -0.012147 1.554023 3 6 0 1.231993 -0.060525 2.275678 4 6 0 1.277430 -0.087680 3.658845 5 6 0 0.080694 -0.066844 4.441422 6 8 0 0.068873 -0.111695 5.731335 7 6 0 -1.136740 -0.001801 3.696174 8 6 0 -1.149488 0.015939 2.306432 9 1 0 -2.108021 0.061163 1.788363 10 1 0 -2.066796 0.030059 4.256283 11 1 0 2.221351 -0.130013 4.193733 12 1 0 2.173480 -0.081402 1.726889 13 1 0 -1.009176 0.126238 -0.333560 14 1 0 0.622237 0.798106 -0.379247 15 1 0 0.389719 -0.947070 -0.386462 16 6 0 1.555832 0.713702 7.010373 17 1 0 1.537250 1.566708 6.358218 18 1 0 0.768666 0.573419 7.724747 19 6 0 2.696656 -0.314257 6.916457 20 8 0 3.562465 -0.073415 6.037332 21 8 0 2.613904 -1.284168 7.702500 22 17 0 2.402258 2.348119 8.682458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509797 0.000000 3 C 2.544582 1.404710 0.000000 4 C 3.831099 2.448991 1.384179 0.000000 5 C 4.398034 2.888401 2.452749 1.430048 0.000000 6 O 5.688228 4.178700 3.646509 2.399250 1.290746 7 C 3.827649 2.438250 2.762635 2.415985 1.428905 8 C 2.542053 1.397467 2.382907 2.780232 2.465438 9 H 2.744526 2.149887 3.377570 3.870676 3.441741 10 H 4.696271 3.419257 3.848767 3.399212 2.157633 11 H 4.703441 3.434186 2.159304 1.085765 2.155865 12 H 2.741720 2.153747 1.089956 2.129648 3.427631 13 H 1.095350 2.158110 3.444684 4.605825 4.901587 14 H 1.098234 2.178853 2.856165 4.185699 4.927500 15 H 1.099694 2.184159 2.929570 4.229786 4.917190 16 C 7.172033 5.712573 4.808496 3.457233 3.063461 17 H 6.684412 5.277454 4.405474 3.176653 2.909322 18 H 7.739758 6.242563 5.505352 4.150596 3.415181 19 C 7.384947 5.997480 4.873032 3.560559 3.609746 20 O 6.967098 5.709438 4.425077 3.298302 3.830105 21 O 8.188619 6.790416 5.732135 4.423674 4.305074 22 Cl 9.268087 7.875500 6.943912 5.695178 5.404451 6 7 8 9 10 6 O 0.000000 7 C 2.368008 0.000000 8 C 3.637397 1.389913 0.000000 9 H 4.507302 2.141750 1.090516 0.000000 10 H 2.599414 1.086160 2.154895 2.468460 0.000000 11 H 2.645320 3.397172 3.865975 4.956391 4.291590 12 H 4.523923 3.852528 3.374532 4.284315 4.938644 13 H 6.164556 4.033785 2.646018 2.390451 4.711101 14 H 6.202674 4.510311 3.311143 3.563134 5.413773 15 H 6.182899 4.459992 3.247803 3.461951 5.342690 16 C 2.127972 4.329643 5.471078 6.412411 4.601719 17 H 2.316495 4.086187 5.102981 6.036410 4.446186 18 H 2.220987 4.493423 5.774793 6.616524 4.512796 19 C 2.889773 5.016251 6.012835 7.037273 5.466768 20 O 3.507176 5.250589 6.010832 7.087049 5.905203 21 O 3.425984 5.635818 6.706038 7.686580 5.959242 22 Cl 4.494942 6.550547 7.662094 8.549932 6.703497 11 12 13 14 15 11 H 0.000000 12 H 2.467787 0.000000 13 H 5.567617 3.797086 0.000000 14 H 4.932618 2.759655 1.764937 0.000000 15 H 5.000065 2.897833 1.764000 1.760612 0.000000 16 C 3.014669 5.378558 7.801137 7.448839 7.670147 17 H 2.834052 4.956840 7.303365 6.842619 7.288801 18 H 3.882418 6.194884 8.264200 8.108430 8.261186 19 C 2.770034 5.221068 8.154139 7.666020 7.684728 20 O 2.280493 4.528716 7.843981 7.111749 7.217668 21 O 3.714515 6.111346 8.927162 8.580049 8.395948 22 Cl 5.130548 7.371218 9.892585 9.364054 9.856668 16 17 18 19 20 16 C 0.000000 17 H 1.073904 0.000000 18 H 1.072213 1.856002 0.000000 19 C 1.538505 2.279009 2.271221 0.000000 20 O 2.364939 2.625731 3.327322 1.257175 0.000000 21 O 2.364327 3.330731 2.618401 1.251175 2.266820 22 Cl 2.486690 2.600180 2.595264 3.208376 3.769164 21 22 21 O 0.000000 22 Cl 3.768106 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.004157 0.499428 -0.816736 2 6 0 3.619981 0.111873 -0.354846 3 6 0 2.514678 0.955677 -0.553626 4 6 0 1.239379 0.636566 -0.120347 5 6 0 0.973271 -0.590549 0.564062 6 8 0 -0.192537 -0.924653 1.005981 7 6 0 2.102483 -1.446989 0.746161 8 6 0 3.372932 -1.094180 0.306451 9 1 0 4.200248 -1.784067 0.476246 10 1 0 1.937095 -2.395121 1.249583 11 1 0 0.401769 1.308293 -0.281835 12 1 0 2.663697 1.905268 -1.067506 13 1 0 5.712218 -0.321243 -0.658808 14 1 0 5.032984 0.750656 -1.885460 15 1 0 5.401410 1.373429 -0.280414 16 6 0 -2.050482 -0.400720 0.110547 17 1 0 -1.582237 -0.641055 -0.825538 18 1 0 -2.383529 -1.189219 0.756294 19 6 0 -2.233631 1.066338 0.536215 20 8 0 -1.795677 1.918100 -0.278149 21 8 0 -2.767490 1.240207 1.654341 22 17 0 -4.152625 -0.900049 -1.120425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3872216 0.2654548 0.2544123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 796.0328459598 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.15D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999972 -0.007512 -0.000140 -0.000241 Ang= -0.86 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45861348 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025583 0.000039205 -0.000070876 2 6 -0.000112346 -0.000155122 0.000202011 3 6 -0.000045493 0.000014537 -0.000033133 4 6 -0.000241776 0.000115228 0.000319165 5 6 0.000420362 0.000323171 -0.001144989 6 8 0.000114565 0.000228424 0.001373094 7 6 0.000087833 -0.000365800 0.000431257 8 6 0.000139100 0.000077846 -0.000130108 9 1 0.000018715 -0.000048040 -0.000001196 10 1 -0.000005101 -0.000105773 -0.000048196 11 1 0.000395854 0.000496908 -0.000477206 12 1 -0.000023178 0.000015834 0.000021397 13 1 0.000020761 0.000031196 0.000015508 14 1 0.000010947 0.000018371 -0.000032860 15 1 -0.000014019 0.000045397 0.000070245 16 6 -0.001769146 -0.001881671 -0.002069648 17 1 0.000494733 0.000494736 0.000523857 18 1 0.000137466 0.000496372 0.000226545 19 6 0.000569989 0.000010372 0.000121792 20 8 -0.000434498 -0.000654839 0.000048354 21 8 0.000036653 0.000308719 0.000244937 22 17 0.000224163 0.000494928 0.000410049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069648 RMS 0.000528690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867065 RMS 0.000214074 Search for a saddle point. Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00589 0.00062 0.00717 0.01043 0.01481 Eigenvalues --- 0.01631 0.01926 0.02041 0.02082 0.02098 Eigenvalues --- 0.02170 0.02176 0.02270 0.02346 0.02647 Eigenvalues --- 0.02721 0.03987 0.04517 0.04958 0.05922 Eigenvalues --- 0.06859 0.07051 0.11331 0.14240 0.15380 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18910 0.19053 0.21915 0.22146 Eigenvalues --- 0.22916 0.22982 0.24043 0.24990 0.25048 Eigenvalues --- 0.28058 0.31392 0.33571 0.33616 0.33877 Eigenvalues --- 0.34073 0.34168 0.34696 0.34779 0.34904 Eigenvalues --- 0.35223 0.37496 0.38948 0.43384 0.44170 Eigenvalues --- 0.46282 0.48029 0.69984 0.79383 0.82765 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.48495 -0.46587 0.32058 -0.24812 -0.24506 R14 R15 D27 A36 D2 1 0.18560 0.17206 -0.12047 0.12043 0.11659 RFO step: Lambda0=1.026875888D-04 Lambda=-3.91205241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05275310 RMS(Int)= 0.01406106 Iteration 2 RMS(Cart)= 0.01262835 RMS(Int)= 0.00119632 Iteration 3 RMS(Cart)= 0.00027512 RMS(Int)= 0.00118208 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00118208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85310 0.00002 0.00000 -0.00003 -0.00003 2.85307 R2 2.06991 -0.00002 0.00000 -0.00005 -0.00005 2.06986 R3 2.07536 0.00003 0.00000 0.00079 0.00079 2.07615 R4 2.07812 -0.00007 0.00000 -0.00046 -0.00046 2.07766 R5 2.65452 -0.00005 0.00000 0.00042 0.00064 2.65516 R6 2.64083 -0.00019 0.00000 0.00012 0.00068 2.64150 R7 2.61572 -0.00004 0.00000 -0.00046 -0.00076 2.61496 R8 2.05972 -0.00003 0.00000 0.00006 0.00006 2.05977 R9 2.70240 -0.00009 0.00000 0.00138 0.00062 2.70302 R10 2.05180 0.00003 0.00000 0.00001 -0.00061 2.05119 R11 2.43916 0.00072 0.00000 -0.00271 -0.00235 2.43681 R12 2.70024 -0.00030 0.00000 0.00095 0.00073 2.70097 R13 4.02129 -0.00087 0.00000 0.03974 0.03906 4.06035 R14 4.37754 0.00009 0.00000 0.04334 0.04329 4.42083 R15 4.19706 -0.00010 0.00000 0.02668 0.02722 4.22427 R16 2.62655 -0.00000 0.00000 0.00001 0.00032 2.62688 R17 2.05254 -0.00002 0.00000 -0.00002 -0.00002 2.05252 R18 2.06078 -0.00002 0.00000 0.00013 0.00013 2.06090 R19 4.30951 0.00001 0.00000 0.05328 0.05266 4.36217 R20 2.02938 0.00003 0.00000 0.00028 0.00045 2.02984 R21 2.02619 0.00003 0.00000 0.00127 0.00197 2.02816 R22 2.90735 0.00014 0.00000 0.00021 0.00108 2.90843 R23 4.69916 0.00068 0.00000 -0.03776 -0.03776 4.66141 R24 2.37572 -0.00012 0.00000 -0.00037 -0.00036 2.37535 R25 2.36438 -0.00009 0.00000 -0.00024 -0.00024 2.36413 A1 1.93500 -0.00001 0.00000 -0.00048 -0.00048 1.93452 A2 1.96113 0.00004 0.00000 0.00207 0.00207 1.96319 A3 1.96708 -0.00007 0.00000 -0.00104 -0.00104 1.96604 A4 1.86997 -0.00002 0.00000 -0.00081 -0.00081 1.86916 A5 1.86673 0.00004 0.00000 0.00048 0.00048 1.86721 A6 1.85804 0.00001 0.00000 -0.00027 -0.00027 1.85776 A7 2.12222 -0.00000 0.00000 0.00021 0.00015 2.12237 A8 2.12748 -0.00004 0.00000 0.00007 0.00001 2.12749 A9 2.03340 0.00004 0.00000 -0.00026 -0.00013 2.03327 A10 2.14382 -0.00002 0.00000 -0.00022 -0.00099 2.14283 A11 2.07428 0.00002 0.00000 0.00007 0.00045 2.07473 A12 2.06508 0.00001 0.00000 0.00015 0.00054 2.06561 A13 2.11657 -0.00010 0.00000 0.00078 0.00155 2.11812 A14 2.11950 0.00004 0.00000 0.00133 0.00450 2.12400 A15 2.04711 0.00006 0.00000 -0.00216 -0.00614 2.04097 A16 2.15801 0.00033 0.00000 -0.00181 -0.00474 2.15327 A17 2.01335 0.00015 0.00000 -0.00075 -0.00043 2.01292 A18 2.11180 -0.00048 0.00000 0.00257 0.00518 2.11698 A19 2.19050 -0.00026 0.00000 0.00183 0.00156 2.19206 A20 1.81261 -0.00028 0.00000 -0.00794 -0.00791 1.80470 A21 2.65376 -0.00028 0.00000 -0.01383 -0.01523 2.63853 A22 0.84181 -0.00001 0.00000 -0.00782 -0.00782 0.83399 A23 2.12926 -0.00005 0.00000 -0.00024 -0.00088 2.12838 A24 2.05097 0.00007 0.00000 0.00030 0.00062 2.05159 A25 2.10295 -0.00001 0.00000 -0.00005 0.00026 2.10321 A26 2.12982 -0.00001 0.00000 0.00080 0.00097 2.13079 A27 2.07777 -0.00001 0.00000 -0.00058 -0.00066 2.07711 A28 2.07556 0.00001 0.00000 -0.00021 -0.00030 2.07526 A29 2.71058 -0.00054 0.00000 0.00324 -0.00369 2.70690 A30 1.79496 -0.00005 0.00000 -0.01323 -0.01455 1.78041 A31 2.68362 0.00013 0.00000 0.01803 0.01880 2.70242 A32 2.08958 -0.00010 0.00000 -0.00258 -0.00336 2.08622 A33 2.10189 -0.00003 0.00000 0.00131 0.00102 2.10291 A34 1.46275 -0.00038 0.00000 0.00541 0.00546 1.46821 A35 2.09167 0.00013 0.00000 0.00113 0.00209 2.09376 A36 1.45844 -0.00032 0.00000 0.01188 0.01167 1.47011 A37 1.80062 -0.00008 0.00000 -0.00512 -0.00456 1.79605 A38 2.01016 -0.00005 0.00000 -0.00102 -0.00250 2.00766 A39 2.01591 -0.00019 0.00000 -0.00197 -0.00125 2.01466 A40 2.25671 0.00024 0.00000 0.00302 0.00375 2.26046 A41 1.72699 0.00044 0.00000 0.03228 0.02590 1.75289 D1 -3.04883 0.00000 0.00000 -0.03841 -0.03835 -3.08719 D2 0.10715 0.00001 0.00000 -0.04069 -0.04075 0.06640 D3 -0.95684 0.00000 0.00000 -0.03837 -0.03832 -0.99516 D4 2.19914 0.00002 0.00000 -0.04066 -0.04071 2.15843 D5 1.14246 0.00000 0.00000 -0.03798 -0.03792 1.10453 D6 -1.98475 0.00001 0.00000 -0.04026 -0.04032 -2.02506 D7 -3.12153 -0.00005 0.00000 -0.00563 -0.00568 -3.12721 D8 0.01604 -0.00009 0.00000 -0.00751 -0.00731 0.00873 D9 0.00641 -0.00006 0.00000 -0.00346 -0.00341 0.00300 D10 -3.13921 -0.00010 0.00000 -0.00534 -0.00504 3.13894 D11 3.12873 0.00005 0.00000 0.00466 0.00461 3.13335 D12 -0.02151 0.00006 0.00000 0.00608 0.00612 -0.01539 D13 0.00083 0.00007 0.00000 0.00248 0.00234 0.00317 D14 3.13377 0.00007 0.00000 0.00390 0.00384 3.13762 D15 -0.00063 -0.00005 0.00000 -0.00089 -0.00065 -0.00128 D16 3.13621 -0.00026 0.00000 -0.01184 -0.01108 3.12514 D17 -3.13822 -0.00001 0.00000 0.00098 0.00097 -3.13725 D18 -0.00137 -0.00021 0.00000 -0.00997 -0.00946 -0.01083 D19 3.12194 0.00016 0.00000 0.00811 0.00750 3.12943 D20 -0.01168 0.00016 0.00000 0.00594 0.00552 -0.00615 D21 -0.01510 0.00035 0.00000 0.01861 0.01742 0.00232 D22 3.13447 0.00035 0.00000 0.01644 0.01544 -3.13327 D23 2.99763 0.00023 0.00000 0.26038 0.25880 -3.02676 D24 -0.14853 0.00003 0.00000 0.24985 0.24883 0.10030 D25 0.56608 -0.00013 0.00000 -0.05199 -0.05221 0.51387 D26 0.89675 -0.00018 0.00000 -0.07504 -0.07556 0.82119 D27 0.85032 0.00011 0.00000 -0.00577 -0.00684 0.84348 D28 -2.58392 -0.00013 0.00000 -0.04972 -0.05015 -2.63407 D29 -2.25326 -0.00017 0.00000 -0.07277 -0.07350 -2.32676 D30 -2.29968 0.00011 0.00000 -0.00350 -0.00478 -2.30446 D31 0.01886 -0.00015 0.00000 -0.00693 -0.00661 0.01225 D32 -3.12676 -0.00010 0.00000 -0.00643 -0.00636 -3.13312 D33 -3.11498 -0.00016 0.00000 -0.00901 -0.00849 -3.12347 D34 0.02258 -0.00011 0.00000 -0.00852 -0.00824 0.01434 D35 -1.35018 -0.00016 0.00000 -0.05352 -0.05383 -1.40400 D36 1.92573 -0.00013 0.00000 -0.04576 -0.04615 1.87958 D37 -0.01402 0.00004 0.00000 0.00285 0.00281 -0.01121 D38 3.13621 0.00004 0.00000 0.00144 0.00130 3.13752 D39 3.13172 -0.00001 0.00000 0.00234 0.00255 3.13427 D40 -0.00123 -0.00001 0.00000 0.00093 0.00105 -0.00018 D41 0.34710 -0.00042 0.00000 -0.34058 -0.34140 0.00569 D42 1.61691 -0.00002 0.00000 -0.01121 -0.01232 1.60460 D43 -1.49687 -0.00007 0.00000 -0.01226 -0.01246 -1.50932 D44 -0.00575 -0.00053 0.00000 -0.00872 -0.00922 -0.01497 D45 -3.11953 -0.00057 0.00000 -0.00976 -0.00937 -3.12889 D46 3.12539 0.00038 0.00000 -0.02371 -0.02484 3.10055 D47 0.01161 0.00033 0.00000 -0.02476 -0.02499 -0.01338 D48 -1.58552 -0.00002 0.00000 -0.01241 -0.01324 -1.59876 D49 1.58388 -0.00007 0.00000 -0.01345 -0.01339 1.57050 D50 -1.06096 0.00025 0.00000 0.09541 0.09647 -0.96449 D51 2.04819 0.00030 0.00000 0.09652 0.09652 2.14471 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.265655 0.001800 NO RMS Displacement 0.062390 0.001200 NO Predicted change in Energy=-2.000502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009006 0.002406 0.039619 2 6 0 0.023994 -0.006027 1.549304 3 6 0 1.227925 -0.011926 2.273649 4 6 0 1.270010 -0.036427 3.656568 5 6 0 0.071802 -0.055864 4.437523 6 8 0 0.065716 -0.092004 5.726507 7 6 0 -1.146015 -0.040137 3.689498 8 6 0 -1.155311 -0.022616 2.299555 9 1 0 -2.113546 -0.014984 1.778885 10 1 0 -2.078115 -0.045951 4.247058 11 1 0 2.210422 -0.055802 4.198269 12 1 0 2.170988 -0.002009 1.727203 13 1 0 -1.016875 0.061771 -0.339561 14 1 0 0.558741 0.855465 -0.381229 15 1 0 0.459530 -0.902267 -0.393261 16 6 0 1.583069 0.728096 7.007810 17 1 0 1.617122 1.554457 6.322426 18 1 0 0.774651 0.656232 7.710070 19 6 0 2.664060 -0.366627 6.965400 20 8 0 3.541018 -0.213993 6.077901 21 8 0 2.524758 -1.291673 7.796064 22 17 0 2.507394 2.353076 8.617071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509782 0.000000 3 C 2.544967 1.405049 0.000000 4 C 3.830660 2.448274 1.383777 0.000000 5 C 4.398738 2.889045 2.453753 1.430374 0.000000 6 O 5.687953 4.178296 3.644087 2.395424 1.289504 7 C 3.828511 2.439368 2.764239 2.416252 1.429289 8 C 2.542355 1.397824 2.383401 2.779183 2.465324 9 H 2.744189 2.149852 3.377904 3.869704 3.441770 10 H 4.696908 3.420282 3.850377 3.399810 2.158360 11 H 4.705740 3.435108 2.161340 1.085444 2.151961 12 H 2.742649 2.154356 1.089986 2.129647 3.428603 13 H 1.095324 2.157733 3.445784 4.605273 4.900978 14 H 1.098650 2.180614 2.872029 4.195853 4.928286 15 H 1.099449 2.183230 2.914712 4.219914 4.919675 16 C 7.180528 5.724068 4.804794 3.451568 3.083002 17 H 6.668475 5.268383 4.358627 3.123811 2.921302 18 H 7.736247 6.241564 5.496050 4.141984 3.422081 19 C 7.426435 6.036065 4.919433 3.605658 3.634080 20 O 6.998770 5.737674 4.456856 3.324433 3.840742 21 O 8.256274 6.850454 5.815203 4.503937 4.338664 22 Cl 9.237979 7.854042 6.889795 5.643352 5.404046 6 7 8 9 10 6 O 0.000000 7 C 2.370736 0.000000 8 C 3.638643 1.390084 0.000000 9 H 4.509860 2.141773 1.090583 0.000000 10 H 2.605168 1.086148 2.155198 2.468622 0.000000 11 H 2.633739 3.394814 3.864502 4.954976 4.288825 12 H 4.520476 3.854162 3.375245 4.284866 4.940291 13 H 6.163832 4.032416 2.644091 2.386711 4.709024 14 H 6.200419 4.503234 3.300849 3.544699 5.402462 15 H 6.185723 4.471013 3.260790 3.482270 5.357749 16 C 2.148642 4.364548 5.498178 6.446611 4.650287 17 H 2.339404 4.136419 5.133910 6.084800 4.530257 18 H 2.235390 4.509865 5.784398 6.631076 4.541342 19 C 2.891654 5.035355 6.039540 7.060391 5.475440 20 O 3.495151 5.263361 6.030591 7.106001 5.912265 21 O 3.430620 5.648433 6.735356 7.703911 5.944215 22 Cl 4.505060 6.584515 7.679214 8.586127 6.773421 11 12 13 14 15 11 H 0.000000 12 H 2.471967 0.000000 13 H 5.569665 3.799744 0.000000 14 H 4.952803 2.789280 1.764725 0.000000 15 H 4.986409 2.869829 1.764093 1.760570 0.000000 16 C 2.983553 5.363163 7.822248 7.460789 7.661349 17 H 2.730747 4.883178 7.317658 6.822591 7.244029 18 H 3.860204 6.178814 8.267981 8.096631 8.257856 19 C 2.821243 5.273971 8.191170 7.739433 7.700438 20 O 2.308360 4.566234 7.876183 7.194308 7.200363 21 O 3.817107 6.214455 8.975709 8.680065 8.454693 22 Cl 5.041497 7.289024 9.894028 9.327887 9.796789 16 17 18 19 20 16 C 0.000000 17 H 1.074143 0.000000 18 H 1.073254 1.855296 0.000000 19 C 1.539077 2.280364 2.273904 0.000000 20 O 2.363435 2.624612 3.327770 1.256983 0.000000 21 O 2.363807 3.331045 2.620038 1.251046 2.268537 22 Cl 2.466709 2.587619 2.589272 3.185804 3.755743 21 22 21 O 0.000000 22 Cl 3.736114 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 5.003678 0.535516 -0.824946 2 6 0 3.624690 0.133304 -0.360124 3 6 0 2.503002 0.947002 -0.592231 4 6 0 1.231447 0.610205 -0.162634 5 6 0 0.984272 -0.604407 0.551224 6 8 0 -0.181460 -0.950217 0.980533 7 6 0 2.131366 -1.427782 0.772797 8 6 0 3.397764 -1.058230 0.334617 9 1 0 4.239243 -1.722728 0.533931 10 1 0 1.983152 -2.363119 1.304675 11 1 0 0.379463 1.259356 -0.338455 12 1 0 2.636257 1.886561 -1.128461 13 1 0 5.734492 -0.249162 -0.601508 14 1 0 5.045714 0.717178 -1.907657 15 1 0 5.362017 1.455355 -0.340923 16 6 0 -2.056351 -0.412083 0.079502 17 1 0 -1.571048 -0.578033 -0.864280 18 1 0 -2.373844 -1.252859 0.666161 19 6 0 -2.267142 1.017806 0.608408 20 8 0 -1.819638 1.929967 -0.131666 21 8 0 -2.829231 1.100939 1.722976 22 17 0 -4.124069 -0.838003 -1.196347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3858340 0.2634665 0.2551680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 795.6900891447 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.16D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999829 -0.018297 0.001031 -0.002390 Ang= -2.12 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45882214 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005174 0.000043759 -0.000042732 2 6 -0.000256236 -0.000142446 0.000295819 3 6 -0.000018325 0.000061041 -0.000012575 4 6 -0.000312651 0.000129481 0.000305236 5 6 0.000838894 0.000443708 -0.000305801 6 8 -0.000932389 0.000221137 0.001057190 7 6 0.000049315 -0.000260116 0.000326379 8 6 0.000286793 0.000110397 -0.000135632 9 1 0.000022992 -0.000036144 0.000005787 10 1 -0.000043171 -0.000076097 -0.000053721 11 1 0.000984471 0.000197580 -0.000670186 12 1 -0.000024233 0.000005111 -0.000024890 13 1 0.000005258 0.000025156 0.000009145 14 1 -0.000001559 -0.000001815 0.000010766 15 1 -0.000000905 0.000007685 0.000011297 16 6 -0.001034609 -0.000592814 -0.000112735 17 1 0.000135291 -0.000000230 -0.000093509 18 1 0.000319094 0.000025186 -0.000526626 19 6 -0.000277413 0.000297037 -0.000336582 20 8 -0.000254675 -0.000825909 0.000289868 21 8 0.000560482 0.000227200 -0.000005467 22 17 -0.000041250 0.000141093 0.000008971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057190 RMS 0.000359272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102633 RMS 0.000229883 Search for a saddle point. Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00573 0.00057 0.00717 0.01042 0.01481 Eigenvalues --- 0.01631 0.01926 0.02039 0.02078 0.02098 Eigenvalues --- 0.02170 0.02176 0.02268 0.02346 0.02642 Eigenvalues --- 0.02723 0.03988 0.04515 0.04962 0.05922 Eigenvalues --- 0.06859 0.07051 0.11337 0.14245 0.15384 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19039 0.19338 0.22140 0.22266 Eigenvalues --- 0.22911 0.23112 0.24078 0.24989 0.25049 Eigenvalues --- 0.28103 0.31392 0.33568 0.33616 0.33877 Eigenvalues --- 0.34134 0.34168 0.34696 0.34779 0.34924 Eigenvalues --- 0.35223 0.37541 0.38952 0.43384 0.44171 Eigenvalues --- 0.46282 0.48029 0.69991 0.79464 0.82765 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.48181 0.46461 -0.31896 0.25005 0.24602 R14 R15 D2 D27 D6 1 -0.18213 -0.16899 -0.12301 0.12281 -0.12253 RFO step: Lambda0=8.486261855D-06 Lambda=-1.48417761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04012823 RMS(Int)= 0.00303400 Iteration 2 RMS(Cart)= 0.00340743 RMS(Int)= 0.00059818 Iteration 3 RMS(Cart)= 0.00002346 RMS(Int)= 0.00059803 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85307 0.00001 0.00000 0.00001 0.00001 2.85308 R2 2.06986 -0.00001 0.00000 -0.00005 -0.00005 2.06981 R3 2.07615 -0.00001 0.00000 0.00044 0.00044 2.07659 R4 2.07766 -0.00001 0.00000 -0.00030 -0.00030 2.07736 R5 2.65516 -0.00007 0.00000 0.00031 0.00043 2.65558 R6 2.64150 -0.00036 0.00000 -0.00041 -0.00013 2.64137 R7 2.61496 -0.00003 0.00000 -0.00071 -0.00086 2.61410 R8 2.05977 -0.00001 0.00000 0.00003 0.00003 2.05981 R9 2.70302 0.00042 0.00000 0.00135 0.00094 2.70395 R10 2.05119 0.00033 0.00000 0.00039 0.00005 2.05124 R11 2.43681 0.00017 0.00000 -0.00099 -0.00080 2.43601 R12 2.70097 -0.00021 0.00000 -0.00040 -0.00052 2.70045 R13 4.06035 -0.00050 0.00000 0.00321 0.00273 4.06308 R14 4.42083 -0.00018 0.00000 0.00611 0.00617 4.42700 R15 4.22427 -0.00037 0.00000 0.00047 0.00076 4.22503 R16 2.62688 -0.00009 0.00000 0.00011 0.00027 2.62715 R17 2.05252 0.00001 0.00000 0.00006 0.00006 2.05258 R18 2.06090 -0.00002 0.00000 -0.00003 -0.00003 2.06087 R19 4.36217 -0.00005 0.00000 0.01436 0.01399 4.37616 R20 2.02984 0.00004 0.00000 0.00023 0.00035 2.03019 R21 2.02816 -0.00027 0.00000 -0.00031 0.00006 2.02821 R22 2.90843 0.00026 0.00000 0.00294 0.00348 2.91191 R23 4.66141 0.00008 0.00000 -0.02087 -0.02087 4.64053 R24 2.37535 -0.00015 0.00000 -0.00024 -0.00019 2.37516 R25 2.36413 -0.00023 0.00000 -0.00062 -0.00062 2.36352 A1 1.93452 -0.00001 0.00000 -0.00036 -0.00036 1.93417 A2 1.96319 -0.00001 0.00000 0.00104 0.00104 1.96423 A3 1.96604 -0.00000 0.00000 -0.00055 -0.00055 1.96550 A4 1.86916 -0.00000 0.00000 -0.00057 -0.00057 1.86860 A5 1.86721 0.00002 0.00000 0.00054 0.00054 1.86775 A6 1.85776 0.00001 0.00000 -0.00013 -0.00013 1.85764 A7 2.12237 -0.00006 0.00000 -0.00023 -0.00026 2.12210 A8 2.12749 -0.00005 0.00000 -0.00018 -0.00021 2.12728 A9 2.03327 0.00011 0.00000 0.00045 0.00051 2.03378 A10 2.14283 0.00002 0.00000 -0.00100 -0.00139 2.14144 A11 2.07473 -0.00004 0.00000 0.00009 0.00029 2.07501 A12 2.06561 0.00003 0.00000 0.00090 0.00110 2.06671 A13 2.11812 -0.00022 0.00000 0.00049 0.00088 2.11900 A14 2.12400 -0.00019 0.00000 0.00300 0.00463 2.12863 A15 2.04097 0.00041 0.00000 -0.00356 -0.00559 2.03538 A16 2.15327 0.00061 0.00000 -0.00152 -0.00299 2.15028 A17 2.01292 0.00005 0.00000 0.00037 0.00053 2.01344 A18 2.11698 -0.00066 0.00000 0.00115 0.00247 2.11945 A19 2.19206 -0.00054 0.00000 -0.00373 -0.00368 2.18837 A20 1.80470 -0.00058 0.00000 -0.01173 -0.01159 1.79311 A21 2.63853 -0.00057 0.00000 -0.01368 -0.01420 2.62433 A22 0.83399 0.00001 0.00000 -0.00134 -0.00139 0.83260 A23 2.12838 -0.00002 0.00000 -0.00111 -0.00143 2.12695 A24 2.05159 0.00008 0.00000 0.00127 0.00143 2.05302 A25 2.10321 -0.00006 0.00000 -0.00015 0.00001 2.10321 A26 2.13079 0.00006 0.00000 0.00085 0.00094 2.13173 A27 2.07711 -0.00003 0.00000 -0.00054 -0.00059 2.07652 A28 2.07526 -0.00002 0.00000 -0.00030 -0.00034 2.07492 A29 2.70690 -0.00110 0.00000 -0.01307 -0.01598 2.69092 A30 1.78041 -0.00006 0.00000 -0.01047 -0.01141 1.76900 A31 2.70242 -0.00013 0.00000 0.01223 0.01276 2.71519 A32 2.08622 0.00001 0.00000 -0.00224 -0.00271 2.08351 A33 2.10291 -0.00022 0.00000 -0.00067 -0.00073 2.10218 A34 1.46821 -0.00016 0.00000 0.00312 0.00312 1.47134 A35 2.09376 0.00021 0.00000 0.00266 0.00312 2.09688 A36 1.47011 -0.00018 0.00000 0.00760 0.00747 1.47758 A37 1.79605 0.00020 0.00000 -0.00162 -0.00121 1.79484 A38 2.00766 0.00045 0.00000 0.00245 0.00182 2.00948 A39 2.01466 0.00020 0.00000 0.00066 0.00096 2.01562 A40 2.26046 -0.00065 0.00000 -0.00300 -0.00269 2.25777 A41 1.75289 0.00040 0.00000 0.01424 0.01108 1.76397 D1 -3.08719 0.00002 0.00000 -0.03075 -0.03072 -3.11791 D2 0.06640 0.00001 0.00000 -0.03475 -0.03479 0.03161 D3 -0.99516 0.00001 0.00000 -0.03102 -0.03098 -1.02614 D4 2.15843 -0.00000 0.00000 -0.03502 -0.03506 2.12337 D5 1.10453 0.00001 0.00000 -0.03083 -0.03079 1.07374 D6 -2.02506 -0.00001 0.00000 -0.03483 -0.03486 -2.05993 D7 -3.12721 -0.00004 0.00000 -0.00566 -0.00569 -3.13290 D8 0.00873 -0.00005 0.00000 -0.00694 -0.00679 0.00194 D9 0.00300 -0.00003 0.00000 -0.00187 -0.00183 0.00117 D10 3.13894 -0.00004 0.00000 -0.00316 -0.00293 3.13601 D11 3.13335 0.00003 0.00000 0.00480 0.00477 3.13811 D12 -0.01539 0.00005 0.00000 0.00664 0.00668 -0.00872 D13 0.00317 0.00002 0.00000 0.00100 0.00089 0.00407 D14 3.13762 0.00004 0.00000 0.00285 0.00281 3.14042 D15 -0.00128 -0.00002 0.00000 -0.00122 -0.00104 -0.00233 D16 3.12514 -0.00009 0.00000 -0.00711 -0.00652 3.11862 D17 -3.13725 -0.00001 0.00000 0.00007 0.00005 -3.13720 D18 -0.01083 -0.00009 0.00000 -0.00582 -0.00542 -0.01625 D19 3.12943 0.00002 0.00000 0.00522 0.00476 3.13419 D20 -0.00615 0.00007 0.00000 0.00489 0.00459 -0.00156 D21 0.00232 0.00010 0.00000 0.01079 0.00987 0.01219 D22 -3.13327 0.00015 0.00000 0.01046 0.00971 -3.12356 D23 -3.02676 -0.00009 0.00000 0.16887 0.16773 -2.85903 D24 0.10030 -0.00017 0.00000 0.16326 0.16255 0.26286 D25 0.51387 0.00004 0.00000 -0.03292 -0.03320 0.48067 D26 0.82119 -0.00003 0.00000 -0.04755 -0.04797 0.77321 D27 0.84348 -0.00016 0.00000 -0.00455 -0.00511 0.83838 D28 -2.63407 -0.00001 0.00000 -0.03258 -0.03303 -2.66711 D29 -2.32676 -0.00008 0.00000 -0.04721 -0.04781 -2.37457 D30 -2.30446 -0.00021 0.00000 -0.00420 -0.00494 -2.30940 D31 0.01225 -0.00009 0.00000 -0.00578 -0.00554 0.00671 D32 -3.13312 -0.00007 0.00000 -0.00562 -0.00558 -3.13870 D33 -3.12347 -0.00004 0.00000 -0.00609 -0.00568 -3.12915 D34 0.01434 -0.00003 0.00000 -0.00593 -0.00572 0.00862 D35 -1.40400 0.00006 0.00000 -0.03445 -0.03464 -1.43865 D36 1.87958 -0.00011 0.00000 -0.03495 -0.03512 1.84446 D37 -0.01121 0.00004 0.00000 0.00298 0.00294 -0.00827 D38 3.13752 0.00002 0.00000 0.00114 0.00104 3.13856 D39 3.13427 0.00003 0.00000 0.00282 0.00298 3.13725 D40 -0.00018 0.00001 0.00000 0.00098 0.00107 0.00089 D41 0.00569 -0.00035 0.00000 -0.22915 -0.22936 -0.22366 D42 1.60460 -0.00002 0.00000 -0.00890 -0.00938 1.59522 D43 -1.50932 -0.00011 0.00000 -0.01247 -0.01244 -1.52177 D44 -0.01497 -0.00009 0.00000 -0.00447 -0.00467 -0.01964 D45 -3.12889 -0.00018 0.00000 -0.00805 -0.00773 -3.13663 D46 3.10055 0.00008 0.00000 -0.01570 -0.01633 3.08422 D47 -0.01338 -0.00002 0.00000 -0.01927 -0.01939 -0.03276 D48 -1.59876 0.00004 0.00000 -0.00705 -0.00748 -1.60624 D49 1.57050 -0.00006 0.00000 -0.01062 -0.01054 1.55996 D50 -0.96449 0.00033 0.00000 0.06801 0.06889 -0.89560 D51 2.14471 0.00046 0.00000 0.07229 0.07255 2.21726 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.188076 0.001800 NO RMS Displacement 0.042638 0.001200 NO Predicted change in Energy=-8.001475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011259 0.012317 0.041906 2 6 0 0.024287 -0.002409 1.551564 3 6 0 1.227320 0.019185 2.277542 4 6 0 1.266258 -0.003775 3.660123 5 6 0 0.066960 -0.048620 4.439263 6 8 0 0.063138 -0.079058 5.727979 7 6 0 -1.149617 -0.065389 3.689766 8 6 0 -1.155555 -0.047539 2.299666 9 1 0 -2.112399 -0.064490 1.776701 10 1 0 -2.082778 -0.096544 4.244766 11 1 0 2.202970 -0.007834 4.208575 12 1 0 2.170808 0.049075 1.732527 13 1 0 -1.015841 0.015753 -0.338529 14 1 0 0.512516 0.896848 -0.375098 15 1 0 0.512701 -0.863600 -0.393713 16 6 0 1.595464 0.735835 6.997155 17 1 0 1.661281 1.539840 6.287627 18 1 0 0.778333 0.712982 7.692651 19 6 0 2.634785 -0.401764 6.986775 20 8 0 3.513954 -0.313519 6.092891 21 8 0 2.466762 -1.292127 7.848936 22 17 0 2.577736 2.358029 8.557257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509787 0.000000 3 C 2.544979 1.405275 0.000000 4 C 3.829723 2.447144 1.383320 0.000000 5 C 4.398132 2.888383 2.454398 1.430869 0.000000 6 O 5.687044 4.177298 3.642868 2.393573 1.289081 7 C 3.828910 2.440066 2.766109 2.416842 1.429016 8 C 2.542148 1.397755 2.383911 2.778117 2.464228 9 H 2.743235 2.149411 3.378101 3.868628 3.440798 10 H 4.696901 3.420807 3.852286 3.400949 2.159050 11 H 4.707986 3.436043 2.163680 1.085470 2.148818 12 H 2.742846 2.154750 1.090002 2.129936 3.429597 13 H 1.095298 2.157463 3.446100 4.604082 4.899377 14 H 1.098884 2.181526 2.884048 4.202648 4.926509 15 H 1.099290 2.182728 2.902687 4.211974 4.921436 16 C 7.169985 5.715598 4.787888 3.433830 3.081316 17 H 6.638142 5.242954 4.310626 3.072876 2.912304 18 H 7.720960 6.228427 5.477805 4.124693 3.416229 19 C 7.435426 6.042822 4.933056 3.619099 3.634317 20 O 6.999248 5.735697 4.460525 3.326626 3.832288 21 O 8.287387 6.876478 5.856295 4.543921 4.351004 22 Cl 9.197846 7.821221 6.835835 5.592854 5.390161 6 7 8 9 10 6 O 0.000000 7 C 2.371766 0.000000 8 C 3.638617 1.390227 0.000000 9 H 4.510628 2.141673 1.090564 0.000000 10 H 2.608674 1.086179 2.155356 2.468451 0.000000 11 H 2.625365 3.392981 3.863315 4.953749 4.286819 12 H 4.519106 3.856048 3.375747 4.284940 4.942220 13 H 6.162443 4.031332 2.642649 2.383920 4.707181 14 H 6.196925 4.495743 3.290697 3.527689 5.391245 15 H 6.188111 4.480540 3.271593 3.498632 5.370323 16 C 2.150089 4.372214 5.499835 6.453054 4.668829 17 H 2.342669 4.150517 5.134021 6.096145 4.568261 18 H 2.235792 4.510647 5.779498 6.630177 4.552932 19 C 2.881332 5.030420 6.038307 7.056513 5.465087 20 O 3.477968 5.252188 6.021928 7.095588 5.897970 21 O 3.427448 5.646396 6.742743 7.703755 5.926025 22 Cl 4.501934 6.592313 7.673439 8.593131 6.807562 11 12 13 14 15 11 H 0.000000 12 H 2.476910 0.000000 13 H 5.571127 3.800673 0.000000 14 H 4.968515 2.812603 1.764523 0.000000 15 H 4.976986 2.846610 1.764298 1.760546 0.000000 16 C 2.949286 5.340316 7.819827 7.453108 7.639077 17 H 2.647864 4.819848 7.307241 6.791539 7.192778 18 H 3.832486 6.156527 8.258634 8.074220 8.242902 19 C 2.839021 5.293926 8.195210 7.770945 7.693382 20 O 2.315766 4.576930 7.873413 7.232462 7.168413 21 O 3.869267 6.268721 8.992978 8.731862 8.481937 22 Cl 4.964755 7.216218 9.875984 9.283703 9.734635 16 17 18 19 20 16 C 0.000000 17 H 1.074331 0.000000 18 H 1.073284 1.854019 0.000000 19 C 1.540918 2.281742 2.277572 0.000000 20 O 2.366315 2.627786 3.331150 1.256883 0.000000 21 O 2.365866 3.332645 2.625962 1.250720 2.266711 22 Cl 2.455665 2.580803 2.586808 3.175866 3.753234 21 22 21 O 0.000000 22 Cl 3.719902 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.993882 0.561765 -0.829900 2 6 0 3.618884 0.149105 -0.362409 3 6 0 2.487276 0.944164 -0.611688 4 6 0 1.218915 0.593311 -0.185384 5 6 0 0.984543 -0.617014 0.540955 6 8 0 -0.180737 -0.973639 0.961278 7 6 0 2.142084 -1.418979 0.783932 8 6 0 3.405188 -1.035875 0.347434 9 1 0 4.255702 -1.683860 0.562077 10 1 0 2.005736 -2.347829 1.330220 11 1 0 0.356208 1.226750 -0.366321 12 1 0 2.610714 1.879437 -1.157703 13 1 0 5.739176 -0.195318 -0.563369 14 1 0 5.045812 0.695823 -1.919340 15 1 0 5.325082 1.510258 -0.383687 16 6 0 -2.052561 -0.420992 0.059205 17 1 0 -1.553160 -0.532811 -0.885401 18 1 0 -2.363032 -1.296110 0.597456 19 6 0 -2.278341 0.978966 0.662173 20 8 0 -1.821466 1.932779 -0.016989 21 8 0 -2.863789 1.000984 1.767192 22 17 0 -4.094914 -0.784944 -1.254805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3813676 0.2633585 0.2569049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 796.2291065685 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.19D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999885 -0.015096 0.000834 -0.001288 Ang= -1.74 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45890896 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008194 0.000031095 -0.000039801 2 6 -0.000227401 -0.000087972 0.000197929 3 6 -0.000085175 0.000066361 -0.000009667 4 6 -0.000534430 0.000254747 0.000829893 5 6 0.001262333 0.000425162 -0.000109437 6 8 -0.001562813 0.000068759 0.000950967 7 6 0.000044123 -0.000169263 0.000165569 8 6 0.000218962 0.000038486 -0.000159716 9 1 -0.000003476 -0.000019266 -0.000005482 10 1 -0.000000947 -0.000026210 -0.000036386 11 1 0.001321893 -0.000071075 -0.001118520 12 1 -0.000025722 -0.000007346 -0.000006780 13 1 -0.000001590 0.000010551 -0.000011023 14 1 0.000004386 0.000005320 0.000002402 15 1 -0.000007786 0.000009001 0.000021778 16 6 -0.000350960 -0.000661586 -0.000473542 17 1 0.000127697 -0.000111784 -0.000090444 18 1 0.000447299 -0.000245435 -0.000371777 19 6 0.000113449 0.000336607 -0.000073699 20 8 -0.000657483 -0.000105888 0.000060030 21 8 0.000012384 0.000122653 0.000267702 22 17 -0.000086549 0.000137082 0.000010005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562813 RMS 0.000414565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377507 RMS 0.000242698 Search for a saddle point. Step number 12 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00567 0.00073 0.00717 0.01041 0.01481 Eigenvalues --- 0.01631 0.01926 0.02037 0.02075 0.02097 Eigenvalues --- 0.02170 0.02176 0.02267 0.02345 0.02634 Eigenvalues --- 0.02721 0.03985 0.04513 0.04962 0.05919 Eigenvalues --- 0.06859 0.07051 0.11335 0.14242 0.15374 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19053 0.19278 0.22136 0.22194 Eigenvalues --- 0.22909 0.23082 0.24073 0.24987 0.25050 Eigenvalues --- 0.28101 0.31392 0.33551 0.33616 0.33877 Eigenvalues --- 0.34128 0.34168 0.34696 0.34779 0.34904 Eigenvalues --- 0.35223 0.37539 0.38952 0.43384 0.44171 Eigenvalues --- 0.46282 0.48029 0.69986 0.79464 0.82765 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.48063 0.46246 -0.31786 0.24964 0.24559 R14 R15 D2 D6 D4 1 -0.18047 -0.16792 -0.12854 -0.12802 -0.12692 RFO step: Lambda0=2.550864220D-06 Lambda=-6.06370650D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01656029 RMS(Int)= 0.00028596 Iteration 2 RMS(Cart)= 0.00029365 RMS(Int)= 0.00008839 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85308 0.00003 0.00000 0.00010 0.00010 2.85318 R2 2.06981 0.00000 0.00000 0.00002 0.00002 2.06984 R3 2.07659 0.00001 0.00000 0.00014 0.00014 2.07673 R4 2.07736 -0.00002 0.00000 -0.00011 -0.00011 2.07725 R5 2.65558 -0.00003 0.00000 0.00012 0.00013 2.65572 R6 2.64137 -0.00036 0.00000 -0.00079 -0.00076 2.64062 R7 2.61410 0.00006 0.00000 -0.00010 -0.00012 2.61397 R8 2.05981 -0.00002 0.00000 -0.00005 -0.00005 2.05976 R9 2.70395 0.00030 0.00000 0.00110 0.00105 2.70500 R10 2.05124 0.00030 0.00000 0.00055 0.00050 2.05175 R11 2.43601 0.00007 0.00000 -0.00050 -0.00047 2.43554 R12 2.70045 -0.00006 0.00000 0.00006 0.00004 2.70049 R13 4.06308 -0.00034 0.00000 0.00408 0.00398 4.06706 R14 4.42700 -0.00017 0.00000 0.00231 0.00234 4.42935 R15 4.22503 -0.00034 0.00000 -0.00319 -0.00314 4.22190 R16 2.62715 -0.00005 0.00000 -0.00001 0.00000 2.62715 R17 2.05258 -0.00002 0.00000 -0.00005 -0.00005 2.05254 R18 2.06087 0.00001 0.00000 0.00005 0.00005 2.06092 R19 4.37616 -0.00007 0.00000 0.00540 0.00534 4.38150 R20 2.03019 -0.00005 0.00000 -0.00028 -0.00027 2.02992 R21 2.02821 -0.00016 0.00000 -0.00075 -0.00071 2.02750 R22 2.91191 -0.00032 0.00000 -0.00076 -0.00068 2.91123 R23 4.64053 0.00006 0.00000 -0.00804 -0.00804 4.63249 R24 2.37516 -0.00003 0.00000 -0.00010 -0.00010 2.37507 R25 2.36352 0.00010 0.00000 0.00006 0.00006 2.36358 A1 1.93417 0.00002 0.00000 0.00012 0.00012 1.93429 A2 1.96423 -0.00001 0.00000 0.00022 0.00022 1.96445 A3 1.96550 -0.00002 0.00000 -0.00026 -0.00026 1.96523 A4 1.86860 -0.00001 0.00000 -0.00019 -0.00019 1.86840 A5 1.86775 0.00001 0.00000 0.00014 0.00014 1.86789 A6 1.85764 0.00001 0.00000 -0.00003 -0.00003 1.85761 A7 2.12210 -0.00003 0.00000 -0.00004 -0.00004 2.12207 A8 2.12728 -0.00001 0.00000 0.00003 0.00003 2.12730 A9 2.03378 0.00004 0.00000 0.00001 0.00002 2.03380 A10 2.14144 0.00014 0.00000 0.00037 0.00032 2.14176 A11 2.07501 -0.00009 0.00000 -0.00040 -0.00038 2.07463 A12 2.06671 -0.00005 0.00000 0.00003 0.00005 2.06676 A13 2.11900 -0.00025 0.00000 -0.00046 -0.00041 2.11859 A14 2.12863 -0.00030 0.00000 -0.00091 -0.00071 2.12792 A15 2.03538 0.00055 0.00000 0.00130 0.00104 2.03642 A16 2.15028 0.00065 0.00000 0.00165 0.00147 2.15175 A17 2.01344 -0.00003 0.00000 -0.00024 -0.00022 2.01322 A18 2.11945 -0.00062 0.00000 -0.00141 -0.00125 2.11819 A19 2.18837 -0.00067 0.00000 -0.00533 -0.00530 2.18307 A20 1.79311 -0.00069 0.00000 -0.00760 -0.00755 1.78556 A21 2.62433 -0.00065 0.00000 -0.00816 -0.00817 2.61615 A22 0.83260 0.00004 0.00000 -0.00011 -0.00012 0.83248 A23 2.12695 0.00011 0.00000 0.00026 0.00022 2.12717 A24 2.05302 -0.00002 0.00000 0.00022 0.00024 2.05325 A25 2.10321 -0.00009 0.00000 -0.00047 -0.00045 2.10276 A26 2.13173 -0.00001 0.00000 0.00007 0.00008 2.13181 A27 2.07652 0.00000 0.00000 -0.00009 -0.00009 2.07643 A28 2.07492 0.00001 0.00000 0.00002 0.00002 2.07494 A29 2.69092 -0.00138 0.00000 -0.01267 -0.01297 2.67795 A30 1.76900 0.00004 0.00000 -0.00014 -0.00035 1.76865 A31 2.71519 -0.00028 0.00000 -0.00021 -0.00009 2.71509 A32 2.08351 0.00013 0.00000 0.00037 0.00029 2.08380 A33 2.10218 -0.00009 0.00000 -0.00009 -0.00009 2.10209 A34 1.47134 -0.00014 0.00000 0.00047 0.00045 1.47179 A35 2.09688 -0.00004 0.00000 -0.00043 -0.00037 2.09651 A36 1.47758 -0.00017 0.00000 0.00349 0.00347 1.48105 A37 1.79484 0.00023 0.00000 0.00036 0.00046 1.79530 A38 2.00948 0.00013 0.00000 0.00066 0.00055 2.01003 A39 2.01562 -0.00024 0.00000 -0.00126 -0.00120 2.01442 A40 2.25777 0.00011 0.00000 0.00061 0.00067 2.25843 A41 1.76397 0.00060 0.00000 0.00889 0.00844 1.77241 D1 -3.11791 0.00002 0.00000 -0.01115 -0.01114 -3.12905 D2 0.03161 -0.00001 0.00000 -0.01265 -0.01265 0.01896 D3 -1.02614 0.00002 0.00000 -0.01116 -0.01116 -1.03730 D4 2.12337 -0.00000 0.00000 -0.01266 -0.01267 2.11071 D5 1.07374 0.00001 0.00000 -0.01123 -0.01122 1.06252 D6 -2.05993 -0.00001 0.00000 -0.01273 -0.01274 -2.07267 D7 -3.13290 -0.00003 0.00000 -0.00310 -0.00311 -3.13601 D8 0.00194 -0.00000 0.00000 -0.00374 -0.00371 -0.00176 D9 0.00117 -0.00001 0.00000 -0.00168 -0.00167 -0.00050 D10 3.13601 0.00002 0.00000 -0.00232 -0.00227 3.13374 D11 3.13811 0.00002 0.00000 0.00259 0.00259 3.14070 D12 -0.00872 0.00003 0.00000 0.00327 0.00328 -0.00543 D13 0.00407 -0.00000 0.00000 0.00117 0.00115 0.00521 D14 3.14042 0.00001 0.00000 0.00185 0.00184 -3.14092 D15 -0.00233 0.00002 0.00000 -0.00064 -0.00061 -0.00294 D16 3.11862 0.00008 0.00000 -0.00476 -0.00464 3.11398 D17 -3.13720 -0.00001 0.00000 -0.00001 -0.00001 -3.13721 D18 -0.01625 0.00004 0.00000 -0.00412 -0.00404 -0.02029 D19 3.13419 -0.00008 0.00000 0.00329 0.00319 3.13738 D20 -0.00156 -0.00002 0.00000 0.00331 0.00325 0.00169 D21 0.01219 -0.00012 0.00000 0.00722 0.00704 0.01923 D22 -3.12356 -0.00006 0.00000 0.00724 0.00710 -3.11646 D23 -2.85903 -0.00033 0.00000 0.04858 0.04834 -2.81068 D24 0.26286 -0.00028 0.00000 0.04463 0.04448 0.30734 D25 0.48067 0.00002 0.00000 -0.01432 -0.01440 0.46627 D26 0.77321 -0.00010 0.00000 -0.01966 -0.01973 0.75348 D27 0.83838 -0.00034 0.00000 -0.00949 -0.00956 0.82882 D28 -2.66711 -0.00004 0.00000 -0.01434 -0.01446 -2.68157 D29 -2.37457 -0.00016 0.00000 -0.01967 -0.01979 -2.39436 D30 -2.30940 -0.00040 0.00000 -0.00951 -0.00962 -2.31902 D31 0.00671 0.00001 0.00000 -0.00382 -0.00378 0.00293 D32 -3.13870 -0.00002 0.00000 -0.00316 -0.00315 3.14133 D33 -3.12915 0.00006 0.00000 -0.00382 -0.00373 -3.13288 D34 0.00862 0.00003 0.00000 -0.00315 -0.00311 0.00551 D35 -1.43865 -0.00011 0.00000 -0.01169 -0.01170 -1.45034 D36 1.84446 -0.00008 0.00000 -0.01205 -0.01206 1.83240 D37 -0.00827 0.00001 0.00000 0.00167 0.00167 -0.00660 D38 3.13856 -0.00001 0.00000 0.00099 0.00097 3.13953 D39 3.13725 0.00004 0.00000 0.00099 0.00102 3.13827 D40 0.00089 0.00002 0.00000 0.00031 0.00033 0.00122 D41 -0.22366 -0.00009 0.00000 -0.07457 -0.07462 -0.29829 D42 1.59522 0.00000 0.00000 -0.00954 -0.00960 1.58561 D43 -1.52177 0.00002 0.00000 -0.01034 -0.01031 -1.53208 D44 -0.01964 -0.00010 0.00000 -0.00867 -0.00868 -0.02832 D45 -3.13663 -0.00008 0.00000 -0.00947 -0.00939 3.13717 D46 3.08422 0.00002 0.00000 -0.01365 -0.01375 3.07047 D47 -0.03276 0.00004 0.00000 -0.01445 -0.01446 -0.04722 D48 -1.60624 -0.00005 0.00000 -0.00942 -0.00947 -1.61571 D49 1.55996 -0.00003 0.00000 -0.01022 -0.01018 1.54978 D50 -0.89560 0.00043 0.00000 0.03158 0.03180 -0.86380 D51 2.21726 0.00040 0.00000 0.03249 0.03260 2.24986 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.077893 0.001800 NO RMS Displacement 0.016600 0.001200 NO Predicted change in Energy=-2.970596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011869 0.018942 0.043031 2 6 0 0.024162 -0.000547 1.552695 3 6 0 1.226628 0.029372 2.279451 4 6 0 1.265342 0.005926 3.661965 5 6 0 0.065373 -0.047349 4.440560 6 8 0 0.058879 -0.075135 5.729075 7 6 0 -1.150270 -0.075985 3.689865 8 6 0 -1.155375 -0.056745 2.299778 9 1 0 -2.111656 -0.082176 1.776068 10 1 0 -2.083715 -0.116828 4.243712 11 1 0 2.202568 0.004115 4.210081 12 1 0 2.169993 0.065851 1.734673 13 1 0 -1.014799 0.003098 -0.338289 14 1 0 0.495585 0.914699 -0.370910 15 1 0 0.531139 -0.845323 -0.394826 16 6 0 1.600980 0.737200 6.991603 17 1 0 1.677971 1.530550 6.271497 18 1 0 0.780856 0.731673 7.683340 19 6 0 2.625068 -0.413681 6.997463 20 8 0 3.500463 -0.354738 6.097556 21 8 0 2.449610 -1.283930 7.878520 22 17 0 2.599671 2.364207 8.529419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509840 0.000000 3 C 2.545058 1.405345 0.000000 4 C 3.829889 2.447364 1.383255 0.000000 5 C 4.398354 2.888538 2.454545 1.431424 0.000000 6 O 5.687016 4.177190 3.643414 2.394800 1.288831 7 C 3.828704 2.439770 2.765866 2.417162 1.429038 8 C 2.541868 1.397355 2.383647 2.778373 2.464399 9 H 2.742809 2.149018 3.377866 3.868913 3.440957 10 H 4.696341 3.420269 3.852021 3.401423 2.159202 11 H 4.707832 3.436156 2.163430 1.085737 2.150203 12 H 2.742508 2.154557 1.089978 2.129892 3.429878 13 H 1.095310 2.157609 3.446339 4.604464 4.899665 14 H 1.098958 2.181782 2.888363 4.205054 4.925532 15 H 1.099234 2.182547 2.898371 4.209660 4.922871 16 C 7.164064 5.710722 4.779701 3.425478 3.079193 17 H 6.622284 5.229381 4.288785 3.050311 2.905610 18 H 7.711916 6.220413 5.467537 4.114959 3.410926 19 C 7.441780 6.048213 4.940806 3.626358 3.636481 20 O 6.997656 5.732876 4.460469 3.325348 3.826221 21 O 8.308727 6.895356 5.879628 4.565693 4.362716 22 Cl 9.176914 7.803843 6.811666 5.570819 5.381174 6 7 8 9 10 6 O 0.000000 7 C 2.370742 0.000000 8 C 3.637970 1.390230 0.000000 9 H 4.509715 2.141710 1.090592 0.000000 10 H 2.607441 1.086155 2.155064 2.468045 0.000000 11 H 2.628503 3.393901 3.863773 4.954230 4.288121 12 H 4.520169 3.855781 3.375270 4.284407 4.941931 13 H 6.162127 4.031207 2.642488 2.383458 4.706559 14 H 6.195184 4.492237 3.286632 3.521503 5.386240 15 H 6.190184 4.483717 3.275222 3.504217 5.374402 16 C 2.152195 4.374028 5.499188 6.454212 4.675174 17 H 2.343908 4.152677 5.130488 6.096806 4.579962 18 H 2.234131 4.508814 5.775235 6.627582 4.555959 19 C 2.882490 5.030648 6.040480 7.057579 5.462958 20 O 3.472529 5.244425 6.015708 7.088400 5.888665 21 O 3.434661 5.653592 6.754574 7.712930 5.926634 22 Cl 4.499771 6.590742 7.666147 8.590060 6.815931 11 12 13 14 15 11 H 0.000000 12 H 2.476392 0.000000 13 H 5.571276 3.800528 0.000000 14 H 4.972769 2.820934 1.764467 0.000000 15 H 4.971960 2.837401 1.764353 1.760544 0.000000 16 C 2.938739 5.330084 7.817194 7.447148 7.629435 17 H 2.618138 4.792724 7.298863 6.774872 7.169369 18 H 3.822844 6.144889 8.252377 8.061379 8.234442 19 C 2.850010 5.304149 8.199732 7.784100 7.695244 20 O 2.318592 4.580588 7.869926 7.244433 7.156016 21 O 3.895836 6.296582 9.009691 8.758155 8.504185 22 Cl 4.938057 7.185793 9.862833 9.259811 9.706804 16 17 18 19 20 16 C 0.000000 17 H 1.074190 0.000000 18 H 1.072909 1.853731 0.000000 19 C 1.540558 2.281240 2.276704 0.000000 20 O 2.366365 2.627935 3.330355 1.256831 0.000000 21 O 2.364691 3.331554 2.624022 1.250752 2.267052 22 Cl 2.451410 2.577348 2.586330 3.172412 3.757399 21 22 21 O 0.000000 22 Cl 3.708786 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.989568 0.568830 -0.834151 2 6 0 3.616313 0.154238 -0.363089 3 6 0 2.481435 0.942904 -0.618141 4 6 0 1.213932 0.588886 -0.192113 5 6 0 0.983877 -0.619599 0.539743 6 8 0 -0.179918 -0.982631 0.957924 7 6 0 2.145464 -1.413055 0.791326 8 6 0 3.407324 -1.026668 0.354117 9 1 0 4.260814 -1.668709 0.574867 10 1 0 2.013484 -2.338508 1.344365 11 1 0 0.349758 1.220377 -0.374451 12 1 0 2.601943 1.876094 -1.168310 13 1 0 5.739825 -0.177722 -0.552232 14 1 0 5.043822 0.683941 -1.925717 15 1 0 5.312130 1.527572 -0.403938 16 6 0 -2.050107 -0.421004 0.052987 17 1 0 -1.543515 -0.513004 -0.889767 18 1 0 -2.356889 -1.306976 0.574594 19 6 0 -2.285619 0.966152 0.680403 20 8 0 -1.819264 1.933943 0.028087 21 8 0 -2.888522 0.964341 1.776252 22 17 0 -4.078404 -0.768963 -1.279059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3779003 0.2634067 0.2576233 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 796.4146305215 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.004971 0.000614 -0.000599 Ang= -0.58 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45895578 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024720 0.000007172 -0.000024236 2 6 0.000021068 -0.000053630 0.000028632 3 6 -0.000120420 0.000070705 -0.000100630 4 6 -0.000579817 0.000143387 0.001060602 5 6 0.001115206 0.000370223 -0.000186462 6 8 -0.001184508 -0.000060149 0.000829073 7 6 0.000017273 -0.000085278 -0.000043792 8 6 -0.000019368 0.000013769 -0.000012868 9 1 -0.000009090 -0.000008574 0.000011040 10 1 0.000020505 -0.000004117 0.000015673 11 1 0.001085261 -0.000061364 -0.001110229 12 1 0.000009327 -0.000006881 0.000002614 13 1 0.000001726 0.000007222 0.000006973 14 1 0.000000806 0.000007938 -0.000009439 15 1 -0.000006088 0.000010503 0.000018178 16 6 -0.000220389 -0.000418288 -0.000540669 17 1 0.000056681 -0.000040370 -0.000149260 18 1 0.000322855 -0.000187055 -0.000140480 19 6 -0.000026472 0.000324329 0.000069361 20 8 -0.000598787 -0.000067413 0.000113104 21 8 0.000149435 -0.000088393 0.000156998 22 17 -0.000059927 0.000126262 0.000005818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184508 RMS 0.000363387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001137985 RMS 0.000196785 Search for a saddle point. Step number 13 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00554 0.00110 0.00714 0.01040 0.01481 Eigenvalues --- 0.01631 0.01926 0.02028 0.02066 0.02097 Eigenvalues --- 0.02170 0.02176 0.02266 0.02341 0.02605 Eigenvalues --- 0.02719 0.03981 0.04512 0.04963 0.05910 Eigenvalues --- 0.06859 0.07051 0.11315 0.14192 0.15354 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19052 0.19209 0.22029 0.22136 Eigenvalues --- 0.22905 0.23038 0.24062 0.24986 0.25051 Eigenvalues --- 0.28092 0.31392 0.33551 0.33616 0.33877 Eigenvalues --- 0.34120 0.34168 0.34696 0.34779 0.34899 Eigenvalues --- 0.35223 0.37532 0.38952 0.43384 0.44170 Eigenvalues --- 0.46282 0.48028 0.69982 0.79454 0.82765 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.47656 -0.45361 0.31206 -0.23815 -0.23444 R14 R15 D24 D2 D6 1 0.17570 0.16761 -0.15639 0.14631 0.14578 RFO step: Lambda0=3.507555439D-06 Lambda=-7.70958968D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02712131 RMS(Int)= 0.00074018 Iteration 2 RMS(Cart)= 0.00079584 RMS(Int)= 0.00022935 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00022935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85318 0.00001 0.00000 0.00009 0.00009 2.85328 R2 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R3 2.07673 0.00001 0.00000 0.00026 0.00026 2.07699 R4 2.07725 -0.00002 0.00000 -0.00014 -0.00014 2.07711 R5 2.65572 -0.00008 0.00000 -0.00008 -0.00005 2.65567 R6 2.64062 -0.00008 0.00000 -0.00029 -0.00020 2.64041 R7 2.61397 0.00013 0.00000 0.00028 0.00023 2.61421 R8 2.05976 0.00001 0.00000 0.00008 0.00008 2.05984 R9 2.70500 0.00008 0.00000 0.00115 0.00104 2.70604 R10 2.05175 0.00012 0.00000 0.00023 0.00011 2.05185 R11 2.43554 0.00017 0.00000 -0.00069 -0.00061 2.43493 R12 2.70049 0.00004 0.00000 0.00084 0.00080 2.70129 R13 4.06706 -0.00028 0.00000 0.01681 0.01657 4.08363 R14 4.42935 -0.00014 0.00000 0.00286 0.00293 4.43228 R15 4.22190 -0.00020 0.00000 0.00324 0.00338 4.22527 R16 2.62715 -0.00005 0.00000 -0.00010 -0.00005 2.62711 R17 2.05254 -0.00001 0.00000 -0.00005 -0.00005 2.05249 R18 2.06092 0.00000 0.00000 0.00011 0.00011 2.06103 R19 4.38150 -0.00008 0.00000 0.01337 0.01322 4.39472 R20 2.02992 0.00003 0.00000 -0.00006 -0.00001 2.02992 R21 2.02750 -0.00003 0.00000 -0.00070 -0.00061 2.02690 R22 2.91123 -0.00015 0.00000 -0.00066 -0.00044 2.91079 R23 4.63249 0.00006 0.00000 -0.02219 -0.02219 4.61030 R24 2.37507 -0.00008 0.00000 -0.00043 -0.00043 2.37464 R25 2.36358 0.00015 0.00000 0.00042 0.00042 2.36399 A1 1.93429 -0.00001 0.00000 -0.00015 -0.00015 1.93414 A2 1.96445 0.00001 0.00000 0.00058 0.00058 1.96502 A3 1.96523 -0.00002 0.00000 -0.00029 -0.00029 1.96495 A4 1.86840 -0.00000 0.00000 -0.00033 -0.00033 1.86807 A5 1.86789 0.00001 0.00000 0.00021 0.00021 1.86810 A6 1.85761 0.00000 0.00000 -0.00003 -0.00003 1.85758 A7 2.12207 -0.00002 0.00000 -0.00008 -0.00009 2.12198 A8 2.12730 0.00004 0.00000 0.00057 0.00057 2.12787 A9 2.03380 -0.00002 0.00000 -0.00049 -0.00047 2.03333 A10 2.14176 0.00015 0.00000 0.00120 0.00108 2.14284 A11 2.07463 -0.00007 0.00000 -0.00064 -0.00058 2.07405 A12 2.06676 -0.00008 0.00000 -0.00056 -0.00051 2.06626 A13 2.11859 -0.00015 0.00000 -0.00052 -0.00040 2.11819 A14 2.12792 -0.00038 0.00000 -0.00431 -0.00379 2.12413 A15 2.03642 0.00053 0.00000 0.00468 0.00403 2.04045 A16 2.15175 0.00047 0.00000 0.00292 0.00249 2.15424 A17 2.01322 -0.00006 0.00000 -0.00115 -0.00111 2.01212 A18 2.11819 -0.00042 0.00000 -0.00177 -0.00138 2.11682 A19 2.18307 -0.00056 0.00000 -0.01017 -0.01009 2.17298 A20 1.78556 -0.00059 0.00000 -0.01369 -0.01358 1.77198 A21 2.61615 -0.00052 0.00000 -0.01491 -0.01492 2.60124 A22 0.83248 0.00006 0.00000 -0.00054 -0.00058 0.83189 A23 2.12717 0.00014 0.00000 0.00128 0.00118 2.12834 A24 2.05325 -0.00009 0.00000 -0.00084 -0.00079 2.05246 A25 2.10276 -0.00004 0.00000 -0.00043 -0.00038 2.10238 A26 2.13181 -0.00005 0.00000 -0.00032 -0.00030 2.13151 A27 2.07643 0.00004 0.00000 0.00032 0.00031 2.07674 A28 2.07494 0.00001 0.00000 0.00001 -0.00001 2.07493 A29 2.67795 -0.00114 0.00000 -0.02397 -0.02459 2.65336 A30 1.76865 0.00001 0.00000 0.00121 0.00068 1.76933 A31 2.71509 -0.00022 0.00000 -0.00250 -0.00222 2.71288 A32 2.08380 0.00011 0.00000 0.00093 0.00073 2.08453 A33 2.10209 -0.00002 0.00000 0.00032 0.00030 2.10239 A34 1.47179 -0.00011 0.00000 0.00206 0.00201 1.47380 A35 2.09651 -0.00008 0.00000 -0.00174 -0.00161 2.09490 A36 1.48105 -0.00014 0.00000 0.00775 0.00772 1.48877 A37 1.79530 0.00020 0.00000 0.00177 0.00202 1.79731 A38 2.01003 0.00002 0.00000 0.00010 -0.00024 2.00979 A39 2.01442 0.00011 0.00000 0.00088 0.00104 2.01546 A40 2.25843 -0.00014 0.00000 -0.00096 -0.00078 2.25765 A41 1.77241 0.00052 0.00000 0.01671 0.01549 1.78790 D1 -3.12905 0.00001 0.00000 -0.01531 -0.01529 3.13885 D2 0.01896 -0.00001 0.00000 -0.01710 -0.01712 0.00183 D3 -1.03730 0.00001 0.00000 -0.01545 -0.01543 -1.05273 D4 2.11071 -0.00001 0.00000 -0.01724 -0.01726 2.09344 D5 1.06252 0.00001 0.00000 -0.01527 -0.01525 1.04726 D6 -2.07267 -0.00001 0.00000 -0.01707 -0.01709 -2.08975 D7 -3.13601 -0.00001 0.00000 -0.00395 -0.00397 -3.13998 D8 -0.00176 0.00001 0.00000 -0.00556 -0.00548 -0.00724 D9 -0.00050 0.00001 0.00000 -0.00225 -0.00223 -0.00273 D10 3.13374 0.00003 0.00000 -0.00386 -0.00374 3.13001 D11 3.14070 0.00000 0.00000 0.00324 0.00323 -3.13926 D12 -0.00543 0.00002 0.00000 0.00442 0.00444 -0.00099 D13 0.00521 -0.00001 0.00000 0.00154 0.00148 0.00669 D14 -3.14092 -0.00000 0.00000 0.00272 0.00270 -3.13822 D15 -0.00294 0.00002 0.00000 -0.00140 -0.00131 -0.00425 D16 3.11398 0.00009 0.00000 -0.00847 -0.00814 3.10584 D17 -3.13721 -0.00001 0.00000 0.00020 0.00019 -3.13702 D18 -0.02029 0.00006 0.00000 -0.00686 -0.00664 -0.02694 D19 3.13738 -0.00008 0.00000 0.00625 0.00597 -3.13983 D20 0.00169 -0.00004 0.00000 0.00547 0.00531 0.00700 D21 0.01923 -0.00013 0.00000 0.01308 0.01259 0.03182 D22 -3.11646 -0.00009 0.00000 0.01230 0.01193 -3.10454 D23 -2.81068 -0.00030 0.00000 0.06854 0.06788 -2.74280 D24 0.30734 -0.00024 0.00000 0.06172 0.06129 0.36863 D25 0.46627 0.00002 0.00000 -0.02416 -0.02437 0.44190 D26 0.75348 -0.00005 0.00000 -0.03277 -0.03295 0.72053 D27 0.82882 -0.00027 0.00000 -0.02024 -0.02039 0.80843 D28 -2.68157 -0.00002 0.00000 -0.02333 -0.02366 -2.70523 D29 -2.39436 -0.00010 0.00000 -0.03194 -0.03224 -2.42660 D30 -2.31902 -0.00032 0.00000 -0.01940 -0.01969 -2.33870 D31 0.00293 0.00003 0.00000 -0.00618 -0.00606 -0.00313 D32 3.14133 -0.00000 0.00000 -0.00464 -0.00463 3.13670 D33 -3.13288 0.00007 0.00000 -0.00697 -0.00673 -3.13961 D34 0.00551 0.00004 0.00000 -0.00543 -0.00529 0.00022 D35 -1.45034 -0.00011 0.00000 -0.01818 -0.01815 -1.46850 D36 1.83240 -0.00008 0.00000 -0.02688 -0.02686 1.80554 D37 -0.00660 -0.00000 0.00000 0.00283 0.00282 -0.00378 D38 3.13953 -0.00002 0.00000 0.00165 0.00160 3.14113 D39 3.13827 0.00003 0.00000 0.00125 0.00135 3.13962 D40 0.00122 0.00001 0.00000 0.00007 0.00013 0.00135 D41 -0.29829 -0.00001 0.00000 -0.11306 -0.11321 -0.41149 D42 1.58561 -0.00000 0.00000 -0.01989 -0.02006 1.56555 D43 -1.53208 0.00004 0.00000 -0.02091 -0.02086 -1.55295 D44 -0.02832 -0.00006 0.00000 -0.01302 -0.01305 -0.04137 D45 3.13717 -0.00003 0.00000 -0.01404 -0.01385 3.12332 D46 3.07047 0.00003 0.00000 -0.02635 -0.02660 3.04387 D47 -0.04722 0.00006 0.00000 -0.02737 -0.02740 -0.07462 D48 -1.61571 -0.00004 0.00000 -0.01658 -0.01670 -1.63241 D49 1.54978 -0.00001 0.00000 -0.01760 -0.01750 1.53228 D50 -0.86380 0.00036 0.00000 0.05413 0.05467 -0.80914 D51 2.24986 0.00032 0.00000 0.05536 0.05563 2.30549 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.127070 0.001800 NO RMS Displacement 0.027190 0.001200 NO Predicted change in Energy=-3.879810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014537 0.030543 0.044421 2 6 0 0.023647 0.003357 1.554039 3 6 0 1.223951 0.046291 2.283660 4 6 0 1.261213 0.020873 3.666303 5 6 0 0.060149 -0.046531 4.443124 6 8 0 0.048378 -0.070336 5.731360 7 6 0 -1.153111 -0.093574 3.688702 8 6 0 -1.156298 -0.071026 2.298683 9 1 0 -2.111307 -0.109618 1.773338 10 1 0 -2.086892 -0.149978 4.240559 11 1 0 2.199948 0.021881 4.211942 12 1 0 2.167865 0.093559 1.740577 13 1 0 -1.010335 -0.013301 -0.339527 14 1 0 0.472670 0.942238 -0.364159 15 1 0 0.559966 -0.815877 -0.396291 16 6 0 1.611528 0.738932 6.984919 17 1 0 1.701991 1.511890 6.244494 18 1 0 0.787533 0.760265 7.671227 19 6 0 2.611688 -0.432061 7.017431 20 8 0 3.475689 -0.421981 6.105042 21 8 0 2.431821 -1.268175 7.930388 22 17 0 2.635711 2.375822 8.476098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509890 0.000000 3 C 2.545019 1.405319 0.000000 4 C 3.830447 2.448170 1.383378 0.000000 5 C 4.399615 2.889747 2.454859 1.431974 0.000000 6 O 5.687935 4.178045 3.644476 2.396612 1.288510 7 C 3.828784 2.439455 2.764801 2.417139 1.429463 8 C 2.542217 1.397247 2.383185 2.779062 2.465557 9 H 2.743722 2.149159 3.377674 3.869656 3.441942 10 H 4.696399 3.419836 3.850929 3.401289 2.159055 11 H 4.705776 3.435270 2.161351 1.085793 2.153338 12 H 2.741849 2.154206 1.090022 2.129724 3.430139 13 H 1.095309 2.157542 3.446259 4.605190 4.901102 14 H 1.099095 2.182338 2.894493 4.208959 4.925222 15 H 1.099157 2.182331 2.892464 4.206729 4.925612 16 C 7.157004 5.705865 4.767788 3.413436 3.079683 17 H 6.594149 5.205083 4.250260 3.010729 2.892966 18 H 7.700531 6.210992 5.452164 4.100060 3.405973 19 C 7.455338 6.061039 4.956129 3.641289 3.645002 20 O 6.993960 5.727926 4.460108 3.323773 3.816916 21 O 8.349755 6.933537 5.922188 4.605909 4.390701 22 Cl 9.135867 7.769580 6.765062 5.528938 5.363412 6 7 8 9 10 6 O 0.000000 7 C 2.369930 0.000000 8 C 3.637927 1.390205 0.000000 9 H 4.509071 2.141732 1.090651 0.000000 10 H 2.605419 1.086128 2.154790 2.467672 0.000000 11 H 2.635600 3.395602 3.864399 4.954897 4.290379 12 H 4.521663 3.854749 3.374705 4.284118 4.940868 13 H 6.162775 4.031558 2.642876 2.384452 4.706893 14 H 6.193600 4.487956 3.281915 3.514574 5.380308 15 H 6.194002 4.488153 3.280740 3.513088 5.380489 16 C 2.160963 4.381934 5.502517 6.460659 4.690414 17 H 2.345460 4.154660 5.122974 6.096045 4.597085 18 H 2.235918 4.511723 5.773538 6.629107 4.567312 19 C 2.890567 5.036737 6.049350 7.064783 5.465093 20 O 3.465509 5.231858 6.005567 7.076422 5.873039 21 O 3.457072 5.676560 6.784089 7.738963 5.940032 22 Cl 4.495728 6.585761 7.650284 8.581293 6.828062 11 12 13 14 15 11 H 0.000000 12 H 2.472613 0.000000 13 H 5.569833 3.799896 0.000000 14 H 4.977073 2.832641 1.764359 0.000000 15 H 4.962580 2.824645 1.764426 1.760574 0.000000 16 C 2.924004 5.313110 7.815852 7.439576 7.616133 17 H 2.568921 4.744889 7.282325 6.746113 7.129008 18 H 3.808776 6.125555 8.246388 8.043611 8.223190 19 C 2.871647 5.321508 8.210922 7.807174 7.701958 20 O 2.325586 4.585274 7.862818 7.261527 7.136100 21 O 3.942696 6.343324 9.045145 8.804756 8.546462 22 Cl 4.890189 7.127050 9.834470 9.213254 9.654789 16 17 18 19 20 16 C 0.000000 17 H 1.074187 0.000000 18 H 1.072587 1.853845 0.000000 19 C 1.540325 2.281211 2.275221 0.000000 20 O 2.365797 2.627795 3.328186 1.256604 0.000000 21 O 2.365432 3.332214 2.624008 1.250972 2.266626 22 Cl 2.439667 2.568709 2.583333 3.164253 3.762335 21 22 21 O 0.000000 22 Cl 3.690269 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.981217 0.585683 -0.841036 2 6 0 3.611867 0.164597 -0.364239 3 6 0 2.470397 0.941475 -0.625823 4 6 0 1.204900 0.580369 -0.199381 5 6 0 0.983395 -0.626206 0.539309 6 8 0 -0.177350 -1.001705 0.953954 7 6 0 2.153075 -1.404865 0.801804 8 6 0 3.412251 -1.011635 0.363037 9 1 0 4.271039 -1.643854 0.591732 10 1 0 2.028712 -2.325889 1.363875 11 1 0 0.339603 1.210074 -0.382903 12 1 0 2.584139 1.872616 -1.180970 13 1 0 5.740019 -0.144228 -0.539124 14 1 0 5.038177 0.675520 -1.934972 15 1 0 5.289690 1.558439 -0.432701 16 6 0 -2.049172 -0.421472 0.043255 17 1 0 -1.525912 -0.480790 -0.892991 18 1 0 -2.350161 -1.324816 0.537035 19 6 0 -2.301934 0.943204 0.711364 20 8 0 -1.816173 1.931965 0.106845 21 8 0 -2.937270 0.905648 1.788335 22 17 0 -4.044997 -0.740661 -1.323046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3699656 0.2635361 0.2588350 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 796.6266510206 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.22D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999958 -0.008973 0.001249 -0.001188 Ang= -1.05 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45900088 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003346 -0.000014288 0.000020267 2 6 0.000180369 0.000024367 -0.000028158 3 6 -0.000135864 0.000023700 -0.000186693 4 6 -0.000481578 -0.000072255 0.000853652 5 6 0.000699787 0.000311113 -0.000012682 6 8 -0.000712601 -0.000393973 0.000240730 7 6 -0.000020446 0.000069432 -0.000209174 8 6 -0.000093968 -0.000029667 0.000132666 9 1 0.000005648 0.000005386 0.000013153 10 1 -0.000001582 0.000021891 0.000040571 11 1 0.000745234 -0.000031722 -0.000772448 12 1 0.000016086 0.000000070 0.000019352 13 1 -0.000010220 -0.000002269 -0.000006182 14 1 -0.000005055 0.000003356 -0.000001549 15 1 -0.000001191 0.000008089 0.000014729 16 6 0.000218521 0.000170805 -0.000066263 17 1 -0.000063968 -0.000181561 -0.000111965 18 1 0.000089800 -0.000097815 -0.000028833 19 6 -0.000011155 0.000035975 0.000093638 20 8 -0.000322003 0.000152482 0.000004708 21 8 -0.000049781 0.000032980 0.000029002 22 17 -0.000042687 -0.000036096 -0.000038521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853652 RMS 0.000242782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717194 RMS 0.000122451 Search for a saddle point. Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00558 0.00125 0.00713 0.01041 0.01481 Eigenvalues --- 0.01631 0.01926 0.02027 0.02066 0.02097 Eigenvalues --- 0.02170 0.02176 0.02269 0.02340 0.02604 Eigenvalues --- 0.02717 0.03979 0.04514 0.04963 0.05911 Eigenvalues --- 0.06859 0.07051 0.11307 0.14180 0.15347 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19039 0.19076 0.21893 0.22135 Eigenvalues --- 0.22910 0.23004 0.24053 0.24985 0.25051 Eigenvalues --- 0.28078 0.31392 0.33557 0.33616 0.33877 Eigenvalues --- 0.34107 0.34168 0.34696 0.34779 0.34898 Eigenvalues --- 0.35223 0.37516 0.38950 0.43383 0.44169 Eigenvalues --- 0.46282 0.48028 0.69975 0.79426 0.82765 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.47775 -0.45683 0.31204 -0.24198 -0.23802 R14 R15 D24 D2 D6 1 0.17369 0.16779 -0.14620 0.14204 0.14152 RFO step: Lambda0=4.836832948D-07 Lambda=-1.38927520D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00694713 RMS(Int)= 0.00005938 Iteration 2 RMS(Cart)= 0.00006265 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 -0.00003 0.00000 -0.00009 -0.00009 2.85319 R2 2.06983 0.00001 0.00000 0.00003 0.00003 2.06987 R3 2.07699 0.00000 0.00000 0.00007 0.00007 2.07706 R4 2.07711 -0.00001 0.00000 -0.00012 -0.00012 2.07699 R5 2.65567 -0.00011 0.00000 -0.00030 -0.00030 2.65537 R6 2.64041 0.00003 0.00000 0.00006 0.00006 2.64048 R7 2.61421 0.00016 0.00000 0.00039 0.00039 2.61460 R8 2.05984 0.00000 0.00000 0.00002 0.00002 2.05986 R9 2.70604 -0.00003 0.00000 -0.00017 -0.00018 2.70586 R10 2.05185 0.00008 0.00000 0.00015 0.00014 2.05199 R11 2.43493 0.00001 0.00000 0.00018 0.00018 2.43511 R12 2.70129 0.00008 0.00000 0.00017 0.00017 2.70146 R13 4.08363 -0.00002 0.00000 -0.00252 -0.00253 4.08109 R14 4.43228 -0.00007 0.00000 -0.00521 -0.00520 4.42708 R15 4.22527 -0.00003 0.00000 -0.00122 -0.00121 4.22406 R16 2.62711 -0.00014 0.00000 -0.00031 -0.00031 2.62680 R17 2.05249 0.00002 0.00000 0.00006 0.00006 2.05254 R18 2.06103 -0.00001 0.00000 -0.00004 -0.00004 2.06099 R19 4.39472 -0.00007 0.00000 -0.00458 -0.00459 4.39013 R20 2.02992 -0.00009 0.00000 -0.00038 -0.00038 2.02954 R21 2.02690 0.00004 0.00000 -0.00013 -0.00013 2.02677 R22 2.91079 -0.00017 0.00000 -0.00058 -0.00056 2.91023 R23 4.61030 -0.00007 0.00000 -0.00178 -0.00178 4.60853 R24 2.37464 0.00006 0.00000 0.00010 0.00010 2.37474 R25 2.36399 0.00001 0.00000 0.00004 0.00004 2.36404 A1 1.93414 0.00001 0.00000 0.00002 0.00002 1.93415 A2 1.96502 0.00000 0.00000 0.00021 0.00021 1.96523 A3 1.96495 -0.00002 0.00000 -0.00030 -0.00030 1.96465 A4 1.86807 -0.00000 0.00000 -0.00008 -0.00008 1.86799 A5 1.86810 0.00000 0.00000 0.00012 0.00012 1.86822 A6 1.85758 0.00001 0.00000 0.00003 0.00003 1.85762 A7 2.12198 0.00003 0.00000 0.00013 0.00013 2.12211 A8 2.12787 -0.00001 0.00000 0.00006 0.00006 2.12793 A9 2.03333 -0.00003 0.00000 -0.00019 -0.00019 2.03314 A10 2.14284 0.00009 0.00000 0.00052 0.00051 2.14336 A11 2.07405 -0.00002 0.00000 -0.00008 -0.00007 2.07398 A12 2.06626 -0.00007 0.00000 -0.00045 -0.00044 2.06582 A13 2.11819 -0.00009 0.00000 -0.00040 -0.00039 2.11780 A14 2.12413 -0.00027 0.00000 -0.00213 -0.00208 2.12205 A15 2.04045 0.00036 0.00000 0.00253 0.00248 2.04293 A16 2.15424 0.00030 0.00000 0.00155 0.00152 2.15576 A17 2.01212 -0.00004 0.00000 -0.00019 -0.00019 2.01193 A18 2.11682 -0.00026 0.00000 -0.00136 -0.00133 2.11549 A19 2.17298 -0.00034 0.00000 -0.00440 -0.00439 2.16859 A20 1.77198 -0.00033 0.00000 -0.00580 -0.00578 1.76619 A21 2.60124 -0.00031 0.00000 -0.00513 -0.00513 2.59611 A22 0.83189 0.00002 0.00000 0.00084 0.00083 0.83273 A23 2.12834 0.00010 0.00000 0.00052 0.00051 2.12886 A24 2.05246 -0.00008 0.00000 -0.00052 -0.00051 2.05195 A25 2.10238 -0.00001 0.00000 -0.00000 -0.00000 2.10238 A26 2.13151 -0.00003 0.00000 -0.00026 -0.00026 2.13125 A27 2.07674 0.00002 0.00000 0.00022 0.00022 2.07696 A28 2.07493 0.00001 0.00000 0.00004 0.00004 2.07497 A29 2.65336 -0.00072 0.00000 -0.00921 -0.00925 2.64412 A30 1.76933 -0.00005 0.00000 -0.00057 -0.00062 1.76871 A31 2.71288 -0.00002 0.00000 0.00047 0.00049 2.71337 A32 2.08453 0.00007 0.00000 0.00094 0.00093 2.08546 A33 2.10239 -0.00002 0.00000 0.00016 0.00016 2.10255 A34 1.47380 0.00004 0.00000 0.00053 0.00053 1.47433 A35 2.09490 -0.00005 0.00000 -0.00120 -0.00119 2.09371 A36 1.48877 -0.00001 0.00000 0.00109 0.00109 1.48986 A37 1.79731 0.00006 0.00000 0.00026 0.00029 1.79760 A38 2.00979 0.00001 0.00000 0.00026 0.00023 2.01002 A39 2.01546 -0.00009 0.00000 -0.00041 -0.00039 2.01507 A40 2.25765 0.00008 0.00000 0.00014 0.00016 2.25781 A41 1.78790 0.00029 0.00000 0.00449 0.00441 1.79231 D1 3.13885 0.00000 0.00000 -0.00883 -0.00883 3.13002 D2 0.00183 -0.00001 0.00000 -0.00973 -0.00974 -0.00790 D3 -1.05273 0.00000 0.00000 -0.00878 -0.00878 -1.06151 D4 2.09344 -0.00001 0.00000 -0.00968 -0.00968 2.08376 D5 1.04726 0.00000 0.00000 -0.00880 -0.00880 1.03847 D6 -2.08975 -0.00001 0.00000 -0.00970 -0.00970 -2.09945 D7 -3.13998 0.00000 0.00000 -0.00073 -0.00074 -3.14072 D8 -0.00724 0.00003 0.00000 -0.00084 -0.00083 -0.00807 D9 -0.00273 0.00001 0.00000 0.00012 0.00012 -0.00261 D10 3.13001 0.00004 0.00000 0.00002 0.00002 3.13003 D11 -3.13926 -0.00001 0.00000 0.00085 0.00085 -3.13841 D12 -0.00099 -0.00000 0.00000 0.00077 0.00077 -0.00022 D13 0.00669 -0.00002 0.00000 -0.00001 -0.00001 0.00668 D14 -3.13822 -0.00002 0.00000 -0.00008 -0.00009 -3.13831 D15 -0.00425 0.00002 0.00000 -0.00003 -0.00003 -0.00427 D16 3.10584 0.00011 0.00000 0.00007 0.00010 3.10594 D17 -3.13702 -0.00001 0.00000 0.00007 0.00007 -3.13696 D18 -0.02694 0.00008 0.00000 0.00017 0.00019 -0.02675 D19 -3.13983 -0.00008 0.00000 -0.00021 -0.00023 -3.14006 D20 0.00700 -0.00005 0.00000 -0.00016 -0.00017 0.00683 D21 0.03182 -0.00016 0.00000 -0.00023 -0.00027 0.03155 D22 -3.10454 -0.00013 0.00000 -0.00018 -0.00021 -3.10475 D23 -2.74280 -0.00024 0.00000 0.01681 0.01676 -2.72603 D24 0.36863 -0.00016 0.00000 0.01687 0.01684 0.38546 D25 0.44190 0.00006 0.00000 -0.00327 -0.00329 0.43861 D26 0.72053 -0.00000 0.00000 -0.00539 -0.00540 0.71513 D27 0.80843 -0.00011 0.00000 -0.00288 -0.00289 0.80554 D28 -2.70523 0.00003 0.00000 -0.00332 -0.00335 -2.70858 D29 -2.42660 -0.00003 0.00000 -0.00544 -0.00546 -2.43206 D30 -2.33870 -0.00013 0.00000 -0.00293 -0.00295 -2.34165 D31 -0.00313 0.00005 0.00000 0.00026 0.00027 -0.00285 D32 3.13670 0.00002 0.00000 0.00013 0.00013 3.13683 D33 -3.13961 0.00008 0.00000 0.00030 0.00032 -3.13929 D34 0.00022 0.00005 0.00000 0.00017 0.00018 0.00040 D35 -1.46850 -0.00007 0.00000 -0.00503 -0.00502 -1.47352 D36 1.80554 -0.00001 0.00000 -0.00789 -0.00789 1.79765 D37 -0.00378 -0.00002 0.00000 -0.00019 -0.00019 -0.00398 D38 3.14113 -0.00002 0.00000 -0.00012 -0.00012 3.14101 D39 3.13962 0.00001 0.00000 -0.00005 -0.00004 3.13958 D40 0.00135 0.00001 0.00000 0.00003 0.00003 0.00138 D41 -0.41149 0.00006 0.00000 -0.02832 -0.02832 -0.43981 D42 1.56555 0.00001 0.00000 -0.00426 -0.00427 1.56127 D43 -1.55295 0.00004 0.00000 -0.00411 -0.00410 -1.55705 D44 -0.04137 0.00006 0.00000 -0.00217 -0.00217 -0.04355 D45 3.12332 0.00009 0.00000 -0.00202 -0.00200 3.12132 D46 3.04387 -0.00004 0.00000 -0.00414 -0.00416 3.03972 D47 -0.07462 -0.00001 0.00000 -0.00398 -0.00398 -0.07860 D48 -1.63241 -0.00002 0.00000 -0.00300 -0.00301 -1.63542 D49 1.53228 0.00001 0.00000 -0.00284 -0.00283 1.52945 D50 -0.80914 0.00016 0.00000 0.01390 0.01396 -0.79518 D51 2.30549 0.00013 0.00000 0.01371 0.01374 2.31923 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.029545 0.001800 NO RMS Displacement 0.006957 0.001200 NO Predicted change in Energy=-6.747080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015574 0.032639 0.045887 2 6 0 0.024283 0.004152 1.555437 3 6 0 1.223998 0.049842 2.285557 4 6 0 1.261384 0.024190 3.668398 5 6 0 0.060296 -0.046325 4.444729 6 8 0 0.046185 -0.070819 5.733025 7 6 0 -1.152526 -0.095908 3.689596 8 6 0 -1.155725 -0.073171 2.299745 9 1 0 -2.110588 -0.113905 1.774338 10 1 0 -2.086214 -0.154590 4.241432 11 1 0 2.201334 0.027529 4.212082 12 1 0 2.168023 0.099477 1.742858 13 1 0 -1.008543 -0.022805 -0.338622 14 1 0 0.463252 0.949934 -0.361853 15 1 0 0.571064 -0.807027 -0.395023 16 6 0 1.611748 0.738331 6.981327 17 1 0 1.703948 1.506202 6.236128 18 1 0 0.788658 0.765543 7.668406 19 6 0 2.606606 -0.436623 7.019105 20 8 0 3.467413 -0.437615 6.103573 21 8 0 2.425890 -1.264801 7.939134 22 17 0 2.644284 2.378945 8.461072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509843 0.000000 3 C 2.544937 1.405161 0.000000 4 C 3.830757 2.448556 1.383584 0.000000 5 C 4.399778 2.889957 2.454684 1.431877 0.000000 6 O 5.688161 4.178319 3.645112 2.397586 1.288607 7 C 3.828524 2.439166 2.764133 2.416988 1.429552 8 C 2.542245 1.397280 2.382942 2.779407 2.465844 9 H 2.744008 2.149309 3.377516 3.869977 3.442135 10 H 4.696293 3.419645 3.850291 3.400992 2.158833 11 H 4.704758 3.434802 2.160366 1.085869 2.154907 12 H 2.741754 2.154027 1.090032 2.129640 3.429850 13 H 1.095326 2.157525 3.446133 4.605539 4.901369 14 H 1.099134 2.182475 2.897875 4.211524 4.925255 15 H 1.099095 2.182034 2.888953 4.204622 4.925723 16 C 7.151650 5.700820 4.761788 3.407089 3.075227 17 H 6.583394 5.194834 4.237729 2.997576 2.884621 18 H 7.696596 6.207445 5.447643 4.095502 3.403195 19 C 7.453819 6.059236 4.955273 3.639946 3.641900 20 O 6.987981 5.721524 4.455084 3.318118 3.809634 21 O 8.354419 6.937546 5.927543 4.610505 4.392218 22 Cl 9.123080 7.758340 6.751216 5.516068 5.356299 6 7 8 9 10 6 O 0.000000 7 C 2.369207 0.000000 8 C 3.637583 1.390041 0.000000 9 H 4.508296 2.141593 1.090630 0.000000 10 H 2.603651 1.086159 2.154667 2.467550 0.000000 11 H 2.639623 3.396558 3.864844 4.955327 4.291515 12 H 4.522458 3.854090 3.374497 4.284044 4.940238 13 H 6.162764 4.031454 2.642949 2.384827 4.706978 14 H 6.193821 4.485394 3.279014 3.509945 5.376801 15 H 6.194390 4.490052 3.283613 3.518210 5.383634 16 C 2.159622 4.378659 5.498605 6.457153 4.688204 17 H 2.342709 4.148617 5.115394 6.089581 4.593732 18 H 2.235277 4.510123 5.771186 6.627148 4.566802 19 C 2.888523 5.033168 6.046452 7.061419 5.460547 20 O 3.460728 5.223780 5.997944 7.068320 5.864337 21 O 3.457673 5.677141 6.786063 7.740084 5.938405 22 Cl 4.493740 6.580854 7.642963 8.575285 6.826549 11 12 13 14 15 11 H 0.000000 12 H 2.470496 0.000000 13 H 5.569089 3.799748 0.000000 14 H 4.979221 2.838896 1.764353 0.000000 15 H 4.957789 2.818255 1.764467 1.760578 0.000000 16 C 2.919173 5.306518 7.811972 7.435463 7.608002 17 H 2.555509 4.731143 7.274806 6.736625 7.113832 18 H 3.806113 6.120327 8.244023 8.038964 8.218224 19 C 2.873858 5.321516 8.208331 7.809932 7.697396 20 O 2.323156 4.581780 7.855452 7.263057 7.124398 21 O 3.951134 6.349927 9.047603 8.812683 8.550327 22 Cl 4.876400 7.110358 9.825791 9.200162 9.637379 16 17 18 19 20 16 C 0.000000 17 H 1.073987 0.000000 18 H 1.072518 1.854117 0.000000 19 C 1.540028 2.280880 2.274144 0.000000 20 O 2.365754 2.627889 3.327465 1.256658 0.000000 21 O 2.364901 3.331649 2.622236 1.250995 2.266780 22 Cl 2.438727 2.568324 2.583550 3.163560 3.764087 21 22 21 O 0.000000 22 Cl 3.687410 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.977552 0.589485 -0.841827 2 6 0 3.608926 0.166916 -0.364411 3 6 0 2.466265 0.941484 -0.626798 4 6 0 1.200842 0.578928 -0.200695 5 6 0 0.981136 -0.627446 0.538672 6 8 0 -0.178360 -1.006124 0.954221 7 6 0 2.152228 -1.403939 0.801768 8 6 0 3.410937 -1.009238 0.363501 9 1 0 4.270499 -1.640081 0.592988 10 1 0 2.028860 -2.324829 1.364337 11 1 0 0.336038 1.208831 -0.386292 12 1 0 2.578582 1.872496 -1.182469 13 1 0 5.738792 -0.134288 -0.531336 14 1 0 5.036980 0.669521 -1.936431 15 1 0 5.280543 1.567274 -0.441657 16 6 0 -2.046784 -0.422183 0.042098 17 1 0 -1.519108 -0.474457 -0.891858 18 1 0 -2.349020 -1.328663 0.529174 19 6 0 -2.302638 0.937036 0.719409 20 8 0 -1.811881 1.930370 0.126422 21 8 0 -2.945167 0.890911 1.791799 22 17 0 -4.035864 -0.731960 -1.334488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3680092 0.2638567 0.2594112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 796.8901468446 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.23D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002474 0.000280 -0.000164 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45901075 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009882 -0.000014045 0.000003376 2 6 0.000151510 -0.000000234 -0.000017568 3 6 -0.000108420 0.000030116 -0.000141124 4 6 -0.000339459 0.000021415 0.000635709 5 6 0.000461926 0.000254158 0.000007083 6 8 -0.000446189 -0.000401586 0.000166714 7 6 -0.000043772 0.000066153 -0.000150621 8 6 -0.000081868 -0.000011890 0.000098396 9 1 -0.000000844 0.000000300 -0.000001692 10 1 0.000012848 0.000012416 0.000024972 11 1 0.000540805 -0.000140280 -0.000600012 12 1 0.000010118 -0.000001212 0.000015552 13 1 -0.000001029 0.000000926 -0.000004335 14 1 -0.000003044 0.000010058 -0.000012880 15 1 -0.000002407 0.000009242 0.000013001 16 6 0.000072066 0.000018395 -0.000146441 17 1 -0.000030534 -0.000015607 -0.000088770 18 1 0.000078505 0.000024506 0.000018556 19 6 0.000032996 0.000015027 0.000069488 20 8 -0.000288937 0.000153413 0.000104512 21 8 0.000003773 -0.000042298 0.000002133 22 17 -0.000008162 0.000011026 0.000003951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635709 RMS 0.000179684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506274 RMS 0.000085874 Search for a saddle point. Step number 15 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00560 0.00208 0.00709 0.01040 0.01481 Eigenvalues --- 0.01631 0.01925 0.02021 0.02066 0.02097 Eigenvalues --- 0.02170 0.02176 0.02259 0.02338 0.02605 Eigenvalues --- 0.02718 0.03981 0.04513 0.04962 0.05911 Eigenvalues --- 0.06859 0.07051 0.11273 0.14097 0.15321 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18992 0.19037 0.21701 0.22134 Eigenvalues --- 0.22911 0.22981 0.24049 0.24985 0.25052 Eigenvalues --- 0.28072 0.31392 0.33556 0.33616 0.33877 Eigenvalues --- 0.34100 0.34168 0.34696 0.34779 0.34894 Eigenvalues --- 0.35223 0.37511 0.38949 0.43383 0.44167 Eigenvalues --- 0.46275 0.48027 0.69972 0.79417 0.82765 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.47668 0.45676 -0.31308 0.24182 0.23731 R14 R15 D2 D6 D4 1 -0.17503 -0.16544 -0.14503 -0.14445 -0.14340 RFO step: Lambda0=4.796865918D-08 Lambda=-9.05733166D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00657007 RMS(Int)= 0.00003814 Iteration 2 RMS(Cart)= 0.00004480 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85319 0.00000 0.00000 0.00000 0.00000 2.85319 R2 2.06987 0.00000 0.00000 0.00002 0.00002 2.06988 R3 2.07706 0.00001 0.00000 0.00011 0.00011 2.07717 R4 2.07699 -0.00001 0.00000 -0.00010 -0.00010 2.07689 R5 2.65537 -0.00008 0.00000 -0.00035 -0.00035 2.65502 R6 2.64048 0.00004 0.00000 0.00019 0.00019 2.64067 R7 2.61460 0.00013 0.00000 0.00053 0.00053 2.61512 R8 2.05986 0.00000 0.00000 0.00002 0.00002 2.05988 R9 2.70586 -0.00002 0.00000 0.00003 0.00003 2.70588 R10 2.05199 0.00005 0.00000 0.00028 0.00028 2.05227 R11 2.43511 0.00003 0.00000 -0.00006 -0.00006 2.43505 R12 2.70146 0.00009 0.00000 0.00051 0.00051 2.70198 R13 4.08109 -0.00003 0.00000 0.00405 0.00404 4.08513 R14 4.42708 -0.00001 0.00000 -0.00127 -0.00127 4.42581 R15 4.22406 0.00001 0.00000 0.00337 0.00338 4.22744 R16 2.62680 -0.00008 0.00000 -0.00034 -0.00034 2.62646 R17 2.05254 0.00000 0.00000 0.00001 0.00001 2.05255 R18 2.06099 0.00000 0.00000 0.00002 0.00002 2.06101 R19 4.39013 -0.00004 0.00000 0.00119 0.00118 4.39131 R20 2.02954 0.00000 0.00000 -0.00007 -0.00007 2.02947 R21 2.02677 0.00002 0.00000 -0.00004 -0.00004 2.02672 R22 2.91023 -0.00005 0.00000 -0.00046 -0.00046 2.90978 R23 4.60853 0.00001 0.00000 -0.00478 -0.00478 4.60374 R24 2.37474 -0.00005 0.00000 -0.00014 -0.00015 2.37459 R25 2.36404 0.00003 0.00000 0.00011 0.00011 2.36415 A1 1.93415 0.00001 0.00000 0.00005 0.00005 1.93420 A2 1.96523 0.00001 0.00000 0.00028 0.00028 1.96551 A3 1.96465 -0.00002 0.00000 -0.00025 -0.00025 1.96440 A4 1.86799 -0.00001 0.00000 -0.00015 -0.00015 1.86785 A5 1.86822 0.00000 0.00000 0.00006 0.00006 1.86828 A6 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A7 2.12211 0.00003 0.00000 0.00023 0.00023 2.12234 A8 2.12793 -0.00001 0.00000 0.00004 0.00004 2.12797 A9 2.03314 -0.00002 0.00000 -0.00027 -0.00027 2.03287 A10 2.14336 0.00007 0.00000 0.00071 0.00071 2.14407 A11 2.07398 -0.00002 0.00000 -0.00012 -0.00012 2.07386 A12 2.06582 -0.00005 0.00000 -0.00059 -0.00059 2.06522 A13 2.11780 -0.00006 0.00000 -0.00044 -0.00044 2.11737 A14 2.12205 -0.00019 0.00000 -0.00267 -0.00265 2.11940 A15 2.04293 0.00024 0.00000 0.00309 0.00307 2.04600 A16 2.15576 0.00020 0.00000 0.00160 0.00159 2.15735 A17 2.01193 -0.00004 0.00000 -0.00040 -0.00040 2.01153 A18 2.11549 -0.00016 0.00000 -0.00120 -0.00118 2.11430 A19 2.16859 -0.00023 0.00000 -0.00427 -0.00426 2.16433 A20 1.76619 -0.00024 0.00000 -0.00539 -0.00538 1.76082 A21 2.59611 -0.00023 0.00000 -0.00563 -0.00562 2.59049 A22 0.83273 0.00001 0.00000 -0.00005 -0.00006 0.83267 A23 2.12886 0.00007 0.00000 0.00069 0.00069 2.12955 A24 2.05195 -0.00006 0.00000 -0.00072 -0.00071 2.05123 A25 2.10238 -0.00001 0.00000 0.00002 0.00003 2.10240 A26 2.13125 -0.00002 0.00000 -0.00029 -0.00029 2.13096 A27 2.07696 0.00001 0.00000 0.00015 0.00015 2.07711 A28 2.07497 0.00001 0.00000 0.00014 0.00014 2.07511 A29 2.64412 -0.00051 0.00000 -0.00874 -0.00875 2.63536 A30 1.76871 -0.00004 0.00000 0.00003 -0.00000 1.76871 A31 2.71337 -0.00000 0.00000 -0.00043 -0.00041 2.71296 A32 2.08546 0.00000 0.00000 0.00050 0.00049 2.08595 A33 2.10255 0.00001 0.00000 0.00032 0.00031 2.10286 A34 1.47433 0.00001 0.00000 0.00080 0.00079 1.47512 A35 2.09371 -0.00002 0.00000 -0.00098 -0.00097 2.09274 A36 1.48986 -0.00003 0.00000 0.00147 0.00147 1.49133 A37 1.79760 0.00004 0.00000 0.00060 0.00062 1.79822 A38 2.01002 -0.00003 0.00000 -0.00027 -0.00029 2.00973 A39 2.01507 0.00004 0.00000 0.00035 0.00036 2.01543 A40 2.25781 -0.00001 0.00000 -0.00009 -0.00008 2.25773 A41 1.79231 0.00023 0.00000 0.00530 0.00524 1.79755 D1 3.13002 0.00000 0.00000 -0.00812 -0.00812 3.12190 D2 -0.00790 -0.00001 0.00000 -0.00880 -0.00881 -0.01671 D3 -1.06151 0.00000 0.00000 -0.00808 -0.00808 -1.06959 D4 2.08376 -0.00001 0.00000 -0.00877 -0.00877 2.07499 D5 1.03847 0.00000 0.00000 -0.00806 -0.00806 1.03041 D6 -2.09945 -0.00001 0.00000 -0.00874 -0.00875 -2.10820 D7 -3.14072 0.00000 0.00000 -0.00069 -0.00069 -3.14140 D8 -0.00807 0.00002 0.00000 -0.00093 -0.00092 -0.00900 D9 -0.00261 0.00001 0.00000 -0.00003 -0.00003 -0.00264 D10 3.13003 0.00003 0.00000 -0.00028 -0.00027 3.12976 D11 -3.13841 -0.00000 0.00000 0.00065 0.00065 -3.13777 D12 -0.00022 0.00000 0.00000 0.00080 0.00080 0.00058 D13 0.00668 -0.00001 0.00000 -0.00001 -0.00001 0.00667 D14 -3.13831 -0.00001 0.00000 0.00014 0.00014 -3.13817 D15 -0.00427 0.00002 0.00000 -0.00004 -0.00004 -0.00431 D16 3.10594 0.00007 0.00000 -0.00091 -0.00089 3.10504 D17 -3.13696 -0.00000 0.00000 0.00020 0.00020 -3.13676 D18 -0.02675 0.00005 0.00000 -0.00067 -0.00066 -0.02741 D19 -3.14006 -0.00006 0.00000 0.00035 0.00033 -3.13972 D20 0.00683 -0.00004 0.00000 0.00014 0.00014 0.00697 D21 0.03155 -0.00010 0.00000 0.00127 0.00125 0.03280 D22 -3.10475 -0.00008 0.00000 0.00107 0.00105 -3.10369 D23 -2.72603 -0.00019 0.00000 0.00904 0.00901 -2.71702 D24 0.38546 -0.00014 0.00000 0.00816 0.00813 0.39360 D25 0.43861 0.00005 0.00000 -0.00264 -0.00265 0.43596 D26 0.71513 0.00001 0.00000 -0.00510 -0.00510 0.71003 D27 0.80554 -0.00004 0.00000 -0.00262 -0.00262 0.80291 D28 -2.70858 0.00003 0.00000 -0.00242 -0.00243 -2.71102 D29 -2.43206 -0.00001 0.00000 -0.00488 -0.00489 -2.43695 D30 -2.34165 -0.00006 0.00000 -0.00240 -0.00241 -2.34406 D31 -0.00285 0.00003 0.00000 -0.00019 -0.00018 -0.00304 D32 3.13683 0.00001 0.00000 -0.00013 -0.00012 3.13671 D33 -3.13929 0.00005 0.00000 -0.00040 -0.00038 -3.13967 D34 0.00040 0.00003 0.00000 -0.00033 -0.00033 0.00007 D35 -1.47352 -0.00007 0.00000 -0.00537 -0.00536 -1.47889 D36 1.79765 -0.00001 0.00000 -0.00930 -0.00929 1.78836 D37 -0.00398 -0.00001 0.00000 0.00012 0.00012 -0.00385 D38 3.14101 -0.00001 0.00000 -0.00003 -0.00003 3.14098 D39 3.13958 0.00001 0.00000 0.00006 0.00007 3.13964 D40 0.00138 0.00001 0.00000 -0.00009 -0.00009 0.00129 D41 -0.43981 0.00008 0.00000 -0.01997 -0.01998 -0.45979 D42 1.56127 0.00002 0.00000 -0.00540 -0.00540 1.55587 D43 -1.55705 0.00004 0.00000 -0.00513 -0.00513 -1.56217 D44 -0.04355 0.00003 0.00000 -0.00242 -0.00242 -0.04596 D45 3.12132 0.00005 0.00000 -0.00215 -0.00214 3.11918 D46 3.03972 0.00001 0.00000 -0.00564 -0.00565 3.03406 D47 -0.07860 0.00003 0.00000 -0.00537 -0.00537 -0.08398 D48 -1.63542 -0.00001 0.00000 -0.00379 -0.00380 -1.63921 D49 1.52945 0.00001 0.00000 -0.00353 -0.00352 1.52593 D50 -0.79518 0.00011 0.00000 0.01306 0.01310 -0.78208 D51 2.31923 0.00009 0.00000 0.01276 0.01278 2.33202 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.028656 0.001800 NO RMS Displacement 0.006567 0.001200 NO Predicted change in Energy=-4.524563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016275 0.035653 0.046500 2 6 0 0.024478 0.005162 1.556015 3 6 0 1.223488 0.052453 2.286831 4 6 0 1.261034 0.025857 3.669930 5 6 0 0.059785 -0.047370 4.445784 6 8 0 0.043198 -0.072594 5.734006 7 6 0 -1.152595 -0.098703 3.689546 8 6 0 -1.155738 -0.074903 2.299891 9 1 0 -2.110416 -0.117117 1.774246 10 1 0 -2.086201 -0.159578 4.241296 11 1 0 2.202599 0.029756 4.211107 12 1 0 2.167719 0.103980 1.744648 13 1 0 -1.007005 -0.029783 -0.338695 14 1 0 0.454715 0.957998 -0.360034 15 1 0 0.580585 -0.797734 -0.394993 16 6 0 1.613176 0.738067 6.979477 17 1 0 1.706449 1.500305 6.228701 18 1 0 0.790300 0.771008 7.666527 19 6 0 2.603440 -0.440224 7.023637 20 8 0 3.460375 -0.452329 6.104663 21 8 0 2.423339 -1.260023 7.951337 22 17 0 2.651344 2.383316 8.445908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509846 0.000000 3 C 2.544942 1.404974 0.000000 4 C 3.831288 2.449109 1.383864 0.000000 5 C 4.400283 2.890462 2.454637 1.431891 0.000000 6 O 5.688600 4.178756 3.645783 2.398589 1.288576 7 C 3.828328 2.438902 2.763373 2.416921 1.429824 8 C 2.542363 1.397380 2.382668 2.779919 2.466397 9 H 2.744313 2.149500 3.377338 3.870496 3.442638 10 H 4.696257 3.419479 3.849536 3.400710 2.158625 11 H 4.703616 3.434287 2.159169 1.086017 2.157006 12 H 2.741731 2.153794 1.090042 2.129529 3.429640 13 H 1.095335 2.157570 3.446049 4.606103 4.901999 14 H 1.099191 2.182715 2.901193 4.214220 4.925711 15 H 1.099043 2.181818 2.885884 4.202965 4.926196 16 C 7.149102 5.698689 4.758451 3.403579 3.074010 17 H 6.574307 5.186374 4.227040 2.986587 2.878471 18 H 7.694457 6.205751 5.444731 4.092631 3.402437 19 C 7.456562 6.061708 4.958258 3.642339 3.642779 20 O 6.985792 5.718818 4.453573 3.315673 3.805244 21 O 8.364160 6.946608 5.937075 4.618970 4.398387 22 Cl 9.110717 7.747687 6.738391 5.504592 5.350271 6 7 8 9 10 6 O 0.000000 7 C 2.368632 0.000000 8 C 3.637389 1.389863 0.000000 9 H 4.507742 2.141527 1.090640 0.000000 10 H 2.601939 1.086164 2.154527 2.467535 0.000000 11 H 2.644374 3.397920 3.865505 4.956003 4.293084 12 H 4.523245 3.853336 3.374264 4.283947 4.939489 13 H 6.162991 4.031461 2.643160 2.385301 4.707211 14 H 6.194255 4.483210 3.276530 3.505841 5.373776 15 H 6.195098 4.491773 3.286290 3.522829 5.386480 16 C 2.161759 4.378736 5.497848 6.456851 4.689222 17 H 2.342037 4.144667 5.109691 6.084956 4.592296 18 H 2.237066 4.510833 5.770910 6.627360 4.568638 19 C 2.890180 5.033945 6.048029 7.062645 5.460121 20 O 3.458133 5.218940 5.993934 7.063894 5.858527 21 O 3.462891 5.683206 6.793610 7.747104 5.942334 22 Cl 4.493143 6.576728 7.636114 8.569574 6.825643 11 12 13 14 15 11 H 0.000000 12 H 2.467822 0.000000 13 H 5.568286 3.799617 0.000000 14 H 4.981171 2.844893 1.764311 0.000000 15 H 4.952962 2.812498 1.764472 1.760585 0.000000 16 C 2.917704 5.302172 7.810928 7.433629 7.603141 17 H 2.545460 4.719028 7.268748 6.728475 7.100837 18 H 3.805781 6.116442 8.243492 8.035749 8.215415 19 C 2.879562 5.324822 8.210220 7.816050 7.697781 20 O 2.323781 4.581503 7.851936 7.267415 7.117445 21 O 3.962521 6.359940 9.055683 8.824624 8.559829 22 Cl 4.865609 7.094798 9.817119 9.187020 9.621261 16 17 18 19 20 16 C 0.000000 17 H 1.073951 0.000000 18 H 1.072496 1.854331 0.000000 19 C 1.539787 2.280826 2.273295 0.000000 20 O 2.365266 2.627626 3.326450 1.256581 0.000000 21 O 2.365003 3.331789 2.621645 1.251053 2.266719 22 Cl 2.436196 2.566815 2.582723 3.161887 3.765215 21 22 21 O 0.000000 22 Cl 3.683817 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.974950 0.591552 -0.844575 2 6 0 3.607174 0.168646 -0.365021 3 6 0 2.463317 0.940641 -0.628780 4 6 0 1.198015 0.577795 -0.201657 5 6 0 0.980144 -0.627121 0.540650 6 8 0 -0.177904 -1.008228 0.957914 7 6 0 2.152932 -1.401052 0.805224 8 6 0 3.410979 -1.006078 0.365871 9 1 0 4.271397 -1.635216 0.596873 10 1 0 2.030649 -2.320647 1.370153 11 1 0 0.334268 1.208751 -0.389451 12 1 0 2.574081 1.870607 -1.186529 13 1 0 5.738503 -0.126003 -0.525419 14 1 0 5.036160 0.660633 -1.939884 15 1 0 5.273285 1.574530 -0.453875 16 6 0 -2.046175 -0.422401 0.041631 17 1 0 -1.512988 -0.469655 -0.889416 18 1 0 -2.348590 -1.331276 0.524063 19 6 0 -2.306607 0.932753 0.724768 20 8 0 -1.810361 1.928964 0.141416 21 8 0 -2.957536 0.881146 1.791895 22 17 0 -4.025808 -0.727952 -1.344999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3654037 0.2640154 0.2597993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 796.9900063785 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.23D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001219 0.000371 -0.000278 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45901659 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002891 -0.000005648 0.000005392 2 6 0.000076790 -0.000009850 -0.000012942 3 6 -0.000049842 0.000027798 -0.000061936 4 6 -0.000166209 0.000022207 0.000339792 5 6 0.000204298 0.000233371 0.000061312 6 8 -0.000173629 -0.000429370 0.000043948 7 6 -0.000023746 0.000082207 -0.000089030 8 6 -0.000045523 -0.000011794 0.000054817 9 1 0.000001021 -0.000001436 -0.000001522 10 1 0.000006804 0.000005374 0.000015063 11 1 0.000248916 -0.000182030 -0.000386621 12 1 0.000008054 -0.000002071 0.000004412 13 1 -0.000000677 0.000001924 0.000002439 14 1 -0.000001666 0.000010599 -0.000014432 15 1 -0.000000302 0.000008904 0.000011689 16 6 0.000077382 0.000131921 0.000018551 17 1 -0.000033694 -0.000017095 -0.000058443 18 1 0.000008826 0.000071086 -0.000013413 19 6 0.000026813 -0.000063636 0.000006985 20 8 -0.000132516 0.000160728 0.000088150 21 8 -0.000026427 -0.000009276 -0.000010094 22 17 -0.000001782 -0.000023913 -0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429370 RMS 0.000112184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255324 RMS 0.000048730 Search for a saddle point. Step number 16 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00564 0.00257 0.00695 0.01035 0.01481 Eigenvalues --- 0.01630 0.01923 0.02009 0.02067 0.02097 Eigenvalues --- 0.02170 0.02176 0.02248 0.02337 0.02607 Eigenvalues --- 0.02724 0.03982 0.04512 0.04957 0.05913 Eigenvalues --- 0.06859 0.07051 0.11212 0.13945 0.15271 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18881 0.19030 0.21397 0.22134 Eigenvalues --- 0.22913 0.22959 0.24045 0.24984 0.25052 Eigenvalues --- 0.28068 0.31392 0.33558 0.33616 0.33877 Eigenvalues --- 0.34095 0.34168 0.34696 0.34779 0.34893 Eigenvalues --- 0.35223 0.37506 0.38946 0.43383 0.44164 Eigenvalues --- 0.46261 0.48025 0.69970 0.79408 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.47905 0.46222 -0.31479 0.24741 0.24282 R14 R15 D2 D6 D4 1 -0.17414 -0.16669 -0.13475 -0.13422 -0.13312 RFO step: Lambda0=3.560599461D-08 Lambda=-3.54892401D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346132 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85319 -0.00000 0.00000 -0.00002 -0.00002 2.85318 R2 2.06988 -0.00000 0.00000 -0.00000 -0.00000 2.06988 R3 2.07717 0.00001 0.00000 0.00008 0.00008 2.07726 R4 2.07689 -0.00001 0.00000 -0.00008 -0.00008 2.07681 R5 2.65502 -0.00005 0.00000 -0.00022 -0.00022 2.65480 R6 2.64067 0.00002 0.00000 0.00011 0.00011 2.64078 R7 2.61512 0.00005 0.00000 0.00027 0.00027 2.61539 R8 2.05988 0.00000 0.00000 0.00002 0.00002 2.05990 R9 2.70588 -0.00000 0.00000 -0.00005 -0.00005 2.70583 R10 2.05227 -0.00002 0.00000 0.00006 0.00006 2.05233 R11 2.43505 -0.00001 0.00000 -0.00001 -0.00001 2.43504 R12 2.70198 0.00005 0.00000 0.00023 0.00023 2.70220 R13 4.08513 0.00001 0.00000 0.00078 0.00078 4.08591 R14 4.42581 0.00002 0.00000 -0.00122 -0.00122 4.42459 R15 4.22744 0.00002 0.00000 0.00150 0.00150 4.22894 R16 2.62646 -0.00004 0.00000 -0.00019 -0.00018 2.62627 R17 2.05255 0.00000 0.00000 0.00001 0.00001 2.05256 R18 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R19 4.39131 -0.00000 0.00000 0.00033 0.00034 4.39165 R20 2.02947 -0.00001 0.00000 -0.00007 -0.00007 2.02940 R21 2.02672 -0.00001 0.00000 -0.00001 -0.00001 2.02671 R22 2.90978 -0.00001 0.00000 -0.00020 -0.00020 2.90957 R23 4.60374 -0.00002 0.00000 -0.00198 -0.00198 4.60176 R24 2.37459 -0.00002 0.00000 -0.00004 -0.00004 2.37455 R25 2.36415 0.00000 0.00000 0.00003 0.00003 2.36418 A1 1.93420 -0.00000 0.00000 -0.00003 -0.00003 1.93417 A2 1.96551 0.00002 0.00000 0.00024 0.00024 1.96575 A3 1.96440 -0.00001 0.00000 -0.00020 -0.00020 1.96420 A4 1.86785 -0.00001 0.00000 -0.00009 -0.00009 1.86776 A5 1.86828 0.00001 0.00000 0.00008 0.00008 1.86835 A6 1.85762 -0.00000 0.00000 0.00000 0.00000 1.85763 A7 2.12234 0.00001 0.00000 0.00011 0.00011 2.12246 A8 2.12797 -0.00000 0.00000 0.00001 0.00001 2.12798 A9 2.03287 -0.00001 0.00000 -0.00012 -0.00012 2.03275 A10 2.14407 0.00003 0.00000 0.00033 0.00033 2.14440 A11 2.07386 -0.00001 0.00000 -0.00004 -0.00004 2.07382 A12 2.06522 -0.00002 0.00000 -0.00029 -0.00029 2.06493 A13 2.11737 -0.00001 0.00000 -0.00020 -0.00020 2.11717 A14 2.11940 -0.00010 0.00000 -0.00135 -0.00134 2.11805 A15 2.04600 0.00011 0.00000 0.00155 0.00155 2.04754 A16 2.15735 0.00013 0.00000 0.00082 0.00082 2.15817 A17 2.01153 -0.00004 0.00000 -0.00019 -0.00019 2.01133 A18 2.11430 -0.00009 0.00000 -0.00063 -0.00063 2.11367 A19 2.16433 -0.00013 0.00000 -0.00219 -0.00219 2.16213 A20 1.76082 -0.00014 0.00000 -0.00304 -0.00304 1.75778 A21 2.59049 -0.00015 0.00000 -0.00321 -0.00321 2.58728 A22 0.83267 -0.00001 0.00000 0.00002 0.00002 0.83269 A23 2.12955 0.00004 0.00000 0.00034 0.00034 2.12989 A24 2.05123 -0.00004 0.00000 -0.00039 -0.00039 2.05084 A25 2.10240 -0.00000 0.00000 0.00005 0.00005 2.10245 A26 2.13096 -0.00001 0.00000 -0.00016 -0.00016 2.13080 A27 2.07711 0.00000 0.00000 0.00007 0.00007 2.07717 A28 2.07511 0.00001 0.00000 0.00010 0.00010 2.07520 A29 2.63536 -0.00026 0.00000 -0.00391 -0.00391 2.63146 A30 1.76871 -0.00006 0.00000 -0.00063 -0.00064 1.76807 A31 2.71296 0.00005 0.00000 0.00042 0.00042 2.71338 A32 2.08595 -0.00002 0.00000 0.00013 0.00012 2.08608 A33 2.10286 -0.00000 0.00000 0.00011 0.00010 2.10297 A34 1.47512 0.00004 0.00000 0.00056 0.00056 1.47568 A35 2.09274 0.00002 0.00000 -0.00031 -0.00031 2.09243 A36 1.49133 -0.00001 0.00000 0.00042 0.00041 1.49174 A37 1.79822 0.00001 0.00000 0.00029 0.00030 1.79851 A38 2.00973 -0.00001 0.00000 -0.00009 -0.00009 2.00964 A39 2.01543 -0.00001 0.00000 0.00002 0.00002 2.01545 A40 2.25773 0.00002 0.00000 0.00007 0.00007 2.25780 A41 1.79755 0.00012 0.00000 0.00226 0.00225 1.79980 D1 3.12190 -0.00000 0.00000 -0.00675 -0.00675 3.11515 D2 -0.01671 -0.00001 0.00000 -0.00742 -0.00742 -0.02413 D3 -1.06959 0.00000 0.00000 -0.00673 -0.00673 -1.07631 D4 2.07499 -0.00001 0.00000 -0.00740 -0.00740 2.06759 D5 1.03041 0.00000 0.00000 -0.00670 -0.00670 1.02371 D6 -2.10820 -0.00000 0.00000 -0.00737 -0.00737 -2.11556 D7 -3.14140 -0.00000 0.00000 -0.00059 -0.00059 3.14119 D8 -0.00900 0.00001 0.00000 -0.00066 -0.00066 -0.00966 D9 -0.00264 0.00000 0.00000 0.00005 0.00005 -0.00259 D10 3.12976 0.00001 0.00000 -0.00003 -0.00003 3.12974 D11 -3.13777 0.00000 0.00000 0.00075 0.00075 -3.13702 D12 0.00058 0.00000 0.00000 0.00061 0.00061 0.00120 D13 0.00667 -0.00000 0.00000 0.00011 0.00011 0.00677 D14 -3.13817 -0.00000 0.00000 -0.00003 -0.00003 -3.13819 D15 -0.00431 0.00001 0.00000 -0.00010 -0.00010 -0.00441 D16 3.10504 0.00004 0.00000 0.00001 0.00001 3.10506 D17 -3.13676 -0.00000 0.00000 -0.00003 -0.00003 -3.13679 D18 -0.02741 0.00003 0.00000 0.00009 0.00009 -0.02732 D19 -3.13972 -0.00003 0.00000 -0.00013 -0.00013 -3.13985 D20 0.00697 -0.00002 0.00000 0.00000 0.00000 0.00697 D21 0.03280 -0.00006 0.00000 -0.00019 -0.00019 0.03261 D22 -3.10369 -0.00004 0.00000 -0.00006 -0.00006 -3.10376 D23 -2.71702 -0.00013 0.00000 0.00034 0.00033 -2.71669 D24 0.39360 -0.00010 0.00000 0.00042 0.00042 0.39402 D25 0.43596 0.00006 0.00000 0.00127 0.00127 0.43723 D26 0.71003 0.00002 0.00000 -0.00035 -0.00035 0.70969 D27 0.80291 0.00004 0.00000 0.00226 0.00226 0.80517 D28 -2.71102 0.00004 0.00000 0.00113 0.00113 -2.70988 D29 -2.43695 0.00001 0.00000 -0.00048 -0.00048 -2.43743 D30 -2.34406 0.00002 0.00000 0.00212 0.00212 -2.34194 D31 -0.00304 0.00002 0.00000 0.00015 0.00015 -0.00288 D32 3.13671 0.00000 0.00000 0.00005 0.00005 3.13675 D33 -3.13967 0.00003 0.00000 0.00028 0.00028 -3.13939 D34 0.00007 0.00002 0.00000 0.00017 0.00017 0.00024 D35 -1.47889 -0.00006 0.00000 -0.00371 -0.00371 -1.48259 D36 1.78836 0.00000 0.00000 -0.00519 -0.00519 1.78316 D37 -0.00385 -0.00001 0.00000 -0.00022 -0.00022 -0.00407 D38 3.14098 -0.00001 0.00000 -0.00008 -0.00008 3.14090 D39 3.13964 0.00001 0.00000 -0.00010 -0.00010 3.13954 D40 0.00129 0.00001 0.00000 0.00003 0.00003 0.00132 D41 -0.45979 0.00007 0.00000 -0.00492 -0.00492 -0.46471 D42 1.55587 0.00002 0.00000 -0.00171 -0.00172 1.55415 D43 -1.56217 0.00003 0.00000 -0.00154 -0.00154 -1.56372 D44 -0.04596 0.00005 0.00000 -0.00017 -0.00017 -0.04613 D45 3.11918 0.00005 0.00000 0.00000 0.00001 3.11919 D46 3.03406 -0.00000 0.00000 -0.00162 -0.00162 3.03244 D47 -0.08398 0.00000 0.00000 -0.00145 -0.00145 -0.08543 D48 -1.63921 0.00000 0.00000 -0.00104 -0.00104 -1.64025 D49 1.52593 0.00001 0.00000 -0.00087 -0.00087 1.52506 D50 -0.78208 0.00003 0.00000 0.00464 0.00465 -0.77743 D51 2.33202 0.00003 0.00000 0.00444 0.00445 2.33646 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.014372 0.001800 NO RMS Displacement 0.003461 0.001200 NO Predicted change in Energy=-1.757342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016426 0.037596 0.046953 2 6 0 0.024686 0.005436 1.556425 3 6 0 1.223518 0.052378 2.287334 4 6 0 1.261384 0.024958 3.670549 5 6 0 0.060178 -0.048716 4.446380 6 8 0 0.042580 -0.074906 5.734563 7 6 0 -1.152183 -0.099567 3.689850 8 6 0 -1.155565 -0.075125 2.300305 9 1 0 -2.110284 -0.117080 1.774713 10 1 0 -2.085668 -0.160715 4.241780 11 1 0 2.203823 0.028671 4.210266 12 1 0 2.167793 0.104244 1.745236 13 1 0 -1.006331 -0.034710 -0.338401 14 1 0 0.448307 0.963456 -0.358732 15 1 0 0.586702 -0.791307 -0.395212 16 6 0 1.613295 0.738140 6.978263 17 1 0 1.706756 1.497495 6.224650 18 1 0 0.790595 0.773885 7.665376 19 6 0 2.601765 -0.441393 7.025618 20 8 0 3.457441 -0.458177 6.105577 21 8 0 2.421512 -1.257527 7.956535 22 17 0 2.653612 2.386159 8.438303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509836 0.000000 3 C 2.544915 1.404859 0.000000 4 C 3.831518 2.449352 1.384006 0.000000 5 C 4.400491 2.890681 2.454600 1.431864 0.000000 6 O 5.688782 4.178949 3.646122 2.399085 1.288569 7 C 3.828206 2.438760 2.762987 2.416854 1.429945 8 C 2.542412 1.397441 2.382533 2.780149 2.466652 9 H 2.744444 2.149595 3.377238 3.870725 3.442875 10 H 4.696243 3.419406 3.849154 3.400520 2.158486 11 H 4.702973 3.433955 2.158524 1.086048 2.157997 12 H 2.741712 2.153676 1.090053 2.129483 3.429522 13 H 1.095335 2.157539 3.445910 4.606276 4.902221 14 H 1.099236 2.182907 2.903908 4.216276 4.925875 15 H 1.099001 2.181639 2.883295 4.201417 4.926427 16 C 7.147293 5.697092 4.756786 3.401976 3.072742 17 H 6.569052 5.181498 4.221888 2.981635 2.874757 18 H 7.692972 6.204548 5.443467 4.091598 3.401781 19 C 7.457558 6.062431 4.959306 3.642882 3.642297 20 O 6.985220 5.717825 4.453095 3.314430 3.802891 21 O 8.367990 6.949911 5.940613 4.621724 4.399807 22 Cl 9.104133 7.742050 6.732468 5.499549 5.346958 6 7 8 9 10 6 O 0.000000 7 C 2.368315 0.000000 8 C 3.637263 1.389765 0.000000 9 H 4.507440 2.141499 1.090640 0.000000 10 H 2.601000 1.086168 2.154471 2.467576 0.000000 11 H 2.646731 3.398537 3.865775 4.956277 4.293786 12 H 4.523644 3.852961 3.374164 4.283900 4.939117 13 H 6.163013 4.031413 2.643232 2.385529 4.707325 14 H 6.194437 4.481362 3.274375 3.502218 5.371174 15 H 6.195437 4.493324 3.288498 3.526597 5.388962 16 C 2.162170 4.377588 5.496479 6.455492 4.688134 17 H 2.341391 4.141177 5.105536 6.081002 4.589543 18 H 2.237859 4.510223 5.769952 6.626374 4.568082 19 C 2.889735 5.033519 6.048163 7.062620 5.458989 20 O 3.456273 5.216605 5.992216 7.062032 5.855619 21 O 3.463390 5.684783 6.796065 7.749369 5.942817 22 Cl 4.492721 6.573486 7.631695 8.565299 6.823353 11 12 13 14 15 11 H 0.000000 12 H 2.466451 0.000000 13 H 5.567717 3.799462 0.000000 14 H 4.983112 2.849835 1.764290 0.000000 15 H 4.949532 2.807735 1.764488 1.760590 0.000000 16 C 2.917855 5.300365 7.809822 7.432325 7.600081 17 H 2.542098 4.713688 7.265131 6.723824 7.093356 18 H 3.806618 6.114994 8.242768 8.033642 8.213676 19 C 2.881931 5.326208 8.210513 7.819182 7.697509 20 O 2.323959 4.581712 7.850442 7.270710 7.114238 21 O 3.966891 6.363885 9.058220 8.830061 8.563619 22 Cl 4.861724 7.088040 9.812560 9.180157 9.612460 16 17 18 19 20 16 C 0.000000 17 H 1.073913 0.000000 18 H 1.072491 1.854361 0.000000 19 C 1.539680 2.280763 2.273000 0.000000 20 O 2.365086 2.627495 3.326111 1.256557 0.000000 21 O 2.364935 3.331734 2.621316 1.251068 2.266749 22 Cl 2.435147 2.566422 2.582184 3.161236 3.765368 21 22 21 O 0.000000 22 Cl 3.682718 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.973539 0.590146 -0.847337 2 6 0 3.606141 0.168613 -0.365528 3 6 0 2.462123 0.939820 -0.630278 4 6 0 1.196811 0.578063 -0.201806 5 6 0 0.979328 -0.625284 0.543105 6 8 0 -0.178037 -1.006301 0.962321 7 6 0 2.152501 -1.398553 0.808555 8 6 0 3.410340 -1.004609 0.367993 9 1 0 4.270849 -1.633276 0.599934 10 1 0 2.030290 -2.316959 1.375438 11 1 0 0.333908 1.209706 -0.391343 12 1 0 2.572497 1.868637 -1.190039 13 1 0 5.738213 -0.123011 -0.521088 14 1 0 5.036014 0.649852 -1.943171 15 1 0 5.269241 1.577083 -0.464818 16 6 0 -2.045512 -0.422579 0.042110 17 1 0 -1.509425 -0.469118 -0.887262 18 1 0 -2.348224 -1.331782 0.523724 19 6 0 -2.308264 0.931895 0.725469 20 8 0 -1.810136 1.928536 0.144513 21 8 0 -2.962538 0.879358 1.790521 22 17 0 -4.020571 -0.728761 -1.349054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3640255 0.2641420 0.2600228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.0707387893 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.23D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000306 0.000186 -0.000119 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45901950 A.U. after 13 cycles NFock= 13 Conv=0.69D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002885 -0.000002935 0.000003099 2 6 0.000032779 -0.000027084 -0.000011806 3 6 -0.000015180 0.000027411 -0.000019166 4 6 -0.000084135 0.000055590 0.000180930 5 6 0.000072363 0.000206202 0.000071346 6 8 -0.000049399 -0.000413594 0.000006150 7 6 -0.000017323 0.000078609 -0.000051759 8 6 -0.000021157 0.000005977 0.000025723 9 1 -0.000000460 -0.000005091 -0.000001083 10 1 0.000002712 -0.000002170 0.000006608 11 1 0.000128446 -0.000211805 -0.000259650 12 1 0.000002292 -0.000003751 0.000000764 13 1 -0.000001755 0.000003333 -0.000001551 14 1 -0.000001862 0.000010968 -0.000013636 15 1 -0.000000460 0.000009945 0.000012862 16 6 0.000054027 0.000145334 0.000053940 17 1 -0.000020641 0.000008595 -0.000051695 18 1 -0.000015035 0.000080232 -0.000024724 19 6 0.000017987 -0.000071937 -0.000012353 20 8 -0.000072868 0.000148789 0.000099915 21 8 -0.000014013 -0.000016229 -0.000011730 22 17 0.000006568 -0.000026391 -0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413594 RMS 0.000086533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125361 RMS 0.000033226 Search for a saddle point. Step number 17 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00560 0.00178 0.00640 0.01002 0.01478 Eigenvalues --- 0.01628 0.01918 0.01990 0.02067 0.02098 Eigenvalues --- 0.02169 0.02174 0.02203 0.02338 0.02583 Eigenvalues --- 0.02715 0.03969 0.04511 0.04948 0.05873 Eigenvalues --- 0.06859 0.07051 0.11113 0.13666 0.15192 Eigenvalues --- 0.15991 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.18725 0.19027 0.20943 0.22132 Eigenvalues --- 0.22899 0.22942 0.24044 0.24983 0.25052 Eigenvalues --- 0.28066 0.31392 0.33557 0.33615 0.33877 Eigenvalues --- 0.34092 0.34168 0.34696 0.34779 0.34892 Eigenvalues --- 0.35223 0.37502 0.38941 0.43383 0.44161 Eigenvalues --- 0.46240 0.48022 0.69969 0.79402 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.48467 0.47462 -0.32077 0.25964 0.25519 R15 R14 D43 A36 D42 1 -0.17378 -0.17002 0.12232 -0.12078 0.11787 RFO step: Lambda0=1.118614572D-07 Lambda=-8.04837305D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00849555 RMS(Int)= 0.00006300 Iteration 2 RMS(Cart)= 0.00006629 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85318 0.00000 0.00000 -0.00000 -0.00000 2.85317 R2 2.06988 0.00000 0.00000 0.00001 0.00001 2.06990 R3 2.07726 0.00001 0.00000 0.00021 0.00021 2.07746 R4 2.07681 -0.00001 0.00000 -0.00021 -0.00021 2.07660 R5 2.65480 -0.00002 0.00000 -0.00033 -0.00033 2.65447 R6 2.64078 0.00001 0.00000 0.00019 0.00019 2.64097 R7 2.61539 0.00002 0.00000 0.00047 0.00047 2.61586 R8 2.05990 0.00000 0.00000 0.00002 0.00002 2.05993 R9 2.70583 0.00001 0.00000 -0.00004 -0.00004 2.70579 R10 2.05233 -0.00003 0.00000 0.00020 0.00021 2.05255 R11 2.43504 -0.00001 0.00000 -0.00007 -0.00007 2.43497 R12 2.70220 0.00004 0.00000 0.00042 0.00042 2.70263 R13 4.08591 0.00002 0.00000 0.00109 0.00107 4.08698 R14 4.42459 0.00004 0.00000 -0.00160 -0.00160 4.42298 R15 4.22894 0.00002 0.00000 0.00314 0.00314 4.23208 R16 2.62627 -0.00002 0.00000 -0.00032 -0.00032 2.62596 R17 2.05256 0.00000 0.00000 0.00001 0.00001 2.05257 R18 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R19 4.39165 0.00001 0.00000 0.00308 0.00309 4.39474 R20 2.02940 0.00001 0.00000 -0.00001 -0.00001 2.02939 R21 2.02671 -0.00002 0.00000 0.00001 0.00002 2.02674 R22 2.90957 0.00001 0.00000 -0.00026 -0.00027 2.90931 R23 4.60176 -0.00002 0.00000 -0.00332 -0.00332 4.59844 R24 2.37455 -0.00003 0.00000 -0.00015 -0.00015 2.37440 R25 2.36418 0.00000 0.00000 0.00005 0.00005 2.36423 A1 1.93417 0.00000 0.00000 0.00004 0.00004 1.93421 A2 1.96575 0.00001 0.00000 0.00053 0.00053 1.96628 A3 1.96420 -0.00001 0.00000 -0.00054 -0.00054 1.96366 A4 1.86776 -0.00001 0.00000 -0.00025 -0.00025 1.86751 A5 1.86835 0.00001 0.00000 0.00021 0.00021 1.86857 A6 1.85763 -0.00000 0.00000 -0.00000 -0.00000 1.85763 A7 2.12246 0.00001 0.00000 0.00021 0.00021 2.12267 A8 2.12798 0.00000 0.00000 -0.00001 -0.00001 2.12796 A9 2.03275 -0.00001 0.00000 -0.00019 -0.00019 2.03256 A10 2.14440 0.00002 0.00000 0.00058 0.00057 2.14497 A11 2.07382 -0.00001 0.00000 -0.00009 -0.00009 2.07373 A12 2.06493 -0.00001 0.00000 -0.00049 -0.00048 2.06445 A13 2.11717 0.00000 0.00000 -0.00038 -0.00038 2.11679 A14 2.11805 -0.00005 0.00000 -0.00223 -0.00222 2.11583 A15 2.04754 0.00005 0.00000 0.00260 0.00260 2.05014 A16 2.15817 0.00007 0.00000 0.00125 0.00123 2.15940 A17 2.01133 -0.00003 0.00000 -0.00030 -0.00030 2.01103 A18 2.11367 -0.00004 0.00000 -0.00095 -0.00094 2.11274 A19 2.16213 -0.00008 0.00000 -0.00401 -0.00401 2.15812 A20 1.75778 -0.00009 0.00000 -0.00621 -0.00620 1.75157 A21 2.58728 -0.00011 0.00000 -0.00690 -0.00692 2.58036 A22 0.83269 -0.00001 0.00000 -0.00009 -0.00009 0.83260 A23 2.12989 0.00003 0.00000 0.00058 0.00058 2.13047 A24 2.05084 -0.00002 0.00000 -0.00066 -0.00066 2.05019 A25 2.10245 -0.00001 0.00000 0.00008 0.00008 2.10253 A26 2.13080 -0.00000 0.00000 -0.00028 -0.00028 2.13052 A27 2.07717 0.00000 0.00000 0.00011 0.00011 2.07728 A28 2.07520 0.00000 0.00000 0.00017 0.00017 2.07537 A29 2.63146 -0.00013 0.00000 -0.00591 -0.00591 2.62555 A30 1.76807 -0.00005 0.00000 -0.00189 -0.00191 1.76616 A31 2.71338 0.00006 0.00000 0.00149 0.00150 2.71489 A32 2.08608 -0.00002 0.00000 0.00005 0.00004 2.08612 A33 2.10297 -0.00000 0.00000 0.00014 0.00012 2.10309 A34 1.47568 0.00004 0.00000 0.00108 0.00108 1.47677 A35 2.09243 0.00003 0.00000 -0.00032 -0.00030 2.09213 A36 1.49174 0.00000 0.00000 0.00056 0.00055 1.49229 A37 1.79851 -0.00002 0.00000 0.00052 0.00052 1.79904 A38 2.00964 -0.00001 0.00000 -0.00027 -0.00029 2.00935 A39 2.01545 0.00001 0.00000 0.00023 0.00023 2.01568 A40 2.25780 0.00001 0.00000 0.00004 0.00005 2.25785 A41 1.79980 0.00007 0.00000 0.00377 0.00376 1.80356 D1 3.11515 0.00000 0.00000 -0.01979 -0.01979 3.09536 D2 -0.02413 -0.00001 0.00000 -0.02196 -0.02196 -0.04609 D3 -1.07631 0.00000 0.00000 -0.01972 -0.01972 -1.09603 D4 2.06759 -0.00001 0.00000 -0.02189 -0.02189 2.04570 D5 1.02371 0.00000 0.00000 -0.01973 -0.01973 1.00399 D6 -2.11556 -0.00001 0.00000 -0.02190 -0.02190 -2.13746 D7 3.14119 -0.00001 0.00000 -0.00196 -0.00196 3.13923 D8 -0.00966 -0.00000 0.00000 -0.00219 -0.00219 -0.01186 D9 -0.00259 0.00000 0.00000 0.00010 0.00010 -0.00250 D10 3.12974 0.00001 0.00000 -0.00013 -0.00013 3.12960 D11 -3.13702 0.00000 0.00000 0.00207 0.00207 -3.13495 D12 0.00120 0.00001 0.00000 0.00216 0.00216 0.00336 D13 0.00677 -0.00000 0.00000 0.00000 0.00000 0.00678 D14 -3.13819 0.00000 0.00000 0.00009 0.00009 -3.13810 D15 -0.00441 0.00001 0.00000 -0.00011 -0.00011 -0.00452 D16 3.10506 0.00002 0.00000 -0.00021 -0.00021 3.10485 D17 -3.13679 0.00000 0.00000 0.00012 0.00012 -3.13667 D18 -0.02732 0.00001 0.00000 0.00002 0.00002 -0.02730 D19 -3.13985 -0.00002 0.00000 -0.00048 -0.00048 -3.14034 D20 0.00697 -0.00001 0.00000 0.00002 0.00002 0.00698 D21 0.03261 -0.00003 0.00000 -0.00030 -0.00030 0.03231 D22 -3.10376 -0.00002 0.00000 0.00020 0.00020 -3.10356 D23 -2.71669 -0.00010 0.00000 -0.00753 -0.00753 -2.72421 D24 0.39402 -0.00009 0.00000 -0.00767 -0.00767 0.38635 D25 0.43723 0.00006 0.00000 0.00660 0.00662 0.44385 D26 0.70969 0.00003 0.00000 0.00240 0.00241 0.71209 D27 0.80517 0.00007 0.00000 0.01075 0.01073 0.81590 D28 -2.70988 0.00005 0.00000 0.00608 0.00609 -2.70379 D29 -2.43743 0.00002 0.00000 0.00187 0.00188 -2.43555 D30 -2.34194 0.00006 0.00000 0.01023 0.01020 -2.33174 D31 -0.00288 0.00001 0.00000 0.00008 0.00008 -0.00280 D32 3.13675 -0.00000 0.00000 -0.00023 -0.00023 3.13652 D33 -3.13939 0.00002 0.00000 0.00056 0.00056 -3.13883 D34 0.00024 0.00001 0.00000 0.00025 0.00025 0.00049 D35 -1.48259 -0.00006 0.00000 -0.00984 -0.00984 -1.49244 D36 1.78316 0.00000 0.00000 -0.01203 -0.01203 1.77113 D37 -0.00407 -0.00000 0.00000 -0.00010 -0.00010 -0.00417 D38 3.14090 -0.00000 0.00000 -0.00018 -0.00018 3.14071 D39 3.13954 0.00001 0.00000 0.00022 0.00022 3.13976 D40 0.00132 0.00000 0.00000 0.00013 0.00013 0.00145 D41 -0.46471 0.00006 0.00000 0.00001 0.00001 -0.46470 D42 1.55415 0.00002 0.00000 -0.00225 -0.00226 1.55190 D43 -1.56372 0.00002 0.00000 -0.00199 -0.00199 -1.56571 D44 -0.04613 0.00004 0.00000 0.00046 0.00046 -0.04567 D45 3.11919 0.00004 0.00000 0.00073 0.00073 3.11991 D46 3.03244 0.00000 0.00000 -0.00204 -0.00205 3.03039 D47 -0.08543 -0.00000 0.00000 -0.00178 -0.00178 -0.08721 D48 -1.64025 0.00000 0.00000 -0.00116 -0.00117 -1.64142 D49 1.52506 0.00000 0.00000 -0.00089 -0.00090 1.52416 D50 -0.77743 0.00001 0.00000 0.00645 0.00645 -0.77098 D51 2.33646 0.00001 0.00000 0.00614 0.00614 2.34260 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.034452 0.001800 NO RMS Displacement 0.008501 0.001200 NO Predicted change in Energy=-3.984247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016159 0.042792 0.047761 2 6 0 0.025016 0.005658 1.557113 3 6 0 1.223864 0.049637 2.287843 4 6 0 1.262676 0.019943 3.671236 5 6 0 0.061627 -0.053087 4.447334 6 8 0 0.042848 -0.081921 5.735405 7 6 0 -1.151023 -0.100813 3.690643 8 6 0 -1.155203 -0.074259 2.301306 9 1 0 -2.110208 -0.114050 1.776061 10 1 0 -2.084219 -0.161595 4.243115 11 1 0 2.206797 0.021283 4.208243 12 1 0 2.168114 0.100775 1.745605 13 1 0 -1.004993 -0.047961 -0.337966 14 1 0 0.430076 0.978080 -0.355316 15 1 0 0.602386 -0.773569 -0.396593 16 6 0 1.613185 0.738747 6.975555 17 1 0 1.707252 1.491944 6.215869 18 1 0 0.790414 0.780523 7.662262 19 6 0 2.598697 -0.442739 7.030702 20 8 0 3.453019 -0.468348 6.109714 21 8 0 2.417588 -1.251652 7.967772 22 17 0 2.656272 2.393808 8.422669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509834 0.000000 3 C 2.544910 1.404685 0.000000 4 C 3.831957 2.449801 1.384256 0.000000 5 C 4.400852 2.891050 2.454536 1.431845 0.000000 6 O 5.689073 4.179248 3.646613 2.399823 1.288530 7 C 3.827992 2.438515 2.762349 2.416796 1.430168 8 C 2.542489 1.397543 2.382329 2.780597 2.467096 9 H 2.744641 2.149755 3.377092 3.871174 3.443295 10 H 4.696206 3.419277 3.848522 3.400251 2.158272 11 H 4.702018 3.433498 2.157521 1.086160 2.159734 12 H 2.741705 2.153473 1.090066 2.129415 3.429329 13 H 1.095341 2.157572 3.445607 4.606586 4.902734 14 H 1.099346 2.183360 2.911769 4.221892 4.925902 15 H 1.098890 2.181173 2.875778 4.196770 4.926981 16 C 7.143471 5.693788 4.754060 3.399715 3.070217 17 H 6.557850 5.171362 4.212280 2.973145 2.867563 18 H 7.689236 6.201540 5.441181 4.090208 3.400264 19 C 7.461012 6.065070 4.962591 3.644864 3.641750 20 O 6.987170 5.718572 4.454675 3.313941 3.799669 21 O 8.376695 6.957139 5.948102 4.627202 4.402340 22 Cl 9.090465 7.730629 6.721831 5.491216 5.340670 6 7 8 9 10 6 O 0.000000 7 C 2.367855 0.000000 8 C 3.637089 1.389597 0.000000 9 H 4.507004 2.141456 1.090642 0.000000 10 H 2.599556 1.086174 2.154373 2.467649 0.000000 11 H 2.650575 3.399673 3.866340 4.956850 4.295053 12 H 4.524228 3.852335 3.374000 4.283820 4.938495 13 H 6.163193 4.031601 2.643673 2.386415 4.707859 14 H 6.194387 4.475899 3.267746 3.491212 5.363404 15 H 6.196197 4.498060 3.294967 3.537451 5.396225 16 C 2.162736 4.374512 5.493046 6.451795 4.684831 17 H 2.340543 4.133205 5.096121 6.071583 4.582707 18 H 2.239519 4.507737 5.766796 6.622781 4.565268 19 C 2.887966 5.033220 6.049357 7.063502 5.457049 20 O 3.452347 5.213846 5.991242 7.060847 5.851435 21 O 3.462820 5.687992 6.801465 7.754506 5.943700 22 Cl 4.492283 6.565874 7.621665 8.554886 6.816965 11 12 13 14 15 11 H 0.000000 12 H 2.464225 0.000000 13 H 5.566724 3.798947 0.000000 14 H 4.989817 2.864317 1.764224 0.000000 15 H 4.940692 2.793742 1.764543 1.760588 0.000000 16 C 2.919785 5.297861 7.807775 7.429583 7.593245 17 H 2.538297 4.704360 7.258122 6.713845 7.076576 18 H 3.809571 6.112851 8.240966 8.028103 8.209488 19 C 2.887070 5.330390 8.212167 7.827829 7.698013 20 O 2.325596 4.584793 7.850042 7.281961 7.109943 21 O 3.974777 6.372335 9.063565 8.842833 8.572404 22 Cl 4.857189 7.076686 9.803867 9.165874 9.593232 16 17 18 19 20 16 C 0.000000 17 H 1.073907 0.000000 18 H 1.072503 1.854390 0.000000 19 C 1.539540 2.280706 2.272691 0.000000 20 O 2.364687 2.627111 3.325590 1.256480 0.000000 21 O 2.365004 3.331825 2.621215 1.251096 2.266729 22 Cl 2.433392 2.565923 2.581149 3.160203 3.765170 21 22 21 O 0.000000 22 Cl 3.681478 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.970991 0.581168 -0.857051 2 6 0 3.604386 0.166327 -0.367258 3 6 0 2.460663 0.936202 -0.636203 4 6 0 1.195318 0.579648 -0.202690 5 6 0 0.977928 -0.617334 0.552396 6 8 0 -0.178308 -0.994717 0.977850 7 6 0 2.151198 -1.389460 0.821912 8 6 0 3.408673 -1.000742 0.376228 9 1 0 4.268905 -1.628374 0.611981 10 1 0 2.028703 -2.302906 1.396704 11 1 0 0.334315 1.212586 -0.397133 12 1 0 2.570903 1.860390 -1.203625 13 1 0 5.738323 -0.118790 -0.509153 14 1 0 5.036699 0.610968 -1.954027 15 1 0 5.260251 1.579737 -0.501037 16 6 0 -2.043824 -0.422658 0.045099 17 1 0 -1.501670 -0.472163 -0.880587 18 1 0 -2.346654 -1.330376 0.529461 19 6 0 -2.312561 0.933921 0.721600 20 8 0 -1.812158 1.928753 0.139665 21 8 0 -2.972982 0.884799 1.783049 22 17 0 -4.009342 -0.739069 -1.354194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3607186 0.2643868 0.2604290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.1996967062 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.23D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.003347 0.000418 -0.000275 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45902599 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002274 0.000005158 0.000004229 2 6 -0.000032339 -0.000054749 -0.000008204 3 6 0.000039480 0.000021928 0.000047361 4 6 0.000063380 0.000084232 -0.000087978 5 6 -0.000115416 0.000170546 0.000080335 6 8 0.000117707 -0.000363006 -0.000032825 7 6 0.000000998 0.000082129 0.000017999 8 6 0.000021240 0.000004760 -0.000020666 9 1 -0.000001906 -0.000010580 0.000001503 10 1 -0.000002677 -0.000010827 -0.000006272 11 1 -0.000110513 -0.000232162 -0.000051685 12 1 -0.000003700 -0.000006954 -0.000009596 13 1 -0.000001495 0.000007494 -0.000003165 14 1 -0.000000721 0.000019646 -0.000023853 15 1 -0.000003907 0.000015940 0.000026442 16 6 0.000014653 0.000164549 0.000106845 17 1 0.000004923 0.000020881 -0.000024851 18 1 -0.000051480 0.000074125 -0.000051750 19 6 0.000008567 -0.000078662 -0.000024652 20 8 0.000052139 0.000120653 0.000071193 21 8 -0.000015774 -0.000001871 -0.000006891 22 17 0.000014566 -0.000033229 -0.000003519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363006 RMS 0.000076227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104485 RMS 0.000029145 Search for a saddle point. Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00528 0.00071 0.00377 0.00962 0.01470 Eigenvalues --- 0.01627 0.01912 0.01971 0.02066 0.02098 Eigenvalues --- 0.02143 0.02170 0.02181 0.02338 0.02531 Eigenvalues --- 0.02692 0.03945 0.04511 0.04940 0.05807 Eigenvalues --- 0.06859 0.07051 0.11018 0.13412 0.15134 Eigenvalues --- 0.15988 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.18614 0.19023 0.20627 0.22131 Eigenvalues --- 0.22883 0.22937 0.24043 0.24982 0.25052 Eigenvalues --- 0.28065 0.31392 0.33552 0.33615 0.33876 Eigenvalues --- 0.34089 0.34168 0.34696 0.34779 0.34889 Eigenvalues --- 0.35223 0.37498 0.38936 0.43382 0.44159 Eigenvalues --- 0.46222 0.48019 0.69967 0.79394 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.48777 0.47981 -0.32759 0.26410 0.25890 R15 R14 D43 D24 D42 1 -0.17945 -0.16734 0.12863 0.12381 0.12343 RFO step: Lambda0=2.775733387D-07 Lambda=-1.65122290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01585224 RMS(Int)= 0.00021683 Iteration 2 RMS(Cart)= 0.00024016 RMS(Int)= 0.00003007 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85317 -0.00000 0.00000 -0.00002 -0.00002 2.85315 R2 2.06990 0.00000 0.00000 0.00002 0.00002 2.06992 R3 2.07746 0.00003 0.00000 0.00045 0.00045 2.07791 R4 2.07660 -0.00002 0.00000 -0.00047 -0.00047 2.07613 R5 2.65447 0.00002 0.00000 -0.00034 -0.00033 2.65414 R6 2.64097 -0.00001 0.00000 0.00018 0.00020 2.64117 R7 2.61586 -0.00004 0.00000 0.00047 0.00046 2.61632 R8 2.05993 0.00000 0.00000 0.00003 0.00003 2.05996 R9 2.70579 0.00003 0.00000 0.00004 0.00002 2.70581 R10 2.05255 -0.00007 0.00000 0.00018 0.00020 2.05275 R11 2.43497 -0.00001 0.00000 -0.00017 -0.00019 2.43477 R12 2.70263 0.00000 0.00000 0.00039 0.00038 2.70301 R13 4.08698 0.00005 0.00000 0.00039 0.00036 4.08734 R14 4.42298 0.00006 0.00000 -0.00044 -0.00045 4.42254 R15 4.23208 0.00000 0.00000 0.00378 0.00378 4.23586 R16 2.62596 0.00002 0.00000 -0.00032 -0.00032 2.62564 R17 2.05257 -0.00000 0.00000 0.00001 0.00001 2.05258 R18 2.06101 0.00000 0.00000 -0.00000 -0.00000 2.06101 R19 4.39474 0.00004 0.00000 0.00912 0.00914 4.40388 R20 2.02939 0.00000 0.00000 0.00004 0.00004 2.02943 R21 2.02674 -0.00003 0.00000 0.00008 0.00014 2.02688 R22 2.90931 0.00003 0.00000 -0.00025 -0.00026 2.90905 R23 4.59844 -0.00002 0.00000 -0.00298 -0.00298 4.59547 R24 2.37440 -0.00001 0.00000 -0.00016 -0.00014 2.37426 R25 2.36423 -0.00000 0.00000 0.00002 0.00002 2.36425 A1 1.93421 0.00001 0.00000 0.00018 0.00018 1.93439 A2 1.96628 0.00003 0.00000 0.00111 0.00111 1.96739 A3 1.96366 -0.00003 0.00000 -0.00128 -0.00128 1.96238 A4 1.86751 -0.00001 0.00000 -0.00050 -0.00050 1.86701 A5 1.86857 0.00001 0.00000 0.00047 0.00047 1.86903 A6 1.85763 0.00000 0.00000 0.00002 0.00002 1.85765 A7 2.12267 -0.00001 0.00000 0.00018 0.00017 2.12284 A8 2.12796 0.00001 0.00000 -0.00003 -0.00004 2.12792 A9 2.03256 -0.00000 0.00000 -0.00014 -0.00014 2.03242 A10 2.14497 -0.00002 0.00000 0.00049 0.00047 2.14545 A11 2.07373 -0.00000 0.00000 -0.00014 -0.00013 2.07360 A12 2.06445 0.00002 0.00000 -0.00035 -0.00035 2.06410 A13 2.11679 0.00004 0.00000 -0.00033 -0.00033 2.11646 A14 2.11583 0.00003 0.00000 -0.00212 -0.00206 2.11377 A15 2.05014 -0.00006 0.00000 0.00246 0.00239 2.05254 A16 2.15940 0.00000 0.00000 0.00103 0.00092 2.16032 A17 2.01103 -0.00003 0.00000 -0.00030 -0.00028 2.01076 A18 2.11274 0.00003 0.00000 -0.00074 -0.00065 2.11208 A19 2.15812 -0.00002 0.00000 -0.00433 -0.00435 2.15377 A20 1.75157 -0.00003 0.00000 -0.00809 -0.00809 1.74349 A21 2.58036 -0.00005 0.00000 -0.00970 -0.00980 2.57056 A22 0.83260 -0.00002 0.00000 -0.00031 -0.00030 0.83230 A23 2.13047 -0.00000 0.00000 0.00053 0.00051 2.13098 A24 2.05019 0.00001 0.00000 -0.00063 -0.00062 2.04957 A25 2.10253 -0.00001 0.00000 0.00009 0.00010 2.10264 A26 2.13052 0.00001 0.00000 -0.00025 -0.00025 2.13028 A27 2.07728 -0.00000 0.00000 0.00009 0.00009 2.07737 A28 2.07537 -0.00001 0.00000 0.00016 0.00016 2.07553 A29 2.62555 0.00010 0.00000 -0.00203 -0.00214 2.62341 A30 1.76616 -0.00002 0.00000 -0.00327 -0.00329 1.76287 A31 2.71489 0.00006 0.00000 0.00299 0.00300 2.71789 A32 2.08612 -0.00002 0.00000 -0.00017 -0.00019 2.08593 A33 2.10309 -0.00002 0.00000 -0.00022 -0.00027 2.10283 A34 1.47677 0.00005 0.00000 0.00143 0.00144 1.47821 A35 2.09213 0.00004 0.00000 0.00027 0.00033 2.09246 A36 1.49229 0.00002 0.00000 0.00010 0.00008 1.49238 A37 1.79904 -0.00005 0.00000 0.00034 0.00034 1.79938 A38 2.00935 -0.00001 0.00000 -0.00031 -0.00033 2.00902 A39 2.01568 -0.00001 0.00000 0.00015 0.00017 2.01585 A40 2.25785 0.00002 0.00000 0.00015 0.00016 2.25800 A41 1.80356 -0.00003 0.00000 0.00309 0.00304 1.80660 D1 3.09536 0.00000 0.00000 -0.04065 -0.04065 3.05471 D2 -0.04609 -0.00001 0.00000 -0.04551 -0.04551 -0.09160 D3 -1.09603 0.00000 0.00000 -0.04041 -0.04041 -1.13644 D4 2.04570 -0.00000 0.00000 -0.04527 -0.04527 2.00043 D5 1.00399 0.00000 0.00000 -0.04050 -0.04050 0.96348 D6 -2.13746 -0.00001 0.00000 -0.04536 -0.04536 -2.18283 D7 3.13923 -0.00002 0.00000 -0.00488 -0.00488 3.13435 D8 -0.01186 -0.00001 0.00000 -0.00512 -0.00512 -0.01698 D9 -0.00250 -0.00001 0.00000 -0.00027 -0.00028 -0.00277 D10 3.12960 -0.00001 0.00000 -0.00051 -0.00052 3.12908 D11 -3.13495 0.00002 0.00000 0.00534 0.00534 -3.12961 D12 0.00336 0.00001 0.00000 0.00503 0.00503 0.00839 D13 0.00678 0.00001 0.00000 0.00072 0.00072 0.00749 D14 -3.13810 0.00001 0.00000 0.00041 0.00041 -3.13769 D15 -0.00452 0.00000 0.00000 -0.00033 -0.00033 -0.00486 D16 3.10485 -0.00000 0.00000 -0.00012 -0.00013 3.10471 D17 -3.13667 0.00000 0.00000 -0.00009 -0.00009 -3.13676 D18 -0.02730 -0.00001 0.00000 0.00012 0.00011 -0.02719 D19 -3.14034 -0.00000 0.00000 -0.00104 -0.00103 -3.14137 D20 0.00698 0.00001 0.00000 0.00048 0.00048 0.00746 D21 0.03231 0.00000 0.00000 -0.00116 -0.00115 0.03116 D22 -3.10356 0.00001 0.00000 0.00036 0.00037 -3.10319 D23 -2.72421 -0.00005 0.00000 -0.03442 -0.03440 -2.75861 D24 0.38635 -0.00005 0.00000 -0.03427 -0.03426 0.35209 D25 0.44385 0.00006 0.00000 0.01997 0.02003 0.46389 D26 0.71209 0.00003 0.00000 0.01262 0.01264 0.72473 D27 0.81590 0.00010 0.00000 0.02934 0.02926 0.84515 D28 -2.70379 0.00005 0.00000 0.01837 0.01844 -2.68535 D29 -2.43555 0.00002 0.00000 0.01102 0.01105 -2.42450 D30 -2.33174 0.00009 0.00000 0.02774 0.02766 -2.30408 D31 -0.00280 -0.00001 0.00000 -0.00004 -0.00005 -0.00285 D32 3.13652 -0.00001 0.00000 -0.00088 -0.00088 3.13564 D33 -3.13883 0.00000 0.00000 0.00142 0.00141 -3.13742 D34 0.00049 -0.00000 0.00000 0.00058 0.00058 0.00107 D35 -1.49244 -0.00006 0.00000 -0.01719 -0.01721 -1.50965 D36 1.77113 -0.00000 0.00000 -0.01794 -0.01796 1.75317 D37 -0.00417 -0.00000 0.00000 -0.00057 -0.00057 -0.00473 D38 3.14071 0.00000 0.00000 -0.00027 -0.00026 3.14045 D39 3.13976 0.00000 0.00000 0.00029 0.00029 3.14006 D40 0.00145 0.00000 0.00000 0.00060 0.00060 0.00205 D41 -0.46470 0.00005 0.00000 0.03029 0.03031 -0.43439 D42 1.55190 0.00002 0.00000 -0.00002 -0.00004 1.55185 D43 -1.56571 0.00001 0.00000 0.00024 0.00022 -1.56549 D44 -0.04567 0.00003 0.00000 0.00248 0.00246 -0.04321 D45 3.11991 0.00002 0.00000 0.00273 0.00272 3.12264 D46 3.03039 -0.00000 0.00000 0.00025 0.00023 3.03062 D47 -0.08721 -0.00001 0.00000 0.00051 0.00049 -0.08672 D48 -1.64142 0.00000 0.00000 0.00063 0.00061 -1.64081 D49 1.52416 -0.00000 0.00000 0.00089 0.00087 1.52504 D50 -0.77098 -0.00003 0.00000 -0.00081 -0.00085 -0.77184 D51 2.34260 -0.00002 0.00000 -0.00111 -0.00116 2.34144 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.067836 0.001800 NO RMS Displacement 0.015875 0.001200 NO Predicted change in Energy=-8.276536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014434 0.053001 0.048632 2 6 0 0.025256 0.004681 1.557644 3 6 0 1.225043 0.037944 2.287063 4 6 0 1.265846 0.003536 3.670533 5 6 0 0.065271 -0.063224 4.447942 6 8 0 0.046763 -0.097204 5.735788 7 6 0 -1.148585 -0.100284 3.692207 8 6 0 -1.154631 -0.069763 2.303125 9 1 0 -2.110573 -0.101620 1.779046 10 1 0 -2.081274 -0.156902 4.245983 11 1 0 2.211998 -0.003479 4.204125 12 1 0 2.168976 0.084021 1.743788 13 1 0 -1.002867 -0.071691 -0.337821 14 1 0 0.394179 1.005426 -0.348568 15 1 0 0.629721 -0.738562 -0.400655 16 6 0 1.611743 0.740521 6.971632 17 1 0 1.706210 1.485300 6.203712 18 1 0 0.787782 0.789315 7.656565 19 6 0 2.596677 -0.440616 7.039348 20 8 0 3.452334 -0.474649 6.119978 21 8 0 2.413692 -1.241068 7.983311 22 17 0 2.652348 2.408511 8.402952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509824 0.000000 3 C 2.544872 1.404509 0.000000 4 C 3.832315 2.450176 1.384499 0.000000 5 C 4.401139 2.891373 2.454528 1.431854 0.000000 6 O 5.689231 4.179442 3.646960 2.400332 1.288427 7 C 3.827760 2.438294 2.761820 2.416760 1.430369 8 C 2.542543 1.397647 2.382165 2.780987 2.467478 9 H 2.744795 2.149904 3.376966 3.871562 3.443658 10 H 4.696148 3.419173 3.847995 3.400015 2.158059 11 H 4.701128 3.433041 2.156600 1.086266 2.161355 12 H 2.741636 2.153248 1.090082 2.129428 3.429243 13 H 1.095352 2.157698 3.444651 4.606476 4.903521 14 H 1.099585 2.184317 2.927953 4.232819 4.925110 15 H 1.098640 2.180075 2.860280 4.186877 4.927838 16 C 7.138067 5.689434 4.752719 3.400007 3.067016 17 H 6.542063 5.157885 4.203154 2.967582 2.858905 18 H 7.682504 6.196284 5.439422 4.090776 3.397662 19 C 7.468718 6.071209 4.969368 3.649288 3.642229 20 O 6.997057 5.726212 4.462601 3.318007 3.799628 21 O 8.389885 6.967475 5.957852 4.633211 4.404683 22 Cl 9.072027 7.716103 6.712741 5.486537 5.333343 6 7 8 9 10 6 O 0.000000 7 C 2.367508 0.000000 8 C 3.636933 1.389430 0.000000 9 H 4.506654 2.141403 1.090641 0.000000 10 H 2.598389 1.086178 2.154288 2.467730 0.000000 11 H 2.653869 3.400728 3.866832 4.957345 4.296217 12 H 4.524676 3.851819 3.373851 4.283719 4.937980 13 H 6.163693 4.032763 2.645304 2.389359 4.709722 14 H 6.193213 4.464368 3.253663 3.467863 5.346847 15 H 6.197348 4.507914 3.307814 3.558933 5.411013 16 C 2.162927 4.368179 5.486742 6.444206 4.676848 17 H 2.340306 4.119659 5.081064 6.055066 4.568869 18 H 2.241519 4.500782 5.759367 6.613582 4.556192 19 C 2.884313 5.034498 6.053236 7.067100 5.455879 20 O 3.447895 5.215619 5.996368 7.066030 5.850952 21 O 3.458632 5.692519 6.809508 7.762746 5.945398 22 Cl 4.492376 6.552272 7.605447 8.535943 6.802126 11 12 13 14 15 11 H 0.000000 12 H 2.462269 0.000000 13 H 5.565006 3.797095 0.000000 14 H 5.004935 2.894279 1.764096 0.000000 15 H 4.924221 2.764885 1.764655 1.760594 0.000000 16 C 2.927957 5.298287 7.805381 7.425494 7.583051 17 H 2.543744 4.697729 7.249481 6.699558 7.051387 18 H 3.817886 6.112779 8.237595 8.017717 8.202329 19 C 2.894401 5.338645 8.216779 7.843682 7.701386 20 O 2.330434 4.594579 7.855848 7.306506 7.110236 21 O 3.981777 6.383368 9.070918 8.862583 8.586382 22 Cl 4.862278 7.069750 9.793524 9.146425 9.565490 16 17 18 19 20 16 C 0.000000 17 H 1.073928 0.000000 18 H 1.072579 1.854369 0.000000 19 C 1.539403 2.280432 2.272836 0.000000 20 O 2.364260 2.626283 3.325439 1.256404 0.000000 21 O 2.365018 3.331754 2.621602 1.251108 2.266757 22 Cl 2.431816 2.565961 2.579825 3.159120 3.763584 21 22 21 O 0.000000 22 Cl 3.681369 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.968385 0.550396 -0.881356 2 6 0 3.603025 0.156481 -0.371264 3 6 0 2.461720 0.925294 -0.652327 4 6 0 1.196281 0.584839 -0.205569 5 6 0 0.976647 -0.594089 0.576796 6 8 0 -0.178670 -0.956728 1.017000 7 6 0 2.147936 -1.365236 0.858521 8 6 0 3.405264 -0.992588 0.399417 9 1 0 4.263628 -1.618669 0.645855 10 1 0 2.023486 -2.264613 1.454688 11 1 0 0.338827 1.219097 -0.411637 12 1 0 2.573731 1.836131 -1.240636 13 1 0 5.739788 -0.120003 -0.487276 14 1 0 5.039463 0.511989 -1.977969 15 1 0 5.247273 1.571570 -0.587360 16 6 0 -2.040844 -0.421547 0.055677 17 1 0 -1.490457 -0.489628 -0.863975 18 1 0 -2.342610 -1.319560 0.558605 19 6 0 -2.320369 0.948836 0.698855 20 8 0 -1.820758 1.932083 0.097055 21 8 0 -2.987200 0.921189 1.757082 22 17 0 -3.993434 -0.779587 -1.348934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3553573 0.2647071 0.2608098 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.2907302810 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.22D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999916 0.012913 0.000640 -0.000424 Ang= 1.48 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45904098 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002706 0.000003213 0.000005312 2 6 -0.000068444 -0.000097726 -0.000010331 3 6 0.000085969 0.000016210 0.000101647 4 6 0.000201433 0.000085254 -0.000336216 5 6 -0.000220088 0.000117295 0.000060936 6 8 0.000190116 -0.000241056 -0.000014412 7 6 0.000017493 0.000063023 0.000063373 8 6 0.000045426 0.000039844 -0.000060155 9 1 -0.000005751 -0.000019408 0.000003552 10 1 -0.000008125 -0.000024310 -0.000018211 11 1 -0.000333140 -0.000172774 0.000189115 12 1 -0.000011280 -0.000011747 -0.000017585 13 1 -0.000007657 0.000014086 -0.000015891 14 1 -0.000004876 0.000027294 -0.000024228 15 1 -0.000005847 0.000022266 0.000041156 16 6 0.000001212 0.000181059 0.000164816 17 1 0.000025200 0.000031329 -0.000027082 18 1 -0.000056342 0.000010597 -0.000103640 19 6 -0.000009549 -0.000053401 -0.000019710 20 8 0.000148355 0.000054249 0.000024006 21 8 0.000006763 -0.000004141 0.000013850 22 17 0.000006425 -0.000041154 -0.000020303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336216 RMS 0.000099958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338935 RMS 0.000050061 Search for a saddle point. Step number 19 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00504 0.00037 0.00228 0.00955 0.01468 Eigenvalues --- 0.01627 0.01910 0.01964 0.02065 0.02097 Eigenvalues --- 0.02130 0.02170 0.02180 0.02337 0.02511 Eigenvalues --- 0.02686 0.03937 0.04510 0.04938 0.05783 Eigenvalues --- 0.06859 0.07051 0.10981 0.13335 0.15114 Eigenvalues --- 0.15986 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.18699 0.19023 0.20565 0.22131 Eigenvalues --- 0.22879 0.22940 0.24045 0.24978 0.25052 Eigenvalues --- 0.28069 0.31392 0.33540 0.33614 0.33876 Eigenvalues --- 0.34092 0.34168 0.34696 0.34779 0.34884 Eigenvalues --- 0.35223 0.37500 0.38935 0.43382 0.44158 Eigenvalues --- 0.46218 0.48018 0.69966 0.79396 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.49027 0.48175 -0.33303 0.26217 0.25635 R15 R14 D24 D43 D23 1 -0.18336 -0.16631 0.15990 0.12840 0.12491 RFO step: Lambda0=1.188212330D-06 Lambda=-1.81933004D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01923092 RMS(Int)= 0.00029947 Iteration 2 RMS(Cart)= 0.00034425 RMS(Int)= 0.00006508 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85315 -0.00000 0.00000 -0.00003 -0.00003 2.85312 R2 2.06992 0.00001 0.00000 0.00007 0.00007 2.06998 R3 2.07791 0.00003 0.00000 0.00060 0.00060 2.07851 R4 2.07613 -0.00004 0.00000 -0.00071 -0.00071 2.07542 R5 2.65414 0.00005 0.00000 -0.00011 -0.00009 2.65405 R6 2.64117 -0.00002 0.00000 0.00009 0.00013 2.64130 R7 2.61632 -0.00008 0.00000 0.00015 0.00013 2.61646 R8 2.05996 -0.00000 0.00000 -0.00001 -0.00001 2.05995 R9 2.70581 0.00004 0.00000 -0.00020 -0.00028 2.70553 R10 2.05275 -0.00010 0.00000 -0.00008 -0.00009 2.05265 R11 2.43477 0.00002 0.00000 0.00012 0.00009 2.43487 R12 2.70301 -0.00002 0.00000 -0.00006 -0.00008 2.70292 R13 4.08734 0.00009 0.00000 -0.00908 -0.00914 4.07820 R14 4.42254 0.00005 0.00000 -0.00148 -0.00149 4.42105 R15 4.23586 -0.00004 0.00000 -0.00225 -0.00223 4.23362 R16 2.62564 0.00005 0.00000 -0.00008 -0.00006 2.62559 R17 2.05258 -0.00000 0.00000 -0.00001 -0.00001 2.05257 R18 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R19 4.40388 0.00005 0.00000 0.00715 0.00715 4.41104 R20 2.02943 0.00002 0.00000 0.00023 0.00024 2.02967 R21 2.02688 -0.00005 0.00000 0.00002 0.00012 2.02700 R22 2.90905 0.00005 0.00000 0.00006 0.00010 2.90915 R23 4.59547 -0.00004 0.00000 0.00626 0.00626 4.60173 R24 2.37426 0.00000 0.00000 0.00000 0.00004 2.37430 R25 2.36425 0.00001 0.00000 -0.00001 -0.00001 2.36424 A1 1.93439 0.00002 0.00000 0.00055 0.00055 1.93494 A2 1.96739 0.00002 0.00000 0.00131 0.00131 1.96870 A3 1.96238 -0.00005 0.00000 -0.00195 -0.00195 1.96043 A4 1.86701 -0.00002 0.00000 -0.00074 -0.00074 1.86627 A5 1.86903 0.00002 0.00000 0.00074 0.00074 1.86978 A6 1.85765 0.00001 0.00000 0.00010 0.00010 1.85774 A7 2.12284 -0.00001 0.00000 0.00002 0.00001 2.12285 A8 2.12792 0.00001 0.00000 -0.00013 -0.00014 2.12778 A9 2.03242 0.00001 0.00000 0.00008 0.00008 2.03250 A10 2.14545 -0.00004 0.00000 -0.00007 -0.00011 2.14533 A11 2.07360 -0.00000 0.00000 -0.00010 -0.00008 2.07352 A12 2.06410 0.00004 0.00000 0.00017 0.00019 2.06429 A13 2.11646 0.00006 0.00000 -0.00002 0.00002 2.11647 A14 2.11377 0.00010 0.00000 0.00001 0.00021 2.11398 A15 2.05254 -0.00016 0.00000 0.00004 -0.00020 2.05234 A16 2.16032 -0.00008 0.00000 -0.00031 -0.00056 2.15976 A17 2.01076 -0.00002 0.00000 0.00008 0.00012 2.01088 A18 2.11208 0.00010 0.00000 0.00021 0.00042 2.11250 A19 2.15377 0.00002 0.00000 -0.00286 -0.00289 2.15088 A20 1.74349 0.00000 0.00000 -0.00717 -0.00717 1.73632 A21 2.57056 -0.00001 0.00000 -0.00859 -0.00874 2.56182 A22 0.83230 -0.00001 0.00000 0.00042 0.00042 0.83272 A23 2.13098 -0.00002 0.00000 0.00002 -0.00003 2.13095 A24 2.04957 0.00003 0.00000 -0.00008 -0.00005 2.04951 A25 2.10264 -0.00001 0.00000 0.00005 0.00008 2.10271 A26 2.13028 0.00002 0.00000 -0.00009 -0.00008 2.13019 A27 2.07737 -0.00000 0.00000 0.00006 0.00006 2.07743 A28 2.07553 -0.00002 0.00000 0.00003 0.00002 2.07556 A29 2.62341 0.00034 0.00000 0.00558 0.00526 2.62867 A30 1.76287 0.00004 0.00000 -0.00380 -0.00388 1.75900 A31 2.71789 0.00002 0.00000 0.00424 0.00429 2.72218 A32 2.08593 0.00000 0.00000 -0.00005 -0.00010 2.08583 A33 2.10283 -0.00002 0.00000 -0.00045 -0.00049 2.10233 A34 1.47821 0.00005 0.00000 0.00003 0.00002 1.47824 A35 2.09246 0.00002 0.00000 0.00069 0.00077 2.09323 A36 1.49238 0.00004 0.00000 -0.00215 -0.00216 1.49021 A37 1.79938 -0.00007 0.00000 -0.00063 -0.00060 1.79878 A38 2.00902 -0.00002 0.00000 -0.00026 -0.00029 2.00873 A39 2.01585 0.00001 0.00000 0.00016 0.00018 2.01603 A40 2.25800 0.00001 0.00000 0.00009 0.00010 2.25811 A41 1.80660 -0.00012 0.00000 -0.00123 -0.00144 1.80516 D1 3.05471 0.00001 0.00000 -0.04863 -0.04863 3.00608 D2 -0.09160 -0.00001 0.00000 -0.05614 -0.05614 -0.14774 D3 -1.13644 0.00001 0.00000 -0.04829 -0.04829 -1.18473 D4 2.00043 -0.00001 0.00000 -0.05580 -0.05581 1.94463 D5 0.96348 0.00000 0.00000 -0.04864 -0.04863 0.91485 D6 -2.18283 -0.00001 0.00000 -0.05615 -0.05615 -2.23898 D7 3.13435 -0.00002 0.00000 -0.00716 -0.00716 3.12719 D8 -0.01698 -0.00002 0.00000 -0.00722 -0.00722 -0.02419 D9 -0.00277 -0.00001 0.00000 -0.00004 -0.00003 -0.00280 D10 3.12908 -0.00001 0.00000 -0.00010 -0.00009 3.12900 D11 -3.12961 0.00002 0.00000 0.00742 0.00741 -3.12220 D12 0.00839 0.00002 0.00000 0.00754 0.00754 0.01593 D13 0.00749 0.00001 0.00000 0.00027 0.00026 0.00776 D14 -3.13769 0.00001 0.00000 0.00039 0.00039 -3.13730 D15 -0.00486 0.00000 0.00000 0.00006 0.00007 -0.00479 D16 3.10471 -0.00002 0.00000 0.00124 0.00127 3.10598 D17 -3.13676 0.00000 0.00000 0.00012 0.00012 -3.13664 D18 -0.02719 -0.00001 0.00000 0.00130 0.00132 -0.02587 D19 -3.14137 0.00001 0.00000 -0.00269 -0.00271 3.13910 D20 0.00746 0.00001 0.00000 -0.00028 -0.00030 0.00716 D21 0.03116 0.00002 0.00000 -0.00383 -0.00388 0.02728 D22 -3.10319 0.00002 0.00000 -0.00142 -0.00147 -3.10466 D23 -2.75861 0.00001 0.00000 -0.05450 -0.05455 -2.81317 D24 0.35209 -0.00001 0.00000 -0.05336 -0.05339 0.29870 D25 0.46389 0.00005 0.00000 0.03107 0.03111 0.49500 D26 0.72473 0.00002 0.00000 0.02333 0.02332 0.74805 D27 0.84515 0.00009 0.00000 0.04356 0.04343 0.88858 D28 -2.68535 0.00005 0.00000 0.02853 0.02857 -2.65678 D29 -2.42450 0.00002 0.00000 0.02079 0.02077 -2.40373 D30 -2.30408 0.00009 0.00000 0.04102 0.04088 -2.26320 D31 -0.00285 -0.00001 0.00000 0.00052 0.00053 -0.00232 D32 3.13564 -0.00002 0.00000 -0.00117 -0.00117 3.13447 D33 -3.13742 -0.00001 0.00000 0.00285 0.00288 -3.13454 D34 0.00107 -0.00001 0.00000 0.00116 0.00118 0.00224 D35 -1.50965 -0.00006 0.00000 -0.01907 -0.01909 -1.52874 D36 1.75317 -0.00002 0.00000 -0.01482 -0.01483 1.73834 D37 -0.00473 0.00001 0.00000 -0.00053 -0.00054 -0.00527 D38 3.14045 0.00000 0.00000 -0.00066 -0.00067 3.13978 D39 3.14006 0.00001 0.00000 0.00121 0.00122 3.14127 D40 0.00205 0.00000 0.00000 0.00108 0.00109 0.00314 D41 -0.43439 0.00002 0.00000 0.06014 0.06018 -0.37421 D42 1.55185 0.00001 0.00000 0.00577 0.00571 1.55757 D43 -1.56549 0.00000 0.00000 0.00615 0.00613 -1.55936 D44 -0.04321 0.00001 0.00000 0.00402 0.00399 -0.03922 D45 3.12264 0.00000 0.00000 0.00440 0.00440 3.12704 D46 3.03062 -0.00002 0.00000 0.00721 0.00715 3.03777 D47 -0.08672 -0.00003 0.00000 0.00759 0.00757 -0.07915 D48 -1.64081 -0.00000 0.00000 0.00447 0.00444 -1.63637 D49 1.52504 -0.00001 0.00000 0.00485 0.00486 1.52989 D50 -0.77184 -0.00003 0.00000 -0.01312 -0.01310 -0.78494 D51 2.34144 -0.00002 0.00000 -0.01356 -0.01359 2.32785 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.078484 0.001800 NO RMS Displacement 0.019230 0.001200 NO Predicted change in Energy=-8.781232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011878 0.064283 0.050132 2 6 0 0.025701 0.001721 1.558578 3 6 0 1.227307 0.018498 2.285473 4 6 0 1.270496 -0.020909 3.668806 5 6 0 0.070927 -0.076166 4.448399 6 8 0 0.055439 -0.117024 5.736135 7 6 0 -1.144880 -0.096179 3.695242 8 6 0 -1.153511 -0.061327 2.306306 9 1 0 -2.110842 -0.080609 1.784167 10 1 0 -2.076899 -0.144815 4.250889 11 1 0 2.217424 -0.039615 4.200641 12 1 0 2.170512 0.055201 1.740234 13 1 0 -0.999628 -0.097714 -0.337793 14 1 0 0.352647 1.034842 -0.339322 15 1 0 0.658757 -0.697709 -0.404950 16 6 0 1.607009 0.742304 6.965581 17 1 0 1.701371 1.481764 6.192349 18 1 0 0.782045 0.794922 7.649119 19 6 0 2.596477 -0.434383 7.044893 20 8 0 3.457856 -0.468737 6.130865 21 8 0 2.410856 -1.231616 7.991055 22 17 0 2.639401 2.426463 8.389530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509806 0.000000 3 C 2.544821 1.404463 0.000000 4 C 3.832256 2.450121 1.384568 0.000000 5 C 4.400905 2.891224 2.454470 1.431706 0.000000 6 O 5.689060 4.179350 3.646740 2.399885 1.288477 7 C 3.827619 2.438274 2.761860 2.416693 1.430326 8 C 2.542485 1.397717 2.382247 2.780980 2.467394 9 H 2.744779 2.149996 3.377035 3.871547 3.443584 10 H 4.696070 3.419201 3.848026 3.399886 2.157981 11 H 4.701272 3.433053 2.156752 1.086218 2.161057 12 H 2.741574 2.153155 1.090078 2.129605 3.429238 13 H 1.095387 2.158103 3.443003 4.605671 4.904507 14 H 1.099901 2.185465 2.947462 4.245250 4.923005 15 H 1.098264 2.178395 2.841580 4.174658 4.928170 16 C 7.129347 5.681961 4.750945 3.400655 3.060334 17 H 6.526138 5.144923 4.198757 2.968492 2.850764 18 H 7.672783 6.188370 5.437811 4.092317 3.392505 19 C 7.473654 6.074432 4.973108 3.650636 3.639849 20 O 7.009579 5.736447 4.472112 3.323677 3.802117 21 O 8.395994 6.970426 5.959634 4.631205 4.400084 22 Cl 9.057005 7.705369 6.712065 5.490789 5.328483 6 7 8 9 10 6 O 0.000000 7 C 2.367793 0.000000 8 C 3.637086 1.389401 0.000000 9 H 4.506901 2.141386 1.090634 0.000000 10 H 2.598768 1.086171 2.154302 2.467791 0.000000 11 H 2.652906 3.400546 3.866805 4.957308 4.295905 12 H 4.524426 3.851857 3.373892 4.283732 4.938006 13 H 6.164913 4.035651 2.648823 2.395371 4.713675 14 H 6.190825 4.449664 3.235652 3.438344 5.325816 15 H 6.197912 4.519571 3.322680 3.583814 5.428291 16 C 2.158089 4.355578 5.474955 6.430136 4.661299 17 H 2.339518 4.102023 5.062886 6.033742 4.548665 18 H 2.240337 4.487788 5.746755 6.597955 4.539233 19 C 2.875837 5.033120 6.054402 7.068185 5.452592 20 O 3.443248 5.220751 6.004827 7.074943 5.854294 21 O 3.446007 5.690912 6.811069 7.765051 5.942215 22 Cl 4.492960 6.536119 7.588208 8.513580 6.781100 11 12 13 14 15 11 H 0.000000 12 H 2.462681 0.000000 13 H 5.563289 3.793596 0.000000 14 H 5.024253 2.930680 1.763898 0.000000 15 H 4.906526 2.730218 1.764864 1.760609 0.000000 16 C 2.937498 5.300368 7.799965 7.417588 7.569514 17 H 2.558868 4.698564 7.241057 6.684424 7.025774 18 H 3.827371 6.114733 8.231763 8.003570 8.192141 19 C 2.896427 5.344207 8.218842 7.856209 7.702224 20 O 2.334220 4.605367 7.864500 7.332557 7.113667 21 O 3.978130 6.386425 9.071209 8.875147 8.593474 22 Cl 4.879180 7.075019 9.786735 9.130100 9.540770 16 17 18 19 20 16 C 0.000000 17 H 1.074055 0.000000 18 H 1.072640 1.854479 0.000000 19 C 1.539458 2.280277 2.273421 0.000000 20 O 2.364109 2.625543 3.325943 1.256424 0.000000 21 O 2.365191 3.331838 2.622366 1.251103 2.266826 22 Cl 2.435130 2.569039 2.580679 3.161381 3.762130 21 22 21 O 0.000000 22 Cl 3.686809 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.965857 0.498745 -0.914131 2 6 0 3.601777 0.138837 -0.376294 3 6 0 2.465158 0.906905 -0.677431 4 6 0 1.199520 0.592103 -0.212578 5 6 0 0.974963 -0.557498 0.610693 6 8 0 -0.180581 -0.893385 1.071204 7 6 0 2.141484 -1.328320 0.912182 8 6 0 3.399209 -0.981691 0.434259 9 1 0 4.253960 -1.605774 0.697704 10 1 0 2.013247 -2.205122 1.540308 11 1 0 0.345661 1.225089 -0.436459 12 1 0 2.581286 1.796219 -1.297033 13 1 0 5.741254 -0.130278 -0.463617 14 1 0 5.041952 0.369864 -2.003801 15 1 0 5.234505 1.542931 -0.705117 16 6 0 -2.034797 -0.418501 0.074350 17 1 0 -1.479407 -0.522728 -0.839034 18 1 0 -2.336172 -1.296058 0.612519 19 6 0 -2.325340 0.976922 0.655994 20 8 0 -1.832043 1.936059 0.011546 21 8 0 -2.992985 0.991345 1.713965 22 17 0 -3.981082 -0.847724 -1.324792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3495528 0.2651537 0.2610892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.3819895891 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999756 0.022080 0.000487 -0.000269 Ang= 2.53 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45905527 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006033 0.000002201 -0.000003057 2 6 -0.000047506 -0.000038484 0.000022036 3 6 0.000069369 0.000004745 0.000082023 4 6 0.000185622 0.000093998 -0.000365601 5 6 -0.000086967 0.000067601 -0.000121450 6 8 0.000034104 -0.000015507 0.000182978 7 6 0.000031901 -0.000000141 0.000108878 8 6 0.000058729 0.000025755 -0.000069153 9 1 -0.000002965 -0.000010914 0.000007856 10 1 -0.000013887 -0.000018370 -0.000022720 11 1 -0.000291171 -0.000081881 0.000270605 12 1 -0.000016399 -0.000005229 -0.000014788 13 1 -0.000010336 0.000005521 -0.000027478 14 1 -0.000012261 0.000007434 0.000014104 15 1 -0.000002562 0.000006959 0.000027138 16 6 -0.000192592 -0.000167854 -0.000064560 17 1 0.000087186 0.000062895 0.000024848 18 1 0.000026730 -0.000000939 -0.000067225 19 6 0.000018504 0.000014771 0.000008434 20 8 0.000125049 -0.000040882 -0.000012885 21 8 0.000039949 0.000038183 0.000017737 22 17 0.000005538 0.000050140 0.000002278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365601 RMS 0.000091763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344553 RMS 0.000049906 Search for a saddle point. Step number 20 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00491 0.00032 0.00179 0.00953 0.01467 Eigenvalues --- 0.01627 0.01909 0.01963 0.02064 0.02096 Eigenvalues --- 0.02126 0.02170 0.02180 0.02337 0.02506 Eigenvalues --- 0.02685 0.03933 0.04508 0.04937 0.05774 Eigenvalues --- 0.06859 0.07051 0.10962 0.13308 0.15101 Eigenvalues --- 0.15986 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.18837 0.19029 0.20567 0.22131 Eigenvalues --- 0.22875 0.22945 0.24046 0.24970 0.25052 Eigenvalues --- 0.28077 0.31392 0.33519 0.33614 0.33876 Eigenvalues --- 0.34095 0.34168 0.34696 0.34779 0.34874 Eigenvalues --- 0.35223 0.37506 0.38936 0.43382 0.44158 Eigenvalues --- 0.46216 0.48018 0.69967 0.79406 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.49287 -0.48008 0.32922 -0.25747 -0.25119 R15 D24 R14 D23 D43 1 0.18456 -0.16986 0.16707 -0.13556 -0.12493 RFO step: Lambda0=1.131349676D-07 Lambda=-3.49594024D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00783600 RMS(Int)= 0.00004316 Iteration 2 RMS(Cart)= 0.00005142 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85312 -0.00001 0.00000 -0.00005 -0.00005 2.85307 R2 2.06998 0.00002 0.00000 0.00009 0.00009 2.07008 R3 2.07851 -0.00000 0.00000 0.00017 0.00017 2.07868 R4 2.07542 -0.00002 0.00000 -0.00025 -0.00025 2.07516 R5 2.65405 0.00003 0.00000 0.00004 0.00004 2.65409 R6 2.64130 -0.00004 0.00000 -0.00003 -0.00003 2.64128 R7 2.61646 -0.00008 0.00000 -0.00010 -0.00010 2.61636 R8 2.05995 -0.00001 0.00000 -0.00002 -0.00002 2.05993 R9 2.70553 0.00003 0.00000 0.00017 0.00016 2.70569 R10 2.05265 -0.00005 0.00000 -0.00009 -0.00010 2.05256 R11 2.43487 0.00013 0.00000 -0.00000 -0.00001 2.43486 R12 2.70292 -0.00006 0.00000 -0.00004 -0.00004 2.70289 R13 4.07820 0.00001 0.00000 0.00181 0.00180 4.07999 R14 4.42105 0.00002 0.00000 0.00312 0.00312 4.42417 R15 4.23362 -0.00007 0.00000 0.00018 0.00018 4.23380 R16 2.62559 0.00004 0.00000 0.00002 0.00002 2.62561 R17 2.05257 0.00000 0.00000 0.00001 0.00001 2.05257 R18 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R19 4.41104 0.00002 0.00000 0.00779 0.00779 4.41883 R20 2.02967 0.00002 0.00000 0.00011 0.00011 2.02978 R21 2.02700 -0.00004 0.00000 -0.00006 -0.00005 2.02695 R22 2.90915 0.00004 0.00000 0.00002 0.00003 2.90919 R23 4.60173 0.00004 0.00000 -0.00031 -0.00031 4.60142 R24 2.37430 0.00000 0.00000 -0.00006 -0.00005 2.37424 R25 2.36424 -0.00002 0.00000 -0.00001 -0.00001 2.36423 A1 1.93494 0.00004 0.00000 0.00055 0.00055 1.93549 A2 1.96870 -0.00002 0.00000 0.00016 0.00016 1.96887 A3 1.96043 -0.00003 0.00000 -0.00080 -0.00080 1.95963 A4 1.86627 -0.00001 0.00000 -0.00032 -0.00032 1.86595 A5 1.86978 0.00000 0.00000 0.00028 0.00028 1.87006 A6 1.85774 0.00002 0.00000 0.00013 0.00013 1.85787 A7 2.12285 -0.00001 0.00000 -0.00001 -0.00001 2.12283 A8 2.12778 -0.00001 0.00000 -0.00010 -0.00010 2.12768 A9 2.03250 0.00002 0.00000 0.00008 0.00008 2.03258 A10 2.14533 -0.00005 0.00000 -0.00020 -0.00021 2.14513 A11 2.07352 0.00000 0.00000 -0.00008 -0.00008 2.07344 A12 2.06429 0.00005 0.00000 0.00028 0.00028 2.06457 A13 2.11647 0.00004 0.00000 0.00017 0.00018 2.11665 A14 2.11398 0.00012 0.00000 0.00052 0.00055 2.11453 A15 2.05234 -0.00016 0.00000 -0.00071 -0.00074 2.05159 A16 2.15976 -0.00006 0.00000 -0.00035 -0.00038 2.15938 A17 2.01088 0.00001 0.00000 -0.00005 -0.00004 2.01083 A18 2.11250 0.00005 0.00000 0.00039 0.00042 2.11292 A19 2.15088 -0.00003 0.00000 -0.00148 -0.00148 2.14940 A20 1.73632 -0.00004 0.00000 -0.00290 -0.00289 1.73342 A21 2.56182 -0.00004 0.00000 -0.00411 -0.00413 2.55768 A22 0.83272 0.00000 0.00000 -0.00035 -0.00035 0.83238 A23 2.13095 -0.00004 0.00000 -0.00010 -0.00010 2.13085 A24 2.04951 0.00005 0.00000 0.00019 0.00019 2.04970 A25 2.10271 -0.00001 0.00000 -0.00009 -0.00009 2.10262 A26 2.13019 0.00002 0.00000 0.00009 0.00009 2.13028 A27 2.07743 -0.00000 0.00000 0.00002 0.00002 2.07745 A28 2.07556 -0.00002 0.00000 -0.00011 -0.00011 2.07545 A29 2.62867 0.00034 0.00000 0.00252 0.00248 2.63114 A30 1.75900 0.00011 0.00000 0.00019 0.00017 1.75917 A31 2.72218 -0.00009 0.00000 -0.00018 -0.00017 2.72200 A32 2.08583 0.00002 0.00000 0.00005 0.00004 2.08587 A33 2.10233 -0.00003 0.00000 -0.00051 -0.00052 2.10182 A34 1.47824 -0.00003 0.00000 -0.00043 -0.00043 1.47781 A35 2.09323 0.00002 0.00000 0.00048 0.00049 2.09372 A36 1.49021 -0.00002 0.00000 0.00025 0.00025 1.49046 A37 1.79878 -0.00001 0.00000 -0.00004 -0.00003 1.79875 A38 2.00873 -0.00000 0.00000 -0.00025 -0.00025 2.00848 A39 2.01603 0.00001 0.00000 0.00014 0.00014 2.01617 A40 2.25811 -0.00000 0.00000 0.00012 0.00012 2.25822 A41 1.80516 -0.00012 0.00000 0.00013 0.00011 1.80527 D1 3.00608 0.00000 0.00000 -0.01756 -0.01756 2.98852 D2 -0.14774 -0.00000 0.00000 -0.02028 -0.02028 -0.16802 D3 -1.18473 0.00000 0.00000 -0.01748 -0.01748 -1.20221 D4 1.94463 -0.00000 0.00000 -0.02019 -0.02019 1.92443 D5 0.91485 -0.00001 0.00000 -0.01777 -0.01777 0.89708 D6 -2.23898 -0.00001 0.00000 -0.02048 -0.02048 -2.25946 D7 3.12719 -0.00001 0.00000 -0.00316 -0.00316 3.12403 D8 -0.02419 -0.00002 0.00000 -0.00334 -0.00334 -0.02753 D9 -0.00280 -0.00001 0.00000 -0.00058 -0.00058 -0.00338 D10 3.12900 -0.00001 0.00000 -0.00076 -0.00076 3.12824 D11 -3.12220 0.00001 0.00000 0.00310 0.00310 -3.11910 D12 0.01593 0.00001 0.00000 0.00333 0.00333 0.01926 D13 0.00776 0.00001 0.00000 0.00052 0.00051 0.00827 D14 -3.13730 0.00001 0.00000 0.00075 0.00074 -3.13655 D15 -0.00479 -0.00000 0.00000 -0.00021 -0.00021 -0.00500 D16 3.10598 -0.00002 0.00000 -0.00101 -0.00100 3.10498 D17 -3.13664 0.00000 0.00000 -0.00003 -0.00003 -3.13667 D18 -0.02587 -0.00001 0.00000 -0.00082 -0.00082 -0.02669 D19 3.13910 0.00001 0.00000 0.00027 0.00026 3.13936 D20 0.00716 0.00001 0.00000 0.00102 0.00102 0.00818 D21 0.02728 0.00002 0.00000 0.00101 0.00100 0.02828 D22 -3.10466 0.00002 0.00000 0.00177 0.00176 -3.10291 D23 -2.81317 0.00001 0.00000 -0.01928 -0.01929 -2.83246 D24 0.29870 -0.00000 0.00000 -0.02003 -0.02003 0.27867 D25 0.49500 0.00002 0.00000 0.00923 0.00923 0.50423 D26 0.74805 -0.00001 0.00000 0.00559 0.00558 0.75364 D27 0.88858 0.00001 0.00000 0.01349 0.01347 0.90205 D28 -2.65678 0.00002 0.00000 0.00843 0.00843 -2.64835 D29 -2.40373 -0.00001 0.00000 0.00479 0.00478 -2.39894 D30 -2.26320 0.00001 0.00000 0.01269 0.01267 -2.25053 D31 -0.00232 -0.00001 0.00000 -0.00109 -0.00109 -0.00340 D32 3.13447 -0.00001 0.00000 -0.00144 -0.00144 3.13303 D33 -3.13454 -0.00001 0.00000 -0.00035 -0.00035 -3.13489 D34 0.00224 -0.00001 0.00000 -0.00071 -0.00071 0.00154 D35 -1.52874 -0.00003 0.00000 -0.00795 -0.00795 -1.53670 D36 1.73834 -0.00004 0.00000 -0.00733 -0.00733 1.73100 D37 -0.00527 0.00000 0.00000 0.00034 0.00034 -0.00493 D38 3.13978 0.00000 0.00000 0.00011 0.00011 3.13989 D39 3.14127 0.00000 0.00000 0.00071 0.00071 -3.14121 D40 0.00314 0.00000 0.00000 0.00048 0.00048 0.00362 D41 -0.37421 -0.00001 0.00000 0.01812 0.01813 -0.35608 D42 1.55757 -0.00000 0.00000 -0.00074 -0.00075 1.55682 D43 -1.55936 -0.00001 0.00000 -0.00096 -0.00096 -1.56032 D44 -0.03922 -0.00006 0.00000 -0.00168 -0.00168 -0.04090 D45 3.12704 -0.00007 0.00000 -0.00190 -0.00190 3.12515 D46 3.03777 0.00002 0.00000 -0.00142 -0.00142 3.03634 D47 -0.07915 0.00002 0.00000 -0.00164 -0.00164 -0.08079 D48 -1.63637 -0.00001 0.00000 -0.00102 -0.00103 -1.63740 D49 1.52989 -0.00001 0.00000 -0.00124 -0.00124 1.52865 D50 -0.78494 0.00004 0.00000 -0.00053 -0.00052 -0.78546 D51 2.32785 0.00005 0.00000 -0.00028 -0.00028 2.32757 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.033651 0.001800 NO RMS Displacement 0.007838 0.001200 NO Predicted change in Energy=-1.696478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010986 0.070185 0.050411 2 6 0 0.025491 0.001027 1.558536 3 6 0 1.227559 0.011794 2.284821 4 6 0 1.271039 -0.030077 3.668022 5 6 0 0.071573 -0.081564 4.448186 6 8 0 0.057049 -0.124185 5.735873 7 6 0 -1.144604 -0.096526 3.695547 8 6 0 -1.153594 -0.059257 2.306665 9 1 0 -2.111218 -0.074579 1.784929 10 1 0 -2.076624 -0.143579 4.251335 11 1 0 2.217713 -0.054402 4.199975 12 1 0 2.170567 0.045450 1.739062 13 1 0 -0.997719 -0.105329 -0.339068 14 1 0 0.337139 1.047544 -0.334775 15 1 0 0.669734 -0.679902 -0.407092 16 6 0 1.607099 0.742881 6.963467 17 1 0 1.702894 1.478613 6.186780 18 1 0 0.780661 0.798514 7.644941 19 6 0 2.597419 -0.432581 7.050287 20 8 0 3.459419 -0.471219 6.137054 21 8 0 2.411934 -1.224508 8.000913 22 17 0 2.635827 2.434895 8.380460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509779 0.000000 3 C 2.544808 1.404484 0.000000 4 C 3.832087 2.449957 1.384517 0.000000 5 C 4.400809 2.891197 2.454621 1.431791 0.000000 6 O 5.688970 4.179333 3.646689 2.399716 1.288474 7 C 3.827558 2.438330 2.762071 2.416713 1.430306 8 C 2.542378 1.397703 2.382314 2.780825 2.467315 9 H 2.744678 2.149999 3.377097 3.871393 3.443481 10 H 4.695911 3.419206 3.848240 3.399998 2.158088 11 H 4.701494 3.433091 2.156989 1.086167 2.160617 12 H 2.741522 2.153117 1.090068 2.129728 3.429469 13 H 1.095437 2.158510 3.442437 4.605398 4.905277 14 H 1.099989 2.185623 2.954304 4.249214 4.921598 15 H 1.098129 2.177707 2.834785 4.170179 4.928440 16 C 7.126742 5.680239 4.750607 3.401524 3.060097 17 H 6.519298 5.139804 4.195567 2.967623 2.849223 18 H 7.668100 6.184707 5.435948 4.091812 3.390663 19 C 7.479350 6.079652 4.978318 3.655272 3.643357 20 O 7.016555 5.742623 4.478192 3.328624 3.805471 21 O 8.405431 6.978630 5.966984 4.637053 4.405166 22 Cl 9.048280 7.699106 6.709058 5.490520 5.326421 6 7 8 9 10 6 O 0.000000 7 C 2.368051 0.000000 8 C 3.637216 1.389411 0.000000 9 H 4.507084 2.141328 1.090636 0.000000 10 H 2.599382 1.086175 2.154260 2.467614 0.000000 11 H 2.651853 3.400206 3.866570 4.957066 4.295571 12 H 4.524404 3.852057 3.373897 4.283712 4.938206 13 H 6.165857 4.037297 2.650721 2.398372 4.715644 14 H 6.189036 4.443867 3.228700 3.427354 5.317654 15 H 6.198405 4.523693 3.327793 3.592362 5.434250 16 C 2.159039 4.353823 5.472720 6.427394 4.659538 17 H 2.341172 4.098237 5.057653 6.027947 4.545570 18 H 2.240431 4.483911 5.742326 6.592800 4.535216 19 C 2.876852 5.036859 6.058995 7.072724 5.455670 20 O 3.443472 5.224785 6.010115 7.080277 5.857564 21 O 3.447695 5.697147 6.818744 7.773011 5.947680 22 Cl 4.493644 6.530557 7.580996 8.504877 6.775352 11 12 13 14 15 11 H 0.000000 12 H 2.463389 0.000000 13 H 5.562778 3.792016 0.000000 14 H 5.031382 2.943883 1.763797 0.000000 15 H 4.900261 2.717464 1.764981 1.760658 0.000000 16 C 2.940306 5.300785 7.799458 7.414173 7.564926 17 H 2.561751 4.696262 7.238015 6.676960 7.014681 18 H 3.828887 6.113784 8.229457 7.995912 8.187384 19 C 2.900255 5.349751 8.224030 7.863764 7.706468 20 O 2.338343 4.611987 7.870204 7.344375 7.117004 21 O 3.981709 6.393891 9.079294 8.885420 8.603860 22 Cl 4.883429 7.073478 9.781900 9.119432 9.528303 16 17 18 19 20 16 C 0.000000 17 H 1.074115 0.000000 18 H 1.072615 1.854530 0.000000 19 C 1.539475 2.280019 2.273724 0.000000 20 O 2.363913 2.624824 3.325912 1.256396 0.000000 21 O 2.365306 3.331769 2.623049 1.251097 2.266857 22 Cl 2.434967 2.568477 2.580770 3.161212 3.762536 21 22 21 O 0.000000 22 Cl 3.685840 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.964738 0.477078 -0.928619 2 6 0 3.601743 0.131915 -0.378582 3 6 0 2.466358 0.897869 -0.689695 4 6 0 1.201169 0.593791 -0.216706 5 6 0 0.975607 -0.541772 0.625699 6 8 0 -0.179937 -0.866884 1.093873 7 6 0 2.141080 -1.309858 0.937932 8 6 0 3.398460 -0.974221 0.451305 9 1 0 4.252400 -1.595630 0.723564 10 1 0 2.012565 -2.175241 1.581650 11 1 0 0.348118 1.225189 -0.447787 12 1 0 2.583404 1.776657 -1.323952 13 1 0 5.742480 -0.133221 -0.456777 14 1 0 5.041500 0.310676 -2.013236 15 1 0 5.229249 1.528788 -0.755909 16 6 0 -2.033196 -0.416146 0.082085 17 1 0 -1.474895 -0.533982 -0.827935 18 1 0 -2.332496 -1.285387 0.634663 19 6 0 -2.330852 0.988334 0.637799 20 8 0 -1.837973 1.937407 -0.021641 21 8 0 -3.003148 1.019323 1.692455 22 17 0 -3.973206 -0.877562 -1.315240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3463080 0.2652216 0.2611182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.3032573374 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999955 0.009518 0.000331 -0.000312 Ang= 1.09 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45905824 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001172 0.000001502 -0.000007905 2 6 -0.000040853 -0.000014784 0.000018157 3 6 0.000038291 -0.000007857 0.000044595 4 6 0.000126541 0.000006346 -0.000256739 5 6 -0.000032376 0.000054471 -0.000090940 6 8 0.000004433 0.000007916 0.000114397 7 6 0.000021887 0.000002374 0.000076801 8 6 0.000028919 0.000012786 -0.000042360 9 1 -0.000000048 -0.000002665 0.000001437 10 1 -0.000006272 -0.000003883 -0.000013031 11 1 -0.000221077 0.000012631 0.000257661 12 1 -0.000007583 -0.000001685 -0.000006872 13 1 0.000001235 -0.000002151 -0.000005021 14 1 -0.000007492 0.000004747 0.000002144 15 1 0.000000599 0.000004285 0.000009751 16 6 -0.000083293 -0.000078092 -0.000012124 17 1 0.000029867 0.000010293 0.000003237 18 1 0.000014800 -0.000022462 -0.000051172 19 6 -0.000027097 0.000045921 0.000012048 20 8 0.000135991 -0.000074202 -0.000052613 21 8 0.000033213 0.000021686 0.000011048 22 17 -0.000010857 0.000022823 -0.000012498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257661 RMS 0.000066078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289768 RMS 0.000039510 Search for a saddle point. Step number 21 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00488 0.00034 0.00170 0.00952 0.01467 Eigenvalues --- 0.01626 0.01909 0.01962 0.02064 0.02096 Eigenvalues --- 0.02125 0.02170 0.02180 0.02336 0.02504 Eigenvalues --- 0.02681 0.03932 0.04507 0.04936 0.05771 Eigenvalues --- 0.06859 0.07051 0.10951 0.13291 0.15096 Eigenvalues --- 0.15986 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.18843 0.19030 0.20556 0.22130 Eigenvalues --- 0.22874 0.22944 0.24046 0.24967 0.25052 Eigenvalues --- 0.28078 0.31392 0.33513 0.33614 0.33876 Eigenvalues --- 0.34095 0.34168 0.34696 0.34779 0.34872 Eigenvalues --- 0.35223 0.37507 0.38935 0.43382 0.44158 Eigenvalues --- 0.46215 0.48018 0.69965 0.79408 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.49311 -0.47971 0.32629 -0.25595 -0.24959 R15 D24 R14 D23 D43 1 0.18454 -0.16807 0.16641 -0.13421 -0.12385 RFO step: Lambda0=1.354616536D-08 Lambda=-1.83788384D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00667966 RMS(Int)= 0.00003120 Iteration 2 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85307 0.00000 0.00000 -0.00001 -0.00001 2.85306 R2 2.07008 0.00000 0.00000 0.00004 0.00004 2.07011 R3 2.07868 0.00000 0.00000 0.00016 0.00016 2.07884 R4 2.07516 -0.00001 0.00000 -0.00021 -0.00021 2.07495 R5 2.65409 0.00002 0.00000 0.00004 0.00004 2.65413 R6 2.64128 -0.00002 0.00000 -0.00001 -0.00001 2.64127 R7 2.61636 -0.00005 0.00000 -0.00009 -0.00009 2.61627 R8 2.05993 -0.00000 0.00000 -0.00001 -0.00001 2.05992 R9 2.70569 -0.00001 0.00000 0.00001 0.00000 2.70570 R10 2.05256 -0.00003 0.00000 -0.00009 -0.00009 2.05247 R11 2.43486 0.00008 0.00000 0.00006 0.00006 2.43492 R12 2.70289 -0.00004 0.00000 -0.00009 -0.00009 2.70280 R13 4.07999 0.00003 0.00000 0.00097 0.00096 4.08095 R14 4.42417 -0.00002 0.00000 0.00109 0.00109 4.42527 R15 4.23380 -0.00005 0.00000 -0.00076 -0.00076 4.23305 R16 2.62561 0.00003 0.00000 0.00006 0.00006 2.62567 R17 2.05257 -0.00000 0.00000 -0.00000 -0.00000 2.05257 R18 2.06100 -0.00000 0.00000 0.00000 0.00000 2.06100 R19 4.41883 -0.00001 0.00000 0.00482 0.00482 4.42365 R20 2.02978 0.00000 0.00000 0.00003 0.00003 2.02981 R21 2.02695 -0.00002 0.00000 -0.00010 -0.00009 2.02686 R22 2.90919 0.00003 0.00000 0.00012 0.00012 2.90930 R23 4.60142 0.00000 0.00000 -0.00108 -0.00108 4.60034 R24 2.37424 0.00004 0.00000 0.00004 0.00004 2.37429 R25 2.36423 -0.00001 0.00000 -0.00001 -0.00001 2.36422 A1 1.93549 0.00001 0.00000 0.00030 0.00030 1.93579 A2 1.96887 -0.00000 0.00000 0.00027 0.00027 1.96913 A3 1.95963 -0.00001 0.00000 -0.00063 -0.00063 1.95900 A4 1.86595 -0.00000 0.00000 -0.00025 -0.00025 1.86570 A5 1.87006 0.00000 0.00000 0.00022 0.00022 1.87028 A6 1.85787 0.00001 0.00000 0.00010 0.00010 1.85797 A7 2.12283 -0.00001 0.00000 -0.00005 -0.00005 2.12278 A8 2.12768 -0.00000 0.00000 -0.00005 -0.00005 2.12763 A9 2.03258 0.00001 0.00000 0.00007 0.00007 2.03266 A10 2.14513 -0.00003 0.00000 -0.00018 -0.00018 2.14494 A11 2.07344 0.00001 0.00000 -0.00005 -0.00004 2.07340 A12 2.06457 0.00003 0.00000 0.00022 0.00023 2.06480 A13 2.11665 0.00003 0.00000 0.00014 0.00014 2.11679 A14 2.11453 0.00008 0.00000 0.00057 0.00059 2.11512 A15 2.05159 -0.00011 0.00000 -0.00073 -0.00074 2.05085 A16 2.15938 -0.00006 0.00000 -0.00040 -0.00042 2.15896 A17 2.01083 0.00002 0.00000 0.00003 0.00003 2.01086 A18 2.11292 0.00004 0.00000 0.00037 0.00039 2.11331 A19 2.14940 -0.00003 0.00000 -0.00189 -0.00189 2.14751 A20 1.73342 -0.00004 0.00000 -0.00325 -0.00324 1.73018 A21 2.55768 -0.00003 0.00000 -0.00404 -0.00405 2.55364 A22 0.83238 0.00001 0.00000 -0.00003 -0.00003 0.83235 A23 2.13085 -0.00003 0.00000 -0.00012 -0.00012 2.13073 A24 2.04970 0.00003 0.00000 0.00018 0.00018 2.04988 A25 2.10262 -0.00000 0.00000 -0.00006 -0.00006 2.10256 A26 2.13028 0.00001 0.00000 0.00005 0.00005 2.13033 A27 2.07745 -0.00000 0.00000 0.00000 0.00000 2.07745 A28 2.07545 -0.00000 0.00000 -0.00005 -0.00005 2.07539 A29 2.63114 0.00029 0.00000 0.00189 0.00187 2.63302 A30 1.75917 0.00010 0.00000 0.00039 0.00038 1.75955 A31 2.72200 -0.00010 0.00000 -0.00038 -0.00038 2.72163 A32 2.08587 0.00002 0.00000 0.00017 0.00016 2.08603 A33 2.10182 -0.00002 0.00000 -0.00039 -0.00039 2.10142 A34 1.47781 -0.00002 0.00000 -0.00019 -0.00018 1.47762 A35 2.09372 0.00000 0.00000 0.00020 0.00021 2.09393 A36 1.49046 -0.00001 0.00000 0.00058 0.00058 1.49104 A37 1.79875 -0.00000 0.00000 -0.00000 0.00000 1.79875 A38 2.00848 0.00002 0.00000 0.00005 0.00006 2.00853 A39 2.01617 0.00000 0.00000 0.00008 0.00008 2.01625 A40 2.25822 -0.00002 0.00000 -0.00013 -0.00013 2.25809 A41 1.80527 -0.00013 0.00000 0.00005 0.00004 1.80530 D1 2.98852 -0.00000 0.00000 -0.01487 -0.01487 2.97365 D2 -0.16802 -0.00001 0.00000 -0.01711 -0.01711 -0.18513 D3 -1.20221 -0.00000 0.00000 -0.01480 -0.01480 -1.21701 D4 1.92443 -0.00000 0.00000 -0.01703 -0.01703 1.90740 D5 0.89708 -0.00000 0.00000 -0.01493 -0.01493 0.88215 D6 -2.25946 -0.00001 0.00000 -0.01717 -0.01717 -2.27663 D7 3.12403 -0.00000 0.00000 -0.00248 -0.00248 3.12156 D8 -0.02753 -0.00000 0.00000 -0.00260 -0.00260 -0.03013 D9 -0.00338 -0.00000 0.00000 -0.00035 -0.00035 -0.00374 D10 3.12824 -0.00000 0.00000 -0.00048 -0.00048 3.12776 D11 -3.11910 0.00000 0.00000 0.00249 0.00249 -3.11661 D12 0.01926 0.00000 0.00000 0.00262 0.00262 0.02187 D13 0.00827 0.00000 0.00000 0.00036 0.00036 0.00863 D14 -3.13655 0.00000 0.00000 0.00049 0.00049 -3.13607 D15 -0.00500 -0.00000 0.00000 -0.00022 -0.00022 -0.00522 D16 3.10498 -0.00000 0.00000 -0.00054 -0.00054 3.10445 D17 -3.13667 -0.00000 0.00000 -0.00009 -0.00009 -3.13676 D18 -0.02669 -0.00000 0.00000 -0.00041 -0.00041 -0.02710 D19 3.13936 0.00000 0.00000 0.00018 0.00018 3.13954 D20 0.00818 0.00000 0.00000 0.00075 0.00075 0.00893 D21 0.02828 0.00000 0.00000 0.00047 0.00046 0.02874 D22 -3.10291 0.00000 0.00000 0.00104 0.00103 -3.10187 D23 -2.83246 0.00002 0.00000 -0.01189 -0.01190 -2.84436 D24 0.27867 0.00002 0.00000 -0.01219 -0.01219 0.26647 D25 0.50423 0.00002 0.00000 0.00690 0.00690 0.51114 D26 0.75364 0.00000 0.00000 0.00373 0.00373 0.75737 D27 0.90205 -0.00001 0.00000 0.01017 0.01015 0.91220 D28 -2.64835 0.00002 0.00000 0.00630 0.00630 -2.64205 D29 -2.39894 0.00000 0.00000 0.00313 0.00312 -2.39582 D30 -2.25053 -0.00001 0.00000 0.00956 0.00955 -2.24098 D31 -0.00340 -0.00000 0.00000 -0.00075 -0.00075 -0.00415 D32 3.13303 -0.00000 0.00000 -0.00101 -0.00101 3.13202 D33 -3.13489 -0.00000 0.00000 -0.00019 -0.00019 -3.13508 D34 0.00154 -0.00000 0.00000 -0.00045 -0.00045 0.00109 D35 -1.53670 -0.00001 0.00000 -0.00698 -0.00699 -1.54369 D36 1.73100 -0.00003 0.00000 -0.00716 -0.00716 1.72384 D37 -0.00493 0.00000 0.00000 0.00021 0.00021 -0.00472 D38 3.13989 0.00000 0.00000 0.00008 0.00008 3.13997 D39 -3.14121 0.00000 0.00000 0.00048 0.00048 -3.14073 D40 0.00362 0.00000 0.00000 0.00035 0.00035 0.00397 D41 -0.35608 -0.00002 0.00000 0.00896 0.00896 -0.34712 D42 1.55682 -0.00001 0.00000 -0.00133 -0.00134 1.55548 D43 -1.56032 -0.00000 0.00000 -0.00155 -0.00155 -1.56187 D44 -0.04090 -0.00003 0.00000 -0.00163 -0.00163 -0.04253 D45 3.12515 -0.00003 0.00000 -0.00184 -0.00184 3.12330 D46 3.03634 0.00001 0.00000 -0.00204 -0.00205 3.03430 D47 -0.08079 0.00001 0.00000 -0.00226 -0.00226 -0.08305 D48 -1.63740 -0.00001 0.00000 -0.00131 -0.00131 -1.63871 D49 1.52865 -0.00001 0.00000 -0.00153 -0.00153 1.52712 D50 -0.78546 0.00004 0.00000 0.00204 0.00204 -0.78342 D51 2.32757 0.00004 0.00000 0.00230 0.00230 2.32987 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.029182 0.001800 NO RMS Displacement 0.006680 0.001200 NO Predicted change in Energy=-9.107069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010726 0.075213 0.051022 2 6 0 0.025422 0.000675 1.558885 3 6 0 1.227706 0.006997 2.284904 4 6 0 1.271141 -0.036981 3.667992 5 6 0 0.071682 -0.085920 4.448335 6 8 0 0.057833 -0.130131 5.736006 7 6 0 -1.144648 -0.097066 3.695967 8 6 0 -1.153689 -0.057781 2.307109 9 1 0 -2.111425 -0.070123 1.785499 10 1 0 -2.076743 -0.143070 4.251716 11 1 0 2.217411 -0.065267 4.200370 12 1 0 2.170648 0.038644 1.738924 13 1 0 -0.995271 -0.112222 -0.339953 14 1 0 0.324096 1.058199 -0.330685 15 1 0 0.679772 -0.664459 -0.408220 16 6 0 1.607247 0.743051 6.960960 17 1 0 1.704001 1.474911 6.180717 18 1 0 0.779761 0.801618 7.640843 19 6 0 2.597929 -0.431671 7.054519 20 8 0 3.459889 -0.475450 6.141449 21 8 0 2.412977 -1.218019 8.009863 22 17 0 2.633879 2.442049 8.370108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509775 0.000000 3 C 2.544783 1.404504 0.000000 4 C 3.831932 2.449810 1.384468 0.000000 5 C 4.400687 2.891118 2.454681 1.431793 0.000000 6 O 5.688886 4.179295 3.646575 2.399474 1.288504 7 C 3.827557 2.438388 2.762244 2.416698 1.430260 8 C 2.542337 1.397698 2.382379 2.780689 2.467220 9 H 2.744642 2.149996 3.377151 3.871257 3.443386 10 H 4.695850 3.419225 3.848409 3.400046 2.158160 11 H 4.701732 3.433163 2.157255 1.086118 2.160107 12 H 2.741462 2.153103 1.090062 2.129820 3.429589 13 H 1.095456 2.158737 3.441761 4.604987 4.905792 14 H 1.100074 2.185872 2.960210 4.252732 4.920544 15 H 1.098017 2.177172 2.829135 4.166407 4.928551 16 C 7.123351 5.677650 4.748823 3.400743 3.059155 17 H 6.511490 5.133453 4.190345 2.964283 2.846367 18 H 7.663189 6.180676 5.433062 4.090018 3.388393 19 C 7.483282 6.083314 4.981884 3.658512 3.646047 20 O 7.020916 5.746491 4.482002 3.331796 3.807665 21 O 8.413465 6.985753 5.973331 4.642249 4.409964 22 Cl 9.038254 7.691367 6.703470 5.487490 5.323136 6 7 8 9 10 6 O 0.000000 7 C 2.368294 0.000000 8 C 3.637355 1.389442 0.000000 9 H 4.507304 2.141325 1.090637 0.000000 10 H 2.599942 1.086174 2.154251 2.467539 0.000000 11 H 2.650690 3.399834 3.866368 4.956859 4.295165 12 H 4.524283 3.852223 3.373922 4.283707 4.938367 13 H 6.166574 4.038712 2.652358 2.401066 4.717410 14 H 6.187711 4.439118 3.222921 3.418056 5.310882 15 H 6.198696 4.527117 3.332064 3.599503 5.439230 16 C 2.159547 4.351885 5.470139 6.424575 4.658003 17 H 2.341751 4.093886 5.051770 6.021840 4.542349 18 H 2.240032 4.480294 5.738076 6.588167 4.531913 19 C 2.877758 5.039714 6.062370 7.076108 5.458164 20 O 3.443488 5.227363 6.013461 7.083653 5.859681 21 O 3.449728 5.702887 6.825588 7.780140 5.952878 22 Cl 4.493397 6.524720 7.573294 8.496234 6.770078 11 12 13 14 15 11 H 0.000000 12 H 2.464082 0.000000 13 H 5.562200 3.790453 0.000000 14 H 5.037586 2.955085 1.763718 0.000000 15 H 4.895148 2.706897 1.765048 1.760702 0.000000 16 C 2.940499 5.299365 7.797943 7.410390 7.559504 17 H 2.560764 4.691498 7.233547 6.669044 7.002860 18 H 3.828208 6.111411 8.226722 7.988662 8.182103 19 C 2.902621 5.353439 8.227475 7.869642 7.708825 20 O 2.340895 4.616131 7.873307 7.353489 7.117791 21 O 3.984886 6.400203 9.086163 8.894342 8.612465 22 Cl 4.883318 7.068490 9.775490 9.107905 9.514619 16 17 18 19 20 16 C 0.000000 17 H 1.074132 0.000000 18 H 1.072569 1.854592 0.000000 19 C 1.539538 2.279845 2.273876 0.000000 20 O 2.364027 2.624613 3.325984 1.256418 0.000000 21 O 2.365416 3.331710 2.623452 1.251093 2.266804 22 Cl 2.434393 2.567774 2.580813 3.160749 3.763112 21 22 21 O 0.000000 22 Cl 3.684382 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.962855 0.459062 -0.940859 2 6 0 3.600967 0.126222 -0.380591 3 6 0 2.466231 0.889398 -0.700854 4 6 0 1.201604 0.594316 -0.220855 5 6 0 0.975817 -0.528406 0.638532 6 8 0 -0.179610 -0.844327 1.113323 7 6 0 2.140706 -1.293294 0.960434 8 6 0 3.397648 -0.966890 0.466361 9 1 0 4.251213 -1.585301 0.746508 10 1 0 2.012341 -2.148380 1.617796 11 1 0 0.348783 1.223399 -0.458769 12 1 0 2.583558 1.758532 -1.348214 13 1 0 5.742808 -0.133989 -0.450973 14 1 0 5.040498 0.260326 -2.020043 15 1 0 5.223239 1.516392 -0.799807 16 6 0 -2.031382 -0.414110 0.088873 17 1 0 -1.469835 -0.543341 -0.817616 18 1 0 -2.329035 -1.276025 0.653594 19 6 0 -2.335470 0.997629 0.622446 20 8 0 -1.842221 1.938319 -0.048667 21 8 0 -3.012867 1.042381 1.673332 22 17 0 -3.964697 -0.902716 -1.307488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3432057 0.2653747 0.2612530 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.2948497401 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999967 0.008091 0.000317 -0.000312 Ang= 0.93 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1034.45905931 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003927 -0.000002682 -0.000000917 2 6 -0.000011349 0.000008676 0.000008975 3 6 0.000017322 -0.000018998 0.000015026 4 6 0.000091485 -0.000032691 -0.000181207 5 6 -0.000007447 0.000028668 -0.000028014 6 8 -0.000034888 0.000007664 0.000026654 7 6 0.000003597 0.000003861 0.000025906 8 6 0.000009478 0.000006741 -0.000014215 9 1 0.000000142 0.000002273 -0.000000803 10 1 -0.000003832 0.000004465 -0.000005147 11 1 -0.000147818 0.000059058 0.000226955 12 1 -0.000003171 0.000000528 -0.000001567 13 1 -0.000001995 -0.000007113 -0.000006059 14 1 -0.000005354 -0.000002219 0.000005942 15 1 0.000004727 0.000002174 0.000001471 16 6 0.000028743 -0.000039820 0.000008466 17 1 -0.000007593 -0.000005351 -0.000004667 18 1 0.000008436 -0.000018236 -0.000019277 19 6 -0.000017027 0.000038597 0.000005840 20 8 0.000092575 -0.000052801 -0.000061041 21 8 0.000004631 0.000011200 0.000013091 22 17 -0.000016734 0.000006008 -0.000015412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226955 RMS 0.000047099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220887 RMS 0.000029623 Search for a saddle point. Step number 22 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 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 --- -0.00489 0.00037 0.00185 0.00951 0.01466 Eigenvalues --- 0.01626 0.01909 0.01962 0.02063 0.02096 Eigenvalues --- 0.02125 0.02170 0.02180 0.02336 0.02502 Eigenvalues --- 0.02677 0.03931 0.04506 0.04934 0.05769 Eigenvalues --- 0.06859 0.07051 0.10945 0.13283 0.15091 Eigenvalues --- 0.15985 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.18773 0.19029 0.20531 0.22126 Eigenvalues --- 0.22871 0.22942 0.24045 0.24965 0.25052 Eigenvalues --- 0.28077 0.31392 0.33508 0.33614 0.33876 Eigenvalues --- 0.34092 0.34168 0.34696 0.34779 0.34870 Eigenvalues --- 0.35223 0.37507 0.38935 0.43382 0.44158 Eigenvalues --- 0.46213 0.48017 0.69962 0.79406 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.49357 -0.48079 0.32766 -0.25713 -0.25071 R15 D24 R14 D23 D43 1 0.18447 -0.17333 0.16605 -0.13949 -0.12483 RFO step: Lambda0=1.428400705D-08 Lambda=-8.58784462D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388800 RMS(Int)= 0.00001196 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85306 -0.00000 0.00000 -0.00001 -0.00001 2.85305 R2 2.07011 0.00001 0.00000 0.00004 0.00004 2.07015 R3 2.07884 -0.00001 0.00000 0.00008 0.00008 2.07891 R4 2.07495 0.00000 0.00000 -0.00013 -0.00013 2.07483 R5 2.65413 0.00001 0.00000 0.00002 0.00002 2.65415 R6 2.64127 -0.00000 0.00000 0.00000 0.00000 2.64127 R7 2.61627 -0.00002 0.00000 -0.00005 -0.00005 2.61622 R8 2.05992 -0.00000 0.00000 -0.00001 -0.00001 2.05991 R9 2.70570 -0.00001 0.00000 -0.00007 -0.00007 2.70563 R10 2.05247 -0.00001 0.00000 -0.00002 -0.00002 2.05244 R11 2.43492 0.00002 0.00000 0.00009 0.00009 2.43501 R12 2.70280 -0.00001 0.00000 -0.00008 -0.00008 2.70272 R13 4.08095 0.00005 0.00000 -0.00059 -0.00059 4.08036 R14 4.42527 -0.00002 0.00000 -0.00048 -0.00048 4.42479 R15 4.23305 -0.00003 0.00000 -0.00089 -0.00089 4.23216 R16 2.62567 0.00001 0.00000 0.00003 0.00003 2.62569 R17 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R18 2.06100 0.00000 0.00000 -0.00000 -0.00000 2.06100 R19 4.42365 -0.00003 0.00000 0.00058 0.00058 4.42424 R20 2.02981 0.00000 0.00000 0.00000 0.00000 2.02982 R21 2.02686 -0.00000 0.00000 -0.00005 -0.00004 2.02682 R22 2.90930 0.00001 0.00000 0.00005 0.00005 2.90936 R23 4.60034 -0.00001 0.00000 0.00019 0.00019 4.60053 R24 2.37429 0.00003 0.00000 0.00006 0.00006 2.37435 R25 2.36422 0.00000 0.00000 0.00001 0.00001 2.36423 A1 1.93579 0.00001 0.00000 0.00022 0.00022 1.93602 A2 1.96913 -0.00001 0.00000 0.00012 0.00012 1.96925 A3 1.95900 -0.00000 0.00000 -0.00039 -0.00039 1.95861 A4 1.86570 0.00000 0.00000 -0.00012 -0.00012 1.86558 A5 1.87028 -0.00000 0.00000 0.00013 0.00013 1.87041 A6 1.85797 0.00000 0.00000 0.00004 0.00004 1.85802 A7 2.12278 -0.00000 0.00000 -0.00002 -0.00002 2.12276 A8 2.12763 -0.00001 0.00000 -0.00008 -0.00008 2.12755 A9 2.03266 0.00001 0.00000 0.00008 0.00008 2.03273 A10 2.14494 -0.00002 0.00000 -0.00014 -0.00014 2.14480 A11 2.07340 0.00001 0.00000 0.00001 0.00001 2.07340 A12 2.06480 0.00001 0.00000 0.00014 0.00014 2.06494 A13 2.11679 0.00001 0.00000 0.00006 0.00006 2.11686 A14 2.11512 0.00006 0.00000 0.00055 0.00055 2.11567 A15 2.05085 -0.00007 0.00000 -0.00061 -0.00061 2.05024 A16 2.15896 -0.00005 0.00000 -0.00036 -0.00037 2.15859 A17 2.01086 0.00001 0.00000 0.00010 0.00010 2.01097 A18 2.11331 0.00004 0.00000 0.00026 0.00026 2.11357 A19 2.14751 -0.00002 0.00000 -0.00148 -0.00148 2.14604 A20 1.73018 -0.00002 0.00000 -0.00232 -0.00232 1.72786 A21 2.55364 -0.00002 0.00000 -0.00259 -0.00259 2.55104 A22 0.83235 0.00001 0.00000 0.00016 0.00016 0.83251 A23 2.13073 -0.00002 0.00000 -0.00012 -0.00012 2.13060 A24 2.04988 0.00002 0.00000 0.00014 0.00014 2.05002 A25 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10255 A26 2.13033 0.00000 0.00000 0.00002 0.00002 2.13036 A27 2.07745 -0.00000 0.00000 -0.00001 -0.00001 2.07745 A28 2.07539 -0.00000 0.00000 -0.00002 -0.00002 2.07538 A29 2.63302 0.00022 0.00000 0.00152 0.00152 2.63454 A30 1.75955 0.00009 0.00000 0.00035 0.00034 1.75989 A31 2.72163 -0.00008 0.00000 -0.00024 -0.00024 2.72139 A32 2.08603 0.00000 0.00000 0.00013 0.00013 2.08616 A33 2.10142 0.00000 0.00000 -0.00007 -0.00007 2.10135 A34 1.47762 -0.00000 0.00000 -0.00020 -0.00020 1.47743 A35 2.09393 -0.00001 0.00000 -0.00005 -0.00005 2.09388 A36 1.49104 -0.00000 0.00000 0.00015 0.00015 1.49119 A37 1.79875 -0.00000 0.00000 -0.00009 -0.00009 1.79866 A38 2.00853 0.00001 0.00000 0.00011 0.00011 2.00865 A39 2.01625 -0.00001 0.00000 -0.00006 -0.00006 2.01619 A40 2.25809 0.00000 0.00000 -0.00005 -0.00005 2.25804 A41 1.80530 -0.00010 0.00000 -0.00029 -0.00030 1.80501 D1 2.97365 -0.00001 0.00000 -0.00944 -0.00944 2.96421 D2 -0.18513 -0.00001 0.00000 -0.01066 -0.01066 -0.19579 D3 -1.21701 -0.00000 0.00000 -0.00935 -0.00935 -1.22636 D4 1.90740 -0.00000 0.00000 -0.01057 -0.01057 1.89682 D5 0.88215 -0.00001 0.00000 -0.00949 -0.00949 0.87266 D6 -2.27663 -0.00001 0.00000 -0.01072 -0.01072 -2.28735 D7 3.12156 0.00000 0.00000 -0.00116 -0.00116 3.12040 D8 -0.03013 0.00000 0.00000 -0.00117 -0.00117 -0.03131 D9 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00373 D10 3.12776 0.00000 0.00000 -0.00001 -0.00001 3.12775 D11 -3.11661 -0.00000 0.00000 0.00116 0.00116 -3.11545 D12 0.02187 -0.00000 0.00000 0.00126 0.00126 0.02313 D13 0.00863 -0.00000 0.00000 -0.00000 -0.00000 0.00863 D14 -3.13607 -0.00000 0.00000 0.00009 0.00009 -3.13598 D15 -0.00522 0.00000 0.00000 0.00001 0.00001 -0.00520 D16 3.10445 0.00000 0.00000 0.00011 0.00011 3.10456 D17 -3.13676 0.00000 0.00000 0.00003 0.00003 -3.13673 D18 -0.02710 0.00000 0.00000 0.00012 0.00012 -0.02697 D19 3.13954 -0.00000 0.00000 -0.00036 -0.00036 3.13919 D20 0.00893 -0.00000 0.00000 -0.00003 -0.00003 0.00890 D21 0.02874 -0.00001 0.00000 -0.00047 -0.00047 0.02827 D22 -3.10187 -0.00001 0.00000 -0.00014 -0.00014 -3.10201 D23 -2.84436 0.00002 0.00000 -0.00497 -0.00497 -2.84933 D24 0.26647 0.00003 0.00000 -0.00487 -0.00487 0.26160 D25 0.51114 0.00001 0.00000 0.00412 0.00412 0.51525 D26 0.75737 0.00000 0.00000 0.00238 0.00238 0.75975 D27 0.91220 -0.00002 0.00000 0.00577 0.00576 0.91797 D28 -2.64205 0.00001 0.00000 0.00376 0.00376 -2.63829 D29 -2.39582 0.00001 0.00000 0.00203 0.00203 -2.39379 D30 -2.24098 -0.00001 0.00000 0.00542 0.00541 -2.23557 D31 -0.00415 0.00000 0.00000 0.00003 0.00003 -0.00412 D32 3.13202 0.00000 0.00000 -0.00024 -0.00024 3.13178 D33 -3.13508 0.00000 0.00000 0.00035 0.00035 -3.13472 D34 0.00109 0.00000 0.00000 0.00008 0.00009 0.00117 D35 -1.54369 -0.00000 0.00000 -0.00405 -0.00405 -1.54774 D36 1.72384 -0.00002 0.00000 -0.00432 -0.00432 1.71952 D37 -0.00472 -0.00000 0.00000 -0.00001 -0.00001 -0.00474 D38 3.13997 -0.00000 0.00000 -0.00011 -0.00011 3.13986 D39 -3.14073 -0.00000 0.00000 0.00026 0.00026 -3.14046 D40 0.00397 -0.00000 0.00000 0.00017 0.00017 0.00414 D41 -0.34712 -0.00002 0.00000 0.00315 0.00315 -0.34397 D42 1.55548 -0.00000 0.00000 -0.00063 -0.00063 1.55485 D43 -1.56187 0.00000 0.00000 -0.00072 -0.00072 -1.56259 D44 -0.04253 -0.00001 0.00000 -0.00085 -0.00085 -0.04338 D45 3.12330 -0.00001 0.00000 -0.00094 -0.00093 3.12237 D46 3.03430 0.00000 0.00000 -0.00066 -0.00066 3.03364 D47 -0.08305 0.00000 0.00000 -0.00074 -0.00075 -0.08380 D48 -1.63871 -0.00001 0.00000 -0.00055 -0.00055 -1.63926 D49 1.52712 -0.00000 0.00000 -0.00063 -0.00063 1.52649 D50 -0.78342 0.00003 0.00000 0.00165 0.00165 -0.78176 D51 2.32987 0.00003 0.00000 0.00175 0.00175 2.33163 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016969 0.001800 NO RMS Displacement 0.003888 0.001200 NO Predicted change in Energy=-4.218640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010829 0.077732 0.051648 2 6 0 0.025517 0.000571 1.559373 3 6 0 1.227864 0.004471 2.285330 4 6 0 1.271113 -0.040598 3.668365 5 6 0 0.071594 -0.088243 4.448630 6 8 0 0.058131 -0.133763 5.736305 7 6 0 -1.144779 -0.096906 3.696377 8 6 0 -1.153700 -0.056579 2.307534 9 1 0 -2.111438 -0.067115 1.785889 10 1 0 -2.076969 -0.142097 4.252034 11 1 0 2.216989 -0.070679 4.201317 12 1 0 2.170820 0.035026 1.739325 13 1 0 -0.993319 -0.117460 -0.340344 14 1 0 0.316117 1.063993 -0.328270 15 1 0 0.686410 -0.655480 -0.408228 16 6 0 1.607039 0.742727 6.958981 17 1 0 1.703888 1.472495 6.176791 18 1 0 0.779371 0.802829 7.638472 19 6 0 2.598178 -0.431355 7.056115 20 8 0 3.460029 -0.477897 6.143034 21 8 0 2.413717 -1.214587 8.014114 22 17 0 2.632942 2.446110 8.363537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509770 0.000000 3 C 2.544775 1.404517 0.000000 4 C 3.831835 2.449704 1.384444 0.000000 5 C 4.400533 2.890988 2.454673 1.431757 0.000000 6 O 5.688786 4.179218 3.646452 2.399246 1.288550 7 C 3.827529 2.438418 2.762384 2.416711 1.430218 8 C 2.542280 1.397699 2.382450 2.780617 2.467111 9 H 2.744556 2.149993 3.377204 3.871184 3.443292 10 H 4.695793 3.419243 3.848549 3.400092 2.158211 11 H 4.702013 3.433292 2.157550 1.086106 2.159674 12 H 2.741466 2.153112 1.090055 2.129879 3.429618 13 H 1.095477 2.158908 3.441321 4.604705 4.906033 14 H 1.100113 2.185981 2.963913 4.255024 4.919981 15 H 1.097951 2.176841 2.825591 4.163960 4.928369 16 C 7.120488 5.675189 4.746767 3.399206 3.057771 17 H 6.506088 5.128745 4.186306 2.961240 2.843734 18 H 7.660047 6.177973 5.430897 4.088390 3.386746 19 C 7.484390 6.084349 4.982779 3.659323 3.646961 20 O 7.022158 5.747587 4.482981 3.332653 3.808455 21 O 8.416937 6.988833 5.975894 4.644279 4.412127 22 Cl 9.031732 7.686089 6.699286 5.484791 5.320709 6 7 8 9 10 6 O 0.000000 7 C 2.368471 0.000000 8 C 3.637439 1.389457 0.000000 9 H 4.507467 2.141327 1.090636 0.000000 10 H 2.600343 1.086174 2.154256 2.467525 0.000000 11 H 2.649686 3.399579 3.866285 4.956772 4.294852 12 H 4.524135 3.852357 3.373972 4.283729 4.938501 13 H 6.166967 4.039614 2.653429 2.402830 4.718564 14 H 6.187104 4.436180 3.219241 3.412052 5.306666 15 H 6.198565 4.529133 3.334674 3.603925 5.442230 16 C 2.159233 4.349950 5.467771 6.422133 4.656435 17 H 2.341496 4.090278 5.047279 6.017236 4.539435 18 H 2.239560 4.477944 5.735350 6.585310 4.529848 19 C 2.877898 5.040775 6.063502 7.077318 5.459261 20 O 3.443366 5.228341 6.014571 7.084822 5.860631 21 O 3.450417 5.705695 6.828799 7.783604 5.955647 22 Cl 4.493077 6.520773 7.568175 8.490635 6.766574 11 12 13 14 15 11 H 0.000000 12 H 2.464693 0.000000 13 H 5.561920 3.789466 0.000000 14 H 5.041623 2.962033 1.763690 0.000000 15 H 4.892093 2.700417 1.765096 1.760709 0.000000 16 C 2.939111 5.297499 7.796276 7.407680 7.555018 17 H 2.558741 4.687798 7.230210 6.663978 6.994713 18 H 3.826721 6.109467 8.225015 7.984472 8.178306 19 C 2.902630 5.354288 8.228304 7.872294 7.708534 20 O 2.341205 4.617122 7.873781 7.357948 7.116427 21 O 3.985554 6.402618 9.088924 8.898720 8.615801 22 Cl 4.881733 7.064494 9.771346 9.100848 9.505404 16 17 18 19 20 16 C 0.000000 17 H 1.074133 0.000000 18 H 1.072546 1.854642 0.000000 19 C 1.539564 2.279826 2.273853 0.000000 20 O 2.364163 2.624729 3.326037 1.256451 0.000000 21 O 2.365399 3.331669 2.623387 1.251096 2.266808 22 Cl 2.434496 2.567669 2.581050 3.160754 3.763579 21 22 21 O 0.000000 22 Cl 3.683864 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.961275 0.449019 -0.947554 2 6 0 3.600016 0.122981 -0.381798 3 6 0 2.465538 0.884318 -0.707362 4 6 0 1.201295 0.594245 -0.223386 5 6 0 0.975659 -0.520870 0.645829 6 8 0 -0.179630 -0.831260 1.124711 7 6 0 2.140226 -1.283932 0.973004 8 6 0 3.396847 -0.962691 0.474709 9 1 0 4.250287 -1.579270 0.759236 10 1 0 2.012051 -2.133126 1.637997 11 1 0 0.348269 1.221453 -0.465424 12 1 0 2.582855 1.747777 -1.362263 13 1 0 5.742693 -0.133096 -0.446956 14 1 0 5.039882 0.231179 -2.023015 15 1 0 5.218600 1.509372 -0.825358 16 6 0 -2.029816 -0.412882 0.093180 17 1 0 -1.466348 -0.549092 -0.811095 18 1 0 -2.327091 -1.270220 0.664979 19 6 0 -2.337500 1.003028 0.613555 20 8 0 -1.843992 1.938691 -0.064423 21 8 0 -3.017812 1.055859 1.662184 22 17 0 -3.959469 -0.917094 -1.302878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3412760 0.2655275 0.2613909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.3271777598 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.004658 0.000173 -0.000173 Ang= 0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45905957 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004016 -0.000003022 -0.000001153 2 6 -0.000000402 0.000011792 0.000006869 3 6 0.000005367 -0.000020892 0.000004852 4 6 0.000065922 -0.000030510 -0.000132374 5 6 0.000011845 0.000010267 -0.000005351 6 8 -0.000062899 0.000017234 -0.000000882 7 6 -0.000001011 -0.000001038 0.000009664 8 6 0.000003974 -0.000000283 -0.000003887 9 1 0.000000406 0.000003353 -0.000001064 10 1 -0.000001757 0.000006458 -0.000001574 11 1 -0.000098825 0.000060289 0.000178901 12 1 -0.000001621 0.000000475 -0.000000352 13 1 0.000001659 -0.000006751 -0.000003353 14 1 -0.000004350 -0.000000533 0.000001636 15 1 0.000003855 0.000001564 0.000000559 16 6 0.000043221 -0.000058357 -0.000010423 17 1 -0.000011387 0.000002782 0.000003355 18 1 0.000015588 0.000000114 0.000003598 19 6 -0.000003898 0.000034427 -0.000000275 20 8 0.000052604 -0.000041342 -0.000045176 21 8 -0.000000091 0.000002075 0.000004595 22 17 -0.000014183 0.000011899 -0.000008166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178901 RMS 0.000036445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157774 RMS 0.000021755 Search for a saddle point. Step number 23 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 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 --- -0.00488 0.00043 0.00215 0.00949 0.01466 Eigenvalues --- 0.01626 0.01908 0.01962 0.02062 0.02096 Eigenvalues --- 0.02125 0.02170 0.02179 0.02336 0.02502 Eigenvalues --- 0.02677 0.03931 0.04506 0.04930 0.05767 Eigenvalues --- 0.06859 0.07051 0.10942 0.13274 0.15088 Eigenvalues --- 0.15983 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.18578 0.19029 0.20477 0.22121 Eigenvalues --- 0.22863 0.22938 0.24044 0.24963 0.25052 Eigenvalues --- 0.28076 0.31392 0.33505 0.33614 0.33875 Eigenvalues --- 0.34089 0.34168 0.34696 0.34779 0.34868 Eigenvalues --- 0.35223 0.37506 0.38935 0.43382 0.44157 Eigenvalues --- 0.46211 0.48017 0.69959 0.79404 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.49307 0.48046 -0.32829 0.25641 0.25001 R15 D24 R14 D23 D43 1 -0.18437 0.17604 -0.16627 0.14225 0.12411 RFO step: Lambda0=2.143275076D-10 Lambda=-5.79133347D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334848 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85305 0.00000 0.00000 0.00000 0.00000 2.85306 R2 2.07015 0.00000 0.00000 0.00003 0.00003 2.07018 R3 2.07891 -0.00000 0.00000 0.00007 0.00007 2.07898 R4 2.07483 0.00000 0.00000 -0.00010 -0.00010 2.07473 R5 2.65415 0.00000 0.00000 -0.00000 -0.00000 2.65415 R6 2.64127 0.00000 0.00000 0.00002 0.00002 2.64129 R7 2.61622 -0.00001 0.00000 -0.00002 -0.00002 2.61620 R8 2.05991 -0.00000 0.00000 -0.00001 -0.00001 2.05990 R9 2.70563 -0.00000 0.00000 -0.00002 -0.00002 2.70561 R10 2.05244 -0.00001 0.00000 0.00000 0.00000 2.05244 R11 2.43501 0.00001 0.00000 0.00003 0.00003 2.43504 R12 2.70272 -0.00001 0.00000 -0.00002 -0.00002 2.70270 R13 4.08036 0.00005 0.00000 0.00095 0.00095 4.08131 R14 4.42479 -0.00001 0.00000 -0.00000 -0.00000 4.42479 R15 4.23216 -0.00001 0.00000 0.00041 0.00042 4.23257 R16 2.62569 0.00001 0.00000 0.00001 0.00001 2.62570 R17 2.05257 0.00000 0.00000 0.00000 0.00000 2.05257 R18 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R19 4.42424 -0.00003 0.00000 0.00020 0.00020 4.42444 R20 2.02982 -0.00000 0.00000 -0.00001 -0.00001 2.02981 R21 2.02682 0.00001 0.00000 -0.00001 -0.00000 2.02681 R22 2.90936 0.00000 0.00000 0.00001 0.00001 2.90937 R23 4.60053 -0.00000 0.00000 -0.00058 -0.00058 4.59995 R24 2.37435 0.00001 0.00000 0.00002 0.00002 2.37437 R25 2.36423 0.00000 0.00000 0.00001 0.00001 2.36424 A1 1.93602 0.00000 0.00000 0.00018 0.00018 1.93620 A2 1.96925 -0.00000 0.00000 0.00013 0.00013 1.96938 A3 1.95861 -0.00000 0.00000 -0.00032 -0.00032 1.95829 A4 1.86558 -0.00000 0.00000 -0.00010 -0.00010 1.86549 A5 1.87041 -0.00000 0.00000 0.00008 0.00008 1.87049 A6 1.85802 0.00000 0.00000 0.00003 0.00003 1.85805 A7 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12276 A8 2.12755 -0.00000 0.00000 -0.00006 -0.00006 2.12749 A9 2.03273 0.00000 0.00000 0.00005 0.00005 2.03279 A10 2.14480 -0.00001 0.00000 -0.00010 -0.00010 2.14470 A11 2.07340 0.00001 0.00000 0.00000 0.00000 2.07341 A12 2.06494 0.00001 0.00000 0.00009 0.00009 2.06503 A13 2.11686 0.00001 0.00000 0.00005 0.00005 2.11691 A14 2.11567 0.00004 0.00000 0.00040 0.00040 2.11607 A15 2.05024 -0.00005 0.00000 -0.00045 -0.00045 2.04979 A16 2.15859 -0.00003 0.00000 -0.00026 -0.00026 2.15833 A17 2.01097 0.00001 0.00000 0.00005 0.00005 2.01101 A18 2.11357 0.00003 0.00000 0.00021 0.00021 2.11378 A19 2.14604 -0.00002 0.00000 -0.00148 -0.00148 2.14456 A20 1.72786 -0.00002 0.00000 -0.00204 -0.00204 1.72582 A21 2.55104 -0.00001 0.00000 -0.00237 -0.00237 2.54867 A22 0.83251 0.00000 0.00000 -0.00004 -0.00004 0.83247 A23 2.13060 -0.00001 0.00000 -0.00008 -0.00008 2.13052 A24 2.05002 0.00001 0.00000 0.00008 0.00008 2.05010 A25 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A26 2.13036 0.00000 0.00000 0.00002 0.00002 2.13038 A27 2.07745 -0.00000 0.00000 -0.00002 -0.00002 2.07743 A28 2.07538 -0.00000 0.00000 -0.00001 -0.00001 2.07537 A29 2.63454 0.00016 0.00000 0.00135 0.00134 2.63588 A30 1.75989 0.00006 0.00000 0.00054 0.00054 1.76043 A31 2.72139 -0.00007 0.00000 -0.00051 -0.00051 2.72088 A32 2.08616 -0.00001 0.00000 0.00000 0.00000 2.08616 A33 2.10135 0.00001 0.00000 0.00003 0.00003 2.10138 A34 1.47743 -0.00001 0.00000 -0.00011 -0.00011 1.47732 A35 2.09388 -0.00000 0.00000 -0.00004 -0.00004 2.09384 A36 1.49119 -0.00001 0.00000 0.00024 0.00024 1.49142 A37 1.79866 0.00001 0.00000 0.00002 0.00002 1.79868 A38 2.00865 0.00001 0.00000 0.00010 0.00010 2.00874 A39 2.01619 -0.00001 0.00000 -0.00004 -0.00004 2.01615 A40 2.25804 -0.00000 0.00000 -0.00006 -0.00006 2.25798 A41 1.80501 -0.00007 0.00000 -0.00005 -0.00005 1.80496 D1 2.96421 -0.00001 0.00000 -0.00832 -0.00832 2.95589 D2 -0.19579 -0.00001 0.00000 -0.00914 -0.00914 -0.20494 D3 -1.22636 -0.00001 0.00000 -0.00822 -0.00822 -1.23458 D4 1.89682 -0.00000 0.00000 -0.00905 -0.00905 1.88777 D5 0.87266 -0.00001 0.00000 -0.00833 -0.00833 0.86433 D6 -2.28735 -0.00000 0.00000 -0.00915 -0.00915 -2.29650 D7 3.12040 0.00000 0.00000 -0.00083 -0.00083 3.11956 D8 -0.03131 0.00000 0.00000 -0.00081 -0.00081 -0.03212 D9 -0.00373 0.00000 0.00000 -0.00005 -0.00005 -0.00378 D10 3.12775 0.00000 0.00000 -0.00002 -0.00002 3.12772 D11 -3.11545 -0.00000 0.00000 0.00087 0.00087 -3.11458 D12 0.02313 -0.00000 0.00000 0.00085 0.00085 0.02399 D13 0.00863 -0.00000 0.00000 0.00008 0.00008 0.00871 D14 -3.13598 -0.00000 0.00000 0.00007 0.00007 -3.13591 D15 -0.00520 0.00000 0.00000 0.00004 0.00004 -0.00516 D16 3.10456 0.00000 0.00000 0.00004 0.00004 3.10460 D17 -3.13673 0.00000 0.00000 0.00002 0.00002 -3.13672 D18 -0.02697 0.00000 0.00000 0.00002 0.00002 -0.02696 D19 3.13919 -0.00000 0.00000 -0.00029 -0.00029 3.13889 D20 0.00890 -0.00000 0.00000 -0.00006 -0.00006 0.00884 D21 0.02827 -0.00001 0.00000 -0.00030 -0.00031 0.02797 D22 -3.10201 -0.00001 0.00000 -0.00007 -0.00007 -3.10208 D23 -2.84933 0.00002 0.00000 -0.00297 -0.00298 -2.85230 D24 0.26160 0.00002 0.00000 -0.00297 -0.00297 0.25864 D25 0.51525 -0.00000 0.00000 0.00275 0.00274 0.51799 D26 0.75975 0.00000 0.00000 0.00141 0.00141 0.76116 D27 0.91797 -0.00002 0.00000 0.00355 0.00355 0.92151 D28 -2.63829 0.00000 0.00000 0.00250 0.00250 -2.63579 D29 -2.39379 0.00000 0.00000 0.00116 0.00116 -2.39263 D30 -2.23557 -0.00002 0.00000 0.00330 0.00330 -2.23227 D31 -0.00412 0.00000 0.00000 0.00009 0.00009 -0.00403 D32 3.13178 0.00000 0.00000 -0.00012 -0.00012 3.13166 D33 -3.13472 0.00000 0.00000 0.00032 0.00032 -3.13440 D34 0.00117 0.00000 0.00000 0.00011 0.00011 0.00128 D35 -1.54774 0.00000 0.00000 -0.00302 -0.00302 -1.55076 D36 1.71952 -0.00001 0.00000 -0.00394 -0.00394 1.71558 D37 -0.00474 -0.00000 0.00000 -0.00011 -0.00011 -0.00484 D38 3.13986 -0.00000 0.00000 -0.00009 -0.00009 3.13977 D39 -3.14046 -0.00000 0.00000 0.00011 0.00011 -3.14035 D40 0.00414 -0.00000 0.00000 0.00012 0.00012 0.00426 D41 -0.34397 -0.00002 0.00000 0.00100 0.00100 -0.34297 D42 1.55485 -0.00000 0.00000 -0.00102 -0.00102 1.55382 D43 -1.56259 0.00000 0.00000 -0.00110 -0.00110 -1.56369 D44 -0.04338 -0.00001 0.00000 -0.00082 -0.00082 -0.04419 D45 3.12237 -0.00000 0.00000 -0.00089 -0.00089 3.12148 D46 3.03364 0.00001 0.00000 -0.00098 -0.00098 3.03265 D47 -0.08380 0.00001 0.00000 -0.00106 -0.00106 -0.08486 D48 -1.63926 -0.00000 0.00000 -0.00070 -0.00070 -1.63996 D49 1.52649 0.00000 0.00000 -0.00078 -0.00078 1.52571 D50 -0.78176 0.00002 0.00000 0.00209 0.00209 -0.77968 D51 2.33163 0.00002 0.00000 0.00218 0.00218 2.33381 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014606 0.001800 NO RMS Displacement 0.003349 0.001200 NO Predicted change in Energy=-2.893327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011110 0.079763 0.052130 2 6 0 0.025570 0.000618 1.559757 3 6 0 1.227839 0.002679 2.285850 4 6 0 1.270747 -0.043266 3.668854 5 6 0 0.071060 -0.090019 4.448898 6 8 0 0.057688 -0.136601 5.736553 7 6 0 -1.145234 -0.096786 3.696518 8 6 0 -1.153844 -0.055657 2.307692 9 1 0 -2.111498 -0.064825 1.785866 10 1 0 -2.077576 -0.141366 4.251971 11 1 0 2.216265 -0.074748 4.202362 12 1 0 2.170888 0.032478 1.739972 13 1 0 -0.991264 -0.122452 -0.340877 14 1 0 0.309216 1.068791 -0.326400 15 1 0 0.692537 -0.647751 -0.408048 16 6 0 1.607219 0.742346 6.957563 17 1 0 1.703847 1.470193 6.173564 18 1 0 0.779497 0.803845 7.636861 19 6 0 2.598620 -0.431282 7.057580 20 8 0 3.459924 -0.480545 6.144110 21 8 0 2.414944 -1.211574 8.018134 22 17 0 2.632790 2.449353 8.357419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509772 0.000000 3 C 2.544775 1.404517 0.000000 4 C 3.831776 2.449629 1.384432 0.000000 5 C 4.400454 2.890921 2.454691 1.431749 0.000000 6 O 5.688730 4.179173 3.646369 2.399084 1.288567 7 C 3.827515 2.438446 2.762491 2.416731 1.430207 8 C 2.542247 1.397709 2.382497 2.780567 2.467049 9 H 2.744488 2.149992 3.377235 3.871135 3.443245 10 H 4.695762 3.419269 3.848656 3.400135 2.158252 11 H 4.702235 3.433393 2.157777 1.086107 2.159379 12 H 2.741475 2.153110 1.090051 2.129923 3.429659 13 H 1.095491 2.159052 3.440897 4.604444 4.906275 14 H 1.100149 2.186101 2.967207 4.257143 4.919658 15 H 1.097899 2.176576 2.822533 4.161833 4.928207 16 C 7.118398 5.673455 4.745097 3.397942 3.057126 17 H 6.501585 5.124791 4.182643 2.958329 2.841607 18 H 7.657863 6.176146 5.429198 4.087053 3.385850 19 C 7.485500 6.085490 4.983650 3.660229 3.648321 20 O 7.022854 5.748269 4.483512 3.333257 3.809285 21 O 8.420404 6.992078 5.978521 4.646544 4.414875 22 Cl 9.025851 7.681283 6.695076 5.481875 5.318591 6 7 8 9 10 6 O 0.000000 7 C 2.368618 0.000000 8 C 3.637506 1.389462 0.000000 9 H 4.507600 2.141327 1.090637 0.000000 10 H 2.600647 1.086176 2.154263 2.467526 0.000000 11 H 2.648966 3.399417 3.866235 4.956721 4.294645 12 H 4.524031 3.852459 3.374005 4.283737 4.938604 13 H 6.167306 4.040412 2.654395 2.404429 4.719607 14 H 6.186731 4.433719 3.216111 3.406847 5.303088 15 H 6.198422 4.530831 3.336906 3.607724 5.444789 16 C 2.159735 4.349086 5.466404 6.420813 4.656059 17 H 2.341496 4.087596 5.043766 6.013737 4.537489 18 H 2.239780 4.476832 5.733811 6.583812 4.529213 19 C 2.878938 5.042327 6.064941 7.078875 5.460980 20 O 3.443778 5.229288 6.015437 7.085750 5.861667 21 O 3.452221 5.709114 6.832389 7.787482 5.959200 22 Cl 4.493021 6.517690 7.563918 8.486145 6.764176 11 12 13 14 15 11 H 0.000000 12 H 2.465141 0.000000 13 H 5.561614 3.788554 0.000000 14 H 5.045216 2.968108 1.763666 0.000000 15 H 4.889373 2.694851 1.765117 1.760715 0.000000 16 C 2.937637 5.295743 7.795334 7.405910 7.551241 17 H 2.556375 4.684217 7.227592 6.660004 6.987564 18 H 3.825181 6.107722 8.224228 7.981534 8.175283 19 C 2.902685 5.354903 8.229205 7.874945 7.708153 20 O 2.341312 4.617492 7.873777 7.361719 7.114574 21 O 3.986472 6.404884 9.091838 8.903112 8.618882 22 Cl 4.879454 7.060116 9.767717 9.094705 9.496844 16 17 18 19 20 16 C 0.000000 17 H 1.074129 0.000000 18 H 1.072544 1.854637 0.000000 19 C 1.539572 2.279849 2.273832 0.000000 20 O 2.364252 2.624891 3.326056 1.256463 0.000000 21 O 2.365382 3.331662 2.623350 1.251102 2.266794 22 Cl 2.434187 2.567277 2.581007 3.160507 3.763933 21 22 21 O 0.000000 22 Cl 3.683064 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.959819 0.441872 -0.952847 2 6 0 3.599171 0.120754 -0.382819 3 6 0 2.464676 0.880373 -0.712315 4 6 0 1.200846 0.593895 -0.225166 5 6 0 0.975681 -0.515352 0.651633 6 8 0 -0.179346 -0.821721 1.133771 7 6 0 2.140247 -1.276712 0.982702 8 6 0 3.396483 -0.959152 0.481074 9 1 0 4.250014 -1.574096 0.768856 10 1 0 2.012484 -2.121377 1.653519 11 1 0 0.347506 1.219491 -0.470255 12 1 0 2.581694 1.739431 -1.373024 13 1 0 5.742669 -0.130715 -0.443544 14 1 0 5.039507 0.208504 -2.025003 15 1 0 5.214070 1.504577 -0.846087 16 6 0 -2.028848 -0.411884 0.096547 17 1 0 -1.463461 -0.553334 -0.805718 18 1 0 -2.325886 -1.265791 0.673575 19 6 0 -2.339530 1.007022 0.606905 20 8 0 -1.845326 1.938929 -0.075746 21 8 0 -3.022775 1.065822 1.653315 22 17 0 -3.954723 -0.927990 -1.299842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3395441 0.2656477 0.2615057 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.3421221651 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003495 0.000153 -0.000172 Ang= 0.40 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45905959 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001777 -0.000003060 0.000001357 2 6 0.000002834 0.000001218 -0.000000292 3 6 0.000002330 -0.000016689 0.000004272 4 6 0.000047002 -0.000032201 -0.000094059 5 6 0.000017738 -0.000007238 0.000018580 6 8 -0.000069595 0.000022925 -0.000030705 7 6 -0.000002371 -0.000004325 -0.000003678 8 6 -0.000001023 0.000004879 0.000000568 9 1 -0.000000454 0.000002239 -0.000001091 10 1 -0.000001235 0.000004837 -0.000000218 11 1 -0.000068130 0.000059409 0.000137575 12 1 -0.000000094 -0.000001247 -0.000000001 13 1 0.000000435 -0.000004906 -0.000002755 14 1 -0.000003624 0.000001519 -0.000001452 15 1 0.000003139 0.000002498 0.000002921 16 6 0.000072632 -0.000014547 0.000021973 17 1 -0.000017161 -0.000003221 -0.000000638 18 1 0.000014013 -0.000002095 0.000003123 19 6 -0.000004087 0.000019558 -0.000008160 20 8 0.000033088 -0.000026790 -0.000038413 21 8 -0.000008695 -0.000003573 0.000000372 22 17 -0.000014967 0.000000809 -0.000009278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137575 RMS 0.000029478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109963 RMS 0.000015772 Search for a saddle point. Step number 24 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 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 --- -0.00491 0.00049 0.00258 0.00946 0.01466 Eigenvalues --- 0.01626 0.01909 0.01962 0.02062 0.02096 Eigenvalues --- 0.02125 0.02170 0.02179 0.02337 0.02503 Eigenvalues --- 0.02674 0.03931 0.04506 0.04926 0.05766 Eigenvalues --- 0.06859 0.07051 0.10939 0.13261 0.15086 Eigenvalues --- 0.15978 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.18186 0.19028 0.20405 0.22115 Eigenvalues --- 0.22844 0.22934 0.24041 0.24962 0.25052 Eigenvalues --- 0.28074 0.31392 0.33504 0.33614 0.33875 Eigenvalues --- 0.34085 0.34168 0.34696 0.34779 0.34867 Eigenvalues --- 0.35223 0.37505 0.38935 0.43382 0.44157 Eigenvalues --- 0.46209 0.48016 0.69956 0.79402 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.49381 0.48129 -0.32844 0.25841 0.25189 D24 R15 R14 D23 D43 1 0.18761 -0.18460 -0.16586 0.15407 0.12611 RFO step: Lambda0=2.280923734D-08 Lambda=-3.65060647D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210688 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85306 -0.00000 0.00000 -0.00000 -0.00000 2.85305 R2 2.07018 0.00000 0.00000 0.00002 0.00002 2.07020 R3 2.07898 0.00000 0.00000 0.00006 0.00006 2.07904 R4 2.07473 -0.00000 0.00000 -0.00008 -0.00008 2.07465 R5 2.65415 0.00000 0.00000 -0.00000 -0.00000 2.65415 R6 2.64129 0.00000 0.00000 0.00001 0.00001 2.64130 R7 2.61620 -0.00001 0.00000 -0.00002 -0.00002 2.61618 R8 2.05990 -0.00000 0.00000 -0.00001 -0.00001 2.05989 R9 2.70561 -0.00001 0.00000 -0.00006 -0.00006 2.70555 R10 2.05244 -0.00000 0.00000 -0.00000 -0.00000 2.05244 R11 2.43504 -0.00001 0.00000 0.00006 0.00006 2.43510 R12 2.70270 0.00000 0.00000 -0.00004 -0.00004 2.70266 R13 4.08131 0.00005 0.00000 -0.00049 -0.00049 4.08082 R14 4.42479 -0.00001 0.00000 -0.00053 -0.00053 4.42426 R15 4.23257 0.00000 0.00000 -0.00005 -0.00005 4.23252 R16 2.62570 0.00000 0.00000 0.00001 0.00001 2.62571 R17 2.05257 0.00000 0.00000 0.00000 0.00000 2.05258 R18 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R19 4.42444 -0.00003 0.00000 -0.00202 -0.00202 4.42242 R20 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 R21 2.02681 0.00000 0.00000 -0.00002 -0.00002 2.02680 R22 2.90937 -0.00000 0.00000 0.00001 0.00001 2.90938 R23 4.59995 -0.00001 0.00000 0.00069 0.00069 4.60063 R24 2.37437 0.00000 0.00000 0.00003 0.00003 2.37440 R25 2.36424 0.00000 0.00000 0.00001 0.00001 2.36425 A1 1.93620 0.00000 0.00000 0.00013 0.00013 1.93633 A2 1.96938 0.00000 0.00000 0.00012 0.00012 1.96950 A3 1.95829 -0.00000 0.00000 -0.00027 -0.00027 1.95802 A4 1.86549 -0.00000 0.00000 -0.00007 -0.00007 1.86542 A5 1.87049 0.00000 0.00000 0.00007 0.00007 1.87056 A6 1.85805 0.00000 0.00000 0.00002 0.00002 1.85807 A7 2.12276 0.00000 0.00000 -0.00000 -0.00000 2.12275 A8 2.12749 -0.00000 0.00000 -0.00005 -0.00005 2.12744 A9 2.03279 0.00000 0.00000 0.00005 0.00005 2.03283 A10 2.14470 -0.00001 0.00000 -0.00007 -0.00007 2.14463 A11 2.07341 0.00000 0.00000 0.00001 0.00001 2.07342 A12 2.06503 0.00000 0.00000 0.00006 0.00006 2.06509 A13 2.11691 0.00001 0.00000 0.00002 0.00002 2.11694 A14 2.11607 0.00003 0.00000 0.00035 0.00035 2.11642 A15 2.04979 -0.00004 0.00000 -0.00037 -0.00037 2.04942 A16 2.15833 -0.00002 0.00000 -0.00018 -0.00018 2.15815 A17 2.01101 0.00000 0.00000 0.00007 0.00007 2.01108 A18 2.11378 0.00002 0.00000 0.00011 0.00011 2.11390 A19 2.14456 -0.00001 0.00000 -0.00110 -0.00110 2.14346 A20 1.72582 -0.00001 0.00000 -0.00139 -0.00139 1.72443 A21 2.54867 -0.00000 0.00000 -0.00145 -0.00145 2.54722 A22 0.83247 -0.00000 0.00000 0.00005 0.00005 0.83253 A23 2.13052 -0.00001 0.00000 -0.00007 -0.00007 2.13045 A24 2.05010 0.00000 0.00000 0.00006 0.00006 2.05016 A25 2.10255 0.00000 0.00000 0.00001 0.00001 2.10256 A26 2.13038 0.00000 0.00000 0.00000 0.00000 2.13038 A27 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A28 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A29 2.63588 0.00011 0.00000 0.00116 0.00116 2.63704 A30 1.76043 0.00004 0.00000 0.00022 0.00022 1.76064 A31 2.72088 -0.00005 0.00000 -0.00019 -0.00019 2.72069 A32 2.08616 -0.00001 0.00000 -0.00002 -0.00002 2.08614 A33 2.10138 0.00001 0.00000 0.00013 0.00013 2.10151 A34 1.47732 -0.00000 0.00000 -0.00020 -0.00020 1.47711 A35 2.09384 -0.00000 0.00000 -0.00008 -0.00008 2.09376 A36 1.49142 -0.00001 0.00000 -0.00017 -0.00017 1.49125 A37 1.79868 0.00001 0.00000 -0.00001 -0.00001 1.79867 A38 2.00874 0.00000 0.00000 0.00011 0.00011 2.00885 A39 2.01615 -0.00001 0.00000 -0.00007 -0.00007 2.01608 A40 2.25798 0.00000 0.00000 -0.00004 -0.00004 2.25794 A41 1.80496 -0.00005 0.00000 -0.00036 -0.00036 1.80460 D1 2.95589 -0.00001 0.00000 -0.00591 -0.00591 2.94999 D2 -0.20494 -0.00001 0.00000 -0.00659 -0.00659 -0.21153 D3 -1.23458 -0.00000 0.00000 -0.00582 -0.00582 -1.24040 D4 1.88777 -0.00000 0.00000 -0.00651 -0.00651 1.88126 D5 0.86433 -0.00000 0.00000 -0.00591 -0.00591 0.85842 D6 -2.29650 -0.00000 0.00000 -0.00659 -0.00659 -2.30310 D7 3.11956 0.00000 0.00000 -0.00055 -0.00055 3.11901 D8 -0.03212 0.00000 0.00000 -0.00050 -0.00050 -0.03262 D9 -0.00378 0.00000 0.00000 0.00011 0.00011 -0.00368 D10 3.12772 0.00000 0.00000 0.00015 0.00015 3.12787 D11 -3.11458 -0.00000 0.00000 0.00056 0.00056 -3.11402 D12 0.02399 -0.00000 0.00000 0.00059 0.00059 0.02458 D13 0.00871 -0.00000 0.00000 -0.00009 -0.00009 0.00861 D14 -3.13591 -0.00000 0.00000 -0.00006 -0.00006 -3.13597 D15 -0.00516 0.00000 0.00000 0.00010 0.00010 -0.00506 D16 3.10460 0.00000 0.00000 0.00034 0.00034 3.10493 D17 -3.13672 0.00000 0.00000 0.00006 0.00006 -3.13666 D18 -0.02696 0.00000 0.00000 0.00029 0.00029 -0.02666 D19 3.13889 -0.00000 0.00000 -0.00051 -0.00051 3.13838 D20 0.00884 -0.00000 0.00000 -0.00031 -0.00031 0.00853 D21 0.02797 -0.00001 0.00000 -0.00075 -0.00075 0.02722 D22 -3.10208 -0.00001 0.00000 -0.00054 -0.00055 -3.10263 D23 -2.85230 0.00002 0.00000 -0.00065 -0.00065 -2.85295 D24 0.25864 0.00002 0.00000 -0.00042 -0.00042 0.25822 D25 0.51799 -0.00000 0.00000 0.00171 0.00170 0.51970 D26 0.76116 0.00000 0.00000 0.00113 0.00113 0.76229 D27 0.92151 -0.00002 0.00000 0.00193 0.00193 0.92344 D28 -2.63579 -0.00000 0.00000 0.00149 0.00149 -2.63430 D29 -2.39263 0.00000 0.00000 0.00092 0.00092 -2.39171 D30 -2.23227 -0.00002 0.00000 0.00172 0.00172 -2.23056 D31 -0.00403 0.00000 0.00000 0.00032 0.00032 -0.00371 D32 3.13166 0.00000 0.00000 0.00006 0.00006 3.13172 D33 -3.13440 0.00000 0.00000 0.00052 0.00052 -3.13388 D34 0.00128 0.00000 0.00000 0.00026 0.00026 0.00154 D35 -1.55076 0.00001 0.00000 -0.00147 -0.00147 -1.55223 D36 1.71558 -0.00000 0.00000 -0.00180 -0.00180 1.71379 D37 -0.00484 -0.00000 0.00000 -0.00013 -0.00013 -0.00497 D38 3.13977 -0.00000 0.00000 -0.00016 -0.00016 3.13961 D39 -3.14035 -0.00000 0.00000 0.00014 0.00014 -3.14022 D40 0.00426 -0.00000 0.00000 0.00011 0.00011 0.00437 D41 -0.34297 -0.00001 0.00000 -0.00012 -0.00012 -0.34309 D42 1.55382 0.00000 0.00000 -0.00011 -0.00012 1.55371 D43 -1.56369 0.00000 0.00000 -0.00010 -0.00010 -1.56380 D44 -0.04419 0.00001 0.00000 -0.00021 -0.00021 -0.04441 D45 3.12148 0.00001 0.00000 -0.00020 -0.00020 3.12127 D46 3.03265 -0.00000 0.00000 0.00023 0.00023 3.03288 D47 -0.08486 0.00000 0.00000 0.00024 0.00024 -0.08462 D48 -1.63996 -0.00000 0.00000 -0.00000 -0.00000 -1.63996 D49 1.52571 0.00000 0.00000 0.00001 0.00001 1.52572 D50 -0.77968 0.00001 0.00000 0.00090 0.00090 -0.77878 D51 2.33381 0.00000 0.00000 0.00089 0.00089 2.33469 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009160 0.001800 NO RMS Displacement 0.002107 0.001200 NO Predicted change in Energy=-1.710970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011471 0.080629 0.052623 2 6 0 0.025715 0.000509 1.560199 3 6 0 1.227899 0.001569 2.286434 4 6 0 1.270514 -0.044649 3.669428 5 6 0 0.070695 -0.090792 4.449247 6 8 0 0.057323 -0.138139 5.736909 7 6 0 -1.145520 -0.096270 3.696766 8 6 0 -1.153871 -0.054906 2.307942 9 1 0 -2.111447 -0.063219 1.785957 10 1 0 -2.077982 -0.140293 4.252064 11 1 0 2.215725 -0.076609 4.203450 12 1 0 2.171035 0.030819 1.740685 13 1 0 -0.989578 -0.126759 -0.341097 14 1 0 0.304412 1.071493 -0.325226 15 1 0 0.697102 -0.642904 -0.407481 16 6 0 1.607047 0.741966 6.956376 17 1 0 1.703292 1.469063 6.171635 18 1 0 0.779695 0.804175 7.636045 19 6 0 2.598695 -0.431371 7.057470 20 8 0 3.459763 -0.481691 6.143816 21 8 0 2.415406 -1.210506 8.019043 22 17 0 2.632950 2.451080 8.354046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509771 0.000000 3 C 2.544771 1.404516 0.000000 4 C 3.831731 2.449574 1.384423 0.000000 5 C 4.400364 2.890841 2.454672 1.431716 0.000000 6 O 5.688679 4.179130 3.646306 2.398968 1.288601 7 C 3.827493 2.438457 2.762558 2.416739 1.430188 8 C 2.542215 1.397717 2.382536 2.780538 2.466990 9 H 2.744435 2.149997 3.377263 3.871106 3.443199 10 H 4.695735 3.419284 3.848724 3.400152 2.158274 11 H 4.702428 3.433492 2.157976 1.086106 2.159114 12 H 2.741487 2.153112 1.090047 2.129950 3.429654 13 H 1.095501 2.159153 3.440580 4.604244 4.906411 14 H 1.100180 2.186208 2.969568 4.258684 4.919464 15 H 1.097855 2.176351 2.820331 4.160276 4.927984 16 C 7.116533 5.671781 4.743448 3.396475 3.056069 17 H 6.498640 5.122134 4.180230 2.956292 2.839919 18 H 7.656499 6.174971 5.428020 4.086007 3.385162 19 C 7.484902 6.084960 4.982901 3.659569 3.648233 20 O 7.022076 5.747586 4.482650 3.332628 3.809218 21 O 8.420795 6.992414 5.978471 4.646413 4.415300 22 Cl 9.022462 7.678498 6.692547 5.480013 5.317303 6 7 8 9 10 6 O 0.000000 7 C 2.368706 0.000000 8 C 3.637545 1.389465 0.000000 9 H 4.507681 2.141330 1.090637 0.000000 10 H 2.600826 1.086177 2.154271 2.467537 0.000000 11 H 2.648393 3.399277 3.866212 4.956699 4.294455 12 H 4.523951 3.852524 3.374037 4.283753 4.938669 13 H 6.167518 4.040987 2.655100 2.405615 4.720374 14 H 6.186577 4.431973 3.213866 3.403092 5.300548 15 H 6.198196 4.531987 3.338467 3.610423 5.446565 16 C 2.159475 4.347910 5.464944 6.419404 4.655226 17 H 2.341218 4.085459 5.041229 6.011180 4.535727 18 H 2.239753 4.476067 5.732834 6.582902 4.528760 19 C 2.878965 5.042397 6.064775 7.078829 5.461349 20 O 3.443864 5.229267 6.015122 7.085508 5.861902 21 O 3.452342 5.709974 6.833142 7.788455 5.960372 22 Cl 4.493030 6.515833 7.561439 8.483560 6.762718 11 12 13 14 15 11 H 0.000000 12 H 2.465512 0.000000 13 H 5.561419 3.787891 0.000000 14 H 5.047788 2.972419 1.763652 0.000000 15 H 4.887493 2.690910 1.765135 1.760719 0.000000 16 C 2.935840 5.294076 7.794244 7.404537 7.547996 17 H 2.554495 4.681949 7.225917 6.657637 6.982664 18 H 3.823699 6.106486 8.223853 7.979924 8.173076 19 C 2.901371 5.353944 8.228443 7.875693 7.706250 20 O 2.340244 4.616389 7.872528 7.363228 7.111805 21 O 3.985517 6.404560 9.091775 8.904530 8.618646 22 Cl 4.877575 7.057448 9.765934 9.091486 9.491291 16 17 18 19 20 16 C 0.000000 17 H 1.074128 0.000000 18 H 1.072535 1.854617 0.000000 19 C 1.539579 2.279934 2.273781 0.000000 20 O 2.364349 2.625148 3.326103 1.256477 0.000000 21 O 2.365344 3.331683 2.623200 1.251107 2.266788 22 Cl 2.434549 2.567399 2.581158 3.160824 3.764291 21 22 21 O 0.000000 22 Cl 3.683309 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.958616 0.438438 -0.955589 2 6 0 3.598342 0.119709 -0.383334 3 6 0 2.463783 0.878449 -0.714627 4 6 0 1.200204 0.593589 -0.225906 5 6 0 0.975422 -0.512801 0.654540 6 8 0 -0.179408 -0.817054 1.138574 7 6 0 2.139977 -1.273453 0.987194 8 6 0 3.395983 -0.957569 0.483924 9 1 0 4.249596 -1.571736 0.773113 10 1 0 2.012485 -2.115999 1.660724 11 1 0 0.346499 1.218086 -0.472516 12 1 0 2.580565 1.735400 -1.378102 13 1 0 5.742465 -0.127999 -0.440951 14 1 0 5.039360 0.195826 -2.025643 15 1 0 5.210453 1.502556 -0.858033 16 6 0 -2.027923 -0.411399 0.098493 17 1 0 -1.461694 -0.555840 -0.802769 18 1 0 -2.325394 -1.263389 0.678109 19 6 0 -2.339807 1.009125 0.603610 20 8 0 -1.845363 1.938997 -0.081664 21 8 0 -3.024182 1.071144 1.649101 22 17 0 -3.952370 -0.933302 -1.298344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3385084 0.2657605 0.2616127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.3780848007 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001736 0.000057 -0.000066 Ang= 0.20 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45905963 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000624 -0.000002135 0.000000481 2 6 0.000002859 0.000001690 -0.000000323 3 6 0.000000031 -0.000012430 0.000002354 4 6 0.000028564 -0.000012694 -0.000061786 5 6 0.000020403 -0.000022626 0.000004672 6 8 -0.000062671 0.000046539 -0.000020034 7 6 -0.000001373 -0.000013826 -0.000001776 8 6 -0.000000534 0.000003891 0.000000484 9 1 -0.000000220 0.000001840 -0.000000211 10 1 -0.000001128 0.000003904 -0.000000154 11 1 -0.000039387 0.000040915 0.000098742 12 1 -0.000000187 -0.000001866 0.000000303 13 1 0.000000524 -0.000004002 -0.000002810 14 1 -0.000003636 0.000000418 0.000000586 15 1 0.000003069 0.000001638 0.000001335 16 6 0.000044969 -0.000037096 0.000002102 17 1 -0.000006641 0.000002387 0.000004673 18 1 0.000016370 0.000004069 0.000012776 19 6 0.000000274 0.000011250 -0.000005647 20 8 0.000017591 -0.000017605 -0.000028885 21 8 -0.000008746 -0.000002812 -0.000004220 22 17 -0.000009507 0.000008549 -0.000002662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098742 RMS 0.000021842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069593 RMS 0.000010867 Search for a saddle point. Step number 25 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 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 0 Eigenvalues --- -0.00491 0.00054 0.00272 0.00940 0.01466 Eigenvalues --- 0.01626 0.01910 0.01963 0.02062 0.02096 Eigenvalues --- 0.02128 0.02170 0.02180 0.02336 0.02496 Eigenvalues --- 0.02640 0.03930 0.04502 0.04917 0.05764 Eigenvalues --- 0.06858 0.07051 0.10937 0.13228 0.15085 Eigenvalues --- 0.15962 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.17376 0.19027 0.20316 0.22107 Eigenvalues --- 0.22807 0.22931 0.24037 0.24961 0.25052 Eigenvalues --- 0.28071 0.31392 0.33503 0.33614 0.33875 Eigenvalues --- 0.34078 0.34168 0.34696 0.34779 0.34865 Eigenvalues --- 0.35223 0.37504 0.38935 0.43381 0.44155 Eigenvalues --- 0.46206 0.48016 0.69953 0.79400 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.49066 -0.48084 0.33289 -0.25921 -0.25265 D24 R15 R14 D23 D43 1 -0.18649 0.18159 0.16550 -0.15293 -0.12611 RFO step: Lambda0=2.259951866D-09 Lambda=-3.14564637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236003 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85305 0.00000 0.00000 -0.00000 -0.00000 2.85305 R2 2.07020 0.00000 0.00000 0.00002 0.00002 2.07022 R3 2.07904 -0.00000 0.00000 0.00005 0.00005 2.07909 R4 2.07465 -0.00000 0.00000 -0.00007 -0.00007 2.07457 R5 2.65415 0.00000 0.00000 -0.00001 -0.00001 2.65414 R6 2.64130 0.00000 0.00000 0.00002 0.00002 2.64132 R7 2.61618 -0.00000 0.00000 0.00001 0.00001 2.61619 R8 2.05989 -0.00000 0.00000 -0.00000 -0.00000 2.05989 R9 2.70555 -0.00001 0.00000 -0.00000 -0.00000 2.70555 R10 2.05244 0.00000 0.00000 0.00003 0.00003 2.05247 R11 2.43510 -0.00000 0.00000 0.00001 0.00001 2.43511 R12 2.70266 0.00000 0.00000 0.00003 0.00003 2.70270 R13 4.08082 0.00003 0.00000 0.00141 0.00141 4.08223 R14 4.42426 -0.00000 0.00000 0.00039 0.00039 4.42465 R15 4.23252 0.00001 0.00000 0.00114 0.00114 4.23366 R16 2.62571 0.00000 0.00000 -0.00002 -0.00002 2.62569 R17 2.05258 0.00000 0.00000 0.00001 0.00001 2.05258 R18 2.06100 0.00000 0.00000 0.00000 0.00000 2.06101 R19 4.42242 -0.00003 0.00000 -0.00141 -0.00141 4.42101 R20 2.02981 -0.00000 0.00000 -0.00000 -0.00000 2.02981 R21 2.02680 0.00001 0.00000 0.00001 0.00001 2.02681 R22 2.90938 -0.00000 0.00000 -0.00003 -0.00003 2.90935 R23 4.60063 0.00000 0.00000 -0.00061 -0.00061 4.60002 R24 2.37440 -0.00000 0.00000 -0.00001 -0.00001 2.37439 R25 2.36425 -0.00000 0.00000 0.00001 0.00001 2.36426 A1 1.93633 0.00000 0.00000 0.00014 0.00014 1.93647 A2 1.96950 -0.00000 0.00000 0.00010 0.00010 1.96960 A3 1.95802 -0.00000 0.00000 -0.00024 -0.00024 1.95778 A4 1.86542 -0.00000 0.00000 -0.00008 -0.00008 1.86533 A5 1.87056 -0.00000 0.00000 0.00006 0.00006 1.87062 A6 1.85807 0.00000 0.00000 0.00002 0.00002 1.85809 A7 2.12275 0.00000 0.00000 0.00001 0.00001 2.12277 A8 2.12744 -0.00000 0.00000 -0.00004 -0.00004 2.12740 A9 2.03283 0.00000 0.00000 0.00002 0.00002 2.03285 A10 2.14463 -0.00000 0.00000 -0.00001 -0.00001 2.14462 A11 2.07342 0.00000 0.00000 -0.00001 -0.00001 2.07341 A12 2.06509 0.00000 0.00000 0.00002 0.00002 2.06511 A13 2.11694 0.00000 0.00000 0.00000 0.00000 2.11694 A14 2.11642 0.00002 0.00000 0.00015 0.00015 2.11657 A15 2.04942 -0.00002 0.00000 -0.00015 -0.00015 2.04927 A16 2.15815 -0.00002 0.00000 -0.00007 -0.00007 2.15808 A17 2.01108 0.00000 0.00000 0.00001 0.00001 2.01109 A18 2.11390 0.00001 0.00000 0.00006 0.00006 2.11395 A19 2.14346 -0.00000 0.00000 -0.00120 -0.00120 2.14226 A20 1.72443 0.00000 0.00000 -0.00134 -0.00134 1.72309 A21 2.54722 0.00000 0.00000 -0.00157 -0.00157 2.54564 A22 0.83253 -0.00000 0.00000 -0.00017 -0.00017 0.83235 A23 2.13045 -0.00000 0.00000 -0.00001 -0.00001 2.13044 A24 2.05016 0.00000 0.00000 0.00001 0.00001 2.05017 A25 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10256 A26 2.13038 0.00000 0.00000 -0.00001 -0.00001 2.13038 A27 2.07743 -0.00000 0.00000 0.00001 0.00001 2.07743 A28 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A29 2.63704 0.00007 0.00000 0.00075 0.00075 2.63779 A30 1.76064 0.00002 0.00000 0.00030 0.00030 1.76094 A31 2.72069 -0.00004 0.00000 -0.00043 -0.00043 2.72026 A32 2.08614 -0.00001 0.00000 -0.00010 -0.00010 2.08603 A33 2.10151 0.00001 0.00000 0.00010 0.00010 2.10161 A34 1.47711 -0.00001 0.00000 -0.00005 -0.00005 1.47706 A35 2.09376 0.00000 0.00000 -0.00001 -0.00001 2.09375 A36 1.49125 -0.00001 0.00000 0.00008 0.00008 1.49133 A37 1.79867 0.00002 0.00000 0.00017 0.00017 1.79884 A38 2.00885 0.00000 0.00000 0.00003 0.00003 2.00889 A39 2.01608 -0.00000 0.00000 -0.00004 -0.00004 2.01605 A40 2.25794 0.00000 0.00000 0.00000 0.00000 2.25794 A41 1.80460 -0.00003 0.00000 0.00005 0.00005 1.80465 D1 2.94999 -0.00000 0.00000 -0.00637 -0.00637 2.94362 D2 -0.21153 -0.00000 0.00000 -0.00696 -0.00696 -0.21850 D3 -1.24040 -0.00000 0.00000 -0.00630 -0.00630 -1.24671 D4 1.88126 -0.00000 0.00000 -0.00690 -0.00690 1.87436 D5 0.85842 -0.00000 0.00000 -0.00638 -0.00638 0.85204 D6 -2.30310 -0.00000 0.00000 -0.00698 -0.00698 -2.31008 D7 3.11901 0.00000 0.00000 -0.00060 -0.00060 3.11842 D8 -0.03262 0.00000 0.00000 -0.00062 -0.00062 -0.03324 D9 -0.00368 0.00000 0.00000 -0.00003 -0.00003 -0.00371 D10 3.12787 -0.00000 0.00000 -0.00005 -0.00005 3.12782 D11 -3.11402 -0.00000 0.00000 0.00060 0.00060 -3.11343 D12 0.02458 -0.00000 0.00000 0.00062 0.00062 0.02520 D13 0.00861 -0.00000 0.00000 0.00003 0.00003 0.00864 D14 -3.13597 -0.00000 0.00000 0.00005 0.00005 -3.13592 D15 -0.00506 -0.00000 0.00000 0.00003 0.00003 -0.00503 D16 3.10493 -0.00000 0.00000 -0.00006 -0.00006 3.10487 D17 -3.13666 0.00000 0.00000 0.00006 0.00006 -3.13660 D18 -0.02666 0.00000 0.00000 -0.00004 -0.00004 -0.02670 D19 3.13838 0.00000 0.00000 -0.00017 -0.00017 3.13821 D20 0.00853 -0.00000 0.00000 -0.00003 -0.00003 0.00851 D21 0.02722 0.00000 0.00000 -0.00009 -0.00009 0.02713 D22 -3.10263 -0.00000 0.00000 0.00006 0.00006 -3.10257 D23 -2.85295 0.00002 0.00000 0.00038 0.00038 -2.85258 D24 0.25822 0.00002 0.00000 0.00029 0.00029 0.25851 D25 0.51970 -0.00001 0.00000 0.00054 0.00054 0.52024 D26 0.76229 -0.00000 0.00000 -0.00000 -0.00000 0.76229 D27 0.92344 -0.00002 0.00000 0.00032 0.00032 0.92377 D28 -2.63430 -0.00001 0.00000 0.00039 0.00039 -2.63392 D29 -2.39171 -0.00000 0.00000 -0.00015 -0.00015 -2.39187 D30 -2.23056 -0.00002 0.00000 0.00017 0.00017 -2.23039 D31 -0.00371 0.00000 0.00000 0.00003 0.00003 -0.00368 D32 3.13172 0.00000 0.00000 -0.00011 -0.00011 3.13161 D33 -3.13388 0.00000 0.00000 0.00017 0.00017 -3.13371 D34 0.00154 0.00000 0.00000 0.00003 0.00003 0.00158 D35 -1.55223 0.00001 0.00000 -0.00115 -0.00115 -1.55338 D36 1.71379 0.00000 0.00000 -0.00196 -0.00196 1.71182 D37 -0.00497 -0.00000 0.00000 -0.00003 -0.00003 -0.00500 D38 3.13961 -0.00000 0.00000 -0.00006 -0.00006 3.13956 D39 -3.14022 -0.00000 0.00000 0.00011 0.00011 -3.14011 D40 0.00437 -0.00000 0.00000 0.00008 0.00008 0.00445 D41 -0.34309 -0.00001 0.00000 -0.00182 -0.00182 -0.34491 D42 1.55371 0.00000 0.00000 -0.00065 -0.00065 1.55306 D43 -1.56380 0.00000 0.00000 -0.00067 -0.00067 -1.56447 D44 -0.04441 0.00000 0.00000 -0.00030 -0.00030 -0.04470 D45 3.12127 0.00000 0.00000 -0.00032 -0.00032 3.12095 D46 3.03288 0.00000 0.00000 -0.00055 -0.00055 3.03233 D47 -0.08462 0.00001 0.00000 -0.00058 -0.00058 -0.08520 D48 -1.63996 0.00000 0.00000 -0.00036 -0.00036 -1.64032 D49 1.52572 0.00000 0.00000 -0.00039 -0.00039 1.52533 D50 -0.77878 0.00000 0.00000 0.00167 0.00167 -0.77710 D51 2.33469 -0.00000 0.00000 0.00170 0.00170 2.33639 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.010505 0.001800 NO RMS Displacement 0.002360 0.001200 NO Predicted change in Energy=-1.561506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011922 0.081625 0.053001 2 6 0 0.025777 0.000481 1.560526 3 6 0 1.227766 0.000873 2.287072 4 6 0 1.269983 -0.045595 3.670074 5 6 0 0.069935 -0.091359 4.449558 6 8 0 0.056278 -0.139101 5.737205 7 6 0 -1.146098 -0.096159 3.696746 8 6 0 -1.154051 -0.054559 2.307936 9 1 0 -2.111488 -0.062402 1.785685 10 1 0 -2.078732 -0.139983 4.251779 11 1 0 2.214968 -0.078136 4.204495 12 1 0 2.171052 0.029763 1.741567 13 1 0 -0.987547 -0.131668 -0.341611 14 1 0 0.298978 1.074541 -0.324058 15 1 0 0.702362 -0.637345 -0.406976 16 6 0 1.607479 0.741765 6.955569 17 1 0 1.703506 1.467703 6.169730 18 1 0 0.780367 0.805163 7.635428 19 6 0 2.598730 -0.431778 7.057908 20 8 0 3.459115 -0.484012 6.143723 21 8 0 2.415830 -1.209182 8.020964 22 17 0 2.634211 2.452561 8.350007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509771 0.000000 3 C 2.544773 1.404509 0.000000 4 C 3.831725 2.449564 1.384426 0.000000 5 C 4.400341 2.890829 2.454675 1.431714 0.000000 6 O 5.688661 4.179122 3.646285 2.398928 1.288604 7 C 3.827466 2.438456 2.762576 2.416757 1.430205 8 C 2.542197 1.397728 2.382553 2.780547 2.466991 9 H 2.744414 2.150013 3.377279 3.871117 3.443205 10 H 4.695708 3.419288 3.848746 3.400174 2.158298 11 H 4.702535 3.433557 2.158083 1.086123 2.159028 12 H 2.741494 2.153099 1.090045 2.129963 3.429662 13 H 1.095514 2.159262 3.440226 4.604070 4.906648 14 H 1.100208 2.186298 2.972105 4.260357 4.919268 15 H 1.097817 2.176155 2.818025 4.158689 4.927879 16 C 7.115267 5.670782 4.742147 3.395337 3.055851 17 H 6.495925 5.119792 4.177672 2.954029 2.838700 18 H 7.655534 6.174249 5.426965 4.085039 3.385001 19 C 7.484910 6.085075 4.982730 3.659525 3.648860 20 O 7.021394 5.747020 4.481940 3.332184 3.809320 21 O 8.422196 6.993775 5.979401 4.647272 4.416751 22 Cl 9.018761 7.675524 6.689397 5.477561 5.316065 6 7 8 9 10 6 O 0.000000 7 C 2.368761 0.000000 8 C 3.637573 1.389456 0.000000 9 H 4.507727 2.141324 1.090639 0.000000 10 H 2.600916 1.086180 2.154265 2.467531 0.000000 11 H 2.648180 3.399250 3.866236 4.956724 4.294406 12 H 4.523926 3.852540 3.374047 4.283759 4.938688 13 H 6.167790 4.041624 2.655892 2.406955 4.721226 14 H 6.186335 4.430084 3.211471 3.399118 5.297816 15 H 6.198115 4.533235 3.340157 3.613319 5.448472 16 C 2.160222 4.347900 5.464492 6.419120 4.655761 17 H 2.341421 4.084306 5.039480 6.009596 4.535252 18 H 2.240354 4.476256 5.732649 6.582931 4.529551 19 C 2.879926 5.043193 6.065303 7.079472 5.462432 20 O 3.444346 5.229352 6.014898 7.085328 5.862215 21 O 3.453709 5.711831 6.834902 7.790405 5.962468 22 Cl 4.493238 6.514565 7.559313 8.481569 6.762292 11 12 13 14 15 11 H 0.000000 12 H 2.465681 0.000000 13 H 5.561120 3.787141 0.000000 14 H 5.050493 2.977084 1.763631 0.000000 15 H 4.885321 2.686694 1.765155 1.760723 0.000000 16 C 2.934226 5.292482 7.793964 7.403775 7.545081 17 H 2.552128 4.679198 7.224770 6.655566 6.977576 18 H 3.822250 6.105149 8.224130 7.978578 8.171118 19 C 2.900741 5.353448 8.228264 7.877263 7.704736 20 O 2.339496 4.615414 7.871246 7.365307 7.108787 21 O 3.985604 6.405132 9.092671 8.907066 8.619347 22 Cl 4.874983 7.053789 9.764199 9.087995 9.484952 16 17 18 19 20 16 C 0.000000 17 H 1.074127 0.000000 18 H 1.072540 1.854565 0.000000 19 C 1.539563 2.279981 2.273763 0.000000 20 O 2.364356 2.625268 3.326086 1.256473 0.000000 21 O 2.365309 3.331694 2.623159 1.251114 2.266792 22 Cl 2.434227 2.567054 2.580946 3.160726 3.764521 21 22 21 O 0.000000 22 Cl 3.682977 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.957408 0.436389 -0.958145 2 6 0 3.597626 0.119287 -0.383823 3 6 0 2.462750 0.876975 -0.716406 4 6 0 1.199482 0.593059 -0.226325 5 6 0 0.975393 -0.511175 0.656996 6 8 0 -0.179128 -0.814295 1.142486 7 6 0 2.140287 -1.270776 0.990933 8 6 0 3.395956 -0.955877 0.486233 9 1 0 4.249859 -1.569119 0.776536 10 1 0 2.013344 -2.111606 1.666714 11 1 0 0.345419 1.216715 -0.473901 12 1 0 2.579032 1.732318 -1.382039 13 1 0 5.742498 -0.123558 -0.438295 14 1 0 5.039394 0.184773 -2.026052 15 1 0 5.206326 1.501944 -0.869617 16 6 0 -2.027555 -0.411038 0.099769 17 1 0 -1.460149 -0.557158 -0.800480 18 1 0 -2.325206 -1.261979 0.680843 19 6 0 -2.340639 1.010353 0.601647 20 8 0 -1.845454 1.939070 -0.084647 21 8 0 -3.026655 1.074145 1.645964 22 17 0 -3.949699 -0.936875 -1.298201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3374568 0.2658415 0.2617079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.3950299913 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001154 0.000069 -0.000098 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45905969 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000276 -0.000000707 0.000001555 2 6 0.000004522 -0.000005446 -0.000003715 3 6 0.000001350 -0.000010283 0.000002688 4 6 0.000021922 -0.000011893 -0.000044368 5 6 0.000004913 -0.000036919 0.000015255 6 8 -0.000035552 0.000058970 -0.000035456 7 6 -0.000001869 -0.000013474 -0.000004635 8 6 -0.000001673 0.000006257 0.000001263 9 1 -0.000000580 0.000000708 -0.000000402 10 1 -0.000000612 0.000002522 -0.000000206 11 1 -0.000036595 0.000035290 0.000073040 12 1 0.000000132 -0.000002432 -0.000000479 13 1 -0.000000055 -0.000003086 -0.000002801 14 1 -0.000002740 0.000002319 -0.000002174 15 1 0.000001641 0.000002416 0.000004212 16 6 0.000050037 0.000018313 0.000039099 17 1 -0.000009641 -0.000010474 -0.000002729 18 1 0.000008724 -0.000010467 0.000002339 19 6 -0.000010992 0.000003165 -0.000005012 20 8 0.000022497 -0.000013781 -0.000023128 21 8 -0.000007600 -0.000005064 -0.000008183 22 17 -0.000008104 -0.000005935 -0.000006163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073040 RMS 0.000019494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052145 RMS 0.000009051 Search for a saddle point. Step number 26 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0 0 Eigenvalues --- -0.00499 0.00054 0.00267 0.00930 0.01465 Eigenvalues --- 0.01627 0.01906 0.01958 0.02062 0.02096 Eigenvalues --- 0.02127 0.02170 0.02179 0.02337 0.02441 Eigenvalues --- 0.02583 0.03930 0.04496 0.04906 0.05763 Eigenvalues --- 0.06858 0.07051 0.10937 0.13151 0.15085 Eigenvalues --- 0.15860 0.15993 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16427 0.19027 0.20255 0.22100 Eigenvalues --- 0.22765 0.22930 0.24034 0.24960 0.25051 Eigenvalues --- 0.28069 0.31392 0.33503 0.33614 0.33875 Eigenvalues --- 0.34073 0.34168 0.34696 0.34779 0.34863 Eigenvalues --- 0.35223 0.37501 0.38934 0.43381 0.44154 Eigenvalues --- 0.46204 0.48015 0.69950 0.79397 0.82764 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.49251 -0.48157 0.32292 -0.26101 -0.25436 D24 R15 R14 D23 D43 1 -0.18528 0.18347 0.16492 -0.15200 -0.12830 RFO step: Lambda0=2.404910119D-08 Lambda=-2.87322361D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192606 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85305 -0.00000 0.00000 -0.00000 -0.00000 2.85305 R2 2.07022 0.00000 0.00000 0.00002 0.00002 2.07024 R3 2.07909 0.00000 0.00000 0.00006 0.00006 2.07915 R4 2.07457 -0.00000 0.00000 -0.00008 -0.00008 2.07449 R5 2.65414 0.00000 0.00000 -0.00002 -0.00002 2.65412 R6 2.64132 0.00000 0.00000 0.00002 0.00002 2.64134 R7 2.61619 -0.00000 0.00000 0.00001 0.00001 2.61619 R8 2.05989 0.00000 0.00000 -0.00000 -0.00000 2.05988 R9 2.70555 -0.00001 0.00000 -0.00007 -0.00007 2.70548 R10 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05248 R11 2.43511 -0.00001 0.00000 0.00007 0.00007 2.43518 R12 2.70270 0.00000 0.00000 -0.00001 -0.00001 2.70268 R13 4.08223 0.00003 0.00000 -0.00060 -0.00060 4.08163 R14 4.42465 -0.00000 0.00000 -0.00039 -0.00039 4.42425 R15 4.23366 0.00001 0.00000 0.00005 0.00005 4.23371 R16 2.62569 0.00000 0.00000 -0.00001 -0.00001 2.62568 R17 2.05258 0.00000 0.00000 0.00000 0.00000 2.05259 R18 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R19 4.42101 -0.00002 0.00000 -0.00322 -0.00322 4.41778 R20 2.02981 -0.00000 0.00000 0.00001 0.00001 2.02981 R21 2.02681 -0.00000 0.00000 -0.00003 -0.00003 2.02678 R22 2.90935 0.00000 0.00000 0.00001 0.00001 2.90937 R23 4.60002 -0.00001 0.00000 0.00081 0.00081 4.60083 R24 2.37439 0.00001 0.00000 0.00002 0.00002 2.37441 R25 2.36426 -0.00000 0.00000 0.00000 0.00000 2.36426 A1 1.93647 0.00000 0.00000 0.00013 0.00013 1.93660 A2 1.96960 0.00000 0.00000 0.00012 0.00012 1.96972 A3 1.95778 -0.00000 0.00000 -0.00026 -0.00026 1.95752 A4 1.86533 -0.00000 0.00000 -0.00007 -0.00007 1.86526 A5 1.87062 0.00000 0.00000 0.00007 0.00007 1.87068 A6 1.85809 0.00000 0.00000 0.00002 0.00002 1.85811 A7 2.12277 0.00000 0.00000 0.00001 0.00001 2.12277 A8 2.12740 -0.00000 0.00000 -0.00004 -0.00004 2.12736 A9 2.03285 -0.00000 0.00000 0.00002 0.00002 2.03287 A10 2.14462 -0.00000 0.00000 -0.00002 -0.00002 2.14460 A11 2.07341 0.00000 0.00000 -0.00000 -0.00000 2.07340 A12 2.06511 0.00000 0.00000 0.00003 0.00003 2.06514 A13 2.11694 0.00000 0.00000 -0.00000 -0.00000 2.11693 A14 2.11657 0.00001 0.00000 0.00020 0.00020 2.11677 A15 2.04927 -0.00002 0.00000 -0.00019 -0.00019 2.04907 A16 2.15808 -0.00002 0.00000 -0.00004 -0.00004 2.15804 A17 2.01109 0.00000 0.00000 0.00004 0.00004 2.01113 A18 2.11395 0.00002 0.00000 -0.00001 -0.00001 2.11395 A19 2.14226 0.00001 0.00000 -0.00089 -0.00089 2.14137 A20 1.72309 0.00002 0.00000 -0.00093 -0.00093 1.72216 A21 2.54564 0.00002 0.00000 -0.00088 -0.00088 2.54476 A22 0.83235 -0.00000 0.00000 0.00003 0.00003 0.83238 A23 2.13044 -0.00000 0.00000 -0.00003 -0.00003 2.13042 A24 2.05017 0.00000 0.00000 0.00002 0.00002 2.05019 A25 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A26 2.13038 0.00000 0.00000 -0.00001 -0.00001 2.13036 A27 2.07743 0.00000 0.00000 0.00001 0.00001 2.07745 A28 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A29 2.63779 0.00005 0.00000 0.00067 0.00067 2.63846 A30 1.76094 0.00001 0.00000 -0.00005 -0.00005 1.76089 A31 2.72026 -0.00002 0.00000 -0.00002 -0.00002 2.72024 A32 2.08603 -0.00000 0.00000 -0.00003 -0.00003 2.08600 A33 2.10161 0.00000 0.00000 0.00011 0.00011 2.10173 A34 1.47706 0.00000 0.00000 -0.00015 -0.00015 1.47692 A35 2.09375 -0.00000 0.00000 -0.00006 -0.00006 2.09369 A36 1.49133 0.00000 0.00000 -0.00027 -0.00027 1.49105 A37 1.79884 0.00001 0.00000 0.00007 0.00007 1.79891 A38 2.00889 0.00000 0.00000 0.00008 0.00008 2.00897 A39 2.01605 -0.00000 0.00000 -0.00003 -0.00003 2.01601 A40 2.25794 -0.00000 0.00000 -0.00005 -0.00005 2.25790 A41 1.80465 -0.00003 0.00000 -0.00036 -0.00036 1.80429 D1 2.94362 -0.00000 0.00000 -0.00551 -0.00551 2.93811 D2 -0.21850 -0.00000 0.00000 -0.00618 -0.00618 -0.22467 D3 -1.24671 -0.00000 0.00000 -0.00543 -0.00543 -1.25214 D4 1.87436 -0.00000 0.00000 -0.00610 -0.00610 1.86826 D5 0.85204 -0.00000 0.00000 -0.00551 -0.00551 0.84654 D6 -2.31008 -0.00000 0.00000 -0.00617 -0.00617 -2.31625 D7 3.11842 -0.00000 0.00000 -0.00059 -0.00059 3.11782 D8 -0.03324 -0.00000 0.00000 -0.00057 -0.00057 -0.03381 D9 -0.00371 0.00000 0.00000 0.00004 0.00004 -0.00367 D10 3.12782 -0.00000 0.00000 0.00006 0.00006 3.12788 D11 -3.11343 0.00000 0.00000 0.00059 0.00059 -3.11283 D12 0.02520 0.00000 0.00000 0.00063 0.00063 0.02583 D13 0.00864 0.00000 0.00000 -0.00004 -0.00004 0.00860 D14 -3.13592 0.00000 0.00000 -0.00001 -0.00001 -3.13592 D15 -0.00503 -0.00000 0.00000 0.00007 0.00007 -0.00495 D16 3.10487 -0.00000 0.00000 0.00021 0.00021 3.10508 D17 -3.13660 0.00000 0.00000 0.00005 0.00005 -3.13655 D18 -0.02670 -0.00000 0.00000 0.00019 0.00019 -0.02651 D19 3.13821 0.00000 0.00000 -0.00037 -0.00037 3.13784 D20 0.00851 0.00000 0.00000 -0.00018 -0.00018 0.00833 D21 0.02713 0.00000 0.00000 -0.00050 -0.00050 0.02663 D22 -3.10257 0.00000 0.00000 -0.00031 -0.00031 -3.10288 D23 -2.85258 0.00002 0.00000 0.00200 0.00200 -2.85057 D24 0.25851 0.00002 0.00000 0.00214 0.00214 0.26064 D25 0.52024 -0.00001 0.00000 0.00007 0.00007 0.52031 D26 0.76229 -0.00000 0.00000 0.00001 0.00001 0.76230 D27 0.92377 -0.00002 0.00000 -0.00030 -0.00030 0.92347 D28 -2.63392 -0.00001 0.00000 -0.00013 -0.00013 -2.63405 D29 -2.39187 -0.00000 0.00000 -0.00019 -0.00019 -2.39205 D30 -2.23039 -0.00002 0.00000 -0.00050 -0.00050 -2.23088 D31 -0.00368 -0.00000 0.00000 0.00018 0.00018 -0.00351 D32 3.13161 0.00000 0.00000 -0.00003 -0.00003 3.13158 D33 -3.13371 -0.00000 0.00000 0.00036 0.00036 -3.13335 D34 0.00158 -0.00000 0.00000 0.00015 0.00015 0.00173 D35 -1.55338 0.00001 0.00000 -0.00024 -0.00024 -1.55362 D36 1.71182 0.00001 0.00000 -0.00030 -0.00030 1.71152 D37 -0.00500 -0.00000 0.00000 -0.00007 -0.00007 -0.00507 D38 3.13956 0.00000 0.00000 -0.00011 -0.00011 3.13945 D39 -3.14011 -0.00000 0.00000 0.00015 0.00015 -3.13996 D40 0.00445 -0.00000 0.00000 0.00011 0.00011 0.00456 D41 -0.34491 -0.00001 0.00000 -0.00248 -0.00248 -0.34739 D42 1.55306 0.00000 0.00000 0.00027 0.00027 1.55333 D43 -1.56447 0.00000 0.00000 0.00030 0.00029 -1.56418 D44 -0.04470 0.00001 0.00000 0.00019 0.00019 -0.04451 D45 3.12095 0.00001 0.00000 0.00022 0.00022 3.12117 D46 3.03233 -0.00000 0.00000 0.00059 0.00059 3.03292 D47 -0.08520 -0.00000 0.00000 0.00061 0.00061 -0.08458 D48 -1.64032 0.00000 0.00000 0.00029 0.00029 -1.64003 D49 1.52533 0.00000 0.00000 0.00032 0.00032 1.52565 D50 -0.77710 -0.00001 0.00000 0.00066 0.00066 -0.77644 D51 2.33639 -0.00001 0.00000 0.00063 0.00063 2.33703 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009714 0.001800 NO RMS Displacement 0.001926 0.001200 NO Predicted change in Energy=-1.316602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012395 0.081872 0.053473 2 6 0 0.025948 0.000235 1.560972 3 6 0 1.227778 0.000462 2.287765 4 6 0 1.269666 -0.045769 3.670788 5 6 0 0.069458 -0.091186 4.449977 6 8 0 0.055547 -0.139090 5.737654 7 6 0 -1.146431 -0.095682 3.696944 8 6 0 -1.154073 -0.054327 2.308128 9 1 0 -2.111401 -0.062019 1.785673 10 1 0 -2.079192 -0.139271 4.251784 11 1 0 2.214418 -0.078260 4.205629 12 1 0 2.171181 0.029039 1.742449 13 1 0 -0.985639 -0.136809 -0.341854 14 1 0 0.294182 1.076475 -0.323204 15 1 0 0.707098 -0.633140 -0.406152 16 6 0 1.607474 0.741610 6.954652 17 1 0 1.703384 1.467234 6.168504 18 1 0 0.780927 0.805809 7.635099 19 6 0 2.598247 -0.432341 7.057054 20 8 0 3.458387 -0.485309 6.142667 21 8 0 2.415238 -1.209367 8.020394 22 17 0 2.635751 2.453030 8.347931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509768 0.000000 3 C 2.544768 1.404501 0.000000 4 C 3.831709 2.449546 1.384429 0.000000 5 C 4.400279 2.890779 2.454642 1.431677 0.000000 6 O 5.688638 4.179110 3.646277 2.398902 1.288643 7 C 3.827438 2.438452 2.762589 2.416754 1.430198 8 C 2.542177 1.397737 2.382569 2.780545 2.466963 9 H 2.744400 2.150030 3.377294 3.871116 3.443184 10 H 4.695685 3.419290 3.848759 3.400169 2.158307 11 H 4.702653 3.433624 2.158207 1.086124 2.158871 12 H 2.741493 2.153087 1.090043 2.129980 3.429636 13 H 1.095526 2.159360 3.439906 4.603910 4.906827 14 H 1.100238 2.186403 2.974317 4.261804 4.919064 15 H 1.097774 2.175938 2.815981 4.157274 4.927706 16 C 7.113775 5.669448 4.740602 3.393795 3.054904 17 H 6.494019 5.118128 4.175855 2.952266 2.837556 18 H 7.654788 6.173651 5.426071 4.084093 3.384640 19 C 7.483394 6.083647 4.981127 3.658055 3.648015 20 O 7.019604 5.745374 4.480163 3.330747 3.808592 21 O 8.420973 6.992566 5.978025 4.646006 4.415981 22 Cl 9.016786 7.673988 6.687533 5.475934 5.315349 6 7 8 9 10 6 O 0.000000 7 C 2.368783 0.000000 8 C 3.637584 1.389453 0.000000 9 H 4.507744 2.141321 1.090639 0.000000 10 H 2.600946 1.086182 2.154265 2.467531 0.000000 11 H 2.647928 3.399171 3.866241 4.956729 4.294291 12 H 4.523918 3.852551 3.374056 4.283768 4.938700 13 H 6.168021 4.042206 2.656610 2.408174 4.722009 14 H 6.186157 4.428420 3.209371 3.395638 5.295418 15 H 6.197980 4.534294 3.341601 3.615827 5.450108 16 C 2.159906 4.347150 5.463501 6.418270 4.655422 17 H 2.341212 4.083229 5.038126 6.008361 4.534595 18 H 2.240381 4.476210 5.732424 6.582892 4.529931 19 C 2.879607 5.042449 6.064248 7.078516 5.462039 20 O 3.444303 5.228548 6.013670 7.084145 5.861737 21 O 3.453192 5.711217 6.834039 7.789648 5.962166 22 Cl 4.493338 6.514024 7.558362 8.480811 6.762332 11 12 13 14 15 11 H 0.000000 12 H 2.465895 0.000000 13 H 5.560881 3.786467 0.000000 14 H 5.052826 2.981135 1.763617 0.000000 15 H 4.883486 2.683003 1.765173 1.760728 0.000000 16 C 2.932182 5.290801 7.793257 7.402976 7.542019 17 H 2.550017 4.677307 7.224165 6.654383 6.973540 18 H 3.820698 6.104056 8.224418 7.977767 8.169317 19 C 2.898848 5.351662 8.226507 7.877401 7.701702 20 O 2.337790 4.613390 7.868915 7.366060 7.104820 21 O 3.983988 6.403578 9.090849 8.907277 8.617219 22 Cl 4.872742 7.051521 9.763918 9.086607 9.480407 16 17 18 19 20 16 C 0.000000 17 H 1.074131 0.000000 18 H 1.072525 1.854538 0.000000 19 C 1.539570 2.280063 2.273720 0.000000 20 O 2.364430 2.625477 3.326129 1.256484 0.000000 21 O 2.365290 3.331730 2.623044 1.251114 2.266778 22 Cl 2.434654 2.567295 2.581054 3.161192 3.764805 21 22 21 O 0.000000 22 Cl 3.683621 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.956300 0.436495 -0.959118 2 6 0 3.596842 0.119570 -0.383936 3 6 0 2.461692 0.876844 -0.716492 4 6 0 1.198593 0.592623 -0.226139 5 6 0 0.975032 -0.511426 0.657488 6 8 0 -0.179295 -0.814553 1.143536 7 6 0 2.140163 -1.270704 0.991301 8 6 0 3.395650 -0.955522 0.486334 9 1 0 4.249788 -1.568449 0.776616 10 1 0 2.013600 -2.111379 1.667347 11 1 0 0.344125 1.215719 -0.473729 12 1 0 2.577612 1.732073 -1.382329 13 1 0 5.742394 -0.118685 -0.435661 14 1 0 5.039689 0.179150 -2.025581 15 1 0 5.202497 1.503096 -0.876310 16 6 0 -2.026922 -0.411089 0.100137 17 1 0 -1.459229 -0.557445 -0.799898 18 1 0 -2.325269 -1.261926 0.680977 19 6 0 -2.339942 1.010371 0.601882 20 8 0 -1.844570 1.939071 -0.084320 21 8 0 -3.026115 1.074253 1.646091 22 17 0 -3.948813 -0.936782 -1.298978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3369095 0.2659329 0.2618131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4406222968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000038 -0.000004 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45905987 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000090 -0.000000895 0.000000337 2 6 0.000003678 -0.000002558 -0.000000968 3 6 0.000000642 -0.000005524 0.000001363 4 6 0.000009956 0.000009642 -0.000025450 5 6 -0.000006358 -0.000053415 -0.000005146 6 8 -0.000006598 0.000087721 -0.000020876 7 6 -0.000000823 -0.000020247 0.000000079 8 6 -0.000000692 0.000006811 0.000000718 9 1 -0.000000259 0.000000763 0.000000134 10 1 -0.000000809 0.000001826 -0.000000718 11 1 -0.000019971 0.000014116 0.000045200 12 1 -0.000000368 -0.000002315 0.000000378 13 1 0.000000238 -0.000002646 -0.000002949 14 1 -0.000003029 0.000000092 0.000001320 15 1 0.000002230 0.000000957 0.000001569 16 6 0.000008529 -0.000022040 0.000002310 17 1 0.000002048 -0.000004505 0.000006696 18 1 0.000006559 -0.000005134 0.000014820 19 6 -0.000000600 0.000000030 0.000003603 20 8 0.000014823 -0.000005883 -0.000014914 21 8 -0.000008522 -0.000000826 -0.000008204 22 17 -0.000000585 0.000004030 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087721 RMS 0.000015909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029470 RMS 0.000007474 Search for a saddle point. Step number 27 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0 0 0 Eigenvalues --- -0.00493 0.00049 0.00232 0.00913 0.01463 Eigenvalues --- 0.01626 0.01862 0.01943 0.02059 0.02096 Eigenvalues --- 0.02132 0.02170 0.02180 0.02286 0.02339 Eigenvalues --- 0.02563 0.03930 0.04483 0.04891 0.05764 Eigenvalues --- 0.06858 0.07051 0.10936 0.12964 0.15083 Eigenvalues --- 0.15231 0.15991 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16084 0.19026 0.20209 0.22097 Eigenvalues --- 0.22737 0.22929 0.24031 0.24959 0.25051 Eigenvalues --- 0.28067 0.31392 0.33504 0.33614 0.33875 Eigenvalues --- 0.34067 0.34167 0.34696 0.34779 0.34861 Eigenvalues --- 0.35223 0.37498 0.38934 0.43381 0.44153 Eigenvalues --- 0.46202 0.48014 0.69948 0.79394 0.82763 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.48655 0.48186 -0.33456 0.26473 0.25822 D24 R15 R14 D23 D43 1 0.17931 -0.17860 -0.16387 0.14635 0.13050 RFO step: Lambda0=1.070644366D-08 Lambda=-3.33835724D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242984 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85305 -0.00000 0.00000 -0.00001 -0.00001 2.85304 R2 2.07024 0.00000 0.00000 0.00003 0.00003 2.07027 R3 2.07915 -0.00000 0.00000 0.00005 0.00005 2.07920 R4 2.07449 -0.00000 0.00000 -0.00007 -0.00007 2.07443 R5 2.65412 0.00000 0.00000 -0.00002 -0.00002 2.65410 R6 2.64134 0.00000 0.00000 0.00003 0.00003 2.64137 R7 2.61619 -0.00000 0.00000 0.00002 0.00002 2.61622 R8 2.05988 -0.00000 0.00000 -0.00000 -0.00000 2.05988 R9 2.70548 -0.00001 0.00000 -0.00000 -0.00000 2.70547 R10 2.05248 0.00000 0.00000 0.00003 0.00003 2.05251 R11 2.43518 -0.00000 0.00000 -0.00000 -0.00000 2.43518 R12 2.70268 -0.00000 0.00000 0.00006 0.00006 2.70275 R13 4.08163 0.00000 0.00000 0.00187 0.00187 4.08350 R14 4.42425 -0.00000 0.00000 0.00082 0.00082 4.42507 R15 4.23371 0.00001 0.00000 0.00134 0.00134 4.23505 R16 2.62568 -0.00000 0.00000 -0.00003 -0.00003 2.62565 R17 2.05259 0.00000 0.00000 0.00001 0.00001 2.05259 R18 2.06101 0.00000 0.00000 0.00001 0.00001 2.06102 R19 4.41778 -0.00001 0.00000 -0.00180 -0.00180 4.41598 R20 2.02981 -0.00000 0.00000 0.00000 0.00000 2.02982 R21 2.02678 0.00000 0.00000 0.00000 0.00000 2.02678 R22 2.90937 -0.00000 0.00000 -0.00003 -0.00003 2.90933 R23 4.60083 0.00000 0.00000 -0.00099 -0.00099 4.59984 R24 2.37441 0.00001 0.00000 -0.00001 -0.00001 2.37440 R25 2.36426 -0.00001 0.00000 0.00000 0.00000 2.36426 A1 1.93660 0.00000 0.00000 0.00016 0.00016 1.93676 A2 1.96972 -0.00000 0.00000 0.00007 0.00007 1.96979 A3 1.95752 -0.00000 0.00000 -0.00023 -0.00023 1.95730 A4 1.86526 -0.00000 0.00000 -0.00009 -0.00009 1.86517 A5 1.87068 -0.00000 0.00000 0.00006 0.00006 1.87074 A6 1.85811 0.00000 0.00000 0.00002 0.00002 1.85813 A7 2.12277 0.00000 0.00000 0.00002 0.00002 2.12279 A8 2.12736 -0.00000 0.00000 -0.00003 -0.00003 2.12733 A9 2.03287 0.00000 0.00000 -0.00000 -0.00000 2.03287 A10 2.14460 -0.00000 0.00000 0.00003 0.00003 2.14463 A11 2.07340 0.00000 0.00000 -0.00002 -0.00002 2.07338 A12 2.06514 0.00000 0.00000 -0.00001 -0.00001 2.06513 A13 2.11693 0.00000 0.00000 -0.00002 -0.00002 2.11692 A14 2.11677 0.00001 0.00000 0.00003 0.00003 2.11680 A15 2.04907 -0.00001 0.00000 -0.00002 -0.00003 2.04905 A16 2.15804 -0.00002 0.00000 0.00005 0.00005 2.15809 A17 2.01113 0.00001 0.00000 -0.00002 -0.00002 2.01112 A18 2.11395 0.00001 0.00000 -0.00004 -0.00004 2.11391 A19 2.14137 0.00002 0.00000 -0.00081 -0.00081 2.14056 A20 1.72216 0.00003 0.00000 -0.00065 -0.00065 1.72151 A21 2.54476 0.00003 0.00000 -0.00079 -0.00079 2.54397 A22 0.83238 0.00000 0.00000 -0.00023 -0.00023 0.83215 A23 2.13042 -0.00000 0.00000 0.00002 0.00002 2.13044 A24 2.05019 0.00000 0.00000 -0.00001 -0.00001 2.05018 A25 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10255 A26 2.13036 -0.00000 0.00000 -0.00002 -0.00002 2.13035 A27 2.07745 0.00000 0.00000 0.00002 0.00002 2.07747 A28 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A29 2.63846 0.00003 0.00000 0.00032 0.00032 2.63878 A30 1.76089 0.00001 0.00000 0.00018 0.00018 1.76107 A31 2.72024 -0.00001 0.00000 -0.00035 -0.00035 2.71988 A32 2.08600 0.00000 0.00000 -0.00008 -0.00008 2.08592 A33 2.10173 -0.00000 0.00000 0.00004 0.00004 2.10176 A34 1.47692 -0.00001 0.00000 0.00008 0.00008 1.47699 A35 2.09369 -0.00000 0.00000 0.00002 0.00002 2.09371 A36 1.49105 -0.00000 0.00000 0.00014 0.00014 1.49119 A37 1.79891 0.00000 0.00000 0.00020 0.00020 1.79912 A38 2.00897 -0.00000 0.00000 -0.00002 -0.00002 2.00895 A39 2.01601 -0.00000 0.00000 -0.00001 -0.00001 2.01600 A40 2.25790 0.00000 0.00000 0.00003 0.00003 2.25793 A41 1.80429 -0.00001 0.00000 0.00007 0.00007 1.80436 D1 2.93811 -0.00000 0.00000 -0.00639 -0.00639 2.93172 D2 -0.22467 -0.00000 0.00000 -0.00696 -0.00696 -0.23163 D3 -1.25214 -0.00000 0.00000 -0.00634 -0.00634 -1.25848 D4 1.86826 -0.00000 0.00000 -0.00690 -0.00690 1.86136 D5 0.84654 -0.00000 0.00000 -0.00642 -0.00642 0.84012 D6 -2.31625 -0.00000 0.00000 -0.00698 -0.00698 -2.32323 D7 3.11782 0.00000 0.00000 -0.00065 -0.00065 3.11718 D8 -0.03381 -0.00000 0.00000 -0.00075 -0.00075 -0.03456 D9 -0.00367 -0.00000 0.00000 -0.00011 -0.00011 -0.00378 D10 3.12788 -0.00000 0.00000 -0.00021 -0.00021 3.12767 D11 -3.11283 0.00000 0.00000 0.00059 0.00059 -3.11224 D12 0.02583 0.00000 0.00000 0.00071 0.00071 0.02653 D13 0.00860 0.00000 0.00000 0.00006 0.00006 0.00866 D14 -3.13592 0.00000 0.00000 0.00017 0.00017 -3.13575 D15 -0.00495 -0.00000 0.00000 -0.00004 -0.00004 -0.00499 D16 3.10508 -0.00001 0.00000 -0.00042 -0.00042 3.10466 D17 -3.13655 0.00000 0.00000 0.00007 0.00007 -3.13648 D18 -0.02651 -0.00000 0.00000 -0.00031 -0.00031 -0.02683 D19 3.13784 0.00000 0.00000 0.00015 0.00015 3.13800 D20 0.00833 0.00000 0.00000 0.00023 0.00023 0.00855 D21 0.02663 0.00001 0.00000 0.00052 0.00052 0.02715 D22 -3.10288 0.00001 0.00000 0.00059 0.00059 -3.10229 D23 -2.85057 0.00002 0.00000 0.00309 0.00309 -2.84748 D24 0.26064 0.00001 0.00000 0.00273 0.00273 0.26337 D25 0.52031 -0.00002 0.00000 -0.00153 -0.00153 0.51877 D26 0.76230 -0.00001 0.00000 -0.00153 -0.00153 0.76077 D27 0.92347 -0.00001 0.00000 -0.00239 -0.00239 0.92108 D28 -2.63405 -0.00001 0.00000 -0.00161 -0.00161 -2.63566 D29 -2.39205 -0.00001 0.00000 -0.00161 -0.00161 -2.39366 D30 -2.23088 -0.00001 0.00000 -0.00247 -0.00247 -2.23335 D31 -0.00351 -0.00000 0.00000 -0.00028 -0.00028 -0.00379 D32 3.13158 -0.00000 0.00000 -0.00031 -0.00031 3.13127 D33 -3.13335 -0.00000 0.00000 -0.00021 -0.00021 -3.13356 D34 0.00173 -0.00000 0.00000 -0.00024 -0.00024 0.00149 D35 -1.55362 0.00002 0.00000 0.00024 0.00024 -1.55338 D36 1.71152 0.00000 0.00000 -0.00035 -0.00035 1.71117 D37 -0.00507 0.00000 0.00000 0.00014 0.00014 -0.00492 D38 3.13945 0.00000 0.00000 0.00003 0.00003 3.13948 D39 -3.13996 -0.00000 0.00000 0.00018 0.00017 -3.13978 D40 0.00456 -0.00000 0.00000 0.00006 0.00006 0.00462 D41 -0.34739 -0.00000 0.00000 -0.00429 -0.00429 -0.35168 D42 1.55333 -0.00000 0.00000 -0.00045 -0.00045 1.55288 D43 -1.56418 -0.00000 0.00000 -0.00049 -0.00049 -1.56467 D44 -0.04451 -0.00000 0.00000 -0.00003 -0.00003 -0.04454 D45 3.12117 -0.00000 0.00000 -0.00007 -0.00007 3.12110 D46 3.03292 0.00000 0.00000 -0.00054 -0.00054 3.03238 D47 -0.08458 0.00000 0.00000 -0.00058 -0.00058 -0.08516 D48 -1.64003 0.00000 0.00000 -0.00025 -0.00025 -1.64028 D49 1.52565 0.00000 0.00000 -0.00029 -0.00029 1.52536 D50 -0.77644 -0.00001 0.00000 0.00157 0.00157 -0.77487 D51 2.33703 -0.00001 0.00000 0.00162 0.00162 2.33864 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.011775 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-1.615762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012912 0.082241 0.053724 2 6 0 0.025976 0.000093 1.561196 3 6 0 1.227529 0.000567 2.288425 4 6 0 1.268950 -0.045370 3.671484 5 6 0 0.068467 -0.090675 4.450254 6 8 0 0.054030 -0.138147 5.737939 7 6 0 -1.147163 -0.095674 3.696741 8 6 0 -1.154323 -0.054547 2.307933 9 1 0 -2.111467 -0.062593 1.785140 10 1 0 -2.080117 -0.139494 4.251247 11 1 0 2.213513 -0.078061 4.206681 12 1 0 2.171119 0.029007 1.743429 13 1 0 -0.983294 -0.143040 -0.342551 14 1 0 0.288239 1.078871 -0.322449 15 1 0 0.712843 -0.627884 -0.405460 16 6 0 1.608309 0.741692 6.954318 17 1 0 1.704453 1.466510 6.167452 18 1 0 0.782045 0.807215 7.634984 19 6 0 2.597813 -0.433275 7.057090 20 8 0 3.457212 -0.488053 6.142120 21 8 0 2.414638 -1.209161 8.021318 22 17 0 2.638657 2.452973 8.345318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509765 0.000000 3 C 2.544770 1.404490 0.000000 4 C 3.831724 2.449564 1.384442 0.000000 5 C 4.400280 2.890796 2.454640 1.431676 0.000000 6 O 5.688635 4.179125 3.646299 2.398932 1.288641 7 C 3.827402 2.438438 2.762568 2.416769 1.430231 8 C 2.542166 1.397751 2.382569 2.780576 2.466994 9 H 2.744406 2.150057 3.377304 3.871151 3.443215 10 H 4.695651 3.419282 3.848741 3.400181 2.158332 11 H 4.702701 3.433659 2.158252 1.086142 2.158868 12 H 2.741495 2.153063 1.090042 2.129986 3.429632 13 H 1.095542 2.159483 3.439535 4.603762 4.907130 14 H 1.100264 2.186472 2.976855 4.263474 4.918823 15 H 1.097739 2.175747 2.813693 4.155725 4.927654 16 C 7.113253 5.669172 4.739707 3.392880 3.055207 17 H 6.492703 5.117153 4.174123 2.950475 2.837260 18 H 7.654584 6.173652 5.425388 4.083296 3.384953 19 C 7.482954 6.083338 4.980568 3.657687 3.648364 20 O 7.018333 5.744260 4.478973 3.329940 3.808400 21 O 8.421316 6.992938 5.978188 4.646296 4.416790 22 Cl 9.014735 7.672485 6.685172 5.473805 5.314842 6 7 8 9 10 6 O 0.000000 7 C 2.368789 0.000000 8 C 3.637589 1.389436 0.000000 9 H 4.507739 2.141307 1.090643 0.000000 10 H 2.600931 1.086186 2.154247 2.467505 0.000000 11 H 2.647967 3.399190 3.866279 4.956768 4.294301 12 H 4.523950 3.852528 3.374049 4.283769 4.938679 13 H 6.168341 4.042893 2.657470 2.409630 4.722925 14 H 6.185814 4.426491 3.206950 3.391675 5.292656 15 H 6.198003 4.535518 3.343281 3.618703 5.451979 16 C 2.160897 4.348059 5.463975 6.419035 4.656991 17 H 2.341644 4.083692 5.038065 6.008665 4.535863 18 H 2.241091 4.477366 5.733203 6.584045 4.531876 19 C 2.880640 5.042892 6.064358 7.078713 5.462791 20 O 3.444915 5.228203 6.012917 7.083394 5.861647 21 O 3.454469 5.712114 6.834719 7.790389 5.963258 22 Cl 4.493620 6.514391 7.558066 8.481019 6.763810 11 12 13 14 15 11 H 0.000000 12 H 2.465942 0.000000 13 H 5.560514 3.785662 0.000000 14 H 5.055510 2.985850 1.763595 0.000000 15 H 4.881205 2.678768 1.765195 1.760736 0.000000 16 C 2.930491 5.289427 7.793809 7.403216 7.539491 17 H 2.547443 4.675059 7.224595 6.653926 6.969430 18 H 3.819172 6.102914 8.225599 7.977366 8.167805 19 C 2.898050 5.350772 8.225767 7.878978 7.699392 20 O 2.336836 4.611927 7.866898 7.368058 7.100839 21 O 3.983880 6.403456 9.090482 8.909270 8.616529 22 Cl 4.869825 7.048343 9.764061 9.085306 9.475049 16 17 18 19 20 16 C 0.000000 17 H 1.074133 0.000000 18 H 1.072526 1.854496 0.000000 19 C 1.539553 2.280072 2.273717 0.000000 20 O 2.364398 2.625475 3.326091 1.256479 0.000000 21 O 2.365265 3.331726 2.623049 1.251115 2.266791 22 Cl 2.434128 2.566894 2.580718 3.160954 3.764804 21 22 21 O 0.000000 22 Cl 3.683258 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.955364 0.438869 -0.959522 2 6 0 3.596349 0.120853 -0.383905 3 6 0 2.460621 0.877674 -0.715469 4 6 0 1.197764 0.592020 -0.225292 5 6 0 0.975088 -0.513201 0.657090 6 8 0 -0.178964 -0.817843 1.142838 7 6 0 2.140882 -1.271876 0.990105 8 6 0 3.396061 -0.955283 0.485303 9 1 0 4.250694 -1.567833 0.774938 10 1 0 2.015047 -2.113236 1.665441 11 1 0 0.342869 1.215003 -0.471769 12 1 0 2.575879 1.733785 -1.380285 13 1 0 5.742777 -0.111184 -0.432613 14 1 0 5.040534 0.176343 -2.024608 15 1 0 5.198061 1.506627 -0.881927 16 6 0 -2.027058 -0.411341 0.099391 17 1 0 -1.458733 -0.555756 -0.800561 18 1 0 -2.325601 -1.263471 0.678234 19 6 0 -2.340132 1.008994 0.604223 20 8 0 -1.844014 1.939168 -0.079430 21 8 0 -3.027129 1.070568 1.648030 22 17 0 -3.947665 -0.933864 -1.301759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3364631 0.2659646 0.2618828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4535008257 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000936 0.000011 -0.000055 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906020 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000944 0.000000481 0.000001165 2 6 0.000004947 -0.000007157 -0.000004105 3 6 0.000002454 -0.000006657 0.000001628 4 6 0.000008988 -0.000000057 -0.000018352 5 6 -0.000035112 -0.000061415 0.000018311 6 8 0.000033431 0.000090971 -0.000048899 7 6 -0.000002425 -0.000011012 -0.000004266 8 6 -0.000002095 0.000004073 0.000002411 9 1 -0.000000195 0.000000270 -0.000000504 10 1 -0.000000099 0.000001976 -0.000000190 11 1 -0.000025966 0.000015288 0.000027992 12 1 0.000000101 -0.000002403 -0.000000582 13 1 0.000000191 -0.000001978 -0.000001709 14 1 -0.000001756 0.000003140 -0.000004322 15 1 0.000000343 0.000002417 0.000005315 16 6 0.000025847 0.000041905 0.000045000 17 1 -0.000008533 -0.000020369 -0.000001756 18 1 -0.000008069 -0.000022909 0.000001869 19 6 -0.000012362 -0.000000391 0.000002883 20 8 0.000025012 -0.000006590 -0.000006104 21 8 -0.000004975 -0.000005015 -0.000009393 22 17 -0.000000670 -0.000014568 -0.000006393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090971 RMS 0.000020011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042597 RMS 0.000009858 Search for a saddle point. Step number 28 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0 0 0 0 Eigenvalues --- -0.00505 0.00043 0.00163 0.00890 0.01457 Eigenvalues --- 0.01624 0.01750 0.01937 0.02059 0.02096 Eigenvalues --- 0.02121 0.02170 0.02178 0.02220 0.02338 Eigenvalues --- 0.02561 0.03931 0.04476 0.04880 0.05761 Eigenvalues --- 0.06857 0.07051 0.10929 0.12694 0.14690 Eigenvalues --- 0.15088 0.15991 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16052 0.19025 0.20177 0.22095 Eigenvalues --- 0.22723 0.22929 0.24029 0.24958 0.25051 Eigenvalues --- 0.28066 0.31392 0.33505 0.33613 0.33875 Eigenvalues --- 0.34065 0.34167 0.34696 0.34779 0.34861 Eigenvalues --- 0.35223 0.37495 0.38934 0.43381 0.44152 Eigenvalues --- 0.46201 0.48013 0.69946 0.79390 0.82763 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.48796 -0.48326 0.31851 -0.26591 -0.25939 R15 R14 D24 D43 D42 1 0.18033 0.16316 -0.15752 -0.13162 -0.12510 RFO step: Lambda0=3.706773213D-08 Lambda=-4.02995385D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236487 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 -0.00000 0.00000 -0.00000 -0.00000 2.85304 R2 2.07027 0.00000 0.00000 0.00002 0.00002 2.07030 R3 2.07920 0.00000 0.00000 0.00006 0.00006 2.07926 R4 2.07443 -0.00000 0.00000 -0.00008 -0.00008 2.07434 R5 2.65410 0.00000 0.00000 -0.00003 -0.00003 2.65407 R6 2.64137 0.00001 0.00000 0.00002 0.00002 2.64139 R7 2.61622 -0.00000 0.00000 0.00002 0.00002 2.61624 R8 2.05988 0.00000 0.00000 -0.00000 -0.00000 2.05988 R9 2.70547 -0.00001 0.00000 -0.00009 -0.00009 2.70538 R10 2.05251 0.00000 0.00000 -0.00000 -0.00000 2.05251 R11 2.43518 -0.00002 0.00000 0.00008 0.00008 2.43526 R12 2.70275 0.00000 0.00000 -0.00000 -0.00000 2.70275 R13 4.08350 0.00001 0.00000 -0.00096 -0.00096 4.08254 R14 4.42507 -0.00001 0.00000 -0.00046 -0.00046 4.42460 R15 4.23505 0.00000 0.00000 -0.00024 -0.00024 4.23481 R16 2.62565 0.00000 0.00000 -0.00002 -0.00002 2.62564 R17 2.05259 -0.00000 0.00000 0.00000 0.00000 2.05259 R18 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R19 4.41598 0.00001 0.00000 -0.00403 -0.00403 4.41195 R20 2.02982 -0.00000 0.00000 0.00001 0.00001 2.02982 R21 2.02678 0.00000 0.00000 -0.00004 -0.00004 2.02674 R22 2.90933 0.00000 0.00000 0.00003 0.00003 2.90937 R23 4.59984 -0.00001 0.00000 0.00095 0.00095 4.60078 R24 2.37440 0.00001 0.00000 0.00003 0.00003 2.37443 R25 2.36426 -0.00000 0.00000 -0.00001 -0.00001 2.36425 A1 1.93676 0.00000 0.00000 0.00012 0.00012 1.93688 A2 1.96979 0.00000 0.00000 0.00013 0.00013 1.96993 A3 1.95730 -0.00001 0.00000 -0.00027 -0.00027 1.95703 A4 1.86517 -0.00000 0.00000 -0.00007 -0.00007 1.86510 A5 1.87074 0.00000 0.00000 0.00006 0.00006 1.87080 A6 1.85813 0.00000 0.00000 0.00002 0.00002 1.85816 A7 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A8 2.12733 -0.00000 0.00000 -0.00003 -0.00003 2.12731 A9 2.03287 0.00000 0.00000 0.00001 0.00001 2.03287 A10 2.14463 -0.00000 0.00000 0.00000 0.00000 2.14463 A11 2.07338 0.00000 0.00000 -0.00001 -0.00001 2.07337 A12 2.06513 0.00000 0.00000 0.00001 0.00001 2.06513 A13 2.11692 0.00000 0.00000 -0.00002 -0.00002 2.11690 A14 2.11680 0.00001 0.00000 0.00013 0.00014 2.11693 A15 2.04905 -0.00001 0.00000 -0.00012 -0.00012 2.04893 A16 2.15809 -0.00002 0.00000 0.00006 0.00006 2.15815 A17 2.01112 0.00000 0.00000 0.00004 0.00004 2.01116 A18 2.11391 0.00002 0.00000 -0.00010 -0.00010 2.11381 A19 2.14056 0.00004 0.00000 -0.00032 -0.00032 2.14023 A20 1.72151 0.00004 0.00000 -0.00004 -0.00004 1.72147 A21 2.54397 0.00004 0.00000 0.00025 0.00025 2.54422 A22 0.83215 0.00000 0.00000 0.00007 0.00007 0.83222 A23 2.13044 -0.00000 0.00000 -0.00001 -0.00001 2.13043 A24 2.05018 0.00000 0.00000 0.00001 0.00001 2.05018 A25 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A26 2.13035 0.00000 0.00000 -0.00002 -0.00002 2.13033 A27 2.07747 -0.00000 0.00000 0.00002 0.00002 2.07749 A28 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07536 A29 2.63878 0.00003 0.00000 0.00019 0.00019 2.63897 A30 1.76107 -0.00000 0.00000 -0.00017 -0.00017 1.76090 A31 2.71988 0.00001 0.00000 0.00017 0.00017 2.72005 A32 2.08592 0.00001 0.00000 0.00002 0.00002 2.08594 A33 2.10176 -0.00000 0.00000 0.00009 0.00009 2.10185 A34 1.47699 0.00001 0.00000 -0.00006 -0.00006 1.47694 A35 2.09371 -0.00001 0.00000 -0.00008 -0.00008 2.09363 A36 1.49119 0.00001 0.00000 -0.00029 -0.00029 1.49090 A37 1.79912 -0.00001 0.00000 -0.00001 -0.00001 1.79911 A38 2.00895 0.00000 0.00000 0.00007 0.00007 2.00902 A39 2.01600 0.00000 0.00000 -0.00002 -0.00002 2.01598 A40 2.25793 -0.00000 0.00000 -0.00005 -0.00005 2.25788 A41 1.80436 -0.00002 0.00000 -0.00049 -0.00049 1.80387 D1 2.93172 -0.00000 0.00000 -0.00536 -0.00536 2.92636 D2 -0.23163 -0.00000 0.00000 -0.00597 -0.00597 -0.23760 D3 -1.25848 -0.00000 0.00000 -0.00528 -0.00528 -1.26376 D4 1.86136 -0.00000 0.00000 -0.00588 -0.00588 1.85548 D5 0.84012 -0.00000 0.00000 -0.00534 -0.00534 0.83477 D6 -2.32323 -0.00000 0.00000 -0.00595 -0.00595 -2.32918 D7 3.11718 -0.00000 0.00000 -0.00062 -0.00062 3.11655 D8 -0.03456 -0.00000 0.00000 -0.00062 -0.00062 -0.03518 D9 -0.00378 -0.00000 0.00000 -0.00005 -0.00005 -0.00383 D10 3.12767 -0.00000 0.00000 -0.00004 -0.00005 3.12762 D11 -3.11224 0.00000 0.00000 0.00060 0.00060 -3.11164 D12 0.02653 0.00000 0.00000 0.00064 0.00064 0.02718 D13 0.00866 0.00000 0.00000 0.00003 0.00003 0.00869 D14 -3.13575 0.00000 0.00000 0.00007 0.00007 -3.13569 D15 -0.00499 -0.00000 0.00000 0.00005 0.00005 -0.00494 D16 3.10466 -0.00000 0.00000 0.00004 0.00004 3.10470 D17 -3.13648 -0.00000 0.00000 0.00004 0.00004 -3.13644 D18 -0.02683 -0.00000 0.00000 0.00004 0.00004 -0.02679 D19 3.13800 0.00001 0.00000 -0.00015 -0.00015 3.13785 D20 0.00855 0.00000 0.00000 -0.00002 -0.00002 0.00853 D21 0.02715 0.00001 0.00000 -0.00015 -0.00015 0.02700 D22 -3.10229 0.00000 0.00000 -0.00002 -0.00002 -3.10231 D23 -2.84748 0.00002 0.00000 0.00570 0.00570 -2.84178 D24 0.26337 0.00002 0.00000 0.00569 0.00569 0.26906 D25 0.51877 -0.00001 0.00000 -0.00224 -0.00224 0.51653 D26 0.76077 -0.00001 0.00000 -0.00155 -0.00154 0.75923 D27 0.92108 -0.00001 0.00000 -0.00328 -0.00328 0.91780 D28 -2.63566 -0.00001 0.00000 -0.00237 -0.00237 -2.63803 D29 -2.39366 -0.00000 0.00000 -0.00168 -0.00168 -2.39534 D30 -2.23335 -0.00000 0.00000 -0.00342 -0.00342 -2.23677 D31 -0.00379 -0.00000 0.00000 0.00000 0.00000 -0.00378 D32 3.13127 -0.00000 0.00000 -0.00014 -0.00014 3.13113 D33 -3.13356 -0.00000 0.00000 0.00013 0.00013 -3.13344 D34 0.00149 -0.00000 0.00000 -0.00002 -0.00002 0.00147 D35 -1.55338 0.00002 0.00000 0.00151 0.00151 -1.55187 D36 1.71117 0.00001 0.00000 0.00182 0.00182 1.71298 D37 -0.00492 -0.00000 0.00000 -0.00001 -0.00001 -0.00493 D38 3.13948 0.00000 0.00000 -0.00005 -0.00005 3.13944 D39 -3.13978 -0.00000 0.00000 0.00014 0.00014 -3.13964 D40 0.00462 -0.00000 0.00000 0.00010 0.00010 0.00473 D41 -0.35168 0.00000 0.00000 -0.00567 -0.00567 -0.35735 D42 1.55288 -0.00000 0.00000 0.00067 0.00067 1.55355 D43 -1.56467 -0.00000 0.00000 0.00070 0.00070 -1.56397 D44 -0.04454 0.00001 0.00000 0.00051 0.00051 -0.04403 D45 3.12110 0.00001 0.00000 0.00054 0.00054 3.12164 D46 3.03238 -0.00001 0.00000 0.00094 0.00094 3.03332 D47 -0.08516 -0.00001 0.00000 0.00097 0.00097 -0.08419 D48 -1.64028 0.00000 0.00000 0.00056 0.00056 -1.63971 D49 1.52536 0.00000 0.00000 0.00059 0.00059 1.52596 D50 -0.77487 -0.00002 0.00000 0.00041 0.00041 -0.77446 D51 2.33864 -0.00002 0.00000 0.00038 0.00038 2.33902 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.012766 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-1.829722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013447 0.081536 0.054067 2 6 0 0.026144 -0.000330 1.561556 3 6 0 1.227471 0.001099 2.289128 4 6 0 1.268510 -0.043835 3.672242 5 6 0 0.067845 -0.089077 4.450647 6 8 0 0.052961 -0.135801 5.738397 7 6 0 -1.147581 -0.095084 3.696814 8 6 0 -1.154367 -0.054928 2.307984 9 1 0 -2.111361 -0.063762 1.784929 10 1 0 -2.080666 -0.139029 4.251089 11 1 0 2.212857 -0.075766 4.207862 12 1 0 2.171203 0.029497 1.744380 13 1 0 -0.981117 -0.149795 -0.342878 14 1 0 0.283039 1.079719 -0.322236 15 1 0 0.717956 -0.624487 -0.404334 16 6 0 1.608542 0.741755 6.953854 17 1 0 1.705040 1.466937 6.167363 18 1 0 0.782995 0.808015 7.635288 19 6 0 2.596724 -0.434449 7.055443 20 8 0 3.455961 -0.489483 6.140316 21 8 0 2.412774 -1.210973 8.019002 22 17 0 2.641968 2.451434 8.345417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509763 0.000000 3 C 2.544764 1.404476 0.000000 4 C 3.831722 2.449564 1.384452 0.000000 5 C 4.400226 2.890755 2.454594 1.431627 0.000000 6 O 5.688621 4.179124 3.646324 2.398961 1.288683 7 C 3.827373 2.438429 2.762554 2.416759 1.430231 8 C 2.542155 1.397763 2.382572 2.780585 2.466977 9 H 2.744413 2.150081 3.377311 3.871160 3.443202 10 H 4.695631 3.419280 3.848728 3.400163 2.158338 11 H 4.702783 3.433707 2.158341 1.086140 2.158749 12 H 2.741492 2.153043 1.090040 2.129997 3.429586 13 H 1.095553 2.159580 3.439199 4.603612 4.907331 14 H 1.100297 2.186589 2.979026 4.264901 4.918619 15 H 1.097695 2.175523 2.811708 4.154364 4.927490 16 C 7.112474 5.668470 4.738508 3.391423 3.054517 17 H 6.492550 5.117130 4.173423 2.949342 2.837023 18 H 7.654730 6.173853 5.424951 4.082537 3.384988 19 C 7.480564 6.081048 4.978184 3.655514 3.646844 20 O 7.015654 5.741774 4.476437 3.327902 3.807181 21 O 8.418287 6.990013 5.975410 4.643908 4.414805 22 Cl 9.015100 7.672969 6.684578 5.472780 5.315029 6 7 8 9 10 6 O 0.000000 7 C 2.368759 0.000000 8 C 3.637570 1.389427 0.000000 9 H 4.507704 2.141299 1.090644 0.000000 10 H 2.600858 1.086186 2.154242 2.467499 0.000000 11 H 2.647885 3.399130 3.866286 4.956775 4.294207 12 H 4.523986 3.852512 3.374047 4.283772 4.938663 13 H 6.168584 4.043491 2.658211 2.410895 4.723734 14 H 6.185605 4.424884 3.204936 3.388339 5.290345 15 H 6.197918 4.536509 3.344647 3.621094 5.453524 16 C 2.160388 4.347968 5.463742 6.419060 4.657358 17 H 2.341398 4.084233 5.038559 6.009466 4.536827 18 H 2.240967 4.478201 5.733952 6.585134 4.533238 19 C 2.880023 5.041367 6.062433 7.076850 5.461654 20 O 3.444857 5.226743 6.010884 7.081364 5.860566 21 O 3.453386 5.709873 6.832032 7.787655 5.961312 22 Cl 4.493695 6.515746 7.559405 8.482945 6.765892 11 12 13 14 15 11 H 0.000000 12 H 2.466082 0.000000 13 H 5.560233 3.784960 0.000000 14 H 5.057780 2.989822 1.763582 0.000000 15 H 4.879363 2.675182 1.765208 1.760742 0.000000 16 C 2.928140 5.287960 7.793812 7.403558 7.536757 17 H 2.545084 4.674005 7.225822 6.654842 6.966749 18 H 3.817436 6.102132 8.226824 7.977842 8.166506 19 C 2.895639 5.348243 8.222964 7.878833 7.695074 20 O 2.334705 4.609143 7.863515 7.368474 7.095586 21 O 3.981639 6.400626 9.086564 8.908384 8.612141 22 Cl 4.867262 7.047063 9.766249 9.087044 9.472131 16 17 18 19 20 16 C 0.000000 17 H 1.074137 0.000000 18 H 1.072507 1.854495 0.000000 19 C 1.539572 2.280145 2.273665 0.000000 20 O 2.364476 2.625650 3.326137 1.256492 0.000000 21 O 2.365265 3.331766 2.622924 1.251109 2.266771 22 Cl 2.434629 2.567292 2.580870 3.161392 3.764844 21 22 21 O 0.000000 22 Cl 3.684061 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.954629 0.444569 -0.957513 2 6 0 3.595807 0.123244 -0.383285 3 6 0 2.459553 0.880548 -0.711872 4 6 0 1.196741 0.591558 -0.223508 5 6 0 0.974730 -0.517781 0.653780 6 8 0 -0.179220 -0.825629 1.137863 7 6 0 2.141045 -1.276933 0.983868 8 6 0 3.396141 -0.956974 0.481009 9 1 0 4.251203 -1.570042 0.768272 10 1 0 2.015697 -2.121345 1.655475 11 1 0 0.341304 1.214789 -0.467455 12 1 0 2.574328 1.739760 -1.372756 13 1 0 5.743029 -0.102826 -0.429288 14 1 0 5.041931 0.181552 -2.022339 15 1 0 5.194009 1.513061 -0.880337 16 6 0 -2.026816 -0.412185 0.097321 17 1 0 -1.459068 -0.552435 -0.803657 18 1 0 -2.326247 -1.267037 0.671638 19 6 0 -2.338332 1.005756 0.609848 20 8 0 -1.842193 1.939170 -0.069385 21 8 0 -3.024250 1.062391 1.654636 22 17 0 -3.948934 -0.925515 -1.306021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3367439 0.2660048 0.2619603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.5030992576 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002617 -0.000084 0.000060 Ang= -0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906077 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000003 -0.000001425 0.000000125 2 6 0.000001814 -0.000003848 -0.000000556 3 6 0.000002810 0.000000427 0.000002054 4 6 0.000000155 0.000022094 -0.000006075 5 6 -0.000051359 -0.000072264 -0.000003988 6 8 0.000068187 0.000112122 -0.000031778 7 6 -0.000000601 -0.000014823 0.000002104 8 6 0.000000067 0.000007649 0.000000855 9 1 0.000000031 0.000000454 0.000000080 10 1 -0.000000527 0.000001075 -0.000000941 11 1 -0.000012190 -0.000009490 0.000003477 12 1 -0.000000601 -0.000002201 0.000000453 13 1 0.000000128 -0.000001584 -0.000002181 14 1 -0.000002508 -0.000000128 0.000001398 15 1 0.000001745 0.000000577 0.000001161 16 6 -0.000021154 -0.000024363 -0.000005771 17 1 0.000003396 -0.000007922 0.000013145 18 1 -0.000009977 -0.000011018 0.000016767 19 6 0.000005058 -0.000000516 0.000010626 20 8 0.000016424 0.000002474 0.000003766 21 8 -0.000007216 0.000000988 -0.000005609 22 17 0.000006319 0.000001721 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112122 RMS 0.000021180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050110 RMS 0.000009990 Search for a saddle point. Step number 29 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0 0 0 0 0 Eigenvalues --- -0.00506 0.00036 0.00107 0.00876 0.01452 Eigenvalues --- 0.01616 0.01675 0.01935 0.02057 0.02096 Eigenvalues --- 0.02120 0.02170 0.02176 0.02205 0.02338 Eigenvalues --- 0.02561 0.03929 0.04471 0.04873 0.05761 Eigenvalues --- 0.06857 0.07051 0.10919 0.12465 0.14450 Eigenvalues --- 0.15087 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16044 0.19025 0.20155 0.22095 Eigenvalues --- 0.22720 0.22928 0.24028 0.24957 0.25051 Eigenvalues --- 0.28065 0.31392 0.33506 0.33613 0.33875 Eigenvalues --- 0.34063 0.34167 0.34696 0.34779 0.34861 Eigenvalues --- 0.35223 0.37493 0.38933 0.43381 0.44151 Eigenvalues --- 0.46200 0.48013 0.69944 0.79387 0.82763 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.48775 -0.48605 0.32219 -0.27033 -0.26404 R15 R14 D24 D43 D42 1 0.17917 0.16334 -0.14153 -0.13427 -0.12798 RFO step: Lambda0=1.390173823D-08 Lambda=-4.22561338D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231090 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 -0.00000 0.00000 -0.00001 -0.00001 2.85303 R2 2.07030 0.00000 0.00000 0.00002 0.00002 2.07032 R3 2.07926 -0.00000 0.00000 0.00002 0.00002 2.07928 R4 2.07434 -0.00000 0.00000 -0.00003 -0.00003 2.07431 R5 2.65407 0.00000 0.00000 -0.00002 -0.00002 2.65406 R6 2.64139 0.00000 0.00000 0.00002 0.00002 2.64141 R7 2.61624 -0.00000 0.00000 0.00002 0.00002 2.61626 R8 2.05988 -0.00000 0.00000 -0.00000 -0.00000 2.05988 R9 2.70538 -0.00000 0.00000 0.00000 0.00000 2.70539 R10 2.05251 0.00001 0.00000 0.00002 0.00002 2.05252 R11 2.43526 -0.00001 0.00000 -0.00003 -0.00003 2.43523 R12 2.70275 -0.00000 0.00000 0.00007 0.00007 2.70282 R13 4.08254 -0.00001 0.00000 0.00160 0.00160 4.08414 R14 4.42460 -0.00001 0.00000 0.00081 0.00081 4.42541 R15 4.23481 0.00000 0.00000 0.00090 0.00090 4.23572 R16 2.62564 -0.00000 0.00000 -0.00003 -0.00003 2.62560 R17 2.05259 -0.00000 0.00000 0.00000 0.00000 2.05260 R18 2.06102 -0.00000 0.00000 0.00001 0.00001 2.06102 R19 4.41195 0.00002 0.00000 -0.00131 -0.00131 4.41064 R20 2.02982 -0.00000 0.00000 -0.00000 -0.00000 2.02982 R21 2.02674 0.00001 0.00000 0.00000 0.00000 2.02675 R22 2.90937 -0.00000 0.00000 -0.00001 -0.00001 2.90936 R23 4.60078 0.00000 0.00000 -0.00096 -0.00096 4.59982 R24 2.37443 0.00001 0.00000 -0.00001 -0.00001 2.37442 R25 2.36425 -0.00000 0.00000 -0.00001 -0.00001 2.36425 A1 1.93688 0.00000 0.00000 0.00011 0.00011 1.93699 A2 1.96993 -0.00000 0.00000 0.00002 0.00002 1.96994 A3 1.95703 -0.00000 0.00000 -0.00011 -0.00011 1.95692 A4 1.86510 -0.00000 0.00000 -0.00005 -0.00005 1.86505 A5 1.87080 -0.00000 0.00000 0.00002 0.00002 1.87082 A6 1.85816 0.00000 0.00000 0.00002 0.00002 1.85817 A7 2.12280 -0.00000 0.00000 0.00002 0.00002 2.12282 A8 2.12731 -0.00000 0.00000 -0.00001 -0.00001 2.12730 A9 2.03287 0.00000 0.00000 -0.00002 -0.00002 2.03286 A10 2.14463 -0.00000 0.00000 0.00004 0.00004 2.14468 A11 2.07337 0.00000 0.00000 -0.00002 -0.00002 2.07336 A12 2.06513 0.00000 0.00000 -0.00003 -0.00003 2.06511 A13 2.11690 -0.00000 0.00000 -0.00002 -0.00002 2.11688 A14 2.11693 0.00001 0.00000 -0.00005 -0.00005 2.11689 A15 2.04893 -0.00000 0.00000 0.00006 0.00005 2.04899 A16 2.15815 -0.00002 0.00000 0.00014 0.00013 2.15828 A17 2.01116 0.00001 0.00000 -0.00003 -0.00003 2.01113 A18 2.11381 0.00001 0.00000 -0.00010 -0.00010 2.11371 A19 2.14023 0.00005 0.00000 0.00030 0.00030 2.14053 A20 1.72147 0.00005 0.00000 0.00088 0.00088 1.72235 A21 2.54422 0.00005 0.00000 0.00101 0.00101 2.54523 A22 0.83222 0.00000 0.00000 -0.00018 -0.00018 0.83204 A23 2.13043 -0.00001 0.00000 0.00003 0.00003 2.13046 A24 2.05018 0.00000 0.00000 -0.00002 -0.00002 2.05016 A25 2.10255 0.00000 0.00000 -0.00001 -0.00001 2.10254 A26 2.13033 0.00000 0.00000 -0.00001 -0.00001 2.13032 A27 2.07749 0.00000 0.00000 0.00002 0.00002 2.07750 A28 2.07536 -0.00000 0.00000 -0.00001 -0.00001 2.07536 A29 2.63897 0.00001 0.00000 -0.00032 -0.00033 2.63865 A30 1.76090 0.00000 0.00000 0.00021 0.00021 1.76111 A31 2.72005 0.00001 0.00000 -0.00024 -0.00024 2.71982 A32 2.08594 0.00001 0.00000 -0.00002 -0.00002 2.08592 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 1.47694 -0.00000 0.00000 0.00015 0.00015 1.47708 A35 2.09363 -0.00000 0.00000 -0.00001 -0.00000 2.09362 A36 1.49090 0.00000 0.00000 0.00020 0.00020 1.49110 A37 1.79911 -0.00001 0.00000 0.00003 0.00003 1.79914 A38 2.00902 -0.00000 0.00000 -0.00003 -0.00003 2.00898 A39 2.01598 -0.00000 0.00000 -0.00001 -0.00001 2.01597 A40 2.25788 0.00000 0.00000 0.00005 0.00005 2.25793 A41 1.80387 -0.00001 0.00000 -0.00003 -0.00003 1.80384 D1 2.92636 -0.00000 0.00000 -0.00348 -0.00348 2.92288 D2 -0.23760 -0.00000 0.00000 -0.00366 -0.00366 -0.24125 D3 -1.26376 -0.00000 0.00000 -0.00346 -0.00346 -1.26721 D4 1.85548 -0.00000 0.00000 -0.00364 -0.00364 1.85184 D5 0.83477 -0.00000 0.00000 -0.00351 -0.00351 0.83126 D6 -2.32918 -0.00000 0.00000 -0.00368 -0.00368 -2.33287 D7 3.11655 0.00000 0.00000 -0.00031 -0.00031 3.11625 D8 -0.03518 -0.00000 0.00000 -0.00045 -0.00045 -0.03563 D9 -0.00383 0.00000 0.00000 -0.00014 -0.00014 -0.00397 D10 3.12762 -0.00000 0.00000 -0.00028 -0.00028 3.12735 D11 -3.11164 0.00000 0.00000 0.00021 0.00021 -3.11143 D12 0.02718 0.00000 0.00000 0.00037 0.00037 0.02754 D13 0.00869 0.00000 0.00000 0.00004 0.00004 0.00872 D14 -3.13569 0.00000 0.00000 0.00020 0.00020 -3.13549 D15 -0.00494 -0.00000 0.00000 -0.00007 -0.00007 -0.00501 D16 3.10470 -0.00001 0.00000 -0.00061 -0.00061 3.10409 D17 -3.13644 0.00000 0.00000 0.00007 0.00007 -3.13637 D18 -0.02679 -0.00000 0.00000 -0.00048 -0.00048 -0.02727 D19 3.13785 0.00001 0.00000 0.00046 0.00046 3.13830 D20 0.00853 0.00000 0.00000 0.00035 0.00035 0.00888 D21 0.02700 0.00001 0.00000 0.00099 0.00099 0.02799 D22 -3.10231 0.00001 0.00000 0.00088 0.00088 -3.10143 D23 -2.84178 0.00001 0.00000 0.00664 0.00664 -2.83514 D24 0.26906 0.00001 0.00000 0.00611 0.00611 0.27518 D25 0.51653 -0.00002 0.00000 -0.00419 -0.00419 0.51234 D26 0.75923 -0.00001 0.00000 -0.00322 -0.00322 0.75601 D27 0.91780 -0.00000 0.00000 -0.00573 -0.00573 0.91207 D28 -2.63803 -0.00001 0.00000 -0.00408 -0.00408 -2.64211 D29 -2.39534 -0.00001 0.00000 -0.00310 -0.00310 -2.39844 D30 -2.23677 0.00000 0.00000 -0.00561 -0.00562 -2.24238 D31 -0.00378 -0.00000 0.00000 -0.00045 -0.00045 -0.00423 D32 3.13113 -0.00000 0.00000 -0.00034 -0.00034 3.13078 D33 -3.13344 -0.00001 0.00000 -0.00056 -0.00056 -3.13399 D34 0.00147 -0.00000 0.00000 -0.00045 -0.00045 0.00102 D35 -1.55187 0.00002 0.00000 0.00250 0.00250 -1.54937 D36 1.71298 0.00000 0.00000 0.00228 0.00228 1.71526 D37 -0.00493 0.00000 0.00000 0.00027 0.00027 -0.00466 D38 3.13944 0.00000 0.00000 0.00011 0.00011 3.13954 D39 -3.13964 -0.00000 0.00000 0.00016 0.00016 -3.13948 D40 0.00473 -0.00000 0.00000 -0.00000 -0.00000 0.00473 D41 -0.35735 0.00001 0.00000 -0.00691 -0.00691 -0.36426 D42 1.55355 -0.00001 0.00000 -0.00016 -0.00016 1.55339 D43 -1.56397 -0.00001 0.00000 -0.00020 -0.00020 -1.56417 D44 -0.04403 -0.00001 0.00000 0.00011 0.00011 -0.04393 D45 3.12164 -0.00001 0.00000 0.00006 0.00006 3.12170 D46 3.03332 0.00000 0.00000 -0.00035 -0.00035 3.03297 D47 -0.08419 0.00000 0.00000 -0.00039 -0.00040 -0.08459 D48 -1.63971 0.00000 0.00000 -0.00009 -0.00009 -1.63981 D49 1.52596 0.00000 0.00000 -0.00014 -0.00014 1.52582 D50 -0.77446 -0.00002 0.00000 0.00099 0.00099 -0.77347 D51 2.33902 -0.00002 0.00000 0.00104 0.00104 2.34006 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010746 0.001800 NO RMS Displacement 0.002311 0.001200 NO Predicted change in Energy=-2.042642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013827 0.080528 0.053934 2 6 0 0.026088 -0.000551 1.561466 3 6 0 1.227138 0.002514 2.289475 4 6 0 1.267764 -0.041314 3.672647 5 6 0 0.066867 -0.086944 4.450675 6 8 0 0.051399 -0.132192 5.738456 7 6 0 -1.148294 -0.094992 3.696361 8 6 0 -1.154641 -0.055799 2.307520 9 1 0 -2.111448 -0.066091 1.784141 10 1 0 -2.081530 -0.139625 4.250332 11 1 0 2.211989 -0.072554 4.208541 12 1 0 2.171038 0.031201 1.745034 13 1 0 -0.979439 -0.155482 -0.343540 14 1 0 0.279120 1.079739 -0.322732 15 1 0 0.721812 -0.622530 -0.403632 16 6 0 1.609604 0.742007 6.954479 17 1 0 1.706803 1.467487 6.168353 18 1 0 0.784295 0.808941 7.636140 19 6 0 2.595995 -0.435795 7.054852 20 8 0 3.454696 -0.491546 6.139273 21 8 0 2.411306 -1.212610 8.018031 22 17 0 2.645953 2.448803 8.346521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509760 0.000000 3 C 2.544769 1.404466 0.000000 4 C 3.831747 2.449593 1.384463 0.000000 5 C 4.400249 2.890788 2.454591 1.431629 0.000000 6 O 5.688625 4.179141 3.646366 2.399035 1.288669 7 C 3.827349 2.438415 2.762519 2.416770 1.430270 8 C 2.542154 1.397773 2.382560 2.780616 2.467016 9 H 2.744431 2.150103 3.377310 3.871194 3.443239 10 H 4.695609 3.419269 3.848694 3.400170 2.158361 11 H 4.702777 3.433709 2.158329 1.086149 2.158792 12 H 2.741498 2.153024 1.090039 2.129989 3.429575 13 H 1.095565 2.159661 3.438998 4.603554 4.907540 14 H 1.100309 2.186608 2.980398 4.265821 4.918497 15 H 1.097680 2.175431 2.810490 4.153544 4.927484 16 C 7.113479 5.669524 4.738713 3.391293 3.055525 17 H 6.494300 5.118920 4.173958 2.949200 2.838320 18 H 7.655982 6.175097 5.425244 4.082396 3.385927 19 C 7.479775 6.080390 4.977420 3.655013 3.646906 20 O 7.014143 5.740448 4.475161 3.327105 3.806896 21 O 8.417063 6.988961 5.974541 4.643488 4.414697 22 Cl 9.016862 7.674633 6.684697 5.472219 5.315949 6 7 8 9 10 6 O 0.000000 7 C 2.368713 0.000000 8 C 3.637539 1.389409 0.000000 9 H 4.507647 2.141282 1.090647 0.000000 10 H 2.600760 1.086189 2.154222 2.467469 0.000000 11 H 2.648084 3.399167 3.866311 4.956800 4.294247 12 H 4.524045 3.852475 3.374032 4.283769 4.938626 13 H 6.168780 4.043881 2.658712 2.411734 4.724248 14 H 6.185356 4.423868 3.203644 3.386245 5.288897 15 H 6.197994 4.537129 3.345535 3.622615 5.454476 16 C 2.161236 4.349931 5.465508 6.421188 4.659845 17 H 2.341826 4.087012 5.041259 6.012671 4.540163 18 H 2.241444 4.480386 5.735978 6.587633 4.536124 19 C 2.880980 5.041360 6.062081 7.076517 5.461894 20 O 3.445610 5.226145 6.009842 7.080265 5.860184 21 O 3.454407 5.709348 6.831115 7.786604 5.960909 22 Cl 4.493912 6.518527 7.562214 8.486601 6.769624 11 12 13 14 15 11 H 0.000000 12 H 2.466031 0.000000 13 H 5.559994 3.784507 0.000000 14 H 5.059269 2.992397 1.763568 0.000000 15 H 4.878037 2.672898 1.765220 1.760750 0.000000 16 C 2.926868 5.287605 7.795493 7.405542 7.536042 17 H 2.543187 4.673776 7.228739 6.657537 6.966302 18 H 3.816252 6.101890 8.228983 7.979485 8.166453 19 C 2.894976 5.347227 8.221831 7.879943 7.692621 20 O 2.334010 4.607644 7.861384 7.369581 7.091926 21 O 3.981415 6.399631 9.084632 8.908951 8.609703 22 Cl 4.865022 7.046274 9.769489 9.090224 9.471039 16 17 18 19 20 16 C 0.000000 17 H 1.074134 0.000000 18 H 1.072510 1.854483 0.000000 19 C 1.539565 2.280138 2.273658 0.000000 20 O 2.364441 2.625602 3.326097 1.256487 0.000000 21 O 2.365248 3.331750 2.622914 1.251105 2.266788 22 Cl 2.434122 2.566983 2.580612 3.160982 3.764526 21 22 21 O 0.000000 22 Cl 3.683600 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.954691 0.453579 -0.953710 2 6 0 3.595975 0.126871 -0.382284 3 6 0 2.458982 0.884984 -0.706378 4 6 0 1.196197 0.591101 -0.220842 5 6 0 0.974987 -0.524565 0.648593 6 8 0 -0.178892 -0.837579 1.129482 7 6 0 2.142147 -1.284299 0.974495 8 6 0 3.397133 -0.959415 0.474578 9 1 0 4.252800 -1.573276 0.758339 10 1 0 2.017469 -2.133298 1.640426 11 1 0 0.340283 1.215303 -0.460638 12 1 0 2.573129 1.748938 -1.361160 13 1 0 5.743893 -0.093653 -0.426489 14 1 0 5.043963 0.194526 -2.019356 15 1 0 5.191192 1.522396 -0.872480 16 6 0 -2.027660 -0.413242 0.093656 17 1 0 -1.460517 -0.546436 -0.808770 18 1 0 -2.327250 -1.272614 0.661109 19 6 0 -2.337538 1.000618 0.618285 20 8 0 -1.840934 1.939221 -0.053405 21 8 0 -3.022802 1.049083 1.663909 22 17 0 -3.950790 -0.913028 -1.312308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375058 0.2659338 0.2619411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4952032283 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.004068 -0.000082 0.000034 Ang= -0.47 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906146 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001798 0.000000654 0.000000410 2 6 -0.000000508 -0.000007316 -0.000003003 3 6 0.000005132 -0.000002293 0.000003361 4 6 0.000002383 0.000007339 -0.000005646 5 6 -0.000074971 -0.000063064 0.000020229 6 8 0.000097338 0.000092102 -0.000055129 7 6 -0.000001516 0.000000131 -0.000000540 8 6 -0.000000209 0.000000938 0.000001096 9 1 0.000000199 0.000000011 -0.000000444 10 1 0.000000102 0.000002004 -0.000000234 11 1 -0.000019908 -0.000007181 -0.000005770 12 1 -0.000000066 -0.000002229 -0.000000607 13 1 0.000000783 -0.000001162 0.000000466 14 1 -0.000001340 0.000003709 -0.000005678 15 1 -0.000000364 0.000002654 0.000004839 16 6 0.000006214 0.000028867 0.000033554 17 1 -0.000009892 -0.000019102 0.000005509 18 1 -0.000022806 -0.000022611 0.000002722 19 6 -0.000006503 0.000001586 0.000005504 20 8 0.000024840 0.000001514 0.000011691 21 8 -0.000003128 -0.000004157 -0.000004925 22 17 0.000002424 -0.000012394 -0.000007406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097338 RMS 0.000023487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055743 RMS 0.000011448 Search for a saddle point. Step number 30 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0 0 0 0 0 0 Eigenvalues --- -0.00518 0.00028 0.00084 0.00871 0.01448 Eigenvalues --- 0.01608 0.01656 0.01935 0.02058 0.02097 Eigenvalues --- 0.02119 0.02169 0.02176 0.02204 0.02338 Eigenvalues --- 0.02561 0.03929 0.04471 0.04869 0.05756 Eigenvalues --- 0.06857 0.07051 0.10911 0.12330 0.14311 Eigenvalues --- 0.15086 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16041 0.19024 0.20146 0.22093 Eigenvalues --- 0.22718 0.22928 0.24028 0.24957 0.25051 Eigenvalues --- 0.28064 0.31392 0.33509 0.33613 0.33875 Eigenvalues --- 0.34062 0.34167 0.34696 0.34779 0.34862 Eigenvalues --- 0.35223 0.37492 0.38933 0.43381 0.44151 Eigenvalues --- 0.46199 0.48013 0.69942 0.79385 0.82763 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.48938 0.48734 -0.31017 0.27010 0.26377 R15 R14 D43 D42 A36 1 -0.17980 -0.16283 0.13384 0.12751 -0.12420 RFO step: Lambda0=2.227127307D-08 Lambda=-3.70350662D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226657 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85303 0.00000 0.00000 0.00000 0.00000 2.85303 R2 2.07032 -0.00000 0.00000 -0.00000 -0.00000 2.07031 R3 2.07928 0.00001 0.00000 -0.00000 -0.00000 2.07928 R4 2.07431 -0.00000 0.00000 0.00001 0.00001 2.07432 R5 2.65406 0.00000 0.00000 -0.00000 0.00000 2.65406 R6 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R7 2.61626 -0.00000 0.00000 -0.00001 -0.00001 2.61625 R8 2.05988 0.00000 0.00000 -0.00000 -0.00000 2.05987 R9 2.70539 -0.00000 0.00000 -0.00004 -0.00004 2.70535 R10 2.05252 0.00001 0.00000 -0.00002 -0.00002 2.05250 R11 2.43523 -0.00003 0.00000 0.00001 0.00001 2.43524 R12 2.70282 -0.00000 0.00000 -0.00000 -0.00001 2.70281 R13 4.08414 -0.00000 0.00000 -0.00081 -0.00081 4.08334 R14 4.42541 -0.00002 0.00000 -0.00030 -0.00030 4.42511 R15 4.23572 -0.00000 0.00000 -0.00064 -0.00064 4.23508 R16 2.62560 0.00000 0.00000 0.00000 0.00000 2.62560 R17 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05260 R18 2.06102 0.00000 0.00000 -0.00000 -0.00000 2.06102 R19 4.41064 0.00003 0.00000 -0.00153 -0.00153 4.40911 R20 2.02982 -0.00000 0.00000 -0.00001 -0.00001 2.02981 R21 2.02675 0.00000 0.00000 -0.00002 -0.00001 2.02674 R22 2.90936 -0.00000 0.00000 0.00004 0.00004 2.90940 R23 4.59982 -0.00001 0.00000 0.00062 0.00062 4.60045 R24 2.37442 0.00001 0.00000 0.00001 0.00001 2.37443 R25 2.36425 -0.00000 0.00000 -0.00001 -0.00001 2.36423 A1 1.93699 -0.00000 0.00000 -0.00003 -0.00003 1.93696 A2 1.96994 0.00001 0.00000 0.00001 0.00001 1.96995 A3 1.95692 -0.00001 0.00000 0.00002 0.00002 1.95694 A4 1.86505 -0.00000 0.00000 0.00002 0.00002 1.86507 A5 1.87082 0.00000 0.00000 -0.00002 -0.00002 1.87080 A6 1.85817 -0.00000 0.00000 -0.00000 -0.00000 1.85817 A7 2.12282 -0.00000 0.00000 -0.00000 -0.00000 2.12282 A8 2.12730 0.00000 0.00000 0.00002 0.00002 2.12731 A9 2.03286 0.00000 0.00000 -0.00001 -0.00001 2.03285 A10 2.14468 -0.00000 0.00000 0.00001 0.00000 2.14468 A11 2.07336 0.00000 0.00000 0.00000 0.00001 2.07336 A12 2.06511 0.00000 0.00000 -0.00001 -0.00001 2.06510 A13 2.11688 0.00000 0.00000 -0.00000 -0.00000 2.11688 A14 2.11689 0.00000 0.00000 0.00002 0.00003 2.11691 A15 2.04899 -0.00000 0.00000 -0.00002 -0.00003 2.04896 A16 2.15828 -0.00003 0.00000 0.00008 0.00008 2.15836 A17 2.01113 0.00001 0.00000 0.00001 0.00001 2.01114 A18 2.11371 0.00002 0.00000 -0.00009 -0.00009 2.11362 A19 2.14053 0.00005 0.00000 0.00112 0.00111 2.14164 A20 1.72235 0.00005 0.00000 0.00174 0.00174 1.72410 A21 2.54523 0.00006 0.00000 0.00221 0.00220 2.54743 A22 0.83204 0.00000 0.00000 0.00010 0.00010 0.83214 A23 2.13046 -0.00001 0.00000 -0.00001 -0.00001 2.13045 A24 2.05016 0.00000 0.00000 0.00001 0.00001 2.05017 A25 2.10254 0.00000 0.00000 0.00000 0.00000 2.10255 A26 2.13032 0.00000 0.00000 0.00000 0.00000 2.13032 A27 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A28 2.07536 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A29 2.63865 0.00001 0.00000 -0.00039 -0.00040 2.63825 A30 1.76111 0.00000 0.00000 0.00002 0.00002 1.76113 A31 2.71982 0.00001 0.00000 0.00012 0.00012 2.71994 A32 2.08592 0.00001 0.00000 0.00005 0.00005 2.08597 A33 2.10185 -0.00000 0.00000 0.00004 0.00004 2.10189 A34 1.47708 0.00001 0.00000 0.00000 0.00000 1.47709 A35 2.09362 -0.00001 0.00000 -0.00007 -0.00007 2.09355 A36 1.49110 0.00002 0.00000 -0.00011 -0.00012 1.49099 A37 1.79914 -0.00001 0.00000 -0.00017 -0.00017 1.79898 A38 2.00898 0.00000 0.00000 0.00004 0.00004 2.00902 A39 2.01597 0.00000 0.00000 -0.00002 -0.00002 2.01596 A40 2.25793 -0.00000 0.00000 -0.00002 -0.00002 2.25790 A41 1.80384 -0.00001 0.00000 -0.00044 -0.00045 1.80339 D1 2.92288 -0.00000 0.00000 0.00149 0.00149 2.92437 D2 -0.24125 -0.00000 0.00000 0.00170 0.00170 -0.23955 D3 -1.26721 -0.00000 0.00000 0.00150 0.00150 -1.26572 D4 1.85184 -0.00000 0.00000 0.00171 0.00171 1.85355 D5 0.83126 -0.00000 0.00000 0.00152 0.00152 0.83278 D6 -2.33287 -0.00000 0.00000 0.00173 0.00173 -2.33113 D7 3.11625 -0.00000 0.00000 0.00014 0.00014 3.11639 D8 -0.03563 -0.00000 0.00000 0.00015 0.00015 -0.03548 D9 -0.00397 -0.00000 0.00000 -0.00007 -0.00007 -0.00403 D10 3.12735 -0.00000 0.00000 -0.00006 -0.00006 3.12729 D11 -3.11143 0.00000 0.00000 -0.00017 -0.00017 -3.11160 D12 0.02754 0.00000 0.00000 -0.00018 -0.00018 0.02737 D13 0.00872 0.00000 0.00000 0.00004 0.00004 0.00876 D14 -3.13549 0.00000 0.00000 0.00003 0.00003 -3.13546 D15 -0.00501 -0.00000 0.00000 0.00001 0.00001 -0.00500 D16 3.10409 -0.00000 0.00000 -0.00006 -0.00006 3.10403 D17 -3.13637 -0.00000 0.00000 0.00000 0.00000 -3.13636 D18 -0.02727 -0.00000 0.00000 -0.00007 -0.00007 -0.02734 D19 3.13830 0.00001 0.00000 0.00020 0.00020 3.13850 D20 0.00888 0.00000 0.00000 0.00007 0.00007 0.00895 D21 0.02799 0.00001 0.00000 0.00027 0.00027 0.02826 D22 -3.10143 0.00000 0.00000 0.00014 0.00014 -3.10130 D23 -2.83514 0.00001 0.00000 0.00634 0.00634 -2.82880 D24 0.27518 0.00001 0.00000 0.00627 0.00627 0.28144 D25 0.51234 -0.00001 0.00000 -0.00383 -0.00383 0.50852 D26 0.75601 -0.00000 0.00000 -0.00234 -0.00234 0.75367 D27 0.91207 0.00001 0.00000 -0.00515 -0.00515 0.90691 D28 -2.64211 -0.00001 0.00000 -0.00368 -0.00368 -2.64579 D29 -2.39844 0.00000 0.00000 -0.00220 -0.00220 -2.40064 D30 -2.24238 0.00001 0.00000 -0.00501 -0.00501 -2.24739 D31 -0.00423 -0.00000 0.00000 -0.00009 -0.00009 -0.00432 D32 3.13078 0.00000 0.00000 -0.00002 -0.00002 3.13076 D33 -3.13399 -0.00000 0.00000 -0.00022 -0.00022 -3.13422 D34 0.00102 -0.00000 0.00000 -0.00016 -0.00016 0.00086 D35 -1.54937 0.00002 0.00000 0.00335 0.00335 -1.54602 D36 1.71526 0.00000 0.00000 0.00387 0.00387 1.71913 D37 -0.00466 -0.00000 0.00000 0.00004 0.00004 -0.00462 D38 3.13954 0.00000 0.00000 0.00005 0.00005 3.13960 D39 -3.13948 -0.00000 0.00000 -0.00003 -0.00003 -3.13951 D40 0.00473 -0.00000 0.00000 -0.00002 -0.00002 0.00471 D41 -0.36426 0.00001 0.00000 -0.00507 -0.00507 -0.36933 D42 1.55339 -0.00001 0.00000 0.00070 0.00070 1.55409 D43 -1.56417 -0.00001 0.00000 0.00072 0.00072 -1.56345 D44 -0.04393 0.00000 0.00000 0.00042 0.00042 -0.04351 D45 3.12170 0.00000 0.00000 0.00043 0.00043 3.12213 D46 3.03297 -0.00001 0.00000 0.00075 0.00075 3.03372 D47 -0.08459 -0.00001 0.00000 0.00077 0.00077 -0.08382 D48 -1.63981 0.00000 0.00000 0.00050 0.00050 -1.63930 D49 1.52582 0.00000 0.00000 0.00052 0.00052 1.52634 D50 -0.77347 -0.00002 0.00000 -0.00071 -0.00071 -0.77418 D51 2.34006 -0.00002 0.00000 -0.00073 -0.00073 2.33934 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008402 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-1.739165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013943 0.078602 0.053669 2 6 0 0.026077 -0.000843 1.561289 3 6 0 1.227026 0.004134 2.289453 4 6 0 1.267519 -0.038327 3.672669 5 6 0 0.066585 -0.084441 4.450574 6 8 0 0.050890 -0.128259 5.738409 7 6 0 -1.148475 -0.094540 3.696127 8 6 0 -1.154684 -0.056652 2.307248 9 1 0 -2.111415 -0.068445 1.783762 10 1 0 -2.081733 -0.139622 4.250023 11 1 0 2.211681 -0.068159 4.208732 12 1 0 2.170971 0.033264 1.745115 13 1 0 -0.979439 -0.157299 -0.343574 14 1 0 0.279811 1.077250 -0.324081 15 1 0 0.721542 -0.625357 -0.403119 16 6 0 1.609888 0.742158 6.955369 17 1 0 1.707572 1.469203 6.170756 18 1 0 0.784891 0.808442 7.637458 19 6 0 2.595359 -0.436657 7.053221 20 8 0 3.454260 -0.490971 6.137734 21 8 0 2.409816 -1.215573 8.014528 22 17 0 2.648260 2.445285 8.350967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509761 0.000000 3 C 2.544769 1.404466 0.000000 4 C 3.831748 2.449594 1.384460 0.000000 5 C 4.400242 2.890778 2.454570 1.431610 0.000000 6 O 5.688622 4.179136 3.646384 2.399073 1.288675 7 C 3.827361 2.438418 2.762512 2.416762 1.430267 8 C 2.542165 1.397772 2.382552 2.780608 2.467006 9 H 2.744447 2.150102 3.377304 3.871185 3.443229 10 H 4.695622 3.419271 3.848686 3.400160 2.158364 11 H 4.702780 3.433707 2.158333 1.086137 2.158747 12 H 2.741499 2.153027 1.090039 2.129980 3.429549 13 H 1.095563 2.159640 3.439096 4.603606 4.907477 14 H 1.100308 2.186615 2.979825 4.265453 4.918569 15 H 1.097684 2.175451 2.810999 4.153883 4.927463 16 C 7.114830 5.670679 4.739412 3.391532 3.055985 17 H 6.497761 5.122074 4.176346 2.950717 2.840013 18 H 7.657734 6.176615 5.426191 4.082830 3.386655 19 C 7.478164 6.078853 4.975954 3.653759 3.645892 20 O 7.012563 5.739033 4.473809 3.326149 3.806326 21 O 8.413702 6.985847 5.971864 4.641388 4.412704 22 Cl 9.021418 7.678483 6.687382 5.473687 5.317671 6 7 8 9 10 6 O 0.000000 7 C 2.368656 0.000000 8 C 3.637499 1.389410 0.000000 9 H 4.507591 2.141279 1.090647 0.000000 10 H 2.600673 1.086188 2.154224 2.467467 0.000000 11 H 2.648120 3.399133 3.866289 4.956777 4.294207 12 H 4.524072 3.852467 3.374028 4.283768 4.938618 13 H 6.168706 4.043723 2.658514 2.411394 4.724035 14 H 6.185421 4.424383 3.204279 3.387267 5.289622 15 H 6.198003 4.536799 3.345106 3.621911 5.453991 16 C 2.160808 4.351010 5.466808 6.422670 4.660955 17 H 2.341667 4.089754 5.044546 6.016207 4.542727 18 H 2.241106 4.481894 5.737725 6.589635 4.537739 19 C 2.880653 5.040181 6.060651 7.075062 5.460891 20 O 3.445859 5.225301 6.008629 7.079007 5.859532 21 O 3.453621 5.706727 6.828016 7.783308 5.958454 22 Cl 4.493875 6.521767 7.566282 8.491262 6.772910 11 12 13 14 15 11 H 0.000000 12 H 2.466039 0.000000 13 H 5.560097 3.784708 0.000000 14 H 5.058703 2.991315 1.763576 0.000000 15 H 4.878539 2.673861 1.765208 1.760751 0.000000 16 C 2.926223 5.288108 7.796679 7.407549 7.537015 17 H 2.543058 4.675784 7.232014 6.661459 6.969595 18 H 3.815799 6.102608 8.230577 7.982072 8.167660 19 C 2.893807 5.345739 8.220085 7.878976 7.690501 20 O 2.333200 4.606164 7.859795 7.368276 7.090032 21 O 3.979937 6.397044 9.081016 8.906534 8.605544 22 Cl 4.864783 7.048612 9.773878 9.096017 9.474972 16 17 18 19 20 16 C 0.000000 17 H 1.074130 0.000000 18 H 1.072502 1.854498 0.000000 19 C 1.539588 2.280179 2.273631 0.000000 20 O 2.364496 2.625699 3.326136 1.256495 0.000000 21 O 2.365251 3.331766 2.622823 1.251098 2.266775 22 Cl 2.434451 2.567285 2.580793 3.161097 3.764258 21 22 21 O 0.000000 22 Cl 3.684010 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.955470 0.463190 -0.948112 2 6 0 3.596454 0.130388 -0.380928 3 6 0 2.459072 0.890087 -0.699903 4 6 0 1.196076 0.591022 -0.218103 5 6 0 0.975045 -0.531975 0.641855 6 8 0 -0.179025 -0.850236 1.118843 7 6 0 2.142594 -1.293238 0.962748 8 6 0 3.397775 -0.963078 0.466789 9 1 0 4.253734 -1.578449 0.746368 10 1 0 2.018045 -2.147804 1.621541 11 1 0 0.339820 1.216392 -0.453540 12 1 0 2.573057 1.759525 -1.347413 13 1 0 5.744475 -0.088828 -0.425615 14 1 0 5.045669 0.214555 -2.016158 15 1 0 5.191498 1.531260 -0.856303 16 6 0 -2.028341 -0.414407 0.089682 17 1 0 -1.462918 -0.540523 -0.814832 18 1 0 -2.328355 -1.278243 0.650074 19 6 0 -2.335523 0.995261 0.627092 20 8 0 -1.839280 1.939083 -0.037530 21 8 0 -3.018524 1.035487 1.674535 22 17 0 -3.954832 -0.899180 -1.317507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3389587 0.2658413 0.2618728 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4926090328 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004481 -0.000149 0.000130 Ang= -0.51 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906202 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001959 -0.000000666 -0.000000086 2 6 -0.000006549 -0.000007948 -0.000000750 3 6 0.000005746 0.000002915 0.000004503 4 6 -0.000000469 0.000016903 -0.000002899 5 6 -0.000073523 -0.000051673 0.000007395 6 8 0.000097629 0.000078455 -0.000037547 7 6 0.000000285 0.000000946 0.000004226 8 6 0.000001934 0.000005692 -0.000001017 9 1 0.000000324 -0.000000383 -0.000000109 10 1 -0.000000206 0.000000839 -0.000000581 11 1 -0.000009657 -0.000020990 -0.000013592 12 1 -0.000000246 -0.000002166 0.000000080 13 1 0.000000878 -0.000001112 0.000001545 14 1 -0.000002151 0.000001890 -0.000002336 15 1 0.000001218 0.000002105 0.000001069 16 6 -0.000008754 -0.000014200 0.000002835 17 1 -0.000004575 -0.000008890 0.000012224 18 1 -0.000020803 -0.000010988 0.000009504 19 6 0.000003288 0.000001554 0.000005967 20 8 0.000015732 0.000008596 0.000014522 21 8 -0.000004502 -0.000000769 -0.000000466 22 17 0.000002443 -0.000000112 -0.000004486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097629 RMS 0.000020710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047072 RMS 0.000009431 Search for a saddle point. Step number 31 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0 0 0 0 0 0 0 Eigenvalues --- -0.00524 0.00028 0.00084 0.00870 0.01445 Eigenvalues --- 0.01597 0.01647 0.01935 0.02057 0.02096 Eigenvalues --- 0.02119 0.02169 0.02175 0.02204 0.02337 Eigenvalues --- 0.02560 0.03926 0.04470 0.04865 0.05755 Eigenvalues --- 0.06857 0.07051 0.10899 0.12242 0.14176 Eigenvalues --- 0.15082 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.19024 0.20141 0.22089 Eigenvalues --- 0.22715 0.22928 0.24028 0.24957 0.25051 Eigenvalues --- 0.28062 0.31392 0.33511 0.33613 0.33875 Eigenvalues --- 0.34059 0.34167 0.34696 0.34779 0.34863 Eigenvalues --- 0.35223 0.37492 0.38933 0.43381 0.44151 Eigenvalues --- 0.46197 0.48013 0.69937 0.79385 0.82763 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 0.48893 -0.48840 0.31519 -0.27167 -0.26542 R15 R14 D43 D42 D24 1 0.17910 0.16254 -0.13468 -0.12843 -0.12661 RFO step: Lambda0=5.148056187D-10 Lambda=-2.47440891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258987 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85303 0.00000 0.00000 0.00000 0.00000 2.85304 R2 2.07031 -0.00000 0.00000 -0.00003 -0.00003 2.07029 R3 2.07928 0.00000 0.00000 -0.00005 -0.00005 2.07923 R4 2.07432 -0.00000 0.00000 0.00008 0.00008 2.07440 R5 2.65406 0.00000 0.00000 0.00003 0.00003 2.65408 R6 2.64141 0.00000 0.00000 -0.00003 -0.00003 2.64138 R7 2.61625 -0.00000 0.00000 -0.00003 -0.00003 2.61622 R8 2.05987 -0.00000 0.00000 0.00000 0.00000 2.05988 R9 2.70535 0.00000 0.00000 0.00004 0.00004 2.70539 R10 2.05250 0.00001 0.00000 -0.00002 -0.00002 2.05248 R11 2.43524 -0.00002 0.00000 -0.00005 -0.00005 2.43520 R12 2.70281 -0.00000 0.00000 -0.00001 -0.00001 2.70280 R13 4.08334 -0.00001 0.00000 -0.00019 -0.00020 4.08314 R14 4.42511 -0.00001 0.00000 -0.00001 -0.00001 4.42510 R15 4.23508 -0.00000 0.00000 -0.00055 -0.00055 4.23452 R16 2.62560 0.00000 0.00000 0.00002 0.00002 2.62562 R17 2.05260 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R18 2.06102 -0.00000 0.00000 -0.00000 -0.00000 2.06102 R19 4.40911 0.00003 0.00000 0.00130 0.00130 4.41041 R20 2.02981 -0.00000 0.00000 -0.00002 -0.00002 2.02980 R21 2.02674 0.00001 0.00000 0.00001 0.00001 2.02675 R22 2.90940 -0.00001 0.00000 0.00002 0.00002 2.90942 R23 4.60045 -0.00000 0.00000 0.00006 0.00006 4.60051 R24 2.37443 0.00000 0.00000 -0.00001 -0.00000 2.37443 R25 2.36423 0.00000 0.00000 -0.00001 -0.00001 2.36423 A1 1.93696 -0.00000 0.00000 -0.00015 -0.00015 1.93681 A2 1.96995 0.00000 0.00000 -0.00010 -0.00010 1.96985 A3 1.95694 -0.00000 0.00000 0.00026 0.00026 1.95720 A4 1.86507 -0.00000 0.00000 0.00008 0.00008 1.86515 A5 1.87080 0.00000 0.00000 -0.00007 -0.00007 1.87074 A6 1.85817 -0.00000 0.00000 -0.00002 -0.00002 1.85814 A7 2.12282 -0.00000 0.00000 -0.00002 -0.00002 2.12281 A8 2.12731 0.00000 0.00000 0.00004 0.00004 2.12735 A9 2.03285 0.00000 0.00000 -0.00001 -0.00001 2.03284 A10 2.14468 -0.00000 0.00000 -0.00000 -0.00001 2.14468 A11 2.07336 0.00000 0.00000 0.00002 0.00002 2.07338 A12 2.06510 0.00000 0.00000 -0.00001 -0.00001 2.06509 A13 2.11688 -0.00000 0.00000 0.00001 0.00001 2.11689 A14 2.11691 0.00000 0.00000 -0.00005 -0.00005 2.11687 A15 2.04896 -0.00000 0.00000 0.00004 0.00003 2.04899 A16 2.15836 -0.00002 0.00000 0.00002 0.00002 2.15838 A17 2.01114 0.00001 0.00000 -0.00001 -0.00001 2.01113 A18 2.11362 0.00002 0.00000 -0.00001 -0.00001 2.11361 A19 2.14164 0.00004 0.00000 0.00151 0.00151 2.14316 A20 1.72410 0.00004 0.00000 0.00201 0.00201 1.72610 A21 2.54743 0.00005 0.00000 0.00231 0.00231 2.54974 A22 0.83214 0.00000 0.00000 0.00006 0.00006 0.83220 A23 2.13045 -0.00001 0.00000 -0.00001 -0.00001 2.13043 A24 2.05017 0.00000 0.00000 0.00001 0.00001 2.05019 A25 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A26 2.13032 0.00000 0.00000 0.00002 0.00002 2.13035 A27 2.07750 -0.00000 0.00000 -0.00002 -0.00002 2.07749 A28 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 A29 2.63825 0.00001 0.00000 -0.00043 -0.00043 2.63782 A30 1.76113 0.00001 0.00000 0.00020 0.00019 1.76132 A31 2.71994 -0.00000 0.00000 -0.00006 -0.00006 2.71988 A32 2.08597 0.00000 0.00000 0.00003 0.00003 2.08599 A33 2.10189 0.00000 0.00000 -0.00001 -0.00001 2.10187 A34 1.47709 -0.00000 0.00000 0.00001 0.00001 1.47710 A35 2.09355 -0.00001 0.00000 -0.00001 -0.00001 2.09354 A36 1.49099 0.00001 0.00000 0.00007 0.00007 1.49105 A37 1.79898 -0.00000 0.00000 -0.00015 -0.00015 1.79883 A38 2.00902 -0.00000 0.00000 -0.00001 -0.00001 2.00902 A39 2.01596 -0.00000 0.00000 -0.00001 -0.00001 2.01594 A40 2.25790 0.00000 0.00000 0.00002 0.00002 2.25792 A41 1.80339 -0.00001 0.00000 -0.00016 -0.00017 1.80323 D1 2.92437 -0.00000 0.00000 0.00627 0.00627 2.93064 D2 -0.23955 -0.00000 0.00000 0.00698 0.00698 -0.23257 D3 -1.26572 -0.00000 0.00000 0.00620 0.00620 -1.25951 D4 1.85355 -0.00000 0.00000 0.00691 0.00691 1.86046 D5 0.83278 -0.00000 0.00000 0.00629 0.00629 0.83907 D6 -2.33113 -0.00000 0.00000 0.00699 0.00699 -2.32414 D7 3.11639 -0.00000 0.00000 0.00069 0.00069 3.11708 D8 -0.03548 -0.00000 0.00000 0.00068 0.00068 -0.03480 D9 -0.00403 0.00000 0.00000 0.00002 0.00002 -0.00401 D10 3.12729 -0.00000 0.00000 0.00001 0.00001 3.12730 D11 -3.11160 0.00000 0.00000 -0.00072 -0.00072 -3.11232 D12 0.02737 0.00000 0.00000 -0.00072 -0.00072 0.02665 D13 0.00876 0.00000 0.00000 -0.00005 -0.00005 0.00871 D14 -3.13546 -0.00000 0.00000 -0.00005 -0.00005 -3.13551 D15 -0.00500 -0.00000 0.00000 -0.00002 -0.00002 -0.00501 D16 3.10403 -0.00000 0.00000 -0.00008 -0.00008 3.10394 D17 -3.13636 0.00000 0.00000 -0.00001 -0.00001 -3.13637 D18 -0.02734 -0.00000 0.00000 -0.00007 -0.00007 -0.02741 D19 3.13850 0.00000 0.00000 0.00030 0.00030 3.13880 D20 0.00895 0.00000 0.00000 0.00004 0.00004 0.00899 D21 0.02826 0.00001 0.00000 0.00036 0.00036 0.02862 D22 -3.10130 0.00000 0.00000 0.00010 0.00010 -3.10119 D23 -2.82880 0.00000 0.00000 0.00239 0.00239 -2.82641 D24 0.28144 0.00000 0.00000 0.00233 0.00233 0.28377 D25 0.50852 -0.00001 0.00000 -0.00243 -0.00243 0.50608 D26 0.75367 -0.00000 0.00000 -0.00128 -0.00128 0.75238 D27 0.90691 0.00001 0.00000 -0.00313 -0.00313 0.90378 D28 -2.64579 -0.00001 0.00000 -0.00216 -0.00216 -2.64795 D29 -2.40064 0.00000 0.00000 -0.00101 -0.00101 -2.40165 D30 -2.24739 0.00001 0.00000 -0.00286 -0.00286 -2.25025 D31 -0.00432 -0.00000 0.00000 -0.00007 -0.00007 -0.00439 D32 3.13076 0.00000 0.00000 0.00011 0.00011 3.13087 D33 -3.13422 -0.00000 0.00000 -0.00032 -0.00032 -3.13454 D34 0.00086 -0.00000 0.00000 -0.00014 -0.00014 0.00072 D35 -1.54602 0.00001 0.00000 0.00263 0.00263 -1.54339 D36 1.71913 -0.00000 0.00000 0.00294 0.00294 1.72207 D37 -0.00462 -0.00000 0.00000 0.00008 0.00008 -0.00455 D38 3.13960 0.00000 0.00000 0.00008 0.00008 3.13967 D39 -3.13951 -0.00000 0.00000 -0.00011 -0.00011 -3.13962 D40 0.00471 -0.00000 0.00000 -0.00011 -0.00011 0.00460 D41 -0.36933 0.00001 0.00000 -0.00082 -0.00082 -0.37015 D42 1.55409 -0.00001 0.00000 0.00031 0.00031 1.55440 D43 -1.56345 -0.00001 0.00000 0.00030 0.00030 -1.56315 D44 -0.04351 -0.00001 0.00000 0.00009 0.00009 -0.04341 D45 3.12213 -0.00001 0.00000 0.00008 0.00008 3.12222 D46 3.03372 -0.00000 0.00000 0.00019 0.00019 3.03391 D47 -0.08382 -0.00000 0.00000 0.00018 0.00018 -0.08364 D48 -1.63930 -0.00000 0.00000 0.00018 0.00017 -1.63913 D49 1.52634 0.00000 0.00000 0.00016 0.00016 1.52650 D50 -0.77418 -0.00001 0.00000 -0.00128 -0.00128 -0.77546 D51 2.33934 -0.00002 0.00000 -0.00127 -0.00127 2.33807 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011737 0.001800 NO RMS Displacement 0.002590 0.001200 NO Predicted change in Energy=-1.234143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013663 0.076948 0.053106 2 6 0 0.025933 -0.000840 1.560814 3 6 0 1.226952 0.005500 2.288881 4 6 0 1.267591 -0.036229 3.672099 5 6 0 0.066751 -0.082924 4.450151 6 8 0 0.051179 -0.125784 5.737994 7 6 0 -1.148356 -0.094442 3.695815 8 6 0 -1.154699 -0.057226 2.306908 9 1 0 -2.111461 -0.070029 1.783504 10 1 0 -2.081539 -0.139895 4.249805 11 1 0 2.211836 -0.065081 4.208047 12 1 0 2.170837 0.035125 1.744462 13 1 0 -0.981268 -0.153664 -0.343327 14 1 0 0.285101 1.073636 -0.325774 15 1 0 0.716932 -0.631568 -0.403427 16 6 0 1.609979 0.742225 6.956741 17 1 0 1.707819 1.470825 6.173602 18 1 0 0.784789 0.807062 7.638746 19 6 0 2.595616 -0.436626 7.052595 20 8 0 3.454895 -0.488924 6.137348 21 8 0 2.409806 -1.217513 8.012246 22 17 0 2.647986 2.442620 8.355993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509763 0.000000 3 C 2.544772 1.404481 0.000000 4 C 3.831743 2.449590 1.384444 0.000000 5 C 4.400270 2.890790 2.454582 1.431628 0.000000 6 O 5.688625 4.179124 3.646377 2.399083 1.288651 7 C 3.827400 2.438431 2.762525 2.416765 1.430259 8 C 2.542183 1.397758 2.382546 2.780590 2.467001 9 H 2.744455 2.150077 3.377294 3.871166 3.443222 10 H 4.695654 3.419275 3.848698 3.400170 2.158364 11 H 4.702730 3.433677 2.158281 1.086127 2.158778 12 H 2.741502 2.153051 1.090040 2.129960 3.429557 13 H 1.095549 2.159528 3.439489 4.603781 4.907216 14 H 1.100279 2.186523 2.977317 4.263810 4.918817 15 H 1.097727 2.175670 2.813272 4.155427 4.927572 16 C 7.116951 5.672510 4.741139 3.392947 3.057028 17 H 6.501810 5.125656 4.179650 2.953393 2.842099 18 H 7.659610 6.178173 5.427621 4.083935 3.387446 19 C 7.478173 6.078884 4.976112 3.654000 3.645953 20 O 7.012866 5.739396 4.474247 3.326663 3.806703 21 O 8.412196 6.984562 5.970914 4.640793 4.411997 22 Cl 9.026294 7.682455 6.690945 5.476225 5.319469 6 7 8 9 10 6 O 0.000000 7 C 2.368620 0.000000 8 C 3.637471 1.389421 0.000000 9 H 4.507562 2.141285 1.090646 0.000000 10 H 2.600652 1.086186 2.154232 2.467471 0.000000 11 H 2.648181 3.399138 3.866259 4.956746 4.294230 12 H 4.524062 3.852481 3.374028 4.283767 4.938630 13 H 6.168402 4.043030 2.657653 2.409925 4.723096 14 H 6.185677 4.426328 3.206694 3.391243 5.292406 15 H 6.198073 4.535592 3.343470 3.619089 5.452132 16 C 2.160704 4.352248 5.468411 6.424271 4.661861 17 H 2.341660 4.092337 5.047800 6.019476 4.544738 18 H 2.240813 4.482908 5.739086 6.591010 4.538445 19 C 2.880791 5.040078 6.060557 7.074905 5.460719 20 O 3.446250 5.225574 6.008910 7.079248 5.859756 21 O 3.453580 5.705557 6.826628 7.781761 5.957298 22 Cl 4.493776 6.524274 7.569748 8.494901 6.774848 11 12 13 14 15 11 H 0.000000 12 H 2.465963 0.000000 13 H 5.560464 3.785534 0.000000 14 H 5.056136 2.986700 1.763594 0.000000 15 H 4.880712 2.678012 1.765187 1.760746 0.000000 16 C 2.927335 5.289840 7.797959 7.409464 7.540353 17 H 2.544887 4.678986 7.234675 6.665116 6.975617 18 H 3.816646 6.104064 8.231369 7.984630 8.170117 19 C 2.894267 5.345957 8.220329 7.877797 7.691536 20 O 2.333890 4.606613 7.860731 7.366215 7.092146 21 O 3.979852 6.396196 9.080019 8.904286 8.604227 22 Cl 4.866646 7.052378 9.777031 9.101121 9.481932 16 17 18 19 20 16 C 0.000000 17 H 1.074121 0.000000 18 H 1.072508 1.854511 0.000000 19 C 1.539596 2.280172 2.273637 0.000000 20 O 2.364497 2.625682 3.326145 1.256492 0.000000 21 O 2.365246 3.331750 2.622801 1.251096 2.266781 22 Cl 2.434482 2.567319 2.580891 3.160957 3.763965 21 22 21 O 0.000000 22 Cl 3.683947 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.956920 0.469041 -0.943603 2 6 0 3.597411 0.132250 -0.379962 3 6 0 2.460021 0.893265 -0.695826 4 6 0 1.196756 0.591238 -0.216631 5 6 0 0.975390 -0.536393 0.637187 6 8 0 -0.178980 -0.857743 1.111301 7 6 0 2.142932 -1.298941 0.955003 8 6 0 3.398398 -0.965755 0.461767 9 1 0 4.254332 -1.582340 0.738729 10 1 0 2.018133 -2.157096 1.609062 11 1 0 0.340531 1.217631 -0.449402 12 1 0 2.574221 1.766166 -1.338623 13 1 0 5.744894 -0.090475 -0.427592 14 1 0 5.046342 0.232446 -2.014416 15 1 0 5.195216 1.535540 -0.839679 16 6 0 -2.029290 -0.414970 0.087118 17 1 0 -1.465379 -0.536966 -0.818894 18 1 0 -2.329116 -1.281372 0.643648 19 6 0 -2.334635 0.992228 0.632016 20 8 0 -1.838855 1.938996 -0.028746 21 8 0 -3.015885 1.027701 1.680768 22 17 0 -3.958402 -0.890997 -1.319520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3403400 0.2657094 0.2617330 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4494879240 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002716 -0.000103 0.000102 Ang= -0.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906229 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002196 0.000000227 -0.000000100 2 6 -0.000007736 -0.000007013 -0.000001083 3 6 0.000005163 0.000000501 0.000004513 4 6 0.000001816 0.000009830 -0.000005238 5 6 -0.000056119 -0.000029184 0.000009520 6 8 0.000069200 0.000046956 -0.000029023 7 6 0.000000839 0.000005078 0.000003788 8 6 0.000002071 0.000003341 -0.000001785 9 1 0.000000238 -0.000000576 -0.000000136 10 1 0.000000030 0.000001006 -0.000000195 11 1 -0.000008314 -0.000016756 -0.000005958 12 1 0.000000013 -0.000001792 -0.000000005 13 1 0.000000987 -0.000001762 0.000002315 14 1 -0.000002302 0.000002461 -0.000003366 15 1 0.000001292 0.000002902 0.000001055 16 6 0.000007164 -0.000010099 0.000005804 17 1 -0.000006726 -0.000007301 0.000007524 18 1 -0.000016688 -0.000007328 0.000005769 19 6 0.000000084 0.000003007 0.000001785 20 8 0.000011862 0.000007935 0.000009907 21 8 -0.000002933 -0.000002363 0.000000921 22 17 -0.000002137 0.000000929 -0.000006014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069200 RMS 0.000014454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030730 RMS 0.000006649 Search for a saddle point. Step number 32 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00524 0.00032 0.00089 0.00871 0.01440 Eigenvalues --- 0.01575 0.01641 0.01934 0.02057 0.02095 Eigenvalues --- 0.02119 0.02169 0.02175 0.02198 0.02336 Eigenvalues --- 0.02560 0.03914 0.04470 0.04862 0.05745 Eigenvalues --- 0.06857 0.07051 0.10869 0.12168 0.14010 Eigenvalues --- 0.15074 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.19024 0.20125 0.22080 Eigenvalues --- 0.22711 0.22928 0.24028 0.24958 0.25051 Eigenvalues --- 0.28060 0.31392 0.33512 0.33613 0.33875 Eigenvalues --- 0.34054 0.34167 0.34696 0.34779 0.34864 Eigenvalues --- 0.35223 0.37492 0.38932 0.43380 0.44151 Eigenvalues --- 0.46196 0.48012 0.69928 0.79385 0.82763 Eigenvectors required to have negative eigenvalues: R13 R23 R19 D47 D46 1 -0.48922 0.48852 -0.30963 0.27092 0.26465 R15 R14 D43 D42 A36 1 -0.17838 -0.16264 0.13365 0.12738 -0.12457 RFO step: Lambda0=4.255419962D-10 Lambda=-7.27822384D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107785 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 0.00000 0.00000 0.00000 0.00000 2.85304 R2 2.07029 -0.00000 0.00000 -0.00002 -0.00002 2.07027 R3 2.07923 0.00000 0.00000 -0.00002 -0.00002 2.07921 R4 2.07440 -0.00000 0.00000 0.00003 0.00003 2.07443 R5 2.65408 0.00000 0.00000 0.00002 0.00002 2.65411 R6 2.64138 0.00000 0.00000 -0.00002 -0.00002 2.64136 R7 2.61622 -0.00000 0.00000 -0.00003 -0.00003 2.61619 R8 2.05988 0.00000 0.00000 0.00000 0.00000 2.05988 R9 2.70539 0.00000 0.00000 0.00002 0.00002 2.70540 R10 2.05248 0.00001 0.00000 -0.00001 -0.00001 2.05247 R11 2.43520 -0.00002 0.00000 -0.00002 -0.00002 2.43518 R12 2.70280 -0.00000 0.00000 -0.00003 -0.00003 2.70277 R13 4.08314 -0.00000 0.00000 -0.00027 -0.00027 4.08287 R14 4.42510 -0.00001 0.00000 -0.00017 -0.00017 4.42492 R15 4.23452 -0.00000 0.00000 -0.00040 -0.00040 4.23413 R16 2.62562 0.00000 0.00000 0.00002 0.00002 2.62565 R17 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R18 2.06102 -0.00000 0.00000 -0.00000 -0.00000 2.06102 R19 4.41041 0.00002 0.00000 0.00094 0.00094 4.41135 R20 2.02980 -0.00000 0.00000 -0.00001 -0.00001 2.02979 R21 2.02675 0.00001 0.00000 0.00001 0.00001 2.02676 R22 2.90942 -0.00000 0.00000 0.00001 0.00001 2.90942 R23 4.60051 -0.00000 0.00000 0.00019 0.00019 4.60069 R24 2.37443 0.00000 0.00000 0.00000 0.00000 2.37443 R25 2.36423 0.00000 0.00000 0.00000 0.00000 2.36423 A1 1.93681 -0.00000 0.00000 -0.00008 -0.00008 1.93673 A2 1.96985 0.00000 0.00000 -0.00003 -0.00003 1.96982 A3 1.95720 -0.00000 0.00000 0.00011 0.00011 1.95732 A4 1.86515 -0.00000 0.00000 0.00003 0.00003 1.86518 A5 1.87074 0.00000 0.00000 -0.00002 -0.00002 1.87071 A6 1.85814 -0.00000 0.00000 -0.00001 -0.00001 1.85813 A7 2.12281 -0.00000 0.00000 -0.00002 -0.00002 2.12279 A8 2.12735 0.00000 0.00000 0.00002 0.00002 2.12737 A9 2.03284 0.00000 0.00000 0.00000 0.00000 2.03284 A10 2.14468 -0.00000 0.00000 -0.00002 -0.00002 2.14465 A11 2.07338 0.00000 0.00000 0.00001 0.00001 2.07339 A12 2.06509 0.00000 0.00000 0.00001 0.00001 2.06510 A13 2.11689 -0.00000 0.00000 0.00002 0.00002 2.11691 A14 2.11687 0.00000 0.00000 0.00004 0.00004 2.11691 A15 2.04899 -0.00000 0.00000 -0.00006 -0.00006 2.04893 A16 2.15838 -0.00002 0.00000 -0.00006 -0.00006 2.15832 A17 2.01113 0.00000 0.00000 0.00001 0.00001 2.01114 A18 2.11361 0.00001 0.00000 0.00005 0.00005 2.11366 A19 2.14316 0.00003 0.00000 0.00066 0.00066 2.14381 A20 1.72610 0.00003 0.00000 0.00078 0.00078 1.72688 A21 2.54974 0.00003 0.00000 0.00090 0.00090 2.55064 A22 0.83220 0.00000 0.00000 0.00006 0.00006 0.83226 A23 2.13043 -0.00000 0.00000 -0.00003 -0.00003 2.13041 A24 2.05019 0.00000 0.00000 0.00002 0.00002 2.05021 A25 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A26 2.13035 0.00000 0.00000 0.00002 0.00002 2.13037 A27 2.07749 -0.00000 0.00000 -0.00001 -0.00001 2.07747 A28 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A29 2.63782 0.00001 0.00000 0.00011 0.00011 2.63793 A30 1.76132 0.00001 0.00000 0.00017 0.00017 1.76149 A31 2.71988 -0.00001 0.00000 -0.00011 -0.00011 2.71976 A32 2.08599 0.00000 0.00000 0.00001 0.00001 2.08600 A33 2.10187 0.00000 0.00000 0.00000 0.00000 2.10187 A34 1.47710 -0.00000 0.00000 -0.00006 -0.00006 1.47703 A35 2.09354 -0.00001 0.00000 -0.00000 -0.00000 2.09354 A36 1.49105 0.00000 0.00000 0.00001 0.00001 1.49106 A37 1.79883 0.00000 0.00000 -0.00006 -0.00006 1.79877 A38 2.00902 -0.00000 0.00000 0.00001 0.00001 2.00903 A39 2.01594 -0.00000 0.00000 -0.00001 -0.00001 2.01593 A40 2.25792 0.00000 0.00000 0.00000 0.00000 2.25792 A41 1.80323 -0.00001 0.00000 -0.00015 -0.00015 1.80307 D1 2.93064 -0.00000 0.00000 0.00272 0.00272 2.93336 D2 -0.23257 -0.00000 0.00000 0.00295 0.00295 -0.22961 D3 -1.25951 -0.00000 0.00000 0.00268 0.00268 -1.25683 D4 1.86046 -0.00000 0.00000 0.00292 0.00292 1.86338 D5 0.83907 -0.00000 0.00000 0.00273 0.00273 0.84180 D6 -2.32414 -0.00000 0.00000 0.00296 0.00296 -2.32118 D7 3.11708 -0.00000 0.00000 0.00024 0.00024 3.11732 D8 -0.03480 -0.00000 0.00000 0.00026 0.00026 -0.03454 D9 -0.00401 0.00000 0.00000 0.00002 0.00002 -0.00400 D10 3.12730 -0.00000 0.00000 0.00003 0.00003 3.12733 D11 -3.11232 0.00000 0.00000 -0.00023 -0.00023 -3.11255 D12 0.02665 0.00000 0.00000 -0.00027 -0.00027 0.02638 D13 0.00871 0.00000 0.00000 -0.00001 -0.00001 0.00871 D14 -3.13551 -0.00000 0.00000 -0.00004 -0.00004 -3.13555 D15 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D16 3.10394 -0.00000 0.00000 0.00006 0.00006 3.10401 D17 -3.13637 0.00000 0.00000 -0.00001 -0.00001 -3.13638 D18 -0.02741 0.00000 0.00000 0.00005 0.00005 -0.02736 D19 3.13880 0.00000 0.00000 0.00006 0.00006 3.13886 D20 0.00899 0.00000 0.00000 -0.00003 -0.00003 0.00896 D21 0.02862 0.00000 0.00000 -0.00000 -0.00000 0.02862 D22 -3.10119 -0.00000 0.00000 -0.00009 -0.00009 -3.10129 D23 -2.82641 0.00000 0.00000 -0.00039 -0.00039 -2.82680 D24 0.28377 0.00000 0.00000 -0.00033 -0.00033 0.28344 D25 0.50608 -0.00000 0.00000 -0.00029 -0.00029 0.50580 D26 0.75238 -0.00000 0.00000 0.00007 0.00007 0.75246 D27 0.90378 0.00001 0.00000 -0.00034 -0.00034 0.90344 D28 -2.64795 -0.00000 0.00000 -0.00019 -0.00019 -2.64814 D29 -2.40165 0.00000 0.00000 0.00017 0.00017 -2.40148 D30 -2.25025 0.00001 0.00000 -0.00025 -0.00025 -2.25050 D31 -0.00439 0.00000 0.00000 0.00004 0.00004 -0.00435 D32 3.13087 0.00000 0.00000 0.00009 0.00009 3.13096 D33 -3.13454 -0.00000 0.00000 -0.00005 -0.00005 -3.13458 D34 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D35 -1.54339 0.00001 0.00000 0.00077 0.00077 -1.54262 D36 1.72207 -0.00001 0.00000 0.00082 0.00082 1.72290 D37 -0.00455 -0.00000 0.00000 -0.00002 -0.00002 -0.00457 D38 3.13967 -0.00000 0.00000 0.00001 0.00001 3.13969 D39 -3.13962 -0.00000 0.00000 -0.00007 -0.00007 -3.13969 D40 0.00460 -0.00000 0.00000 -0.00004 -0.00004 0.00456 D41 -0.37015 0.00001 0.00000 0.00124 0.00124 -0.36891 D42 1.55440 -0.00000 0.00000 0.00015 0.00015 1.55455 D43 -1.56315 -0.00000 0.00000 0.00014 0.00014 -1.56301 D44 -0.04341 -0.00000 0.00000 0.00000 0.00000 -0.04341 D45 3.12222 -0.00000 0.00000 -0.00000 -0.00000 3.12221 D46 3.03391 -0.00000 0.00000 0.00014 0.00014 3.03405 D47 -0.08364 -0.00000 0.00000 0.00014 0.00014 -0.08351 D48 -1.63913 -0.00000 0.00000 0.00011 0.00011 -1.63902 D49 1.52650 0.00000 0.00000 0.00011 0.00011 1.52661 D50 -0.77546 -0.00001 0.00000 -0.00082 -0.00082 -0.77629 D51 2.33807 -0.00001 0.00000 -0.00082 -0.00082 2.33725 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-3.617572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013485 0.076458 0.052873 2 6 0 0.025864 -0.000860 1.560607 3 6 0 1.226962 0.005668 2.288568 4 6 0 1.267698 -0.035910 3.671773 5 6 0 0.066922 -0.082637 4.449939 6 8 0 0.051541 -0.125297 5.737781 7 6 0 -1.148246 -0.094311 3.695730 8 6 0 -1.154689 -0.057252 2.306807 9 1 0 -2.111489 -0.070156 1.783478 10 1 0 -2.081385 -0.139709 4.249792 11 1 0 2.211955 -0.064560 4.207699 12 1 0 2.170800 0.035337 1.744071 13 1 0 -0.982185 -0.151561 -0.343182 14 1 0 0.287547 1.072280 -0.326364 15 1 0 0.714676 -0.634117 -0.403695 16 6 0 1.609881 0.742172 6.957247 17 1 0 1.707632 1.471394 6.174684 18 1 0 0.784551 0.806226 7.639165 19 6 0 2.595978 -0.436349 7.052486 20 8 0 3.455532 -0.487620 6.137439 21 8 0 2.410219 -1.218020 8.011509 22 17 0 2.647093 2.442018 8.357925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509766 0.000000 3 C 2.544772 1.404494 0.000000 4 C 3.831724 2.449572 1.384430 0.000000 5 C 4.400267 2.890780 2.454590 1.431638 0.000000 6 O 5.688614 4.179106 3.646346 2.399045 1.288640 7 C 3.827425 2.438446 2.762555 2.416768 1.430245 8 C 2.542189 1.397749 2.382552 2.780566 2.466981 9 H 2.744449 2.150059 3.377295 3.871142 3.443203 10 H 4.695672 3.419283 3.848727 3.400182 2.158366 11 H 4.702737 3.433678 2.158288 1.086121 2.158743 12 H 2.741504 2.153071 1.090040 2.129954 3.429568 13 H 1.095541 2.159464 3.439644 4.603825 4.907074 14 H 1.100269 2.186496 2.976244 4.263083 4.918900 15 H 1.097744 2.175766 2.814256 4.156095 4.927624 16 C 7.117727 5.673176 4.741902 3.393647 3.057389 17 H 6.503272 5.126946 4.181064 2.954669 2.842831 18 H 7.660217 6.178662 5.428214 4.084461 3.387659 19 C 7.478423 6.079134 4.976394 3.654299 3.646161 20 O 7.013402 5.739943 4.474781 3.327186 3.807144 21 O 8.411890 6.984323 5.970726 4.640695 4.411907 22 Cl 9.028047 7.683880 6.692509 5.477488 5.320105 6 7 8 9 10 6 O 0.000000 7 C 2.368633 0.000000 8 C 3.637472 1.389432 0.000000 9 H 4.507577 2.141292 1.090645 0.000000 10 H 2.600710 1.086184 2.154242 2.467479 0.000000 11 H 2.648061 3.399109 3.866230 4.956717 4.294204 12 H 4.524023 3.852511 3.374037 4.283769 4.938660 13 H 6.168256 4.042730 2.657272 2.409281 4.722689 14 H 6.185769 4.427152 3.207722 3.392929 5.293578 15 H 6.198094 4.535102 3.342771 3.617870 5.451362 16 C 2.160561 4.352523 5.468869 6.424668 4.661918 17 H 2.341569 4.093004 5.048774 6.020362 4.545054 18 H 2.240602 4.483006 5.739363 6.591219 4.538307 19 C 2.880861 5.040239 6.060750 7.075082 5.460844 20 O 3.446471 5.226031 6.009418 7.079759 5.860180 21 O 3.453584 5.705378 6.826389 7.781505 5.957162 22 Cl 4.493679 6.524846 7.570728 8.495791 6.774996 11 12 13 14 15 11 H 0.000000 12 H 2.465996 0.000000 13 H 5.560631 3.785877 0.000000 14 H 5.055045 2.984727 1.763601 0.000000 15 H 4.881720 2.679806 1.765180 1.760742 0.000000 16 C 2.928024 5.290695 7.798322 7.410029 7.541819 17 H 2.546081 4.680504 7.235446 6.666300 6.978124 18 H 3.817160 6.104760 8.231438 7.985452 8.171112 19 C 2.894566 5.346264 8.220721 7.877324 7.692401 20 O 2.334387 4.607136 7.861597 7.365471 7.093672 21 O 3.979793 6.396015 9.080011 8.903445 8.604154 22 Cl 4.867921 7.054221 9.777912 9.102775 9.484873 16 17 18 19 20 16 C 0.000000 17 H 1.074116 0.000000 18 H 1.072514 1.854517 0.000000 19 C 1.539600 2.280171 2.273643 0.000000 20 O 2.364509 2.625696 3.326163 1.256492 0.000000 21 O 2.365240 3.331742 2.622786 1.251096 2.266783 22 Cl 2.434580 2.567340 2.580987 3.160977 3.763896 21 22 21 O 0.000000 22 Cl 3.684018 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.957532 0.469764 -0.942530 2 6 0 3.597826 0.132371 -0.379719 3 6 0 2.460562 0.893787 -0.695124 4 6 0 1.197194 0.591409 -0.216465 5 6 0 0.975552 -0.536996 0.636274 6 8 0 -0.178977 -0.858658 1.109760 7 6 0 2.142938 -1.299958 0.953606 8 6 0 3.398539 -0.966398 0.460932 9 1 0 4.254363 -1.583327 0.737462 10 1 0 2.017932 -2.158756 1.606780 11 1 0 0.341025 1.218013 -0.448848 12 1 0 2.574960 1.767265 -1.337103 13 1 0 5.744997 -0.092442 -0.428688 14 1 0 5.046397 0.236858 -2.014188 15 1 0 5.197080 1.535633 -0.834912 16 6 0 -2.029581 -0.414966 0.086810 17 1 0 -1.466211 -0.536692 -0.819569 18 1 0 -2.329268 -1.281541 0.643156 19 6 0 -2.334497 0.992071 0.632375 20 8 0 -1.839033 1.939038 -0.028339 21 8 0 -3.015135 1.027217 1.681536 22 17 0 -3.959559 -0.890135 -1.319099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3407456 0.2656623 0.2616693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4263141838 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000322 -0.000027 0.000033 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906236 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000601 -0.000000034 0.000000495 2 6 -0.000002541 -0.000004334 -0.000001535 3 6 0.000002772 -0.000000362 0.000002222 4 6 -0.000000735 0.000007296 0.000000772 5 6 -0.000036119 -0.000019942 0.000008774 6 8 0.000043997 0.000032617 -0.000021499 7 6 0.000000187 0.000003565 0.000000608 8 6 0.000000629 0.000004431 -0.000000248 9 1 -0.000000107 -0.000000347 0.000000029 10 1 0.000000065 0.000000800 0.000000108 11 1 -0.000001984 -0.000014028 -0.000006617 12 1 -0.000000035 -0.000001171 -0.000000007 13 1 0.000000237 -0.000002476 0.000000269 14 1 -0.000002695 0.000001322 -0.000001149 15 1 0.000001694 0.000002341 0.000000771 16 6 0.000011414 -0.000008866 0.000004655 17 1 -0.000005619 -0.000005556 0.000005117 18 1 -0.000011054 -0.000004677 0.000004706 19 6 -0.000000827 0.000002111 -0.000000297 20 8 0.000006261 0.000007924 0.000006708 21 8 -0.000002629 -0.000002598 0.000000946 22 17 -0.000003512 0.000001985 -0.000004826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043997 RMS 0.000009796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020487 RMS 0.000004604 Search for a saddle point. Step number 33 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00525 0.00049 0.00105 0.00870 0.01428 Eigenvalues --- 0.01540 0.01636 0.01934 0.02056 0.02093 Eigenvalues --- 0.02117 0.02169 0.02174 0.02192 0.02335 Eigenvalues --- 0.02559 0.03879 0.04468 0.04859 0.05712 Eigenvalues --- 0.06856 0.07051 0.10818 0.12090 0.13852 Eigenvalues --- 0.15064 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16035 0.19024 0.20084 0.22068 Eigenvalues --- 0.22708 0.22927 0.24028 0.24959 0.25051 Eigenvalues --- 0.28056 0.31392 0.33512 0.33613 0.33875 Eigenvalues --- 0.34046 0.34167 0.34696 0.34779 0.34864 Eigenvalues --- 0.35223 0.37493 0.38932 0.43380 0.44150 Eigenvalues --- 0.46195 0.48012 0.69914 0.79386 0.82763 Eigenvectors required to have negative eigenvalues: R23 R13 R19 D47 D46 1 -0.48856 0.48791 0.31499 -0.27123 -0.26501 R15 R14 D43 D42 A36 1 0.17702 0.16214 -0.13364 -0.12741 0.12463 RFO step: Lambda0=3.684869250D-10 Lambda=-4.20711587D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078690 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 -0.00000 0.00000 0.00000 0.00000 2.85304 R2 2.07027 0.00000 0.00000 -0.00001 -0.00001 2.07027 R3 2.07921 0.00000 0.00000 -0.00001 -0.00001 2.07919 R4 2.07443 -0.00000 0.00000 0.00002 0.00002 2.07446 R5 2.65411 0.00000 0.00000 0.00002 0.00002 2.65413 R6 2.64136 0.00000 0.00000 -0.00001 -0.00001 2.64135 R7 2.61619 -0.00000 0.00000 -0.00002 -0.00002 2.61617 R8 2.05988 -0.00000 0.00000 -0.00000 -0.00000 2.05988 R9 2.70540 0.00000 0.00000 0.00001 0.00001 2.70542 R10 2.05247 0.00001 0.00000 -0.00001 -0.00001 2.05246 R11 2.43518 -0.00001 0.00000 -0.00002 -0.00002 2.43516 R12 2.70277 -0.00000 0.00000 -0.00002 -0.00002 2.70275 R13 4.08287 0.00000 0.00000 -0.00025 -0.00025 4.08262 R14 4.42492 -0.00001 0.00000 -0.00021 -0.00021 4.42472 R15 4.23413 -0.00000 0.00000 -0.00034 -0.00034 4.23378 R16 2.62565 0.00000 0.00000 0.00002 0.00002 2.62566 R17 2.05259 -0.00000 0.00000 -0.00000 -0.00000 2.05259 R18 2.06102 0.00000 0.00000 -0.00000 -0.00000 2.06102 R19 4.41135 0.00001 0.00000 0.00071 0.00071 4.41206 R20 2.02979 -0.00000 0.00000 -0.00001 -0.00001 2.02977 R21 2.02676 0.00001 0.00000 0.00001 0.00001 2.02677 R22 2.90942 -0.00000 0.00000 0.00000 0.00000 2.90942 R23 4.60069 -0.00000 0.00000 0.00022 0.00022 4.60091 R24 2.37443 0.00000 0.00000 0.00000 0.00000 2.37443 R25 2.36423 0.00000 0.00000 0.00000 0.00000 2.36423 A1 1.93673 -0.00000 0.00000 -0.00004 -0.00004 1.93669 A2 1.96982 0.00000 0.00000 -0.00003 -0.00003 1.96979 A3 1.95732 -0.00000 0.00000 0.00007 0.00007 1.95739 A4 1.86518 -0.00000 0.00000 0.00002 0.00002 1.86520 A5 1.87071 0.00000 0.00000 -0.00001 -0.00001 1.87070 A6 1.85813 -0.00000 0.00000 -0.00001 -0.00001 1.85812 A7 2.12279 -0.00000 0.00000 -0.00001 -0.00001 2.12278 A8 2.12737 -0.00000 0.00000 0.00001 0.00001 2.12738 A9 2.03284 0.00000 0.00000 0.00001 0.00001 2.03285 A10 2.14465 -0.00000 0.00000 -0.00002 -0.00002 2.14463 A11 2.07339 0.00000 0.00000 0.00001 0.00001 2.07340 A12 2.06510 0.00000 0.00000 0.00002 0.00002 2.06511 A13 2.11691 -0.00000 0.00000 0.00002 0.00002 2.11693 A14 2.11691 0.00000 0.00000 0.00005 0.00005 2.11696 A15 2.04893 0.00000 0.00000 -0.00007 -0.00007 2.04886 A16 2.15832 -0.00001 0.00000 -0.00006 -0.00006 2.15826 A17 2.01114 0.00000 0.00000 0.00001 0.00001 2.01115 A18 2.11366 0.00001 0.00000 0.00005 0.00005 2.11371 A19 2.14381 0.00002 0.00000 0.00052 0.00052 2.14433 A20 1.72688 0.00002 0.00000 0.00061 0.00061 1.72750 A21 2.55064 0.00002 0.00000 0.00072 0.00072 2.55136 A22 0.83226 0.00000 0.00000 0.00006 0.00006 0.83231 A23 2.13041 -0.00000 0.00000 -0.00002 -0.00002 2.13038 A24 2.05021 0.00000 0.00000 0.00002 0.00002 2.05024 A25 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A26 2.13037 0.00000 0.00000 0.00002 0.00002 2.13038 A27 2.07747 -0.00000 0.00000 -0.00001 -0.00001 2.07746 A28 2.07534 -0.00000 0.00000 -0.00001 -0.00001 2.07534 A29 2.63793 0.00001 0.00000 0.00021 0.00021 2.63814 A30 1.76149 0.00001 0.00000 0.00018 0.00018 1.76167 A31 2.71976 -0.00001 0.00000 -0.00016 -0.00016 2.71960 A32 2.08600 0.00000 0.00000 0.00001 0.00001 2.08601 A33 2.10187 0.00000 0.00000 0.00001 0.00001 2.10188 A34 1.47703 -0.00000 0.00000 -0.00008 -0.00008 1.47695 A35 2.09354 -0.00000 0.00000 -0.00001 -0.00001 2.09354 A36 1.49106 -0.00000 0.00000 -0.00002 -0.00002 1.49104 A37 1.79877 0.00001 0.00000 -0.00002 -0.00002 1.79875 A38 2.00903 -0.00000 0.00000 0.00002 0.00002 2.00904 A39 2.01593 -0.00000 0.00000 -0.00002 -0.00002 2.01591 A40 2.25792 0.00000 0.00000 -0.00000 -0.00000 2.25792 A41 1.80307 -0.00000 0.00000 -0.00017 -0.00017 1.80290 D1 2.93336 -0.00000 0.00000 0.00175 0.00175 2.93511 D2 -0.22961 -0.00000 0.00000 0.00189 0.00189 -0.22772 D3 -1.25683 -0.00000 0.00000 0.00173 0.00173 -1.25510 D4 1.86338 -0.00000 0.00000 0.00187 0.00187 1.86525 D5 0.84180 -0.00000 0.00000 0.00175 0.00175 0.84355 D6 -2.32118 -0.00000 0.00000 0.00189 0.00189 -2.31929 D7 3.11732 -0.00000 0.00000 0.00017 0.00017 3.11748 D8 -0.03454 -0.00000 0.00000 0.00018 0.00018 -0.03437 D9 -0.00400 0.00000 0.00000 0.00003 0.00003 -0.00396 D10 3.12733 0.00000 0.00000 0.00004 0.00004 3.12737 D11 -3.11255 0.00000 0.00000 -0.00016 -0.00016 -3.11271 D12 0.02638 0.00000 0.00000 -0.00017 -0.00017 0.02621 D13 0.00871 -0.00000 0.00000 -0.00003 -0.00003 0.00868 D14 -3.13555 -0.00000 0.00000 -0.00004 -0.00004 -3.13559 D15 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00501 D16 3.10401 0.00000 0.00000 0.00007 0.00007 3.10408 D17 -3.13638 0.00000 0.00000 -0.00001 -0.00001 -3.13639 D18 -0.02736 0.00000 0.00000 0.00006 0.00006 -0.02730 D19 3.13886 0.00000 0.00000 0.00002 0.00002 3.13888 D20 0.00896 -0.00000 0.00000 -0.00004 -0.00004 0.00891 D21 0.02862 0.00000 0.00000 -0.00005 -0.00005 0.02857 D22 -3.10129 -0.00000 0.00000 -0.00011 -0.00011 -3.10140 D23 -2.82680 -0.00000 0.00000 -0.00061 -0.00061 -2.82741 D24 0.28344 0.00000 0.00000 -0.00054 -0.00054 0.28290 D25 0.50580 -0.00000 0.00000 -0.00010 -0.00010 0.50570 D26 0.75246 0.00000 0.00000 0.00020 0.00020 0.75265 D27 0.90344 0.00000 0.00000 -0.00016 -0.00016 0.90329 D28 -2.64814 -0.00000 0.00000 -0.00003 -0.00003 -2.64817 D29 -2.40148 0.00000 0.00000 0.00027 0.00027 -2.40122 D30 -2.25050 0.00001 0.00000 -0.00009 -0.00009 -2.25059 D31 -0.00435 0.00000 0.00000 0.00004 0.00004 -0.00431 D32 3.13096 0.00000 0.00000 0.00007 0.00007 3.13103 D33 -3.13458 -0.00000 0.00000 -0.00002 -0.00002 -3.13460 D34 0.00072 -0.00000 0.00000 0.00001 0.00001 0.00073 D35 -1.54262 0.00000 0.00000 0.00063 0.00063 -1.54199 D36 1.72290 -0.00000 0.00000 0.00061 0.00061 1.72351 D37 -0.00457 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D38 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D39 -3.13969 -0.00000 0.00000 -0.00004 -0.00004 -3.13973 D40 0.00456 -0.00000 0.00000 -0.00003 -0.00003 0.00453 D41 -0.36891 0.00001 0.00000 0.00140 0.00140 -0.36751 D42 1.55455 -0.00000 0.00000 0.00014 0.00014 1.55469 D43 -1.56301 -0.00000 0.00000 0.00014 0.00014 -1.56287 D44 -0.04341 -0.00000 0.00000 0.00002 0.00002 -0.04340 D45 3.12221 -0.00000 0.00000 0.00001 0.00001 3.12223 D46 3.03405 -0.00000 0.00000 0.00016 0.00016 3.03421 D47 -0.08351 -0.00000 0.00000 0.00016 0.00016 -0.08335 D48 -1.63902 -0.00000 0.00000 0.00012 0.00012 -1.63889 D49 1.52661 0.00000 0.00000 0.00012 0.00012 1.52673 D50 -0.77629 -0.00001 0.00000 -0.00077 -0.00077 -0.77705 D51 2.33725 -0.00001 0.00000 -0.00076 -0.00076 2.33648 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003331 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-2.085025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013344 0.076084 0.052698 2 6 0 0.025811 -0.000897 1.560448 3 6 0 1.226973 0.005668 2.288324 4 6 0 1.267778 -0.035795 3.671518 5 6 0 0.067048 -0.082439 4.449772 6 8 0 0.051832 -0.124965 5.737612 7 6 0 -1.148169 -0.094103 3.695668 8 6 0 -1.154687 -0.057162 2.306732 9 1 0 -2.111518 -0.070051 1.783462 10 1 0 -2.081281 -0.139370 4.249786 11 1 0 2.212030 -0.064352 4.207448 12 1 0 2.170775 0.035283 1.743763 13 1 0 -0.982821 -0.150188 -0.343105 14 1 0 0.289174 1.071315 -0.326785 15 1 0 0.713133 -0.635880 -0.403885 16 6 0 1.609788 0.742089 6.957633 17 1 0 1.707408 1.471819 6.175536 18 1 0 0.784359 0.805467 7.639502 19 6 0 2.596341 -0.436091 7.052378 20 8 0 3.456135 -0.486474 6.137506 21 8 0 2.410664 -1.218412 8.010890 22 17 0 2.646225 2.441652 8.359430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509766 0.000000 3 C 2.544775 1.404505 0.000000 4 C 3.831708 2.449554 1.384417 0.000000 5 C 4.400258 2.890768 2.454597 1.431645 0.000000 6 O 5.688599 4.179087 3.646315 2.399004 1.288632 7 C 3.827441 2.438458 2.762584 2.416771 1.430232 8 C 2.542188 1.397741 2.382559 2.780545 2.466960 9 H 2.744438 2.150045 3.377298 3.871120 3.443184 10 H 4.695681 3.419290 3.848755 3.400194 2.158369 11 H 4.702753 3.433684 2.158304 1.086116 2.158702 12 H 2.741510 2.153087 1.090040 2.129952 3.429579 13 H 1.095538 2.159431 3.439753 4.603855 4.906984 14 H 1.100262 2.186470 2.975545 4.262603 4.918942 15 H 1.097755 2.175827 2.814890 4.156519 4.927648 16 C 7.118310 5.673677 4.742501 3.394205 3.057656 17 H 6.504389 5.127933 4.182204 2.955720 2.843371 18 H 7.660683 6.179038 5.428692 4.084888 3.387815 19 C 7.478618 6.079335 4.976598 3.654522 3.646361 20 O 7.013855 5.740414 4.475217 3.327628 3.807571 21 O 8.411640 6.984129 5.970533 4.640573 4.411862 22 Cl 9.029384 7.684970 6.693775 5.478538 5.320584 6 7 8 9 10 6 O 0.000000 7 C 2.368648 0.000000 8 C 3.637475 1.389442 0.000000 9 H 4.507594 2.141296 1.090644 0.000000 10 H 2.600771 1.086183 2.154250 2.467483 0.000000 11 H 2.647930 3.399079 3.866206 4.956693 4.294175 12 H 4.523984 3.852540 3.374045 4.283773 4.938688 13 H 6.168166 4.042546 2.657034 2.408873 4.722434 14 H 6.185817 4.427672 3.208366 3.393992 5.294319 15 H 6.198092 4.534788 3.342321 3.617085 5.450865 16 C 2.160431 4.352696 5.469187 6.424931 4.661910 17 H 2.341459 4.093431 5.049456 6.020953 4.545175 18 H 2.240420 4.483048 5.739552 6.591345 4.538148 19 C 2.880961 5.040418 6.060936 7.075267 5.461018 20 O 3.446720 5.226484 6.009892 7.080244 5.860627 21 O 3.453622 5.705305 6.826246 7.781370 5.957165 22 Cl 4.493587 6.525194 7.571403 8.496359 6.774966 11 12 13 14 15 11 H 0.000000 12 H 2.466044 0.000000 13 H 5.560753 3.786104 0.000000 14 H 5.054343 2.983447 1.763607 0.000000 15 H 4.882390 2.680965 1.765177 1.760739 0.000000 16 C 2.928577 5.291382 7.798626 7.410477 7.542861 17 H 2.547123 4.681769 7.236085 6.667231 6.979954 18 H 3.817568 6.105332 8.231538 7.986089 8.171820 19 C 2.894739 5.346466 8.221029 7.877014 7.693000 20 O 2.334761 4.607532 7.862298 7.365012 7.094799 21 O 3.979634 6.395794 9.079983 8.902831 8.604034 22 Cl 4.869039 7.055758 9.778636 9.104056 9.487030 16 17 18 19 20 16 C 0.000000 17 H 1.074110 0.000000 18 H 1.072518 1.854520 0.000000 19 C 1.539601 2.280170 2.273645 0.000000 20 O 2.364523 2.625720 3.326183 1.256493 0.000000 21 O 2.365231 3.331732 2.622762 1.251098 2.266784 22 Cl 2.434697 2.567362 2.581074 3.161057 3.763884 21 22 21 O 0.000000 22 Cl 3.684160 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.958000 0.469970 -0.941861 2 6 0 3.598145 0.132332 -0.379555 3 6 0 2.461001 0.894025 -0.694774 4 6 0 1.197556 0.591545 -0.216419 5 6 0 0.975680 -0.537231 0.635779 6 8 0 -0.178977 -0.858941 1.108899 7 6 0 2.142915 -1.300494 0.952885 8 6 0 3.398619 -0.966820 0.460525 9 1 0 4.254339 -1.583984 0.736852 10 1 0 2.017734 -2.159619 1.605592 11 1 0 0.341433 1.218259 -0.448645 12 1 0 2.575575 1.767781 -1.336342 13 1 0 5.745112 -0.093936 -0.429349 14 1 0 5.046494 0.239298 -2.014024 15 1 0 5.198404 1.535428 -0.832005 16 6 0 -2.029795 -0.414888 0.086768 17 1 0 -1.466845 -0.536785 -0.819842 18 1 0 -2.329392 -1.281365 0.643325 19 6 0 -2.334401 0.992247 0.632256 20 8 0 -1.839218 1.939106 -0.028824 21 8 0 -3.014550 1.027564 1.681731 22 17 0 -3.960424 -0.890060 -1.318449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3410091 0.2656287 0.2616179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4064000359 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000020 0.000025 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906239 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000110 0.000000265 0.000000271 2 6 0.000000899 -0.000002108 -0.000001104 3 6 -0.000000069 -0.000001794 -0.000000731 4 6 -0.000004239 0.000006032 0.000007365 5 6 -0.000017780 -0.000012154 0.000006380 6 8 0.000022267 0.000020315 -0.000013357 7 6 -0.000000619 0.000002324 -0.000001857 8 6 -0.000000946 0.000003358 0.000001433 9 1 -0.000000136 -0.000000102 0.000000146 10 1 0.000000158 0.000000839 0.000000471 11 1 0.000004869 -0.000011940 -0.000008844 12 1 0.000000097 -0.000000746 0.000000093 13 1 0.000000649 -0.000002842 0.000000047 14 1 -0.000002877 0.000001033 -0.000000801 15 1 0.000001696 0.000001965 0.000000614 16 6 0.000011923 -0.000007533 0.000002740 17 1 -0.000003784 -0.000003256 0.000002822 18 1 -0.000005716 -0.000002306 0.000003788 19 6 -0.000000803 0.000000522 -0.000001150 20 8 0.000000342 0.000008078 0.000004287 21 8 -0.000002253 -0.000002460 0.000000576 22 17 -0.000003792 0.000002511 -0.000003189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022267 RMS 0.000006062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011778 RMS 0.000002984 Search for a saddle point. Step number 34 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00523 0.00060 0.00136 0.00858 0.01374 Eigenvalues --- 0.01490 0.01633 0.01934 0.02055 0.02091 Eigenvalues --- 0.02117 0.02168 0.02173 0.02186 0.02334 Eigenvalues --- 0.02558 0.03791 0.04463 0.04856 0.05632 Eigenvalues --- 0.06856 0.07051 0.10719 0.12024 0.13672 Eigenvalues --- 0.15051 0.15989 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16034 0.19019 0.19980 0.22049 Eigenvalues --- 0.22703 0.22925 0.24028 0.24959 0.25051 Eigenvalues --- 0.28047 0.31392 0.33511 0.33613 0.33875 Eigenvalues --- 0.34029 0.34167 0.34696 0.34779 0.34864 Eigenvalues --- 0.35223 0.37493 0.38932 0.43380 0.44150 Eigenvalues --- 0.46194 0.48012 0.69883 0.79386 0.82762 Eigenvectors required to have negative eigenvalues: R23 R13 R19 D47 D46 1 0.48747 -0.48655 -0.31565 0.27015 0.26384 R15 R14 D43 D42 A36 1 -0.17469 -0.16224 0.13217 0.12586 -0.12445 RFO step: Lambda0=6.521451348D-11 Lambda=-1.61220829D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032266 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 0.00000 0.00000 0.00000 0.00000 2.85304 R2 2.07027 -0.00000 0.00000 -0.00000 -0.00000 2.07026 R3 2.07919 0.00000 0.00000 -0.00000 -0.00000 2.07919 R4 2.07446 -0.00000 0.00000 0.00001 0.00001 2.07446 R5 2.65413 0.00000 0.00000 0.00001 0.00001 2.65414 R6 2.64135 0.00000 0.00000 -0.00000 -0.00000 2.64134 R7 2.61617 0.00000 0.00000 -0.00001 -0.00001 2.61616 R8 2.05988 0.00000 0.00000 -0.00000 -0.00000 2.05988 R9 2.70542 0.00000 0.00000 0.00000 0.00000 2.70542 R10 2.05246 0.00000 0.00000 -0.00000 -0.00000 2.05246 R11 2.43516 -0.00001 0.00000 -0.00001 -0.00001 2.43515 R12 2.70275 0.00000 0.00000 -0.00001 -0.00001 2.70274 R13 4.08262 0.00000 0.00000 -0.00006 -0.00006 4.08257 R14 4.42472 -0.00001 0.00000 -0.00010 -0.00010 4.42461 R15 4.23378 -0.00000 0.00000 -0.00014 -0.00014 4.23364 R16 2.62566 -0.00000 0.00000 0.00001 0.00001 2.62567 R17 2.05259 0.00000 0.00000 -0.00000 -0.00000 2.05259 R18 2.06102 0.00000 0.00000 -0.00000 -0.00000 2.06102 R19 4.41206 0.00000 0.00000 0.00030 0.00030 4.41236 R20 2.02977 -0.00000 0.00000 -0.00001 -0.00001 2.02977 R21 2.02677 0.00000 0.00000 0.00000 0.00000 2.02677 R22 2.90942 -0.00000 0.00000 -0.00000 -0.00000 2.90942 R23 4.60091 -0.00000 0.00000 0.00009 0.00009 4.60100 R24 2.37443 -0.00000 0.00000 0.00000 0.00000 2.37443 R25 2.36423 0.00000 0.00000 0.00000 0.00000 2.36424 A1 1.93669 -0.00000 0.00000 -0.00001 -0.00001 1.93668 A2 1.96979 0.00000 0.00000 -0.00001 -0.00001 1.96979 A3 1.95739 -0.00000 0.00000 0.00002 0.00002 1.95741 A4 1.86520 -0.00000 0.00000 0.00001 0.00001 1.86521 A5 1.87070 0.00000 0.00000 -0.00001 -0.00001 1.87069 A6 1.85812 -0.00000 0.00000 -0.00000 -0.00000 1.85812 A7 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12277 A8 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A9 2.03285 0.00000 0.00000 0.00000 0.00000 2.03285 A10 2.14463 0.00000 0.00000 -0.00001 -0.00001 2.14462 A11 2.07340 -0.00000 0.00000 0.00000 0.00000 2.07340 A12 2.06511 -0.00000 0.00000 0.00001 0.00001 2.06512 A13 2.11693 -0.00000 0.00000 0.00001 0.00001 2.11693 A14 2.11696 -0.00000 0.00000 0.00002 0.00002 2.11698 A15 2.04886 0.00000 0.00000 -0.00003 -0.00003 2.04884 A16 2.15826 -0.00001 0.00000 -0.00002 -0.00002 2.15824 A17 2.01115 0.00000 0.00000 0.00000 0.00000 2.01116 A18 2.11371 0.00000 0.00000 0.00002 0.00002 2.11373 A19 2.14433 0.00001 0.00000 0.00024 0.00024 2.14458 A20 1.72750 0.00001 0.00000 0.00030 0.00030 1.72780 A21 2.55136 0.00001 0.00000 0.00036 0.00036 2.55172 A22 0.83231 0.00000 0.00000 0.00002 0.00002 0.83234 A23 2.13038 -0.00000 0.00000 -0.00001 -0.00001 2.13037 A24 2.05024 -0.00000 0.00000 0.00001 0.00001 2.05025 A25 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A26 2.13038 -0.00000 0.00000 0.00001 0.00001 2.13039 A27 2.07746 0.00000 0.00000 -0.00000 -0.00000 2.07746 A28 2.07534 -0.00000 0.00000 -0.00000 -0.00000 2.07534 A29 2.63814 -0.00000 0.00000 0.00015 0.00015 2.63829 A30 1.76167 0.00000 0.00000 0.00012 0.00012 1.76180 A31 2.71960 -0.00001 0.00000 -0.00014 -0.00014 2.71946 A32 2.08601 0.00000 0.00000 0.00000 0.00000 2.08601 A33 2.10188 0.00000 0.00000 0.00001 0.00001 2.10189 A34 1.47695 -0.00000 0.00000 -0.00004 -0.00004 1.47691 A35 2.09354 -0.00000 0.00000 -0.00001 -0.00001 2.09353 A36 1.49104 -0.00000 0.00000 -0.00002 -0.00002 1.49102 A37 1.79875 0.00001 0.00000 0.00002 0.00002 1.79876 A38 2.00904 -0.00000 0.00000 0.00001 0.00001 2.00905 A39 2.01591 0.00000 0.00000 -0.00001 -0.00001 2.01591 A40 2.25792 0.00000 0.00000 -0.00000 -0.00000 2.25792 A41 1.80290 -0.00000 0.00000 -0.00009 -0.00009 1.80281 D1 2.93511 -0.00000 0.00000 0.00047 0.00047 2.93558 D2 -0.22772 -0.00000 0.00000 0.00051 0.00051 -0.22721 D3 -1.25510 -0.00000 0.00000 0.00046 0.00046 -1.25464 D4 1.86525 -0.00000 0.00000 0.00051 0.00051 1.86576 D5 0.84355 -0.00000 0.00000 0.00047 0.00047 0.84402 D6 -2.31929 -0.00000 0.00000 0.00051 0.00051 -2.31877 D7 3.11748 -0.00000 0.00000 0.00004 0.00004 3.11753 D8 -0.03437 -0.00000 0.00000 0.00005 0.00005 -0.03431 D9 -0.00396 0.00000 0.00000 0.00000 0.00000 -0.00396 D10 3.12737 0.00000 0.00000 0.00001 0.00001 3.12739 D11 -3.11271 0.00000 0.00000 -0.00004 -0.00004 -3.11275 D12 0.02621 0.00000 0.00000 -0.00005 -0.00005 0.02616 D13 0.00868 0.00000 0.00000 0.00000 0.00000 0.00868 D14 -3.13559 -0.00000 0.00000 -0.00001 -0.00001 -3.13560 D15 -0.00501 -0.00000 0.00000 0.00000 0.00000 -0.00500 D16 3.10408 0.00000 0.00000 0.00004 0.00004 3.10412 D17 -3.13639 -0.00000 0.00000 -0.00001 -0.00001 -3.13639 D18 -0.02730 0.00000 0.00000 0.00003 0.00003 -0.02727 D19 3.13888 0.00000 0.00000 0.00001 0.00001 3.13890 D20 0.00891 -0.00000 0.00000 -0.00001 -0.00001 0.00890 D21 0.02857 -0.00000 0.00000 -0.00002 -0.00002 0.02855 D22 -3.10140 -0.00000 0.00000 -0.00005 -0.00005 -3.10145 D23 -2.82741 -0.00000 0.00000 -0.00040 -0.00040 -2.82780 D24 0.28290 -0.00000 0.00000 -0.00036 -0.00036 0.28254 D25 0.50570 -0.00000 0.00000 -0.00006 -0.00006 0.50564 D26 0.75265 0.00000 0.00000 0.00011 0.00011 0.75276 D27 0.90329 0.00000 0.00000 -0.00014 -0.00014 0.90314 D28 -2.64817 -0.00000 0.00000 -0.00003 -0.00003 -2.64820 D29 -2.40122 0.00000 0.00000 0.00014 0.00014 -2.40108 D30 -2.25059 0.00000 0.00000 -0.00011 -0.00011 -2.25070 D31 -0.00431 0.00000 0.00000 0.00002 0.00002 -0.00429 D32 3.13103 0.00000 0.00000 0.00003 0.00003 3.13106 D33 -3.13460 -0.00000 0.00000 -0.00001 -0.00001 -3.13461 D34 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00074 D35 -1.54199 0.00000 0.00000 0.00037 0.00037 -1.54162 D36 1.72351 -0.00000 0.00000 0.00034 0.00034 1.72385 D37 -0.00457 -0.00000 0.00000 -0.00001 -0.00001 -0.00459 D38 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D39 -3.13973 -0.00000 0.00000 -0.00002 -0.00002 -3.13975 D40 0.00453 -0.00000 0.00000 -0.00001 -0.00001 0.00452 D41 -0.36751 0.00001 0.00000 0.00084 0.00084 -0.36667 D42 1.55469 -0.00000 0.00000 0.00007 0.00007 1.55476 D43 -1.56287 -0.00000 0.00000 0.00007 0.00007 -1.56280 D44 -0.04340 -0.00000 0.00000 0.00003 0.00003 -0.04337 D45 3.12223 0.00000 0.00000 0.00003 0.00003 3.12226 D46 3.03421 -0.00000 0.00000 0.00008 0.00008 3.03430 D47 -0.08335 -0.00000 0.00000 0.00008 0.00008 -0.08326 D48 -1.63889 -0.00000 0.00000 0.00007 0.00007 -1.63882 D49 1.52673 0.00000 0.00000 0.00007 0.00007 1.52680 D50 -0.77705 -0.00000 0.00000 -0.00043 -0.00043 -0.77748 D51 2.33648 -0.00000 0.00000 -0.00043 -0.00043 2.33605 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-8.028230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1003 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0978 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4045 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3977 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3844 -DE/DX = 0.0 ! ! R8 R(3,12) 1.09 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4316 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2886 -DE/DX = 0.0 ! ! R12 R(5,7) 1.4302 -DE/DX = 0.0 ! ! R13 R(6,16) 2.1604 -DE/DX = 0.0 ! ! R14 R(6,17) 2.3415 -DE/DX = 0.0 ! ! R15 R(6,18) 2.2404 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3894 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0906 -DE/DX = 0.0 ! ! R19 R(11,20) 2.3348 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0741 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0725 -DE/DX = 0.0 ! ! R22 R(16,19) 1.5396 -DE/DX = 0.0 ! ! R23 R(16,22) 2.4347 -DE/DX = 0.0 ! ! R24 R(19,20) 1.2565 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2511 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.964 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.8608 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.1502 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.8681 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.1832 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.4625 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6262 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.8898 -DE/DX = 0.0 ! ! A9 A(3,2,8) 116.4736 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.8781 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.7971 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.3223 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2909 -DE/DX = 0.0 ! ! A14 A(3,4,11) 121.2929 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.3913 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.6593 -DE/DX = 0.0 ! ! A17 A(4,5,7) 115.2306 -DE/DX = 0.0 ! ! A18 A(6,5,7) 121.1067 -DE/DX = 0.0 ! ! A19 A(5,6,16) 122.8612 -DE/DX = 0.0 ! ! A20 A(5,6,17) 98.9783 -DE/DX = 0.0 ! ! A21 A(5,6,18) 146.1822 -DE/DX = 0.0 ! ! A22 A(17,6,18) 47.688 -DE/DX = 0.0 ! ! A23 A(5,7,8) 122.062 -DE/DX = 0.0 ! ! A24 A(5,7,10) 117.4699 -DE/DX = 0.0 ! ! A25 A(8,7,10) 120.4671 -DE/DX = 0.0 ! ! A26 A(2,8,7) 122.0619 -DE/DX = 0.0 ! ! A27 A(2,8,9) 119.0298 -DE/DX = 0.0 ! ! A28 A(7,8,9) 118.9082 -DE/DX = 0.0 ! ! A29 A(4,11,20) 151.1541 -DE/DX = 0.0 ! ! A30 A(6,16,19) 100.9365 -DE/DX = 0.0 ! ! A31 A(6,16,22) 155.8215 -DE/DX = 0.0 ! ! A32 A(17,16,18) 119.5197 -DE/DX = 0.0 ! ! A33 A(17,16,19) 120.4289 -DE/DX = 0.0 ! ! A34 A(17,16,22) 84.6231 -DE/DX = 0.0 ! ! A35 A(18,16,19) 119.9508 -DE/DX = 0.0 ! ! A36 A(18,16,22) 85.4301 -DE/DX = 0.0 ! ! A37 A(19,16,22) 103.0605 -DE/DX = 0.0 ! ! A38 A(16,19,20) 115.1098 -DE/DX = 0.0 ! ! A39 A(16,19,21) 115.5034 -DE/DX = 0.0 ! ! A40 A(20,19,21) 129.3694 -DE/DX = 0.0 ! ! A41 A(11,20,19) 103.2988 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 168.1695 -DE/DX = 0.0 ! ! D2 D(13,1,2,8) -13.0474 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -71.9121 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) 106.8709 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 48.3316 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -132.8854 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.6187 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -1.969 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -0.227 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) 179.1853 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -178.3453 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 1.5017 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 0.4971 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -179.656 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.2868 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 177.8509 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.7018 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -1.5641 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.8448 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) 0.5107 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 1.6371 -DE/DX = 0.0 ! ! D22 D(11,4,5,7) -177.697 -DE/DX = 0.0 ! ! D23 D(3,4,11,20) -161.9985 -DE/DX = 0.0 ! ! D24 D(5,4,11,20) 16.2091 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 28.9744 -DE/DX = 0.0 ! ! D26 D(4,5,6,17) 43.1238 -DE/DX = 0.0 ! ! D27 D(4,5,6,18) 51.7545 -DE/DX = 0.0 ! ! D28 D(7,5,6,16) -151.7291 -DE/DX = 0.0 ! ! D29 D(7,5,6,17) -137.5797 -DE/DX = 0.0 ! ! D30 D(7,5,6,18) -128.949 -DE/DX = 0.0 ! ! D31 D(4,5,7,8) -0.2469 -DE/DX = 0.0 ! ! D32 D(4,5,7,10) 179.3946 -DE/DX = 0.0 ! ! D33 D(6,5,7,8) -179.5995 -DE/DX = 0.0 ! ! D34 D(6,5,7,10) 0.042 -DE/DX = 0.0 ! ! D35 D(5,6,16,19) -88.3494 -DE/DX = 0.0 ! ! D36 D(5,6,16,22) 98.7499 -DE/DX = 0.0 ! ! D37 D(5,7,8,2) -0.2621 -DE/DX = 0.0 ! ! D38 D(5,7,8,9) 179.8908 -DE/DX = 0.0 ! ! D39 D(10,7,8,2) -179.893 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) 0.2598 -DE/DX = 0.0 ! ! D41 D(4,11,20,19) -21.0569 -DE/DX = 0.0 ! ! D42 D(6,16,19,20) 89.0771 -DE/DX = 0.0 ! ! D43 D(6,16,19,21) -89.546 -DE/DX = 0.0 ! ! D44 D(17,16,19,20) -2.4864 -DE/DX = 0.0 ! ! D45 D(17,16,19,21) 178.8905 -DE/DX = 0.0 ! ! D46 D(18,16,19,20) 173.8477 -DE/DX = 0.0 ! ! D47 D(18,16,19,21) -4.7754 -DE/DX = 0.0 ! ! D48 D(22,16,19,20) -93.9016 -DE/DX = 0.0 ! ! D49 D(22,16,19,21) 87.4753 -DE/DX = 0.0 ! ! D50 D(16,19,20,11) -44.5218 -DE/DX = 0.0 ! ! D51 D(21,19,20,11) 133.8706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013344 0.076084 0.052698 2 6 0 0.025811 -0.000897 1.560448 3 6 0 1.226973 0.005668 2.288324 4 6 0 1.267778 -0.035795 3.671518 5 6 0 0.067048 -0.082439 4.449772 6 8 0 0.051832 -0.124965 5.737612 7 6 0 -1.148169 -0.094103 3.695668 8 6 0 -1.154687 -0.057162 2.306732 9 1 0 -2.111518 -0.070051 1.783462 10 1 0 -2.081281 -0.139370 4.249786 11 1 0 2.212030 -0.064352 4.207448 12 1 0 2.170775 0.035283 1.743763 13 1 0 -0.982821 -0.150188 -0.343105 14 1 0 0.289174 1.071315 -0.326785 15 1 0 0.713133 -0.635880 -0.403885 16 6 0 1.609788 0.742089 6.957633 17 1 0 1.707408 1.471819 6.175536 18 1 0 0.784359 0.805467 7.639502 19 6 0 2.596341 -0.436091 7.052378 20 8 0 3.456135 -0.486474 6.137506 21 8 0 2.410664 -1.218412 8.010890 22 17 0 2.646225 2.441652 8.359430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509766 0.000000 3 C 2.544775 1.404505 0.000000 4 C 3.831708 2.449554 1.384417 0.000000 5 C 4.400258 2.890768 2.454597 1.431645 0.000000 6 O 5.688599 4.179087 3.646315 2.399004 1.288632 7 C 3.827441 2.438458 2.762584 2.416771 1.430232 8 C 2.542188 1.397741 2.382559 2.780545 2.466960 9 H 2.744438 2.150045 3.377298 3.871120 3.443184 10 H 4.695681 3.419290 3.848755 3.400194 2.158369 11 H 4.702753 3.433684 2.158304 1.086116 2.158702 12 H 2.741510 2.153087 1.090040 2.129952 3.429579 13 H 1.095538 2.159431 3.439753 4.603855 4.906984 14 H 1.100262 2.186470 2.975545 4.262603 4.918942 15 H 1.097755 2.175827 2.814890 4.156519 4.927648 16 C 7.118310 5.673677 4.742501 3.394205 3.057656 17 H 6.504389 5.127933 4.182204 2.955720 2.843371 18 H 7.660683 6.179038 5.428692 4.084888 3.387815 19 C 7.478618 6.079335 4.976598 3.654522 3.646361 20 O 7.013855 5.740414 4.475217 3.327628 3.807571 21 O 8.411640 6.984129 5.970533 4.640573 4.411862 22 Cl 9.029384 7.684970 6.693775 5.478538 5.320584 6 7 8 9 10 6 O 0.000000 7 C 2.368648 0.000000 8 C 3.637475 1.389442 0.000000 9 H 4.507594 2.141296 1.090644 0.000000 10 H 2.600771 1.086183 2.154250 2.467483 0.000000 11 H 2.647930 3.399079 3.866206 4.956693 4.294175 12 H 4.523984 3.852540 3.374045 4.283773 4.938688 13 H 6.168166 4.042546 2.657034 2.408873 4.722434 14 H 6.185817 4.427672 3.208366 3.393992 5.294319 15 H 6.198092 4.534788 3.342321 3.617085 5.450865 16 C 2.160431 4.352696 5.469187 6.424931 4.661910 17 H 2.341459 4.093431 5.049456 6.020953 4.545175 18 H 2.240420 4.483048 5.739552 6.591345 4.538148 19 C 2.880961 5.040418 6.060936 7.075267 5.461018 20 O 3.446720 5.226484 6.009892 7.080244 5.860627 21 O 3.453622 5.705305 6.826246 7.781370 5.957165 22 Cl 4.493587 6.525194 7.571403 8.496359 6.774966 11 12 13 14 15 11 H 0.000000 12 H 2.466044 0.000000 13 H 5.560753 3.786104 0.000000 14 H 5.054343 2.983447 1.763607 0.000000 15 H 4.882390 2.680965 1.765177 1.760739 0.000000 16 C 2.928577 5.291382 7.798626 7.410477 7.542861 17 H 2.547123 4.681769 7.236085 6.667231 6.979954 18 H 3.817568 6.105332 8.231538 7.986089 8.171820 19 C 2.894739 5.346466 8.221029 7.877014 7.693000 20 O 2.334761 4.607532 7.862298 7.365012 7.094799 21 O 3.979634 6.395794 9.079983 8.902831 8.604034 22 Cl 4.869039 7.055758 9.778636 9.104056 9.487030 16 17 18 19 20 16 C 0.000000 17 H 1.074110 0.000000 18 H 1.072518 1.854520 0.000000 19 C 1.539601 2.280170 2.273645 0.000000 20 O 2.364523 2.625720 3.326183 1.256493 0.000000 21 O 2.365231 3.331732 2.622762 1.251098 2.266784 22 Cl 2.434697 2.567362 2.581074 3.161057 3.763884 21 22 21 O 0.000000 22 Cl 3.684160 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.958000 0.469970 -0.941861 2 6 0 3.598145 0.132332 -0.379555 3 6 0 2.461001 0.894025 -0.694774 4 6 0 1.197556 0.591545 -0.216419 5 6 0 0.975680 -0.537231 0.635779 6 8 0 -0.178977 -0.858941 1.108899 7 6 0 2.142915 -1.300494 0.952885 8 6 0 3.398619 -0.966820 0.460525 9 1 0 4.254339 -1.583984 0.736852 10 1 0 2.017734 -2.159619 1.605592 11 1 0 0.341433 1.218259 -0.448645 12 1 0 2.575575 1.767781 -1.336342 13 1 0 5.745112 -0.093936 -0.429349 14 1 0 5.046494 0.239298 -2.014024 15 1 0 5.198404 1.535428 -0.832005 16 6 0 -2.029795 -0.414888 0.086768 17 1 0 -1.466845 -0.536785 -0.819842 18 1 0 -2.329392 -1.281365 0.643325 19 6 0 -2.334401 0.992247 0.632256 20 8 0 -1.839218 1.939106 -0.028824 21 8 0 -3.014550 1.027564 1.681731 22 17 0 -3.960424 -0.890060 -1.318449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3410091 0.2656287 0.2616179 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.20647 -18.82726 -18.78286 -18.78267 -9.98257 Alpha occ. eigenvalues -- -9.98126 -9.97660 -9.96958 -9.94962 -9.94573 Alpha occ. eigenvalues -- -9.94280 -9.92750 -9.91593 -9.11951 -6.88016 Alpha occ. eigenvalues -- -6.87656 -6.87653 -0.74469 -0.73677 -0.65892 Alpha occ. eigenvalues -- -0.61857 -0.53968 -0.51156 -0.47514 -0.45124 Alpha occ. eigenvalues -- -0.42380 -0.37438 -0.34349 -0.26347 -0.24822 Alpha occ. eigenvalues -- -0.24007 -0.22906 -0.21924 -0.19223 -0.18913 Alpha occ. eigenvalues -- -0.18585 -0.16770 -0.15388 -0.14377 -0.13628 Alpha occ. eigenvalues -- -0.11825 -0.11133 -0.10943 -0.07875 -0.02544 Alpha occ. eigenvalues -- -0.02410 0.00093 0.00293 0.01222 0.02881 Alpha occ. eigenvalues -- 0.03350 0.04417 0.04659 Alpha virt. eigenvalues -- 0.15609 0.18158 0.19514 0.19657 0.20142 Alpha virt. eigenvalues -- 0.21183 0.21579 0.23288 0.23852 0.24608 Alpha virt. eigenvalues -- 0.25061 0.26063 0.26477 0.27155 0.27414 Alpha virt. eigenvalues -- 0.28074 0.28939 0.29580 0.30301 0.30635 Alpha virt. eigenvalues -- 0.31383 0.32152 0.32591 0.33068 0.33305 Alpha virt. eigenvalues -- 0.33493 0.34293 0.34478 0.35227 0.35942 Alpha virt. eigenvalues -- 0.36669 0.36739 0.37113 0.37721 0.38450 Alpha virt. eigenvalues -- 0.38951 0.39366 0.40005 0.40543 0.40998 Alpha virt. eigenvalues -- 0.41715 0.41920 0.42625 0.42783 0.43495 Alpha virt. eigenvalues -- 0.44223 0.45051 0.45608 0.46543 0.47098 Alpha virt. eigenvalues -- 0.47627 0.48724 0.49803 0.50349 0.51195 Alpha virt. eigenvalues -- 0.51301 0.52206 0.52395 0.52876 0.54478 Alpha virt. eigenvalues -- 0.55279 0.56712 0.57160 0.57907 0.58171 Alpha virt. eigenvalues -- 0.59221 0.59524 0.60434 0.61101 0.62167 Alpha virt. eigenvalues -- 0.63349 0.63884 0.65244 0.66374 0.67821 Alpha virt. eigenvalues -- 0.68952 0.70725 0.71342 0.72532 0.73091 Alpha virt. eigenvalues -- 0.73395 0.73948 0.74097 0.74664 0.75229 Alpha virt. eigenvalues -- 0.75386 0.75858 0.76091 0.77084 0.77330 Alpha virt. eigenvalues -- 0.77967 0.79456 0.79602 0.80667 0.81093 Alpha virt. eigenvalues -- 0.81713 0.82494 0.82950 0.84220 0.85058 Alpha virt. eigenvalues -- 0.85440 0.86471 0.86907 0.87714 0.88702 Alpha virt. eigenvalues -- 0.89868 0.91232 0.91970 0.93489 0.94598 Alpha virt. eigenvalues -- 0.95477 0.96025 0.96153 0.98118 0.98611 Alpha virt. eigenvalues -- 0.99520 1.00254 1.00753 1.01550 1.02045 Alpha virt. eigenvalues -- 1.03277 1.04333 1.05148 1.06125 1.06589 Alpha virt. eigenvalues -- 1.07647 1.08954 1.09422 1.11010 1.11797 Alpha virt. eigenvalues -- 1.12406 1.14134 1.14275 1.16910 1.18132 Alpha virt. eigenvalues -- 1.19525 1.21427 1.21825 1.24240 1.25385 Alpha virt. eigenvalues -- 1.27067 1.27928 1.30380 1.33707 1.34559 Alpha virt. eigenvalues -- 1.35701 1.37220 1.37433 1.38339 1.42331 Alpha virt. eigenvalues -- 1.43078 1.43626 1.44883 1.45381 1.46872 Alpha virt. eigenvalues -- 1.47359 1.48669 1.49389 1.49599 1.51732 Alpha virt. eigenvalues -- 1.51976 1.52576 1.54625 1.56270 1.57407 Alpha virt. eigenvalues -- 1.57959 1.58921 1.59870 1.61102 1.61671 Alpha virt. eigenvalues -- 1.62609 1.64619 1.65285 1.66933 1.70163 Alpha virt. eigenvalues -- 1.75818 1.77022 1.79943 1.82820 1.84523 Alpha virt. eigenvalues -- 1.86057 1.87942 1.89911 1.91606 1.92083 Alpha virt. eigenvalues -- 1.95064 1.95225 1.96290 1.98895 2.01016 Alpha virt. eigenvalues -- 2.01952 2.04151 2.05160 2.07132 2.07558 Alpha virt. eigenvalues -- 2.08967 2.12390 2.14478 2.14742 2.17402 Alpha virt. eigenvalues -- 2.17788 2.20228 2.24026 2.27963 2.34485 Alpha virt. eigenvalues -- 2.37634 2.38084 2.41829 2.43866 2.46009 Alpha virt. eigenvalues -- 2.49291 2.52094 2.53288 2.53891 2.54656 Alpha virt. eigenvalues -- 2.56045 2.58237 2.59341 2.61325 2.64814 Alpha virt. eigenvalues -- 2.67700 2.68975 2.70295 2.71033 2.72287 Alpha virt. eigenvalues -- 2.74149 2.76083 2.76778 2.80396 2.83411 Alpha virt. eigenvalues -- 2.85857 2.86364 2.89622 2.91309 2.91787 Alpha virt. eigenvalues -- 2.93112 2.96910 2.97925 2.99147 2.99239 Alpha virt. eigenvalues -- 3.00474 3.01793 3.03876 3.06464 3.09647 Alpha virt. eigenvalues -- 3.11159 3.11932 3.15426 3.16033 3.19606 Alpha virt. eigenvalues -- 3.20607 3.25627 3.26932 3.28922 3.31047 Alpha virt. eigenvalues -- 3.32531 3.33034 3.34545 3.37655 3.39168 Alpha virt. eigenvalues -- 3.40292 3.45761 3.47298 3.50380 3.54500 Alpha virt. eigenvalues -- 3.55730 3.57037 3.59065 3.59927 3.60722 Alpha virt. eigenvalues -- 3.62172 3.63824 3.64956 3.66309 3.67878 Alpha virt. eigenvalues -- 3.68611 3.69809 3.71036 3.72429 3.73524 Alpha virt. eigenvalues -- 3.75391 3.77157 3.79740 3.81012 3.81905 Alpha virt. eigenvalues -- 3.83630 3.83810 3.85611 3.86248 3.88665 Alpha virt. eigenvalues -- 3.89879 3.93184 3.95925 3.97301 4.01287 Alpha virt. eigenvalues -- 4.01753 4.02337 4.03390 4.07619 4.10138 Alpha virt. eigenvalues -- 4.15984 4.18025 4.19775 4.20573 4.29901 Alpha virt. eigenvalues -- 4.31677 4.32216 4.33385 4.38621 4.40228 Alpha virt. eigenvalues -- 4.42122 4.52681 4.60310 4.69353 4.76917 Alpha virt. eigenvalues -- 4.89761 5.00634 5.08469 5.38710 5.41267 Alpha virt. eigenvalues -- 5.42913 5.45276 5.51261 5.55146 5.71766 Alpha virt. eigenvalues -- 6.12987 6.27741 6.39754 7.09525 7.17127 Alpha virt. eigenvalues -- 7.17379 7.17811 7.20106 7.25658 7.34303 Alpha virt. eigenvalues -- 7.35295 7.41504 7.46261 7.54944 7.56160 Alpha virt. eigenvalues -- 7.60040 7.61491 7.66889 10.04064 23.91489 Alpha virt. eigenvalues -- 24.11501 24.14162 24.25569 24.29243 24.34792 Alpha virt. eigenvalues -- 24.38074 24.39181 24.43154 26.16733 26.17564 Alpha virt. eigenvalues -- 26.59271 50.29212 50.34396 50.35324 216.02295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.530876 -1.154267 1.962303 -1.539089 0.071357 -0.003867 2 C -1.154267 7.885716 -3.254384 2.158514 -1.744247 -0.030331 3 C 1.962303 -3.254384 25.089236 -11.753154 0.738669 0.063015 4 C -1.539089 2.158514 -11.753154 18.935829 -0.975309 -0.011809 5 C 0.071357 -1.744247 0.738669 -0.975309 10.914600 0.680202 6 O -0.003867 -0.030331 0.063015 -0.011809 0.680202 8.470416 7 C -0.030637 1.862748 -5.435900 -2.361912 -4.387401 -0.733139 8 C -0.545851 -0.163015 -0.806852 0.776385 0.800451 0.054453 9 H 0.012587 -0.087255 0.019260 -0.040678 -0.018019 -0.000916 10 H 0.005332 0.006083 0.011859 0.056680 0.079990 0.002339 11 H -0.000138 0.043706 -0.145099 0.412472 -0.047578 0.003110 12 H 0.003749 -0.143744 0.477230 -0.042358 0.002824 -0.000678 13 H 0.471429 -0.096248 -0.041117 0.012472 -0.005705 0.000008 14 H 0.330846 -0.016651 -0.031576 0.021444 -0.001667 -0.000080 15 H 0.492271 -0.128656 0.046705 -0.039136 0.004882 0.000024 16 C 0.002776 0.021413 -0.380810 -0.685041 0.386637 0.093054 17 H -0.001268 -0.001616 -0.028398 0.077872 -0.024565 -0.042769 18 H 0.000178 0.001581 0.003762 0.016318 0.016877 -0.033151 19 C -0.019246 -0.010256 -0.207062 0.532796 -0.263143 -0.041710 20 O 0.003824 -0.002927 0.172837 0.010591 -0.077683 0.003448 21 O 0.000045 -0.000357 0.005445 0.016411 -0.038682 0.002007 22 Cl 0.000209 -0.003846 0.077003 0.058537 -0.104215 0.036768 7 8 9 10 11 12 1 C -0.030637 -0.545851 0.012587 0.005332 -0.000138 0.003749 2 C 1.862748 -0.163015 -0.087255 0.006083 0.043706 -0.143744 3 C -5.435900 -0.806852 0.019260 0.011859 -0.145099 0.477230 4 C -2.361912 0.776385 -0.040678 0.056680 0.412472 -0.042358 5 C -4.387401 0.800451 -0.018019 0.079990 -0.047578 0.002824 6 O -0.733139 0.054453 -0.000916 0.002339 0.003110 -0.000678 7 C 19.365935 -2.503753 0.085735 0.288676 0.096964 -0.072842 8 C -2.503753 8.548630 0.325709 -0.122166 -0.026878 0.079197 9 H 0.085735 0.325709 0.690382 -0.010290 0.000143 -0.000815 10 H 0.288676 -0.122166 -0.010290 0.647479 -0.000558 0.000172 11 H 0.096964 -0.026878 0.000143 -0.000558 0.494927 -0.008198 12 H -0.072842 0.079197 -0.000815 0.000172 -0.008198 0.666291 13 H 0.004082 0.017054 0.005639 -0.000101 0.000021 -0.000129 14 H 0.017502 0.012481 0.000509 0.000021 -0.000010 0.001486 15 H -0.008398 -0.016061 -0.000071 0.000021 -0.000026 0.002218 16 C 0.560130 0.005089 0.000208 -0.002260 0.001782 -0.000807 17 H -0.015540 0.005548 -0.000005 0.000054 -0.001409 0.000053 18 H -0.012617 -0.001454 -0.000001 0.000029 -0.000048 0.000003 19 C -0.315503 0.059476 -0.000117 0.000547 0.009527 0.000458 20 O -0.066887 -0.003529 -0.000002 0.000038 0.002293 0.000383 21 O 0.001531 0.000154 -0.000000 -0.000000 -0.000431 0.000001 22 Cl -0.039096 -0.001577 0.000004 -0.000024 0.000763 -0.000039 13 14 15 16 17 18 1 C 0.471429 0.330846 0.492271 0.002776 -0.001268 0.000178 2 C -0.096248 -0.016651 -0.128656 0.021413 -0.001616 0.001581 3 C -0.041117 -0.031576 0.046705 -0.380810 -0.028398 0.003762 4 C 0.012472 0.021444 -0.039136 -0.685041 0.077872 0.016318 5 C -0.005705 -0.001667 0.004882 0.386637 -0.024565 0.016877 6 O 0.000008 -0.000080 0.000024 0.093054 -0.042769 -0.033151 7 C 0.004082 0.017502 -0.008398 0.560130 -0.015540 -0.012617 8 C 0.017054 0.012481 -0.016061 0.005089 0.005548 -0.001454 9 H 0.005639 0.000509 -0.000071 0.000208 -0.000005 -0.000001 10 H -0.000101 0.000021 0.000021 -0.002260 0.000054 0.000029 11 H 0.000021 -0.000010 -0.000026 0.001782 -0.001409 -0.000048 12 H -0.000129 0.001486 0.002218 -0.000807 0.000053 0.000003 13 H 0.625807 -0.041839 -0.031300 0.000039 -0.000000 -0.000000 14 H -0.041839 0.678121 -0.061098 -0.000384 0.000003 0.000000 15 H -0.031300 -0.061098 0.646162 0.000266 -0.000001 -0.000000 16 C 0.000039 -0.000384 0.000266 5.835481 0.400072 0.397321 17 H -0.000000 0.000003 -0.000001 0.400072 0.576213 -0.035040 18 H -0.000000 0.000000 -0.000000 0.397321 -0.035040 0.582208 19 C -0.000011 0.000076 -0.000098 -0.190009 -0.006347 -0.035293 20 O -0.000000 0.000002 -0.000001 -0.093544 -0.016940 0.015143 21 O 0.000000 -0.000000 0.000000 -0.077647 0.010140 -0.013921 22 Cl 0.000000 -0.000000 0.000000 -0.042888 -0.064199 -0.058551 19 20 21 22 1 C -0.019246 0.003824 0.000045 0.000209 2 C -0.010256 -0.002927 -0.000357 -0.003846 3 C -0.207062 0.172837 0.005445 0.077003 4 C 0.532796 0.010591 0.016411 0.058537 5 C -0.263143 -0.077683 -0.038682 -0.104215 6 O -0.041710 0.003448 0.002007 0.036768 7 C -0.315503 -0.066887 0.001531 -0.039096 8 C 0.059476 -0.003529 0.000154 -0.001577 9 H -0.000117 -0.000002 -0.000000 0.000004 10 H 0.000547 0.000038 -0.000000 -0.000024 11 H 0.009527 0.002293 -0.000431 0.000763 12 H 0.000458 0.000383 0.000001 -0.000039 13 H -0.000011 -0.000000 0.000000 0.000000 14 H 0.000076 0.000002 -0.000000 -0.000000 15 H -0.000098 -0.000001 0.000000 0.000000 16 C -0.190009 -0.093544 -0.077647 -0.042888 17 H -0.006347 -0.016940 0.010140 -0.064199 18 H -0.035293 0.015143 -0.013921 -0.058551 19 C 5.166285 0.402157 0.476210 -0.096293 20 O 0.402157 8.337196 -0.081380 0.003522 21 O 0.476210 -0.081380 8.308406 -0.010018 22 Cl -0.096293 0.003522 -0.010018 17.918217 Mulliken charges: 1 1 C -0.593420 2 C 0.858038 3 C -0.582971 4 C 0.362164 5 C -0.008275 6 O -0.510395 7 C -0.299679 8 C -0.493491 9 H 0.017993 10 H 0.036084 11 H 0.164663 12 H 0.035544 13 H 0.079899 14 H 0.090815 15 H 0.092296 16 C -0.230880 17 H 0.168140 18 H 0.156653 19 C 0.537556 20 O -0.608541 21 O -0.597916 22 Cl -0.674279 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.330410 2 C 0.858038 3 C -0.547427 4 C 0.526827 5 C -0.008275 6 O -0.510395 7 C -0.263595 8 C -0.475498 16 C 0.093913 19 C 0.537556 20 O -0.608541 21 O -0.597916 22 Cl -0.674279 Electronic spatial extent (au): = 4307.2742 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6362 Y= -2.2237 Z= -1.3290 Tot= 14.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.0473 YY= -111.4787 ZZ= -112.0185 XY= 4.5408 XZ= -3.9429 YZ= -7.2027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5325 YY= 27.0361 ZZ= 26.4964 XY= 4.5408 XZ= -3.9429 YZ= -7.2027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 163.8083 YYY= -14.6851 ZZZ= -2.2169 XYY= 30.2175 XXY= 9.5136 XXZ= 45.5665 XZZ= 38.7536 YZZ= 1.7614 YYZ= 0.9119 XYZ= 31.2615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6641.8801 YYYY= -745.2577 ZZZZ= -669.5557 XXXY= -150.0821 XXXZ= -118.6839 YYYX= 36.3010 YYYZ= -20.6836 ZZZX= -9.2026 ZZZY= -21.1674 XXYY= -1089.3585 XXZZ= -1172.2640 YYZZ= -232.5227 XXYZ= -118.6775 YYXZ= -6.7862 ZZXY= -1.3060 N-N= 7.974064000359D+02 E-N=-4.062092800974D+03 KE= 1.031117092959D+03 B after Tr= 0.018006 0.210896 0.058565 Rot= 0.999388 -0.017048 -0.000536 -0.030529 Ang= -4.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 C,5,B6,6,A5,4,D4,0 C,2,B7,3,A6,4,D5,0 H,8,B8,2,A7,3,D6,0 H,7,B9,8,A8,2,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 C,6,B15,5,A14,4,D13,0 H,16,B16,6,A15,5,D14,0 H,16,B17,17,A16,6,D15,0 C,16,B18,17,A17,18,D16,0 O,19,B19,16,A18,17,D17,0 O,19,B20,16,A19,17,D18,0 Cl,16,B21,17,A20,18,D19,0 Variables: B1=1.50976601 B2=1.40450544 B3=1.38441696 B4=1.43164463 B5=1.28863213 B6=1.43023166 B7=1.39774123 B8=1.09064394 B9=1.08618327 B10=1.08611571 B11=1.09003982 B12=1.09553767 B13=1.10026165 B14=1.09775459 B15=2.16043098 B16=1.07411011 B17=1.07251843 B18=1.53960087 B19=1.25649335 B20=1.25109826 B21=2.43469702 A1=121.62620631 A2=122.87805614 A3=121.29089606 A4=123.6592757 A5=121.10674521 A6=116.47357857 A7=119.02975268 A8=120.4671048 A9=117.391307 A10=118.32231661 A11=110.96404854 A12=112.86076763 A13=112.15020822 A14=122.86117035 A15=85.81435951 A16=119.51965505 A17=120.42885542 A18=115.1097832 A19=115.50336033 A20=84.62305893 D1=178.61867415 D2=-0.28678765 D3=179.84480829 D4=179.29645833 D5=-0.22700651 D6=-179.65595817 D7=-179.89302035 D8=1.63710327 D9=-179.70178118 D10=168.16954454 D11=-71.91208349 D12=48.33159443 D13=28.97439963 D14=31.85420714 D15=-76.11807592 D16=176.34984201 D17=-2.48644559 D18=178.89049685 D19=-81.64771202 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-311+G(2d,p)\C9H9Cl1O3(2-)\ESSELMAN\1 6-May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) fr eq\\C9H9O3Cl(-2) constrained\\-2,1\C,0.0133438173,0.0760836815,0.05269 77934\C,0.0258111858,-0.0008970875,1.560448417\C,1.2269729647,0.005667 9286,2.2883239556\C,1.2677780988,-0.0357954466,3.6715180986\C,0.067048 4478,-0.0824394565,4.4497719051\O,0.0518321287,-0.1249653271,5.7376122 579\C,-1.1481690074,-0.0941030141,3.6956677335\C,-1.1546865959,-0.0571 624045,2.3067323834\H,-2.1115180657,-0.0700505989,1.783462246\H,-2.081 2812522,-0.1393701925,4.2497855075\H,2.2120298151,-0.064352139,4.20744 76997\H,2.17077541,0.0352825177,1.7437629121\H,-0.9828206837,-0.150187 998,-0.3431054365\H,0.2891744119,1.0713152376,-0.3267851802\H,0.713132 726,-0.6358800532,-0.4038854593\C,1.6097884459,0.7420889017,6.95763319 86\H,1.7074081876,1.4718192886,6.1755357099\H,0.7843588535,0.805466807 8,7.6395019604\C,2.5963408849,-0.4360912723,7.0523781966\O,3.456134671 6,-0.4864741352,6.1375056711\O,2.4106639472,-1.218412028,8.010890149\C l,2.6462248643,2.4416521219,8.3594298946\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-1034.4590624\RMSD=4.787e-09\RMSF=6.062e-06\Dipole=-2.738562 ,0.0671011,-5.1665182\Quadrupole=11.3020382,13.5353521,-24.8373903,-2. 3105554,-26.4540761,-8.2259649\PG=C01 [X(C9H9Cl1O3)]\\@ The archive entry for this job was punched. A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 8 hours 22 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 31 minutes 43.6 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:01:03 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" ------------------------ C9H9O3Cl(-2) constrained ------------------------ Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0133438173,0.0760836815,0.0526977934 C,0,0.0258111858,-0.0008970875,1.560448417 C,0,1.2269729647,0.0056679286,2.2883239556 C,0,1.2677780988,-0.0357954466,3.6715180986 C,0,0.0670484478,-0.0824394565,4.4497719051 O,0,0.0518321287,-0.1249653271,5.7376122579 C,0,-1.1481690074,-0.0941030141,3.6956677335 C,0,-1.1546865959,-0.0571624045,2.3067323834 H,0,-2.1115180657,-0.0700505989,1.783462246 H,0,-2.0812812522,-0.1393701925,4.2497855075 H,0,2.2120298151,-0.064352139,4.2074476997 H,0,2.17077541,0.0352825177,1.7437629121 H,0,-0.9828206837,-0.150187998,-0.3431054365 H,0,0.2891744119,1.0713152376,-0.3267851802 H,0,0.713132726,-0.6358800532,-0.4038854593 C,0,1.6097884459,0.7420889017,6.9576331986 H,0,1.7074081876,1.4718192886,6.1755357099 H,0,0.7843588535,0.8054668078,7.6395019604 C,0,2.5963408849,-0.4360912723,7.0523781966 O,0,3.4561346716,-0.4864741352,6.1375056711 O,0,2.4106639472,-1.218412028,8.010890149 Cl,0,2.6462248643,2.4416521219,8.3594298946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0978 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3977 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3844 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.09 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4316 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2886 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.4302 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.1604 calculate D2E/DX2 analytically ! ! R14 R(6,17) 2.3415 calculate D2E/DX2 analytically ! ! R15 R(6,18) 2.2404 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3894 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0862 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(11,20) 2.3348 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0741 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0725 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.5396 calculate D2E/DX2 analytically ! ! R23 R(16,22) 2.4347 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.2565 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.2511 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.964 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.8608 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 112.1502 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.8681 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.1832 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.4625 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6262 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.8898 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 116.4736 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.8781 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.7971 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.3223 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.2909 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 121.2929 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.3913 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.6593 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 115.2306 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 121.1067 calculate D2E/DX2 analytically ! ! A19 A(5,6,16) 122.8612 calculate D2E/DX2 analytically ! ! A20 A(5,6,17) 98.9783 calculate D2E/DX2 analytically ! ! A21 A(5,6,18) 146.1822 calculate D2E/DX2 analytically ! ! A22 A(17,6,18) 47.688 calculate D2E/DX2 analytically ! ! A23 A(5,7,8) 122.062 calculate D2E/DX2 analytically ! ! A24 A(5,7,10) 117.4699 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 120.4671 calculate D2E/DX2 analytically ! ! A26 A(2,8,7) 122.0619 calculate D2E/DX2 analytically ! ! A27 A(2,8,9) 119.0298 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 118.9082 calculate D2E/DX2 analytically ! ! A29 A(4,11,20) 151.1541 calculate D2E/DX2 analytically ! ! A30 A(6,16,19) 100.9365 calculate D2E/DX2 analytically ! ! A31 A(6,16,22) 155.8215 calculate D2E/DX2 analytically ! ! A32 A(17,16,18) 119.5197 calculate D2E/DX2 analytically ! ! A33 A(17,16,19) 120.4289 calculate D2E/DX2 analytically ! ! A34 A(17,16,22) 84.6231 calculate D2E/DX2 analytically ! ! A35 A(18,16,19) 119.9508 calculate D2E/DX2 analytically ! ! A36 A(18,16,22) 85.4301 calculate D2E/DX2 analytically ! ! A37 A(19,16,22) 103.0605 calculate D2E/DX2 analytically ! ! A38 A(16,19,20) 115.1098 calculate D2E/DX2 analytically ! ! A39 A(16,19,21) 115.5034 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 129.3694 calculate D2E/DX2 analytically ! ! A41 A(11,20,19) 103.2988 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 168.1695 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,8) -13.0474 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -71.9121 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) 106.8709 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 48.3316 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) -132.8854 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.6187 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) -1.969 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) -0.227 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,12) 179.1853 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -178.3453 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,9) 1.5017 calculate D2E/DX2 analytically ! ! D13 D(3,2,8,7) 0.4971 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,9) -179.656 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.2868 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 177.8509 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.7018 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -1.5641 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 179.8448 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) 0.5107 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) 1.6371 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,7) -177.697 calculate D2E/DX2 analytically ! ! D23 D(3,4,11,20) -161.9985 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,20) 16.2091 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 28.9744 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,17) 43.1238 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,18) 51.7545 calculate D2E/DX2 analytically ! ! D28 D(7,5,6,16) -151.7291 calculate D2E/DX2 analytically ! ! D29 D(7,5,6,17) -137.5797 calculate D2E/DX2 analytically ! ! D30 D(7,5,6,18) -128.949 calculate D2E/DX2 analytically ! ! D31 D(4,5,7,8) -0.2469 calculate D2E/DX2 analytically ! ! D32 D(4,5,7,10) 179.3946 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,8) -179.5995 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,10) 0.042 calculate D2E/DX2 analytically ! ! D35 D(5,6,16,19) -88.3494 calculate D2E/DX2 analytically ! ! D36 D(5,6,16,22) 98.7499 calculate D2E/DX2 analytically ! ! D37 D(5,7,8,2) -0.2621 calculate D2E/DX2 analytically ! ! D38 D(5,7,8,9) 179.8908 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,2) -179.893 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) 0.2598 calculate D2E/DX2 analytically ! ! D41 D(4,11,20,19) -21.0569 calculate D2E/DX2 analytically ! ! D42 D(6,16,19,20) 89.0771 calculate D2E/DX2 analytically ! ! D43 D(6,16,19,21) -89.546 calculate D2E/DX2 analytically ! ! D44 D(17,16,19,20) -2.4864 calculate D2E/DX2 analytically ! ! D45 D(17,16,19,21) 178.8905 calculate D2E/DX2 analytically ! ! D46 D(18,16,19,20) 173.8477 calculate D2E/DX2 analytically ! ! D47 D(18,16,19,21) -4.7754 calculate D2E/DX2 analytically ! ! D48 D(22,16,19,20) -93.9016 calculate D2E/DX2 analytically ! ! D49 D(22,16,19,21) 87.4753 calculate D2E/DX2 analytically ! ! D50 D(16,19,20,11) -44.5218 calculate D2E/DX2 analytically ! ! D51 D(21,19,20,11) 133.8706 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 0.013344 0.076084 0.052698 2 6 0 0.025811 -0.000897 1.560448 3 6 0 1.226973 0.005668 2.288324 4 6 0 1.267778 -0.035795 3.671518 5 6 0 0.067048 -0.082439 4.449772 6 8 0 0.051832 -0.124965 5.737612 7 6 0 -1.148169 -0.094103 3.695668 8 6 0 -1.154687 -0.057162 2.306732 9 1 0 -2.111518 -0.070051 1.783462 10 1 0 -2.081281 -0.139370 4.249786 11 1 0 2.212030 -0.064352 4.207448 12 1 0 2.170775 0.035283 1.743763 13 1 0 -0.982821 -0.150188 -0.343105 14 1 0 0.289174 1.071315 -0.326785 15 1 0 0.713133 -0.635880 -0.403885 16 6 0 1.609788 0.742089 6.957633 17 1 0 1.707408 1.471819 6.175536 18 1 0 0.784359 0.805467 7.639502 19 6 0 2.596341 -0.436091 7.052378 20 8 0 3.456135 -0.486474 6.137506 21 8 0 2.410664 -1.218412 8.010890 22 17 0 2.646225 2.441652 8.359430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509766 0.000000 3 C 2.544775 1.404505 0.000000 4 C 3.831708 2.449554 1.384417 0.000000 5 C 4.400258 2.890768 2.454597 1.431645 0.000000 6 O 5.688599 4.179087 3.646315 2.399004 1.288632 7 C 3.827441 2.438458 2.762584 2.416771 1.430232 8 C 2.542188 1.397741 2.382559 2.780545 2.466960 9 H 2.744438 2.150045 3.377298 3.871120 3.443184 10 H 4.695681 3.419290 3.848755 3.400194 2.158369 11 H 4.702753 3.433684 2.158304 1.086116 2.158702 12 H 2.741510 2.153087 1.090040 2.129952 3.429579 13 H 1.095538 2.159431 3.439753 4.603855 4.906984 14 H 1.100262 2.186470 2.975545 4.262603 4.918942 15 H 1.097755 2.175827 2.814890 4.156519 4.927648 16 C 7.118310 5.673677 4.742501 3.394205 3.057656 17 H 6.504389 5.127933 4.182204 2.955720 2.843371 18 H 7.660683 6.179038 5.428692 4.084888 3.387815 19 C 7.478618 6.079335 4.976598 3.654522 3.646361 20 O 7.013855 5.740414 4.475217 3.327628 3.807571 21 O 8.411640 6.984129 5.970533 4.640573 4.411862 22 Cl 9.029384 7.684970 6.693775 5.478538 5.320584 6 7 8 9 10 6 O 0.000000 7 C 2.368648 0.000000 8 C 3.637475 1.389442 0.000000 9 H 4.507594 2.141296 1.090644 0.000000 10 H 2.600771 1.086183 2.154250 2.467483 0.000000 11 H 2.647930 3.399079 3.866206 4.956693 4.294175 12 H 4.523984 3.852540 3.374045 4.283773 4.938688 13 H 6.168166 4.042546 2.657034 2.408873 4.722434 14 H 6.185817 4.427672 3.208366 3.393992 5.294319 15 H 6.198092 4.534788 3.342321 3.617085 5.450865 16 C 2.160431 4.352696 5.469187 6.424931 4.661910 17 H 2.341459 4.093431 5.049456 6.020953 4.545175 18 H 2.240420 4.483048 5.739552 6.591345 4.538148 19 C 2.880961 5.040418 6.060936 7.075267 5.461018 20 O 3.446720 5.226484 6.009892 7.080244 5.860627 21 O 3.453622 5.705305 6.826246 7.781370 5.957165 22 Cl 4.493587 6.525194 7.571403 8.496359 6.774966 11 12 13 14 15 11 H 0.000000 12 H 2.466044 0.000000 13 H 5.560753 3.786104 0.000000 14 H 5.054343 2.983447 1.763607 0.000000 15 H 4.882390 2.680965 1.765177 1.760739 0.000000 16 C 2.928577 5.291382 7.798626 7.410477 7.542861 17 H 2.547123 4.681769 7.236085 6.667231 6.979954 18 H 3.817568 6.105332 8.231538 7.986089 8.171820 19 C 2.894739 5.346466 8.221029 7.877014 7.693000 20 O 2.334761 4.607532 7.862298 7.365012 7.094799 21 O 3.979634 6.395794 9.079983 8.902831 8.604034 22 Cl 4.869039 7.055758 9.778636 9.104056 9.487030 16 17 18 19 20 16 C 0.000000 17 H 1.074110 0.000000 18 H 1.072518 1.854520 0.000000 19 C 1.539601 2.280170 2.273645 0.000000 20 O 2.364523 2.625720 3.326183 1.256493 0.000000 21 O 2.365231 3.331732 2.622762 1.251098 2.266784 22 Cl 2.434697 2.567362 2.581074 3.161057 3.763884 21 22 21 O 0.000000 22 Cl 3.684160 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] 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 4.958000 0.469970 -0.941861 2 6 0 3.598145 0.132332 -0.379555 3 6 0 2.461001 0.894025 -0.694774 4 6 0 1.197556 0.591545 -0.216419 5 6 0 0.975680 -0.537231 0.635779 6 8 0 -0.178977 -0.858941 1.108899 7 6 0 2.142915 -1.300494 0.952885 8 6 0 3.398619 -0.966820 0.460525 9 1 0 4.254339 -1.583984 0.736852 10 1 0 2.017734 -2.159619 1.605592 11 1 0 0.341433 1.218259 -0.448645 12 1 0 2.575575 1.767781 -1.336342 13 1 0 5.745112 -0.093936 -0.429349 14 1 0 5.046494 0.239298 -2.014024 15 1 0 5.198404 1.535428 -0.832005 16 6 0 -2.029795 -0.414888 0.086768 17 1 0 -1.466845 -0.536785 -0.819842 18 1 0 -2.329392 -1.281365 0.643325 19 6 0 -2.334401 0.992247 0.632256 20 8 0 -1.839218 1.939106 -0.028824 21 8 0 -3.014550 1.027564 1.681731 22 17 0 -3.960424 -0.890060 -1.318449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3410091 0.2656287 0.2616179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 797.4064000359 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 1.20D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385106/Gau-100099.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1034.45906239 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 413 NBasis= 413 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 413 NOA= 53 NOB= 53 NVA= 360 NVB= 360 **** Warning!!: The largest alpha MO coefficient is 0.16892379D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3697002881. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.77D-14 1.45D-09 XBig12= 3.27D+02 7.69D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.77D-14 1.45D-09 XBig12= 7.41D+01 1.35D+00. 66 vectors produced by pass 2 Test12= 2.77D-14 1.45D-09 XBig12= 1.43D+00 1.68D-01. 66 vectors produced by pass 3 Test12= 2.77D-14 1.45D-09 XBig12= 7.70D-03 1.08D-02. 66 vectors produced by pass 4 Test12= 2.77D-14 1.45D-09 XBig12= 3.65D-05 4.98D-04. 66 vectors produced by pass 5 Test12= 2.77D-14 1.45D-09 XBig12= 8.41D-08 3.05D-05. 34 vectors produced by pass 6 Test12= 2.77D-14 1.45D-09 XBig12= 1.58D-10 1.27D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.45D-09 XBig12= 2.61D-13 5.34D-08. 3 vectors produced by pass 8 Test12= 2.77D-14 1.45D-09 XBig12= 4.54D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 69 vectors. Isotropic polarizability for W= 0.000000 188.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.20647 -18.82726 -18.78286 -18.78267 -9.98257 Alpha occ. eigenvalues -- -9.98126 -9.97660 -9.96958 -9.94962 -9.94573 Alpha occ. eigenvalues -- -9.94280 -9.92750 -9.91593 -9.11951 -6.88016 Alpha occ. eigenvalues -- -6.87656 -6.87653 -0.74469 -0.73677 -0.65892 Alpha occ. eigenvalues -- -0.61857 -0.53968 -0.51156 -0.47514 -0.45124 Alpha occ. eigenvalues -- -0.42380 -0.37438 -0.34349 -0.26347 -0.24822 Alpha occ. eigenvalues -- -0.24007 -0.22906 -0.21924 -0.19223 -0.18913 Alpha occ. eigenvalues -- -0.18585 -0.16770 -0.15388 -0.14377 -0.13628 Alpha occ. eigenvalues -- -0.11825 -0.11133 -0.10943 -0.07875 -0.02544 Alpha occ. eigenvalues -- -0.02410 0.00093 0.00293 0.01222 0.02881 Alpha occ. eigenvalues -- 0.03350 0.04417 0.04659 Alpha virt. eigenvalues -- 0.15609 0.18158 0.19514 0.19657 0.20142 Alpha virt. eigenvalues -- 0.21183 0.21579 0.23288 0.23852 0.24608 Alpha virt. eigenvalues -- 0.25061 0.26063 0.26477 0.27155 0.27414 Alpha virt. eigenvalues -- 0.28074 0.28939 0.29580 0.30301 0.30635 Alpha virt. eigenvalues -- 0.31383 0.32152 0.32591 0.33068 0.33305 Alpha virt. eigenvalues -- 0.33493 0.34293 0.34478 0.35227 0.35942 Alpha virt. eigenvalues -- 0.36669 0.36739 0.37113 0.37721 0.38450 Alpha virt. eigenvalues -- 0.38951 0.39366 0.40005 0.40543 0.40998 Alpha virt. eigenvalues -- 0.41715 0.41920 0.42625 0.42783 0.43495 Alpha virt. eigenvalues -- 0.44223 0.45051 0.45608 0.46543 0.47098 Alpha virt. eigenvalues -- 0.47627 0.48724 0.49803 0.50349 0.51195 Alpha virt. eigenvalues -- 0.51301 0.52206 0.52395 0.52876 0.54478 Alpha virt. eigenvalues -- 0.55279 0.56712 0.57160 0.57907 0.58171 Alpha virt. eigenvalues -- 0.59221 0.59524 0.60434 0.61101 0.62167 Alpha virt. eigenvalues -- 0.63349 0.63884 0.65244 0.66374 0.67821 Alpha virt. eigenvalues -- 0.68952 0.70725 0.71342 0.72532 0.73091 Alpha virt. eigenvalues -- 0.73395 0.73948 0.74097 0.74664 0.75229 Alpha virt. eigenvalues -- 0.75386 0.75858 0.76091 0.77084 0.77330 Alpha virt. eigenvalues -- 0.77967 0.79456 0.79602 0.80667 0.81093 Alpha virt. eigenvalues -- 0.81713 0.82494 0.82950 0.84220 0.85058 Alpha virt. eigenvalues -- 0.85440 0.86471 0.86907 0.87714 0.88702 Alpha virt. eigenvalues -- 0.89868 0.91232 0.91970 0.93489 0.94598 Alpha virt. eigenvalues -- 0.95477 0.96025 0.96153 0.98118 0.98611 Alpha virt. eigenvalues -- 0.99520 1.00254 1.00753 1.01550 1.02045 Alpha virt. eigenvalues -- 1.03277 1.04333 1.05148 1.06125 1.06589 Alpha virt. eigenvalues -- 1.07647 1.08954 1.09422 1.11010 1.11797 Alpha virt. eigenvalues -- 1.12406 1.14134 1.14275 1.16910 1.18132 Alpha virt. eigenvalues -- 1.19525 1.21427 1.21825 1.24240 1.25385 Alpha virt. eigenvalues -- 1.27067 1.27928 1.30380 1.33707 1.34559 Alpha virt. eigenvalues -- 1.35701 1.37220 1.37433 1.38339 1.42331 Alpha virt. eigenvalues -- 1.43078 1.43626 1.44883 1.45381 1.46872 Alpha virt. eigenvalues -- 1.47359 1.48669 1.49389 1.49599 1.51732 Alpha virt. eigenvalues -- 1.51976 1.52576 1.54625 1.56270 1.57407 Alpha virt. eigenvalues -- 1.57959 1.58921 1.59870 1.61102 1.61671 Alpha virt. eigenvalues -- 1.62609 1.64619 1.65285 1.66933 1.70163 Alpha virt. eigenvalues -- 1.75818 1.77022 1.79943 1.82820 1.84523 Alpha virt. eigenvalues -- 1.86057 1.87942 1.89911 1.91606 1.92083 Alpha virt. eigenvalues -- 1.95064 1.95225 1.96290 1.98895 2.01016 Alpha virt. eigenvalues -- 2.01952 2.04151 2.05160 2.07132 2.07558 Alpha virt. eigenvalues -- 2.08967 2.12390 2.14478 2.14742 2.17402 Alpha virt. eigenvalues -- 2.17788 2.20228 2.24026 2.27963 2.34485 Alpha virt. eigenvalues -- 2.37634 2.38084 2.41829 2.43866 2.46009 Alpha virt. eigenvalues -- 2.49291 2.52094 2.53288 2.53891 2.54656 Alpha virt. eigenvalues -- 2.56045 2.58237 2.59341 2.61325 2.64814 Alpha virt. eigenvalues -- 2.67700 2.68975 2.70295 2.71033 2.72287 Alpha virt. eigenvalues -- 2.74149 2.76083 2.76778 2.80396 2.83411 Alpha virt. eigenvalues -- 2.85857 2.86364 2.89622 2.91309 2.91787 Alpha virt. eigenvalues -- 2.93112 2.96910 2.97925 2.99147 2.99239 Alpha virt. eigenvalues -- 3.00474 3.01793 3.03876 3.06464 3.09647 Alpha virt. eigenvalues -- 3.11159 3.11932 3.15426 3.16033 3.19606 Alpha virt. eigenvalues -- 3.20607 3.25627 3.26932 3.28922 3.31047 Alpha virt. eigenvalues -- 3.32531 3.33034 3.34545 3.37655 3.39168 Alpha virt. eigenvalues -- 3.40292 3.45761 3.47298 3.50380 3.54500 Alpha virt. eigenvalues -- 3.55730 3.57037 3.59065 3.59927 3.60722 Alpha virt. eigenvalues -- 3.62172 3.63824 3.64956 3.66309 3.67878 Alpha virt. eigenvalues -- 3.68611 3.69809 3.71036 3.72429 3.73524 Alpha virt. eigenvalues -- 3.75391 3.77157 3.79740 3.81012 3.81905 Alpha virt. eigenvalues -- 3.83630 3.83810 3.85611 3.86248 3.88665 Alpha virt. eigenvalues -- 3.89879 3.93184 3.95925 3.97301 4.01287 Alpha virt. eigenvalues -- 4.01753 4.02337 4.03390 4.07619 4.10138 Alpha virt. eigenvalues -- 4.15984 4.18025 4.19775 4.20573 4.29901 Alpha virt. eigenvalues -- 4.31677 4.32216 4.33385 4.38620 4.40228 Alpha virt. eigenvalues -- 4.42122 4.52681 4.60310 4.69353 4.76917 Alpha virt. eigenvalues -- 4.89761 5.00634 5.08469 5.38710 5.41267 Alpha virt. eigenvalues -- 5.42913 5.45276 5.51261 5.55146 5.71766 Alpha virt. eigenvalues -- 6.12987 6.27741 6.39754 7.09525 7.17127 Alpha virt. eigenvalues -- 7.17379 7.17811 7.20106 7.25658 7.34303 Alpha virt. eigenvalues -- 7.35295 7.41504 7.46261 7.54944 7.56160 Alpha virt. eigenvalues -- 7.60040 7.61491 7.66889 10.04064 23.91489 Alpha virt. eigenvalues -- 24.11501 24.14162 24.25569 24.29243 24.34792 Alpha virt. eigenvalues -- 24.38074 24.39181 24.43154 26.16733 26.17564 Alpha virt. eigenvalues -- 26.59271 50.29212 50.34396 50.35324 216.02295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.530876 -1.154267 1.962303 -1.539089 0.071357 -0.003867 2 C -1.154267 7.885716 -3.254384 2.158514 -1.744247 -0.030331 3 C 1.962303 -3.254384 25.089236 -11.753154 0.738669 0.063015 4 C -1.539089 2.158514 -11.753154 18.935829 -0.975309 -0.011809 5 C 0.071357 -1.744247 0.738669 -0.975309 10.914600 0.680202 6 O -0.003867 -0.030331 0.063015 -0.011809 0.680202 8.470416 7 C -0.030637 1.862748 -5.435900 -2.361912 -4.387402 -0.733139 8 C -0.545852 -0.163015 -0.806852 0.776385 0.800451 0.054453 9 H 0.012587 -0.087255 0.019260 -0.040678 -0.018019 -0.000916 10 H 0.005332 0.006083 0.011859 0.056680 0.079990 0.002339 11 H -0.000138 0.043706 -0.145099 0.412472 -0.047578 0.003110 12 H 0.003749 -0.143744 0.477230 -0.042358 0.002824 -0.000678 13 H 0.471429 -0.096248 -0.041117 0.012472 -0.005705 0.000008 14 H 0.330846 -0.016651 -0.031576 0.021444 -0.001667 -0.000080 15 H 0.492271 -0.128656 0.046705 -0.039136 0.004882 0.000024 16 C 0.002776 0.021413 -0.380810 -0.685041 0.386637 0.093054 17 H -0.001268 -0.001616 -0.028398 0.077872 -0.024565 -0.042769 18 H 0.000178 0.001581 0.003762 0.016318 0.016877 -0.033151 19 C -0.019246 -0.010256 -0.207062 0.532796 -0.263143 -0.041710 20 O 0.003824 -0.002927 0.172837 0.010591 -0.077683 0.003448 21 O 0.000045 -0.000357 0.005445 0.016411 -0.038682 0.002007 22 Cl 0.000209 -0.003846 0.077003 0.058537 -0.104215 0.036768 7 8 9 10 11 12 1 C -0.030637 -0.545852 0.012587 0.005332 -0.000138 0.003749 2 C 1.862748 -0.163015 -0.087255 0.006083 0.043706 -0.143744 3 C -5.435900 -0.806852 0.019260 0.011859 -0.145099 0.477230 4 C -2.361912 0.776385 -0.040678 0.056680 0.412472 -0.042358 5 C -4.387402 0.800451 -0.018019 0.079990 -0.047578 0.002824 6 O -0.733139 0.054453 -0.000916 0.002339 0.003110 -0.000678 7 C 19.365935 -2.503753 0.085735 0.288676 0.096964 -0.072842 8 C -2.503753 8.548630 0.325709 -0.122166 -0.026878 0.079197 9 H 0.085735 0.325709 0.690382 -0.010290 0.000143 -0.000815 10 H 0.288676 -0.122166 -0.010290 0.647479 -0.000558 0.000172 11 H 0.096964 -0.026878 0.000143 -0.000558 0.494927 -0.008198 12 H -0.072842 0.079197 -0.000815 0.000172 -0.008198 0.666291 13 H 0.004082 0.017054 0.005639 -0.000101 0.000021 -0.000129 14 H 0.017502 0.012481 0.000509 0.000021 -0.000010 0.001486 15 H -0.008398 -0.016061 -0.000071 0.000021 -0.000026 0.002218 16 C 0.560130 0.005089 0.000208 -0.002260 0.001782 -0.000807 17 H -0.015540 0.005548 -0.000005 0.000054 -0.001409 0.000053 18 H -0.012617 -0.001454 -0.000001 0.000029 -0.000048 0.000003 19 C -0.315503 0.059476 -0.000117 0.000547 0.009527 0.000458 20 O -0.066887 -0.003529 -0.000002 0.000038 0.002293 0.000383 21 O 0.001531 0.000154 -0.000000 -0.000000 -0.000431 0.000001 22 Cl -0.039096 -0.001577 0.000004 -0.000024 0.000763 -0.000039 13 14 15 16 17 18 1 C 0.471429 0.330846 0.492271 0.002776 -0.001268 0.000178 2 C -0.096248 -0.016651 -0.128656 0.021413 -0.001616 0.001581 3 C -0.041117 -0.031576 0.046705 -0.380810 -0.028398 0.003762 4 C 0.012472 0.021444 -0.039136 -0.685041 0.077872 0.016318 5 C -0.005705 -0.001667 0.004882 0.386637 -0.024565 0.016877 6 O 0.000008 -0.000080 0.000024 0.093054 -0.042769 -0.033151 7 C 0.004082 0.017502 -0.008398 0.560130 -0.015540 -0.012617 8 C 0.017054 0.012481 -0.016061 0.005089 0.005548 -0.001454 9 H 0.005639 0.000509 -0.000071 0.000208 -0.000005 -0.000001 10 H -0.000101 0.000021 0.000021 -0.002260 0.000054 0.000029 11 H 0.000021 -0.000010 -0.000026 0.001782 -0.001409 -0.000048 12 H -0.000129 0.001486 0.002218 -0.000807 0.000053 0.000003 13 H 0.625807 -0.041839 -0.031300 0.000039 -0.000000 -0.000000 14 H -0.041839 0.678121 -0.061098 -0.000384 0.000003 0.000000 15 H -0.031300 -0.061098 0.646162 0.000266 -0.000001 -0.000000 16 C 0.000039 -0.000384 0.000266 5.835481 0.400072 0.397321 17 H -0.000000 0.000003 -0.000001 0.400072 0.576213 -0.035040 18 H -0.000000 0.000000 -0.000000 0.397321 -0.035040 0.582208 19 C -0.000011 0.000076 -0.000098 -0.190009 -0.006347 -0.035293 20 O -0.000000 0.000002 -0.000001 -0.093544 -0.016940 0.015143 21 O 0.000000 -0.000000 0.000000 -0.077647 0.010140 -0.013921 22 Cl 0.000000 -0.000000 0.000000 -0.042888 -0.064199 -0.058551 19 20 21 22 1 C -0.019246 0.003824 0.000045 0.000209 2 C -0.010256 -0.002927 -0.000357 -0.003846 3 C -0.207062 0.172837 0.005445 0.077003 4 C 0.532796 0.010591 0.016411 0.058537 5 C -0.263143 -0.077683 -0.038682 -0.104215 6 O -0.041710 0.003448 0.002007 0.036768 7 C -0.315503 -0.066887 0.001531 -0.039096 8 C 0.059476 -0.003529 0.000154 -0.001577 9 H -0.000117 -0.000002 -0.000000 0.000004 10 H 0.000547 0.000038 -0.000000 -0.000024 11 H 0.009527 0.002293 -0.000431 0.000763 12 H 0.000458 0.000383 0.000001 -0.000039 13 H -0.000011 -0.000000 0.000000 0.000000 14 H 0.000076 0.000002 -0.000000 -0.000000 15 H -0.000098 -0.000001 0.000000 0.000000 16 C -0.190009 -0.093544 -0.077647 -0.042888 17 H -0.006347 -0.016940 0.010140 -0.064199 18 H -0.035293 0.015143 -0.013921 -0.058551 19 C 5.166286 0.402157 0.476210 -0.096293 20 O 0.402157 8.337196 -0.081380 0.003522 21 O 0.476210 -0.081380 8.308406 -0.010018 22 Cl -0.096293 0.003522 -0.010018 17.918217 Mulliken charges: 1 1 C -0.593420 2 C 0.858038 3 C -0.582971 4 C 0.362164 5 C -0.008275 6 O -0.510394 7 C -0.299679 8 C -0.493491 9 H 0.017993 10 H 0.036084 11 H 0.164663 12 H 0.035544 13 H 0.079899 14 H 0.090815 15 H 0.092296 16 C -0.230880 17 H 0.168140 18 H 0.156653 19 C 0.537556 20 O -0.608541 21 O -0.597916 22 Cl -0.674279 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.330410 2 C 0.858038 3 C -0.547427 4 C 0.526827 5 C -0.008275 6 O -0.510394 7 C -0.263595 8 C -0.475498 16 C 0.093913 19 C 0.537556 20 O -0.608541 21 O -0.597916 22 Cl -0.674279 APT charges: 1 1 C 0.287705 2 C -0.356161 3 C 0.188557 4 C -0.296433 5 C 0.923644 6 O -1.433020 7 C -0.362878 8 C 0.133159 9 H -0.055547 10 H -0.009262 11 H 0.123564 12 H -0.031826 13 H -0.063657 14 H -0.133569 15 H -0.100205 16 C 1.233063 17 H -0.095684 18 H -0.067489 19 C 1.070463 20 O -0.938851 21 O -0.940773 22 Cl -1.074798 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009726 2 C -0.356161 3 C 0.156730 4 C -0.172870 5 C 0.923644 6 O -1.433020 7 C -0.372140 8 C 0.077612 16 C 1.069890 19 C 1.070463 20 O -0.938851 21 O -0.940773 22 Cl -1.074798 Electronic spatial extent (au): = 4307.2742 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6362 Y= -2.2237 Z= -1.3290 Tot= 14.8637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.0473 YY= -111.4787 ZZ= -112.0185 XY= 4.5408 XZ= -3.9429 YZ= -7.2027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5325 YY= 27.0361 ZZ= 26.4964 XY= 4.5408 XZ= -3.9429 YZ= -7.2027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 163.8083 YYY= -14.6851 ZZZ= -2.2169 XYY= 30.2175 XXY= 9.5136 XXZ= 45.5665 XZZ= 38.7536 YZZ= 1.7614 YYZ= 0.9119 XYZ= 31.2615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6641.8801 YYYY= -745.2577 ZZZZ= -669.5557 XXXY= -150.0821 XXXZ= -118.6839 YYYX= 36.3010 YYYZ= -20.6836 ZZZX= -9.2026 ZZZY= -21.1674 XXYY= -1089.3585 XXZZ= -1172.2640 YYZZ= -232.5227 XXYZ= -118.6775 YYXZ= -6.7862 ZZXY= -1.3060 N-N= 7.974064000359D+02 E-N=-4.062092800446D+03 KE= 1.031117092707D+03 Exact polarizability: 273.059 10.491 147.347 5.944 -10.964 145.045 Approx polarizability: 343.170 13.984 226.823 1.646 -33.998 234.030 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 --- -321.2119 0.0009 0.0010 0.0014 1.5258 2.1049 Low frequencies --- 7.1941 23.9950 27.9462 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 444.7711723 20.1662157 80.1695538 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 -- -321.2119 23.9842 27.9447 Red. masses -- 12.5024 3.0752 1.3940 Frc consts -- 0.7600 0.0010 0.0006 IR Inten -- 1153.1464 0.3447 0.0631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.05 -0.11 -0.15 -0.01 -0.02 -0.02 2 6 -0.04 -0.01 0.02 -0.03 -0.03 -0.05 -0.02 -0.03 -0.04 3 6 -0.01 0.01 -0.01 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 4 6 -0.04 0.03 -0.04 -0.01 0.02 0.03 -0.00 0.01 0.02 5 6 -0.07 0.06 -0.08 -0.01 0.04 0.06 -0.00 0.02 0.03 6 8 -0.17 0.05 -0.11 0.00 0.07 0.10 0.00 0.05 0.06 7 6 -0.12 0.04 -0.01 -0.01 0.04 0.05 -0.01 -0.00 -0.00 8 6 -0.08 0.01 0.02 -0.02 -0.00 -0.00 -0.02 -0.03 -0.04 9 1 -0.12 -0.01 0.05 -0.02 -0.01 -0.01 -0.02 -0.04 -0.06 10 1 -0.15 0.04 -0.02 -0.00 0.06 0.08 -0.01 -0.01 -0.01 11 1 -0.03 0.04 -0.07 -0.01 0.04 0.05 -0.00 0.02 0.03 12 1 0.01 0.00 -0.01 -0.03 -0.03 -0.05 -0.02 -0.02 -0.03 13 1 -0.03 -0.02 0.03 0.01 0.23 0.12 -0.08 -0.44 -0.39 14 1 -0.04 -0.02 0.03 0.02 -0.58 -0.05 -0.19 0.50 -0.15 15 1 -0.03 -0.02 0.03 -0.21 -0.03 -0.62 0.23 -0.12 0.48 16 6 0.74 0.00 0.44 0.03 0.02 0.02 0.01 0.01 0.02 17 1 0.04 -0.01 0.00 0.08 0.07 0.05 0.03 0.02 0.03 18 1 0.04 -0.02 0.02 0.03 -0.01 -0.01 0.01 0.01 0.02 19 6 0.21 -0.00 0.12 -0.04 -0.01 0.06 -0.02 0.01 0.01 20 8 0.05 0.02 0.02 -0.03 0.03 0.11 -0.01 0.02 0.03 21 8 0.04 -0.00 0.01 -0.10 -0.06 0.02 -0.05 0.00 -0.01 22 17 -0.14 -0.07 -0.13 0.12 0.01 -0.09 0.06 -0.02 -0.02 4 5 6 A A A Frequencies -- 48.1827 67.8974 86.4818 Red. masses -- 4.1478 6.7394 13.2489 Frc consts -- 0.0057 0.0183 0.0584 IR Inten -- 1.4141 7.4468 0.7078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.20 0.15 -0.10 -0.02 0.13 -0.01 2 6 0.02 -0.00 0.02 -0.14 0.06 -0.01 -0.01 0.04 -0.03 3 6 0.06 0.14 0.19 -0.20 0.01 0.08 -0.05 -0.02 -0.04 4 6 0.05 0.15 0.19 -0.15 -0.06 0.14 -0.03 -0.08 -0.04 5 6 0.01 0.02 0.01 -0.05 -0.11 0.11 0.03 -0.08 -0.02 6 8 0.00 0.04 0.02 -0.02 -0.17 0.14 0.03 -0.11 -0.01 7 6 -0.04 -0.12 -0.17 0.00 -0.06 0.02 0.06 -0.03 -0.02 8 6 -0.03 -0.13 -0.16 -0.04 0.02 -0.04 0.05 0.03 -0.02 9 1 -0.07 -0.25 -0.31 0.01 0.05 -0.11 0.08 0.08 -0.01 10 1 -0.08 -0.23 -0.31 0.08 -0.09 -0.01 0.11 -0.03 -0.02 11 1 0.08 0.22 0.29 -0.19 -0.10 0.19 -0.06 -0.11 -0.01 12 1 0.10 0.23 0.33 -0.28 0.04 0.10 -0.09 -0.02 -0.04 13 1 0.03 0.09 0.10 -0.12 0.22 -0.13 0.02 0.23 0.04 14 1 0.05 -0.22 0.03 -0.25 0.13 -0.10 0.03 0.10 0.00 15 1 -0.05 -0.01 -0.19 -0.28 0.17 -0.14 -0.12 0.16 -0.04 16 6 0.01 0.03 0.02 0.03 -0.07 0.07 0.00 0.00 0.07 17 1 0.00 0.01 0.02 0.09 -0.19 0.11 -0.04 -0.05 0.05 18 1 0.01 0.05 0.05 -0.08 -0.00 0.11 -0.02 0.03 0.10 19 6 -0.02 0.05 -0.04 0.13 -0.00 -0.06 0.02 0.04 -0.00 20 8 -0.02 0.03 -0.07 0.12 -0.09 -0.18 0.53 -0.03 0.28 21 8 -0.04 0.09 -0.06 0.19 0.13 -0.02 -0.50 0.13 -0.34 22 17 0.00 -0.11 0.03 0.11 0.08 -0.04 -0.04 -0.02 0.07 7 8 9 A A A Frequencies -- 108.0755 127.1767 148.8922 Red. masses -- 5.2357 7.6364 10.8225 Frc consts -- 0.0360 0.0728 0.1414 IR Inten -- 0.1052 2.2413 81.3813 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.19 0.02 0.02 0.20 -0.07 -0.10 0.02 2 6 -0.02 -0.03 -0.03 -0.06 -0.03 -0.02 -0.09 0.02 0.04 3 6 -0.04 -0.10 -0.11 -0.02 0.00 -0.08 -0.05 0.07 0.01 4 6 -0.05 -0.14 -0.16 -0.05 0.05 -0.13 -0.08 0.11 -0.04 5 6 -0.02 -0.10 -0.09 -0.09 0.10 -0.07 -0.14 0.09 -0.06 6 8 0.00 -0.02 0.02 -0.07 0.24 0.08 -0.15 0.07 -0.15 7 6 -0.02 -0.11 -0.12 -0.16 -0.01 -0.13 -0.17 0.08 0.01 8 6 -0.02 -0.06 -0.06 -0.13 -0.06 -0.08 -0.15 0.04 0.05 9 1 -0.00 -0.02 -0.02 -0.17 -0.10 -0.07 -0.17 0.02 0.08 10 1 -0.02 -0.11 -0.12 -0.23 -0.02 -0.15 -0.22 0.09 0.02 11 1 -0.05 -0.16 -0.18 -0.03 0.08 -0.14 -0.05 0.14 -0.04 12 1 -0.05 -0.10 -0.11 0.04 0.00 -0.07 0.00 0.06 0.01 13 1 0.03 0.34 0.40 -0.03 0.14 0.41 -0.12 -0.19 -0.00 14 1 0.29 0.06 0.23 0.26 -0.07 0.24 -0.12 -0.10 0.02 15 1 -0.19 0.20 0.13 -0.09 0.05 0.15 0.04 -0.13 0.03 16 6 -0.03 0.12 0.10 0.09 -0.15 -0.03 -0.20 0.07 -0.25 17 1 -0.01 0.11 0.11 0.12 -0.15 -0.01 -0.10 0.12 -0.20 18 1 -0.03 0.13 0.11 0.11 -0.15 -0.01 -0.06 0.05 -0.21 19 6 -0.04 0.13 0.08 0.04 -0.16 -0.06 0.16 0.04 0.04 20 8 -0.09 0.13 0.04 0.06 -0.16 -0.05 0.37 0.06 0.22 21 8 -0.00 0.15 0.10 -0.01 -0.16 -0.10 0.30 0.00 0.13 22 17 0.12 -0.08 -0.02 0.14 0.12 0.17 0.06 -0.20 -0.02 10 11 12 A A A Frequencies -- 175.1390 202.8648 286.4728 Red. masses -- 9.5046 6.2323 4.3479 Frc consts -- 0.1718 0.1511 0.2102 IR Inten -- 11.0303 2.2720 5.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.08 0.06 -0.13 -0.03 -0.05 -0.02 -0.10 2 6 -0.04 0.04 0.09 0.04 0.07 0.06 0.06 0.17 0.27 3 6 -0.04 0.03 0.08 0.06 0.09 0.03 0.03 0.04 0.09 4 6 -0.05 -0.02 0.01 0.01 0.07 -0.07 -0.02 -0.15 -0.18 5 6 -0.05 -0.09 -0.09 -0.03 0.03 -0.13 -0.01 -0.07 -0.08 6 8 -0.08 -0.25 -0.30 -0.03 -0.09 -0.19 0.02 0.13 0.13 7 6 -0.03 0.00 0.05 -0.04 0.06 -0.05 -0.03 -0.14 -0.15 8 6 -0.03 0.05 0.12 -0.01 0.07 0.05 0.03 0.04 0.10 9 1 -0.01 0.08 0.15 -0.04 0.06 0.08 0.03 0.03 0.08 10 1 -0.04 0.01 0.06 -0.08 0.06 -0.06 -0.05 -0.20 -0.23 11 1 -0.05 -0.03 0.00 0.02 0.07 -0.12 -0.04 -0.21 -0.27 12 1 -0.03 0.04 0.10 0.10 0.10 0.04 0.03 0.03 0.08 13 1 -0.08 -0.23 -0.24 -0.01 -0.28 -0.09 0.03 -0.13 -0.36 14 1 -0.30 -0.06 -0.11 -0.07 -0.15 -0.04 -0.47 -0.08 -0.12 15 1 0.08 -0.13 -0.08 0.26 -0.17 -0.05 0.15 -0.05 -0.24 16 6 0.22 0.12 -0.11 -0.16 -0.14 0.26 0.00 0.01 -0.01 17 1 0.15 0.23 -0.17 -0.21 -0.23 0.26 0.03 -0.01 0.00 18 1 0.21 0.08 -0.20 -0.20 -0.08 0.34 0.01 0.01 -0.00 19 6 -0.01 0.08 -0.08 -0.08 -0.05 0.11 0.01 0.00 -0.01 20 8 -0.16 0.21 -0.01 0.00 -0.22 -0.05 0.01 0.02 0.01 21 8 -0.09 -0.09 -0.12 -0.08 0.20 0.11 0.01 -0.03 -0.01 22 17 0.19 0.01 0.21 0.11 0.04 -0.03 -0.02 -0.00 -0.01 13 14 15 A A A Frequencies -- 320.9440 427.3632 431.3774 Red. masses -- 2.9554 3.0739 2.6065 Frc consts -- 0.1794 0.3308 0.2858 IR Inten -- 2.1603 1.7897 5.2260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.19 -0.11 -0.02 -0.00 0.01 0.02 0.02 -0.02 2 6 0.05 -0.14 0.05 -0.01 0.01 0.01 0.03 -0.02 0.01 3 6 0.09 -0.10 0.05 -0.05 -0.11 -0.16 0.02 -0.06 -0.06 4 6 0.08 0.01 0.00 0.03 0.11 0.17 0.02 0.08 0.06 5 6 -0.00 0.02 -0.02 0.02 0.00 0.02 -0.03 0.03 -0.01 6 8 -0.06 0.10 -0.11 0.00 0.02 -0.02 -0.01 -0.04 0.01 7 6 -0.04 -0.02 0.06 -0.02 -0.14 -0.16 -0.04 -0.02 -0.08 8 6 0.02 -0.12 0.07 0.04 0.11 0.15 0.01 0.03 0.07 9 1 -0.02 -0.17 0.12 0.09 0.25 0.31 -0.00 0.06 0.18 10 1 -0.11 0.01 0.09 -0.04 -0.24 -0.30 -0.08 -0.06 -0.14 11 1 0.11 0.05 -0.02 0.04 0.15 0.26 0.05 0.12 0.06 12 1 0.18 -0.10 0.06 -0.09 -0.27 -0.38 0.02 -0.13 -0.15 13 1 0.18 0.40 -0.30 -0.03 -0.02 0.00 0.05 0.04 -0.05 14 1 -0.23 0.31 -0.15 -0.04 -0.03 0.01 -0.01 0.03 -0.02 15 1 -0.42 0.26 -0.08 0.02 -0.01 -0.02 -0.01 0.03 -0.02 16 6 -0.02 -0.01 0.00 0.05 0.03 -0.06 -0.10 -0.07 0.14 17 1 -0.06 0.03 -0.02 0.05 0.27 -0.10 -0.09 -0.56 0.21 18 1 0.00 -0.03 -0.01 0.16 -0.10 -0.23 -0.32 0.21 0.47 19 6 -0.02 -0.01 0.02 -0.03 -0.02 0.04 0.05 0.04 -0.08 20 8 0.00 -0.04 -0.01 0.00 -0.08 -0.01 -0.00 0.15 0.03 21 8 -0.01 0.03 0.02 -0.02 0.06 0.04 0.05 -0.12 -0.08 22 17 0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 471.3040 491.1048 516.1883 Red. masses -- 6.3552 4.2037 2.4995 Frc consts -- 0.8317 0.5973 0.3924 IR Inten -- 26.8315 9.3351 10.1276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 -0.08 0.14 -0.04 -0.04 0.03 -0.01 0.00 0.02 2 6 -0.21 -0.08 0.10 -0.09 0.01 -0.11 0.01 0.12 0.13 3 6 -0.04 0.07 -0.05 -0.07 0.08 0.02 -0.04 -0.04 -0.08 4 6 -0.03 0.15 -0.11 0.05 -0.12 0.09 0.02 -0.03 0.04 5 6 0.22 0.11 -0.11 0.08 -0.18 -0.04 0.06 0.08 0.18 6 8 0.32 0.00 -0.06 -0.08 0.26 -0.15 -0.04 0.03 -0.12 7 6 0.06 -0.04 0.03 0.10 -0.15 0.07 0.04 -0.01 0.07 8 6 0.01 -0.12 0.06 0.05 0.08 0.00 -0.01 -0.05 -0.11 9 1 0.10 -0.04 -0.04 0.19 0.31 0.07 -0.04 -0.27 -0.48 10 1 -0.19 0.02 0.04 0.30 -0.05 0.26 0.03 -0.28 -0.28 11 1 -0.11 0.07 -0.03 -0.04 -0.14 0.35 -0.07 -0.25 -0.21 12 1 0.19 0.03 -0.07 -0.16 0.22 0.20 -0.14 -0.26 -0.40 13 1 -0.31 -0.06 0.12 -0.15 -0.10 0.13 -0.02 -0.03 0.01 14 1 -0.33 -0.06 0.13 0.10 -0.04 0.04 -0.11 -0.09 0.03 15 1 -0.36 -0.07 0.14 0.02 -0.06 0.07 0.10 -0.01 -0.07 16 6 -0.00 -0.01 0.03 -0.04 -0.03 0.06 -0.01 -0.01 0.02 17 1 0.01 -0.08 0.05 -0.15 -0.20 0.02 -0.08 -0.07 -0.01 18 1 0.10 0.03 0.16 -0.08 0.07 0.21 -0.02 0.03 0.07 19 6 0.01 0.01 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 20 8 -0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 21 8 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.00 22 17 -0.02 -0.00 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 628.3582 649.3685 705.9902 Red. masses -- 6.4960 6.8864 2.7030 Frc consts -- 1.5112 1.7109 0.7938 IR Inten -- 36.5429 0.9293 3.7897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.04 0.02 0.00 0.02 0.03 2 6 -0.00 0.00 -0.00 0.04 -0.07 0.04 0.04 0.11 0.16 3 6 0.01 0.01 -0.00 -0.20 -0.23 0.21 -0.02 -0.09 -0.12 4 6 0.01 0.00 -0.00 -0.34 0.05 0.03 0.02 0.07 0.09 5 6 -0.01 -0.00 -0.00 -0.04 0.10 -0.06 -0.04 -0.12 -0.16 6 8 0.01 -0.02 -0.00 -0.04 0.10 -0.07 0.00 0.01 0.03 7 6 -0.01 -0.00 0.00 0.20 0.18 -0.17 0.01 0.04 0.04 8 6 -0.02 0.01 0.00 0.35 -0.10 -0.00 -0.03 -0.10 -0.14 9 1 -0.02 0.01 0.01 0.30 -0.14 0.03 0.00 0.03 0.05 10 1 -0.01 0.00 0.01 0.10 0.20 -0.16 0.12 0.44 0.59 11 1 0.02 -0.00 -0.02 -0.30 0.10 -0.01 0.08 0.25 0.36 12 1 0.00 0.01 -0.00 -0.14 -0.25 0.20 -0.01 -0.06 -0.08 13 1 0.00 0.00 -0.00 -0.05 -0.10 0.08 0.03 -0.04 -0.07 14 1 0.00 0.00 -0.00 0.09 -0.08 0.03 -0.20 -0.07 0.03 15 1 -0.01 0.00 0.00 0.14 -0.06 0.02 0.12 0.00 -0.09 16 6 -0.09 0.43 0.17 -0.00 0.02 0.01 0.00 0.00 0.00 17 1 -0.12 0.51 0.15 -0.07 0.01 -0.03 0.03 0.01 0.02 18 1 -0.11 0.47 0.19 -0.00 0.02 0.02 -0.01 -0.00 -0.01 19 6 -0.03 0.09 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 20 8 0.16 -0.14 -0.23 0.01 -0.01 -0.01 0.00 -0.00 -0.00 21 8 -0.06 -0.30 0.07 0.00 -0.01 0.00 0.00 -0.00 -0.00 22 17 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 748.7434 766.0448 801.6717 Red. masses -- 4.2061 8.9970 1.5210 Frc consts -- 1.3893 3.1107 0.5759 IR Inten -- 44.5836 10.1686 14.3017 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.12 0.03 0.01 -0.01 0.00 0.00 -0.00 2 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.16 0.01 0.02 -0.02 0.00 0.00 0.01 0.04 0.06 4 6 -0.18 0.04 0.00 -0.02 0.02 0.01 -0.00 -0.00 -0.01 5 6 0.09 0.01 -0.04 0.00 -0.00 -0.01 0.02 0.08 0.10 6 8 0.17 0.04 -0.06 0.02 0.02 0.00 -0.00 -0.02 -0.03 7 6 -0.11 -0.13 0.13 -0.01 -0.02 0.01 -0.02 -0.08 -0.09 8 6 -0.14 -0.08 0.09 -0.01 -0.01 0.01 -0.01 -0.05 -0.06 9 1 -0.17 -0.13 0.09 -0.01 -0.01 0.02 0.10 0.34 0.47 10 1 -0.33 -0.10 0.12 -0.03 -0.00 0.03 0.10 0.36 0.52 11 1 -0.29 -0.04 0.16 -0.03 -0.00 -0.02 -0.06 -0.18 -0.27 12 1 -0.21 0.03 0.02 -0.03 -0.01 -0.02 -0.05 -0.17 -0.24 13 1 0.29 0.08 -0.12 0.03 0.01 -0.01 0.00 -0.01 -0.02 14 1 0.30 0.07 -0.12 0.04 0.01 -0.01 -0.01 -0.01 -0.00 15 1 0.31 0.07 -0.12 0.04 0.01 -0.01 0.02 -0.00 -0.01 16 6 0.01 0.00 0.01 -0.17 -0.01 -0.08 0.00 -0.00 -0.00 17 1 -0.01 -0.01 -0.00 -0.34 0.06 -0.20 -0.01 -0.01 -0.01 18 1 0.18 0.01 0.12 -0.25 -0.09 -0.24 0.02 0.00 0.01 19 6 -0.03 -0.00 -0.02 0.64 -0.01 0.42 -0.00 0.00 -0.00 20 8 0.01 -0.00 0.01 -0.15 0.03 -0.13 0.00 -0.00 0.00 21 8 0.01 0.00 0.00 -0.17 -0.01 -0.10 -0.00 0.00 0.00 22 17 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 837.6245 853.2663 879.1431 Red. masses -- 4.5429 1.6114 6.1457 Frc consts -- 1.8779 0.6912 2.7986 IR Inten -- 2.0594 30.9802 20.2803 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 2 6 -0.04 -0.01 0.02 0.01 0.02 0.02 0.00 0.00 0.00 3 6 0.00 0.19 -0.17 -0.02 -0.08 -0.09 -0.01 -0.02 0.00 4 6 -0.09 0.20 -0.14 -0.01 -0.06 -0.06 0.00 -0.01 0.01 5 6 -0.06 -0.01 0.04 0.03 0.09 0.13 0.01 0.01 0.00 6 8 -0.17 -0.05 0.06 0.00 -0.02 -0.04 0.01 0.01 -0.02 7 6 0.11 -0.20 0.12 -0.01 -0.02 -0.04 -0.01 0.01 -0.01 8 6 0.19 -0.15 0.07 -0.01 0.00 -0.02 -0.01 0.00 -0.00 9 1 0.35 0.00 -0.07 0.01 0.10 0.14 -0.02 0.01 0.03 10 1 0.08 -0.19 0.14 0.01 0.04 0.04 -0.01 0.01 -0.01 11 1 -0.12 0.23 -0.02 0.09 0.23 0.36 0.01 -0.01 0.02 12 1 0.28 0.23 -0.07 0.12 0.46 0.68 -0.01 0.03 0.07 13 1 0.09 0.03 -0.05 0.01 -0.03 -0.05 -0.01 -0.01 -0.00 14 1 0.04 0.01 -0.02 -0.13 -0.05 0.02 -0.01 -0.01 0.00 15 1 0.07 0.01 -0.03 0.08 0.00 -0.07 0.02 0.00 -0.01 16 6 0.01 0.00 -0.01 -0.00 0.01 0.00 0.07 -0.28 -0.12 17 1 0.23 -0.01 0.13 0.02 0.01 0.02 0.38 -0.50 0.07 18 1 -0.39 0.01 -0.22 -0.00 0.01 0.02 -0.09 -0.34 -0.26 19 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.10 0.35 0.13 20 8 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.15 0.10 -0.21 21 8 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.15 -0.11 0.22 22 17 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 896.1219 902.0070 968.3837 Red. masses -- 1.1291 1.2917 1.5026 Frc consts -- 0.5342 0.6192 0.8302 IR Inten -- 1.6157 0.3838 14.6194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 3 6 0.01 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.02 4 6 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.02 5 6 -0.02 -0.01 0.01 -0.00 -0.02 -0.02 0.01 0.01 0.00 6 8 -0.03 -0.02 0.03 0.00 0.01 0.01 0.00 0.00 -0.01 7 6 0.01 -0.01 0.01 0.02 0.06 0.08 0.00 -0.00 0.00 8 6 0.02 -0.01 0.00 -0.02 -0.07 -0.09 -0.00 -0.00 -0.00 9 1 0.04 0.01 0.01 0.12 0.44 0.61 0.00 0.01 0.01 10 1 0.02 -0.03 -0.01 -0.10 -0.35 -0.48 -0.01 -0.01 -0.01 11 1 -0.01 0.01 -0.02 -0.02 -0.05 -0.07 0.03 0.07 0.10 12 1 0.05 0.06 0.03 0.00 0.02 0.03 -0.02 -0.06 -0.07 13 1 0.02 0.01 -0.01 0.01 -0.03 -0.04 -0.04 -0.02 0.02 14 1 -0.02 -0.00 0.00 -0.08 -0.04 0.01 0.03 -0.01 -0.00 15 1 -0.01 0.00 -0.01 0.05 0.00 -0.05 0.03 -0.00 0.00 16 6 -0.01 -0.04 0.02 -0.00 0.00 -0.00 -0.08 -0.07 0.14 17 1 -0.60 0.09 -0.37 0.02 -0.00 0.01 0.11 0.65 0.16 18 1 0.63 -0.11 0.25 -0.03 0.00 -0.02 0.07 -0.51 -0.46 19 6 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 20 8 0.02 0.03 -0.02 -0.00 -0.00 0.00 0.02 0.06 -0.01 21 8 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.03 -0.03 -0.05 22 17 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 985.1832 987.8840 1006.2078 Red. masses -- 1.2996 1.4035 2.6676 Frc consts -- 0.7432 0.8070 1.5913 IR Inten -- 1.2882 4.3961 32.5221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.02 0.06 -0.10 0.06 0.02 0.02 -0.00 2 6 0.01 -0.02 0.02 0.01 -0.04 0.02 -0.05 -0.01 0.00 3 6 0.01 0.06 0.04 -0.04 0.03 -0.06 -0.04 0.16 -0.10 4 6 -0.04 -0.05 -0.09 -0.02 0.03 0.05 0.09 -0.15 0.07 5 6 0.01 0.00 0.03 0.02 -0.03 0.00 0.03 0.02 -0.01 6 8 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.02 -0.01 0.01 7 6 0.01 0.02 -0.00 0.01 0.03 -0.03 -0.06 0.13 -0.09 8 6 -0.02 0.02 -0.03 -0.01 0.04 -0.02 0.12 -0.15 0.08 9 1 -0.01 0.05 0.03 -0.03 0.02 -0.03 -0.01 -0.27 0.19 10 1 0.09 -0.05 -0.08 0.12 0.04 -0.00 -0.53 0.23 -0.05 11 1 0.06 0.37 0.64 -0.18 -0.29 -0.25 -0.07 -0.27 0.32 12 1 -0.06 -0.25 -0.39 -0.03 0.19 0.16 -0.32 0.17 -0.13 13 1 0.24 0.13 -0.11 0.51 0.23 -0.28 0.00 -0.01 -0.01 14 1 -0.08 0.10 -0.02 -0.28 0.15 -0.02 0.00 -0.03 0.01 15 1 -0.27 0.01 0.05 -0.44 0.02 0.01 0.09 0.00 -0.04 16 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 17 1 0.00 -0.06 -0.01 0.02 0.07 0.02 -0.14 -0.01 -0.08 18 1 0.04 0.05 0.08 -0.06 -0.06 -0.10 -0.16 -0.00 -0.10 19 6 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 20 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 21 8 -0.01 0.00 0.01 0.00 -0.00 -0.01 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 34 35 36 A A A Frequencies -- 1047.6608 1051.0433 1121.8494 Red. masses -- 1.4010 1.1226 1.2853 Frc consts -- 0.9060 0.7307 0.9530 IR Inten -- 16.4618 154.6893 15.3704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.11 0.00 0.01 0.02 -0.02 0.04 -0.02 2 6 0.02 0.07 0.09 -0.00 -0.01 -0.01 0.01 -0.04 0.02 3 6 -0.01 -0.01 -0.03 -0.00 0.03 -0.02 0.02 0.04 -0.04 4 6 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.05 0.02 0.00 5 6 -0.01 0.00 0.01 -0.04 -0.02 0.01 0.03 -0.05 0.03 6 8 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.00 0.01 -0.01 7 6 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.04 0.05 -0.05 8 6 0.00 -0.02 -0.01 0.02 -0.02 0.01 -0.06 -0.02 0.02 9 1 0.02 0.05 0.11 0.00 -0.05 0.01 -0.39 -0.34 0.32 10 1 -0.02 -0.00 -0.02 -0.02 0.01 -0.01 0.54 -0.04 -0.08 11 1 -0.00 -0.03 -0.02 0.01 -0.02 -0.05 -0.25 -0.19 0.14 12 1 -0.01 0.09 0.10 -0.04 0.03 -0.02 0.36 -0.01 -0.05 13 1 -0.10 0.15 0.25 0.02 -0.01 -0.04 -0.13 -0.06 0.06 14 1 0.62 0.30 -0.14 -0.07 -0.03 0.02 0.08 -0.05 0.00 15 1 -0.39 -0.05 0.42 0.04 0.01 -0.05 0.13 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 17 1 0.08 0.01 0.05 0.58 0.04 0.37 -0.00 0.00 0.00 18 1 0.08 0.00 0.05 0.61 0.02 0.35 -0.02 -0.01 -0.02 19 6 0.00 -0.00 0.00 0.04 -0.00 0.02 -0.00 0.00 0.00 20 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 21 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1185.9643 1217.9976 1274.6400 Red. masses -- 1.1642 3.1864 3.9537 Frc consts -- 0.9647 2.7851 3.7847 IR Inten -- 29.0391 12.2634 11.7125 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.13 -0.02 0.06 -0.01 -0.03 0.03 2 6 -0.03 -0.01 0.02 0.34 0.05 -0.12 0.01 0.14 -0.10 3 6 0.05 -0.01 -0.00 0.03 0.02 -0.02 0.16 -0.02 -0.02 4 6 -0.04 -0.02 0.02 -0.11 0.06 -0.02 -0.07 -0.13 0.11 5 6 0.04 -0.02 0.01 0.03 -0.06 0.03 -0.15 0.29 -0.18 6 8 -0.02 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.02 0.02 7 6 -0.03 0.02 -0.01 -0.07 -0.06 0.06 0.10 -0.09 0.05 8 6 0.01 0.04 -0.03 0.06 0.04 -0.04 -0.06 -0.08 0.08 9 1 0.22 0.25 -0.22 -0.20 -0.24 0.21 0.09 0.04 -0.06 10 1 -0.39 0.09 0.02 -0.50 0.01 0.09 0.38 -0.16 0.03 11 1 -0.30 -0.28 0.22 -0.33 -0.15 0.14 -0.39 -0.46 0.36 12 1 0.66 -0.12 -0.04 -0.24 0.08 -0.02 -0.04 0.03 0.01 13 1 -0.01 -0.00 0.01 -0.24 -0.11 0.11 0.08 0.04 -0.05 14 1 0.03 -0.01 -0.00 -0.21 -0.06 0.05 -0.12 0.06 0.00 15 1 0.03 0.00 0.01 -0.20 -0.01 0.06 -0.16 0.00 0.00 16 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 0.04 0.00 0.03 0.00 -0.00 0.00 0.02 0.01 0.01 18 1 0.03 0.00 0.01 -0.01 -0.00 -0.01 0.04 0.01 0.03 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1311.7718 1329.4364 1373.3718 Red. masses -- 6.6353 1.5677 3.6766 Frc consts -- 6.7271 1.6325 4.0858 IR Inten -- 195.7855 28.6630 400.3003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.02 -0.04 0.02 0.06 0.03 -0.03 2 6 0.01 -0.00 -0.00 -0.08 0.13 -0.08 -0.04 -0.05 0.04 3 6 0.00 0.01 -0.01 0.00 -0.03 0.02 0.01 -0.07 0.05 4 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 0.07 0.09 -0.08 5 6 -0.07 -0.01 0.02 0.03 -0.01 0.00 0.28 0.08 -0.11 6 8 0.04 0.01 -0.02 -0.03 0.00 0.00 -0.21 -0.06 0.08 7 6 -0.02 0.01 0.00 0.10 -0.03 0.00 0.14 -0.02 -0.02 8 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.10 0.04 -0.01 9 1 0.08 0.05 -0.05 -0.37 -0.35 0.33 -0.19 -0.03 0.06 10 1 0.04 -0.01 -0.00 -0.43 0.07 0.04 -0.24 0.07 0.00 11 1 0.01 0.02 0.03 0.25 0.24 -0.21 -0.29 -0.27 0.24 12 1 0.06 0.00 -0.02 0.40 -0.10 -0.01 -0.55 0.02 0.10 13 1 0.01 0.01 -0.02 0.11 0.05 -0.04 -0.14 -0.10 0.11 14 1 0.02 0.00 0.00 -0.09 0.11 -0.02 -0.12 -0.09 -0.01 15 1 0.02 -0.00 -0.01 -0.13 0.01 -0.05 -0.11 0.04 0.09 16 6 -0.01 0.05 0.03 -0.00 -0.00 -0.00 -0.03 0.02 -0.01 17 1 -0.07 -0.50 0.04 -0.00 0.00 -0.00 0.09 -0.12 0.08 18 1 0.19 -0.31 -0.39 0.01 0.00 0.01 0.18 -0.06 -0.02 19 6 -0.08 0.44 0.15 0.00 0.01 0.00 -0.01 0.03 0.03 20 8 -0.11 -0.27 0.14 -0.00 -0.01 0.00 -0.01 -0.02 0.01 21 8 0.16 -0.05 -0.25 0.00 -0.00 -0.00 0.02 -0.01 -0.03 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 -- 1394.6467 1422.5225 1446.9482 Red. masses -- 1.2696 1.2924 3.0593 Frc consts -- 1.4550 1.5409 3.7738 IR Inten -- 3.2955 10.3203 18.2395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 0.05 -0.00 0.00 -0.00 -0.01 0.05 -0.03 2 6 0.02 -0.00 -0.00 0.00 -0.01 0.01 0.04 -0.06 0.04 3 6 0.00 -0.01 0.01 0.01 0.00 -0.00 0.17 0.05 -0.07 4 6 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.18 -0.05 0.07 5 6 0.03 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.08 0.06 6 8 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.01 0.03 -0.02 7 6 0.03 -0.00 -0.00 0.02 0.00 -0.01 0.20 0.05 -0.07 8 6 -0.02 0.01 -0.00 -0.02 -0.00 0.01 -0.18 -0.05 0.07 9 1 -0.03 0.01 0.00 0.01 0.03 -0.02 0.14 0.28 -0.24 10 1 -0.08 0.02 0.00 -0.04 0.02 -0.00 -0.35 0.16 -0.05 11 1 -0.05 -0.04 0.04 -0.01 -0.01 -0.01 0.18 0.33 -0.26 12 1 -0.07 0.00 0.01 -0.05 0.01 0.00 -0.33 0.16 -0.04 13 1 0.37 0.26 -0.35 -0.01 -0.01 -0.00 -0.04 -0.04 -0.06 14 1 0.53 0.18 0.03 0.00 -0.02 0.00 0.04 -0.27 0.05 15 1 0.49 -0.11 -0.25 0.00 0.00 0.01 0.02 -0.00 0.21 16 6 -0.00 0.00 -0.00 0.03 -0.11 -0.04 0.00 0.02 0.01 17 1 0.01 -0.01 0.01 0.06 0.68 -0.12 -0.04 -0.12 0.00 18 1 0.01 -0.00 -0.00 -0.32 0.36 0.50 0.03 -0.07 -0.10 19 6 -0.00 -0.00 0.00 -0.01 0.07 0.03 0.01 -0.01 -0.02 20 8 -0.00 0.00 -0.00 -0.01 -0.03 0.02 0.00 0.00 -0.00 21 8 0.00 -0.00 -0.00 0.02 -0.01 -0.03 -0.01 0.00 0.01 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 -- 1475.9124 1493.9930 1530.8696 Red. masses -- 1.0482 1.1651 2.8020 Frc consts -- 1.3453 1.5321 3.8690 IR Inten -- 4.5642 6.5801 496.6228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.02 -0.04 0.03 -0.03 -0.01 0.01 2 6 -0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.12 0.07 -0.07 3 6 0.01 0.00 0.00 0.05 -0.01 0.00 -0.08 0.04 -0.01 4 6 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.08 -0.08 0.07 5 6 0.00 -0.00 0.00 0.02 -0.04 0.03 0.24 0.04 -0.07 6 8 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.09 -0.02 0.03 7 6 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.13 0.04 -0.01 8 6 -0.00 0.00 -0.00 -0.03 -0.04 0.03 -0.04 -0.10 0.08 9 1 -0.00 0.00 0.01 0.09 0.08 -0.07 0.28 0.19 -0.20 10 1 -0.00 0.00 0.00 0.04 0.02 -0.02 0.45 -0.05 -0.05 11 1 -0.00 0.00 -0.00 -0.04 0.01 -0.00 0.35 0.34 -0.30 12 1 -0.02 0.00 -0.00 -0.10 0.01 0.01 0.36 -0.04 -0.05 13 1 0.10 0.56 0.44 -0.22 -0.09 0.30 0.02 0.02 -0.04 14 1 -0.42 0.11 -0.07 -0.08 0.65 -0.14 -0.02 -0.07 0.03 15 1 0.44 -0.15 0.27 -0.02 0.06 -0.59 -0.03 -0.02 0.08 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 17 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.02 18 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.02 19 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 20 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 -- 1546.2820 1621.3805 1641.9438 Red. masses -- 3.8531 5.1569 11.5518 Frc consts -- 5.4279 7.9874 18.3492 IR Inten -- 14.8069 202.1542 644.9577 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 2 6 -0.15 0.22 -0.13 -0.17 -0.09 0.11 0.03 0.01 -0.02 3 6 0.19 -0.13 0.05 0.28 0.01 -0.07 -0.05 0.01 0.01 4 6 -0.01 0.13 -0.09 -0.22 -0.10 0.11 0.04 0.01 -0.01 5 6 0.05 -0.16 0.11 0.14 0.05 -0.06 -0.05 -0.02 0.02 6 8 0.01 0.02 -0.02 -0.02 -0.01 0.01 0.02 0.01 -0.01 7 6 -0.13 0.08 -0.03 -0.20 -0.05 0.07 0.05 0.01 -0.02 8 6 0.04 -0.13 0.09 0.21 0.16 -0.16 -0.05 -0.03 0.03 9 1 0.17 0.00 -0.04 -0.25 -0.26 0.25 0.04 0.05 -0.05 10 1 0.22 0.01 -0.05 0.17 -0.12 0.06 -0.06 0.03 -0.01 11 1 -0.29 -0.13 0.14 0.13 0.29 -0.23 0.03 0.01 -0.03 12 1 -0.37 -0.03 0.10 -0.41 0.14 -0.01 0.10 -0.02 -0.01 13 1 0.25 0.09 -0.26 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 14 1 0.01 -0.34 0.08 0.13 0.09 -0.01 -0.03 -0.02 -0.00 15 1 -0.10 -0.03 0.34 0.09 -0.01 -0.11 -0.01 0.00 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.02 -0.04 17 1 -0.01 -0.00 -0.00 0.02 -0.02 0.02 -0.01 -0.20 -0.00 18 1 -0.02 -0.00 -0.01 0.01 0.02 0.03 -0.10 0.14 0.14 19 6 -0.00 -0.00 0.01 -0.04 -0.02 0.06 -0.43 -0.31 0.62 20 8 0.00 0.00 -0.00 0.01 0.01 -0.01 0.12 0.22 -0.17 21 8 0.00 0.00 -0.00 0.02 -0.00 -0.03 0.18 0.00 -0.28 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 -- 2944.9125 2982.2386 3032.9863 Red. masses -- 1.0577 1.0781 1.0953 Frc consts -- 5.4046 5.6492 5.9363 IR Inten -- 216.2186 105.7188 39.4139 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.03 -0.06 -0.04 -0.05 0.06 -0.04 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 9 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.07 0.05 -0.02 10 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.00 0.02 -0.01 13 1 -0.14 0.10 -0.11 0.22 -0.18 0.14 0.66 -0.48 0.44 14 1 -0.05 0.21 0.93 -0.02 0.03 0.23 -0.02 0.05 0.10 15 1 -0.04 -0.20 -0.05 0.18 0.89 0.09 -0.08 -0.33 -0.05 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3074.8238 3087.3035 3137.8436 Red. masses -- 1.0860 1.0869 1.0902 Frc consts -- 6.0497 6.1035 6.3243 IR Inten -- 103.3984 71.0995 52.3324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.01 -0.01 -0.01 -0.07 0.05 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.01 0.01 -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 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.07 0.05 8 6 -0.06 0.05 -0.02 -0.01 0.01 -0.00 0.02 -0.01 0.00 9 1 0.75 -0.55 0.25 0.11 -0.08 0.04 -0.16 0.11 -0.05 10 1 0.02 0.15 -0.12 0.01 0.05 -0.04 0.11 0.77 -0.58 11 1 -0.01 0.00 -0.00 0.10 -0.08 0.03 0.05 -0.04 0.02 12 1 -0.02 -0.12 0.09 0.10 0.78 -0.57 -0.00 -0.03 0.02 13 1 0.06 -0.04 0.04 0.01 -0.00 0.00 -0.01 0.00 -0.00 14 1 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 15 1 -0.00 -0.02 -0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3142.6649 3221.4385 3356.6796 Red. masses -- 1.0941 1.0513 1.1258 Frc consts -- 6.3665 6.4282 7.4738 IR Inten -- 30.8308 16.5170 1.9541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.07 0.05 -0.02 -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 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 1 -0.01 -0.06 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.77 -0.58 0.22 0.02 -0.01 0.01 -0.00 0.00 -0.00 12 1 -0.02 -0.10 0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.02 -0.05 -0.03 -0.05 -0.05 0.08 17 1 0.01 -0.00 -0.02 -0.39 0.08 0.63 0.34 -0.08 -0.55 18 1 -0.00 -0.01 0.01 0.19 0.53 -0.35 0.21 0.61 -0.39 19 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 200.02402 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1345.808336 6794.224656 6898.384955 X 0.999918 -0.003500 -0.012290 Y -0.001738 0.915581 -0.402131 Z 0.012660 0.402119 0.915500 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06436 0.01275 0.01256 Rotational constants (GHZ): 1.34101 0.26563 0.26162 1 imaginary frequencies ignored. Zero-point vibrational energy 412989.9 (Joules/Mol) 98.70695 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.51 40.21 69.32 97.69 124.43 (Kelvin) 155.50 182.98 214.22 251.99 291.88 412.17 461.77 614.88 620.66 678.10 706.59 742.68 904.07 934.30 1015.76 1077.27 1102.17 1153.43 1205.15 1227.66 1264.89 1289.32 1297.79 1393.29 1417.46 1421.34 1447.71 1507.35 1512.22 1614.09 1706.34 1752.43 1833.92 1887.35 1912.76 1975.98 2006.59 2046.69 2081.84 2123.51 2149.52 2202.58 2224.75 2332.80 2362.39 4237.07 4290.78 4363.79 4423.99 4441.94 4514.66 4521.59 4634.93 4829.51 Zero-point correction= 0.157300 (Hartree/Particle) Thermal correction to Energy= 0.170902 Thermal correction to Enthalpy= 0.171846 Thermal correction to Gibbs Free Energy= 0.113478 Sum of electronic and zero-point Energies= -1034.301763 Sum of electronic and thermal Energies= -1034.288161 Sum of electronic and thermal Enthalpies= -1034.287216 Sum of electronic and thermal Free Energies= -1034.345585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.242 46.888 122.847 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.784 Rotational 0.889 2.981 32.511 Vibrational 105.465 40.927 48.551 Vibration 1 0.593 1.985 6.274 Vibration 2 0.593 1.984 5.970 Vibration 3 0.595 1.978 4.891 Vibration 4 0.598 1.970 4.213 Vibration 5 0.601 1.959 3.738 Vibration 6 0.606 1.943 3.303 Vibration 7 0.611 1.926 2.988 Vibration 8 0.618 1.904 2.686 Vibration 9 0.627 1.873 2.380 Vibration 10 0.639 1.836 2.107 Vibration 11 0.684 1.699 1.495 Vibration 12 0.706 1.633 1.305 Vibration 13 0.789 1.411 0.867 Vibration 14 0.792 1.402 0.854 Vibration 15 0.828 1.314 0.734 Vibration 16 0.847 1.270 0.681 Vibration 17 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.636813D-52 -52.195988 -120.185704 Total V=0 0.143454D+21 20.156714 46.412549 Vib (Bot) 0.201444D-66 -66.695846 -153.572860 Vib (Bot) 1 0.863523D+01 0.936274 2.155850 Vib (Bot) 2 0.740992D+01 0.869813 2.002819 Vib (Bot) 3 0.429114D+01 0.632572 1.456552 Vib (Bot) 4 0.303841D+01 0.482647 1.111336 Vib (Bot) 5 0.237886D+01 0.376369 0.866622 Vib (Bot) 6 0.189585D+01 0.277803 0.639665 Vib (Bot) 7 0.160413D+01 0.205239 0.472581 Vib (Bot) 8 0.136228D+01 0.134267 0.309162 Vib (Bot) 9 0.114871D+01 0.060209 0.138636 Vib (Bot) 10 0.981813D+00 -0.007971 -0.018354 Vib (Bot) 11 0.668821D+00 -0.174690 -0.402239 Vib (Bot) 12 0.585386D+00 -0.232558 -0.535484 Vib (Bot) 13 0.408543D+00 -0.388762 -0.895158 Vib (Bot) 14 0.403478D+00 -0.394181 -0.907634 Vib (Bot) 15 0.357494D+00 -0.446731 -1.028636 Vib (Bot) 16 0.337292D+00 -0.471994 -1.086806 Vib (Bot) 17 0.313794D+00 -0.503355 -1.159017 Vib (V=0) 0.453791D+06 5.656856 13.025392 Vib (V=0) 1 0.914969D+01 0.961407 2.213720 Vib (V=0) 2 0.792677D+01 0.899096 2.070245 Vib (V=0) 3 0.482017D+01 0.683062 1.572809 Vib (V=0) 4 0.357928D+01 0.553796 1.275161 Vib (V=0) 5 0.293084D+01 0.466992 1.075289 Vib (V=0) 6 0.246067D+01 0.391054 0.900434 Vib (V=0) 7 0.218025D+01 0.338506 0.779438 Vib (V=0) 8 0.195114D+01 0.290289 0.668415 Vib (V=0) 9 0.175281D+01 0.243734 0.561218 Vib (V=0) 10 0.160180D+01 0.204608 0.471126 Vib (V=0) 11 0.133506D+01 0.125500 0.288975 Vib (V=0) 12 0.126985D+01 0.103754 0.238903 Vib (V=0) 13 0.114568D+01 0.059065 0.136002 Vib (V=0) 14 0.114249D+01 0.057853 0.133211 Vib (V=0) 15 0.111466D+01 0.047141 0.108546 Vib (V=0) 16 0.110313D+01 0.042627 0.098152 Vib (V=0) 17 0.109031D+01 0.037550 0.086463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111193D+09 8.046077 18.526777 Rotational 0.284303D+07 6.453781 14.860380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000108 0.000000265 0.000000268 2 6 0.000000901 -0.000002107 -0.000001105 3 6 -0.000000066 -0.000001793 -0.000000718 4 6 -0.000004239 0.000006033 0.000007359 5 6 -0.000017775 -0.000012156 0.000006377 6 8 0.000022265 0.000020314 -0.000013355 7 6 -0.000000619 0.000002325 -0.000001861 8 6 -0.000000949 0.000003357 0.000001434 9 1 -0.000000137 -0.000000102 0.000000145 10 1 0.000000156 0.000000838 0.000000473 11 1 0.000004869 -0.000011940 -0.000008844 12 1 0.000000097 -0.000000747 0.000000093 13 1 0.000000649 -0.000002841 0.000000047 14 1 -0.000002877 0.000001034 -0.000000801 15 1 0.000001697 0.000001964 0.000000614 16 6 0.000011926 -0.000007527 0.000002744 17 1 -0.000003784 -0.000003257 0.000002823 18 1 -0.000005715 -0.000002307 0.000003786 19 6 -0.000000805 0.000000523 -0.000001152 20 8 0.000000344 0.000008078 0.000004287 21 8 -0.000002253 -0.000002462 0.000000578 22 17 -0.000003793 0.000002509 -0.000003190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022265 RMS 0.000006062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011777 RMS 0.000002984 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 --- -0.01760 0.00006 0.00073 0.00147 0.00315 Eigenvalues --- 0.00568 0.00765 0.01046 0.01324 0.01398 Eigenvalues --- 0.01478 0.01602 0.01892 0.01937 0.02272 Eigenvalues --- 0.02504 0.02540 0.02620 0.02748 0.03966 Eigenvalues --- 0.04541 0.04751 0.05790 0.05864 0.05922 Eigenvalues --- 0.07002 0.08010 0.10512 0.11472 0.11558 Eigenvalues --- 0.12251 0.13303 0.14413 0.14885 0.16106 Eigenvalues --- 0.16978 0.18051 0.18991 0.19307 0.20077 Eigenvalues --- 0.26570 0.28648 0.29643 0.30669 0.31710 Eigenvalues --- 0.32185 0.32446 0.33090 0.33475 0.33817 Eigenvalues --- 0.34063 0.34897 0.35318 0.37727 0.41536 Eigenvalues --- 0.43111 0.48190 0.52042 0.54505 0.72077 Eigenvectors required to have negative eigenvalues: R23 R13 D47 D46 D44 1 -0.60847 0.52903 -0.25225 -0.24773 0.18377 A34 A36 D45 R15 R19 1 0.18319 0.18276 0.17925 0.14171 0.13377 Angle between quadratic step and forces= 75.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01493854 RMS(Int)= 0.00032324 Iteration 2 RMS(Cart)= 0.00033587 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 0.00000 0.00000 -0.00005 -0.00005 2.85300 R2 2.07027 -0.00000 0.00000 0.00019 0.00019 2.07046 R3 2.07919 0.00000 0.00000 0.00044 0.00044 2.07963 R4 2.07446 -0.00000 0.00000 -0.00061 -0.00061 2.07384 R5 2.65413 0.00000 0.00000 -0.00023 -0.00023 2.65390 R6 2.64135 0.00000 0.00000 0.00022 0.00022 2.64157 R7 2.61617 0.00000 0.00000 0.00024 0.00024 2.61640 R8 2.05988 0.00000 0.00000 -0.00002 -0.00002 2.05986 R9 2.70542 0.00000 0.00000 -0.00027 -0.00027 2.70515 R10 2.05246 0.00000 0.00000 -0.00001 -0.00001 2.05245 R11 2.43516 -0.00001 0.00000 -0.00003 -0.00003 2.43513 R12 2.70275 0.00000 0.00000 0.00027 0.00026 2.70301 R13 4.08262 0.00000 0.00000 -0.00028 -0.00028 4.08234 R14 4.42472 -0.00001 0.00000 -0.00045 -0.00045 4.42427 R15 4.23378 -0.00000 0.00000 -0.00044 -0.00044 4.23334 R16 2.62566 -0.00000 0.00000 -0.00024 -0.00024 2.62542 R17 2.05259 0.00000 0.00000 0.00001 0.00001 2.05260 R18 2.06102 0.00000 0.00000 0.00002 0.00002 2.06104 R19 4.41206 0.00000 0.00000 0.00136 0.00136 4.41342 R20 2.02977 -0.00000 0.00000 -0.00002 -0.00002 2.02976 R21 2.02677 0.00000 0.00000 0.00001 0.00001 2.02678 R22 2.90942 -0.00000 0.00000 -0.00003 -0.00003 2.90940 R23 4.60091 -0.00000 0.00000 0.00037 0.00037 4.60128 R24 2.37443 -0.00000 0.00000 -0.00001 -0.00001 2.37442 R25 2.36423 0.00000 0.00000 0.00002 0.00002 2.36425 A1 1.93669 -0.00000 0.00000 0.00112 0.00112 1.93780 A2 1.96979 0.00000 0.00000 0.00083 0.00083 1.97062 A3 1.95739 -0.00000 0.00000 -0.00198 -0.00198 1.95541 A4 1.86520 -0.00000 0.00000 -0.00066 -0.00066 1.86454 A5 1.87070 0.00000 0.00000 0.00050 0.00050 1.87120 A6 1.85812 -0.00000 0.00000 0.00020 0.00020 1.85832 A7 2.12278 -0.00000 0.00000 0.00014 0.00014 2.12292 A8 2.12738 0.00000 0.00000 -0.00024 -0.00025 2.12713 A9 2.03285 0.00000 0.00000 0.00001 0.00001 2.03286 A10 2.14463 0.00000 0.00000 0.00008 0.00008 2.14470 A11 2.07340 -0.00000 0.00000 -0.00014 -0.00014 2.07326 A12 2.06511 -0.00000 0.00000 0.00006 0.00006 2.06518 A13 2.11693 -0.00000 0.00000 -0.00007 -0.00007 2.11685 A14 2.11696 -0.00000 0.00000 -0.00006 -0.00006 2.11690 A15 2.04886 0.00000 0.00000 0.00012 0.00012 2.04898 A16 2.15826 -0.00001 0.00000 0.00023 0.00023 2.15849 A17 2.01115 0.00000 0.00000 -0.00000 -0.00000 2.01115 A18 2.11371 0.00000 0.00000 -0.00024 -0.00023 2.11348 A19 2.14433 0.00001 0.00000 0.00069 0.00069 2.14502 A20 1.72750 0.00001 0.00000 0.00088 0.00088 1.72838 A21 2.55136 0.00001 0.00000 0.00110 0.00110 2.55246 A22 0.83231 0.00000 0.00000 0.00010 0.00010 0.83241 A23 2.13038 -0.00000 0.00000 0.00008 0.00008 2.13047 A24 2.05024 -0.00000 0.00000 -0.00012 -0.00012 2.05011 A25 2.10255 0.00000 0.00000 0.00004 0.00004 2.10259 A26 2.13038 -0.00000 0.00000 -0.00010 -0.00010 2.13028 A27 2.07746 0.00000 0.00000 0.00012 0.00012 2.07758 A28 2.07534 -0.00000 0.00000 -0.00002 -0.00002 2.07532 A29 2.63814 -0.00000 0.00000 0.00029 0.00029 2.63842 A30 1.76167 0.00000 0.00000 0.00032 0.00032 1.76199 A31 2.71960 -0.00001 0.00000 -0.00049 -0.00048 2.71911 A32 2.08601 0.00000 0.00000 0.00003 0.00003 2.08604 A33 2.10188 0.00000 0.00000 -0.00001 -0.00002 2.10186 A34 1.47695 -0.00000 0.00000 -0.00011 -0.00011 1.47685 A35 2.09354 -0.00000 0.00000 -0.00001 -0.00001 2.09353 A36 1.49104 -0.00000 0.00000 -0.00016 -0.00016 1.49088 A37 1.79875 0.00001 0.00000 0.00017 0.00017 1.79891 A38 2.00904 -0.00000 0.00000 -0.00001 -0.00001 2.00904 A39 2.01591 0.00000 0.00000 -0.00001 -0.00001 2.01591 A40 2.25792 0.00000 0.00000 0.00002 0.00002 2.25794 A41 1.80290 -0.00000 0.00000 -0.00012 -0.00012 1.80278 D1 2.93511 -0.00000 0.00000 -0.04788 -0.04788 2.88723 D2 -0.22772 -0.00000 0.00000 -0.05294 -0.05294 -0.28067 D3 -1.25510 -0.00000 0.00000 -0.04737 -0.04737 -1.30247 D4 1.86525 -0.00000 0.00000 -0.05244 -0.05243 1.81282 D5 0.84355 -0.00000 0.00000 -0.04795 -0.04795 0.79559 D6 -2.31929 -0.00000 0.00000 -0.05301 -0.05301 -2.37230 D7 3.11748 -0.00000 0.00000 -0.00528 -0.00528 3.11220 D8 -0.03437 -0.00000 0.00000 -0.00558 -0.00558 -0.03994 D9 -0.00396 0.00000 0.00000 -0.00048 -0.00048 -0.00444 D10 3.12737 0.00000 0.00000 -0.00077 -0.00077 3.12660 D11 -3.11271 0.00000 0.00000 0.00522 0.00522 -3.10750 D12 0.02621 0.00000 0.00000 0.00561 0.00561 0.03182 D13 0.00868 0.00000 0.00000 0.00040 0.00040 0.00908 D14 -3.13559 -0.00000 0.00000 0.00079 0.00079 -3.13479 D15 -0.00501 -0.00000 0.00000 -0.00011 -0.00012 -0.00512 D16 3.10408 0.00000 0.00000 -0.00076 -0.00076 3.10333 D17 -3.13639 -0.00000 0.00000 0.00018 0.00018 -3.13621 D18 -0.02730 0.00000 0.00000 -0.00046 -0.00046 -0.02776 D19 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13888 D20 0.00891 -0.00000 0.00000 0.00074 0.00074 0.00966 D21 0.02857 -0.00000 0.00000 0.00061 0.00061 0.02919 D22 -3.10140 -0.00000 0.00000 0.00137 0.00137 -3.10003 D23 -2.82741 -0.00000 0.00000 -0.00351 -0.00351 -2.83091 D24 0.28290 -0.00000 0.00000 -0.00413 -0.00413 0.27877 D25 0.50570 -0.00000 0.00000 0.00002 0.00002 0.50572 D26 0.75265 0.00000 0.00000 0.00057 0.00057 0.75323 D27 0.90329 0.00000 0.00000 -0.00031 -0.00031 0.90297 D28 -2.64817 -0.00000 0.00000 -0.00077 -0.00077 -2.64894 D29 -2.40122 0.00000 0.00000 -0.00022 -0.00022 -2.40144 D30 -2.25059 0.00000 0.00000 -0.00110 -0.00110 -2.25169 D31 -0.00431 0.00000 0.00000 -0.00082 -0.00082 -0.00513 D32 3.13103 0.00000 0.00000 -0.00157 -0.00157 3.12946 D33 -3.13460 -0.00000 0.00000 -0.00009 -0.00009 -3.13469 D34 0.00073 -0.00000 0.00000 -0.00084 -0.00084 -0.00011 D35 -1.54199 0.00000 0.00000 0.00124 0.00124 -1.54074 D36 1.72351 -0.00000 0.00000 0.00118 0.00118 1.72470 D37 -0.00457 -0.00000 0.00000 0.00026 0.00026 -0.00431 D38 3.13969 -0.00000 0.00000 -0.00013 -0.00013 3.13955 D39 -3.13973 -0.00000 0.00000 0.00103 0.00103 -3.13870 D40 0.00453 -0.00000 0.00000 0.00064 0.00064 0.00517 D41 -0.36751 0.00001 0.00000 0.00578 0.00578 -0.36173 D42 1.55469 -0.00000 0.00000 0.00039 0.00038 1.55507 D43 -1.56287 -0.00000 0.00000 0.00040 0.00040 -1.56248 D44 -0.04340 -0.00000 0.00000 0.00032 0.00032 -0.04308 D45 3.12223 0.00000 0.00000 0.00033 0.00033 3.12256 D46 3.03421 -0.00000 0.00000 0.00044 0.00044 3.03466 D47 -0.08335 -0.00000 0.00000 0.00045 0.00045 -0.08289 D48 -1.63889 -0.00000 0.00000 0.00035 0.00035 -1.63854 D49 1.52673 0.00000 0.00000 0.00036 0.00036 1.52710 D50 -0.77705 -0.00000 0.00000 -0.00205 -0.00205 -0.77911 D51 2.33648 -0.00000 0.00000 -0.00207 -0.00207 2.33441 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.086331 0.001800 NO RMS Displacement 0.014940 0.001200 NO Predicted change in Energy=-4.858349D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5097 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0956 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4044 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3979 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3845 -DE/DX = 0.0 ! ! R8 R(3,12) 1.09 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4315 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0861 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2886 -DE/DX = 0.0 ! ! R12 R(5,7) 1.4304 -DE/DX = 0.0 ! ! R13 R(6,16) 2.1603 -DE/DX = 0.0 ! ! R14 R(6,17) 2.3412 -DE/DX = 0.0 ! ! R15 R(6,18) 2.2402 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0862 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R19 R(11,20) 2.3355 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0741 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0725 -DE/DX = 0.0 ! ! R22 R(16,19) 1.5396 -DE/DX = 0.0 ! ! R23 R(16,22) 2.4349 -DE/DX = 0.0 ! ! R24 R(19,20) 1.2565 -DE/DX = 0.0 ! ! R25 R(19,21) 1.2511 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.028 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.908 -DE/DX = 0.0 ! ! A3 A(2,1,15) 112.037 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.8304 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.2118 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.474 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6341 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.8756 -DE/DX = 0.0 ! ! A9 A(3,2,8) 116.4743 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.8825 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.789 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.3258 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.2867 -DE/DX = 0.0 ! ! A14 A(3,4,11) 121.2893 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.3982 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.6725 -DE/DX = 0.0 ! ! A17 A(4,5,7) 115.2304 -DE/DX = 0.0 ! ! A18 A(6,5,7) 121.0933 -DE/DX = 0.0 ! ! A19 A(5,6,16) 122.9008 -DE/DX = 0.0 ! ! A20 A(5,6,17) 99.0289 -DE/DX = 0.0 ! ! A21 A(5,6,18) 146.245 -DE/DX = 0.0 ! ! A22 A(17,6,18) 47.6936 -DE/DX = 0.0 ! ! A23 A(5,7,8) 122.0667 -DE/DX = 0.0 ! ! A24 A(5,7,10) 117.4628 -DE/DX = 0.0 ! ! A25 A(8,7,10) 120.4693 -DE/DX = 0.0 ! ! A26 A(2,8,7) 122.0562 -DE/DX = 0.0 ! ! A27 A(2,8,9) 119.0365 -DE/DX = 0.0 ! ! A28 A(7,8,9) 118.9072 -DE/DX = 0.0 ! ! A29 A(4,11,20) 151.1706 -DE/DX = 0.0 ! ! A30 A(6,16,19) 100.9547 -DE/DX = 0.0 ! ! A31 A(6,16,22) 155.7938 -DE/DX = 0.0 ! ! A32 A(17,16,18) 119.5215 -DE/DX = 0.0 ! ! A33 A(17,16,19) 120.428 -DE/DX = 0.0 ! ! A34 A(17,16,22) 84.617 -DE/DX = 0.0 ! ! A35 A(18,16,19) 119.9502 -DE/DX = 0.0 ! ! A36 A(18,16,22) 85.4211 -DE/DX = 0.0 ! ! A37 A(19,16,22) 103.0701 -DE/DX = 0.0 ! ! A38 A(16,19,20) 115.1093 -DE/DX = 0.0 ! ! A39 A(16,19,21) 115.5029 -DE/DX = 0.0 ! ! A40 A(20,19,21) 129.3703 -DE/DX = 0.0 ! ! A41 A(11,20,19) 103.2916 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 165.4261 -DE/DX = 0.0 ! ! D2 D(13,1,2,8) -16.0809 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -74.6263 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) 103.8667 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 45.5841 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -135.9229 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.3161 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -2.2886 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -0.2543 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) 179.1411 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -178.0465 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 1.823 -DE/DX = 0.0 ! ! D13 D(3,2,8,7) 0.5201 -DE/DX = 0.0 ! ! D14 D(3,2,8,9) -179.6105 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.2934 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 177.8075 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.6914 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -1.5905 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.8444 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) 0.5533 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 1.6723 -DE/DX = 0.0 ! ! D22 D(11,4,5,7) -177.6188 -DE/DX = 0.0 ! ! D23 D(3,4,11,20) -162.1994 -DE/DX = 0.0 ! ! D24 D(5,4,11,20) 15.9726 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 28.9757 -DE/DX = 0.0 ! ! D26 D(4,5,6,17) 43.1567 -DE/DX = 0.0 ! ! D27 D(4,5,6,18) 51.7366 -DE/DX = 0.0 ! ! D28 D(7,5,6,16) -151.7732 -DE/DX = 0.0 ! ! D29 D(7,5,6,17) -137.5922 -DE/DX = 0.0 ! ! D30 D(7,5,6,18) -129.0123 -DE/DX = 0.0 ! ! D31 D(4,5,7,8) -0.2937 -DE/DX = 0.0 ! ! D32 D(4,5,7,10) 179.3049 -DE/DX = 0.0 ! ! D33 D(6,5,7,8) -179.6047 -DE/DX = 0.0 ! ! D34 D(6,5,7,10) -0.0061 -DE/DX = 0.0 ! ! D35 D(5,6,16,19) -88.2781 -DE/DX = 0.0 ! ! D36 D(5,6,16,22) 98.8178 -DE/DX = 0.0 ! ! D37 D(5,7,8,2) -0.2472 -DE/DX = 0.0 ! ! D38 D(5,7,8,9) 179.8832 -DE/DX = 0.0 ! ! D39 D(10,7,8,2) -179.834 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) 0.2964 -DE/DX = 0.0 ! ! D41 D(4,11,20,19) -20.7256 -DE/DX = 0.0 ! ! D42 D(6,16,19,20) 89.0991 -DE/DX = 0.0 ! ! D43 D(6,16,19,21) -89.5233 -DE/DX = 0.0 ! ! D44 D(17,16,19,20) -2.468 -DE/DX = 0.0 ! ! D45 D(17,16,19,21) 178.9096 -DE/DX = 0.0 ! ! D46 D(18,16,19,20) 173.873 -DE/DX = 0.0 ! ! D47 D(18,16,19,21) -4.7494 -DE/DX = 0.0 ! ! D48 D(22,16,19,20) -93.8815 -DE/DX = 0.0 ! ! D49 D(22,16,19,21) 87.4961 -DE/DX = 0.0 ! ! D50 D(16,19,20,11) -44.6395 -DE/DX = 0.0 ! ! D51 D(21,19,20,11) 133.7521 -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 0.584783D+01 0.148637D+02 0.495800D+02 x -0.273856D+01 -0.696073D+01 -0.232185D+02 y 0.671012D-01 0.170554D+00 0.568908D+00 z -0.516652D+01 -0.131320D+02 -0.438036D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.188484D+03 0.279304D+02 0.310767D+02 aniso 0.129981D+03 0.192612D+02 0.214310D+02 xx 0.170239D+03 0.252268D+02 0.280686D+02 yx 0.142253D+02 0.210797D+01 0.234543D+01 yy 0.141699D+03 0.209976D+02 0.233630D+02 zx 0.365582D+02 0.541736D+01 0.602763D+01 zy 0.267880D+02 0.396957D+01 0.441674D+01 zz 0.253513D+03 0.375668D+02 0.417986D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02394550 -0.14498190 -0.09814116 6 -1.33785186 -0.03228039 -2.62812339 6 0.02360852 -0.06694456 -4.90620007 6 -1.13256277 -0.01880843 -7.25253562 6 -3.82639093 0.05892791 -7.49028341 8 -4.99172166 0.11144138 -9.62786606 6 -5.18813601 0.10387077 -5.15608822 6 -3.96965869 0.06422047 -2.83060877 1 -5.10426565 0.10507900 -1.11049416 1 -7.23676537 0.18242275 -5.25642995 1 -0.03038676 0.01844037 -8.98355198 1 2.08154546 -0.11618436 -4.83161374 1 -1.33818080 0.29653289 1.43934126 1 0.77780177 -2.01882399 0.31290800 1 1.54470856 1.20646814 0.02942446 6 -3.46541706 -1.56179322 -13.02470131 1 -2.60635827 -2.92425490 -11.78950966 1 -5.44671911 -1.69188702 -13.43127060 6 -1.90837655 0.65711571 -14.08149644 8 0.33657358 0.76752128 -13.31604280 8 -3.07086806 2.11560126 -15.53443531 17 -2.96626702 -4.80926172 -16.24544276 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.584783D+01 0.148637D+02 0.495800D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.584783D+01 0.148637D+02 0.495800D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.188484D+03 0.279304D+02 0.310767D+02 aniso 0.129981D+03 0.192612D+02 0.214310D+02 xx 0.158248D+03 0.234499D+02 0.260915D+02 yx 0.182077D+00 0.269810D-01 0.300204D-01 yy 0.142412D+03 0.211033D+02 0.234806D+02 zx 0.138463D+02 0.205181D+01 0.228295D+01 zy 0.317829D+02 0.470974D+01 0.524029D+01 zz 0.264791D+03 0.392380D+02 0.436581D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H9Cl1O3(2-)\ESSELMAN\ 16-May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C9H9O3Cl(-2) constrained\\-2,1\C,0.0133438173,0.07 60836815,0.0526977934\C,0.0258111858,-0.0008970875,1.560448417\C,1.226 9729647,0.0056679286,2.2883239556\C,1.2677780988,-0.0357954466,3.67151 80986\C,0.0670484478,-0.0824394565,4.4497719051\O,0.0518321287,-0.1249 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archive entry for this job was punched. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 1 hours 43 minutes 29.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 30.8 seconds. File lengths (MBytes): RWF= 343 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:07:34 2026.